#------------------------------------------------------------------------------
#$Date: 2025-12-03 00:00:09 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 303999 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135278
loop_
_publ_author_name
'Sakata, Yoko'
'Nakamura, Ryosuke'
'Saito, Takuho'
'Ogoshi, Tomoki'
'Tashiro, Shohei'
'Akine, Shigehisa'
_publ_section_title
;
 Size-selective formation of metallonanobelts via
 tethering-template-directed self-assembly.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d5cc04986e
_journal_year                    2025
_chemical_formula_moiety         C236H317F30N20O89.50Pd5S10
_chemical_formula_sum            'C236 H317 F30 N20 O89.5 Pd5 S10'
_chemical_formula_weight         6288.68
_chemical_name_common            (C20H18N4)5Pd5(C126H204O48)(CF3SO3)10(H2O)12.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8019(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.1133(10)
_cell_length_b                   45.6826(14)
_cell_length_c                   41.2995(12)
_cell_measurement_reflns_used    375609
_cell_measurement_temperature    90
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      3.811
_cell_volume                     62399(3)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.4660
_diffrn_reflns_av_unetI/netI     0.2421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            375609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.000
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_min         3.811
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.753
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             25992
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8662
_refine_ls_number_reflns         64041
_refine_ls_number_restraints     32670
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.3901
_refine_ls_R_factor_gt           0.1751
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3533
_refine_ls_wR_factor_ref         0.4434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16788
_reflns_number_total             64041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04986e2.cif
_cod_data_source_block           r6
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C236 H317 F30 N20 O89.50 Pd5 S10'
_cod_database_code               7135278
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.896
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.72313(8) 0.04862(5) 0.54083(6) 0.1344(10) Uani 1 1 d . U . . .
Pd2 Pd 0.52731(9) 0.13470(5) 0.72045(6) 0.1586(12) Uani 1 1 d . U . . .
Pd3 Pd 0.45867(9) 0.37136(6) 0.74535(7) 0.1704(12) Uani 1 1 d . U . . .
Pd4 Pd 0.65176(8) 0.42769(5) 0.54595(6) 0.1425(11) Uani 1 1 d . U . . .
Pd5 Pd 0.81274(8) 0.24847(5) 0.41424(7) 0.1522(11) Uani 1 1 d . U . . .
C1 C 0.6456(4) 0.0215(2) 0.6837(3) 0.122(3) Uani 1 1 d D U . . .
H1 H 0.6698 0.0251 0.6987 0.147 Uiso 1 1 calc R U . . .
C2 C 0.5822(4) 0.0126(2) 0.6440(3) 0.118(3) Uani 1 1 d D U . . .
H2 H 0.5580 0.0090 0.6291 0.141 Uiso 1 1 calc R U . . .
C3 C 0.6533(4) 0.0245(5) 0.6474(2) 0.113(6) Uani 1 1 d D U . . .
C4 C 0.6915(4) 0.0307(5) 0.6359(3) 0.119(6) Uani 1 1 d D U . . .
H3 H 0.7144 0.0335 0.6503 0.143 Uiso 1 1 calc R U . . .
C5 C 0.6943(4) 0.0327(6) 0.6023(3) 0.119(6) Uani 1 1 d D U . . .
C6 C 0.6614(4) 0.0302(6) 0.5820(3) 0.112(6) Uani 1 1 d D U . . .
C7 C 0.6240(4) 0.0221(5) 0.5933(3) 0.116(6) Uani 1 1 d D U . . .
H4 H 0.6014 0.0187 0.5788 0.139 Uiso 1 1 calc R U . . .
C8 C 0.6212(4) 0.0193(4) 0.6266(3) 0.104(5) Uani 1 1 d D U . . .
N1 N 0.7323(4) 0.0411(5) 0.5883(4) 0.134(5) Uani 1 1 d D U . . .
H5 H 0.7508 0.0265 0.5915 0.161 Uiso 1 1 calc R U . . .
H6 H 0.7423 0.0575 0.5983 0.161 Uiso 1 1 calc R U . . .
N2 N 0.6668(5) 0.0343(4) 0.5479(3) 0.118(5) Uani 1 1 d D U . . .
H7 H 0.6485 0.0476 0.5398 0.141 Uiso 1 1 calc R U . . .
H8 H 0.6624 0.0171 0.5373 0.141 Uiso 1 1 calc R U . . .
C9 C 0.6103(4) 0.0428(3) 0.6878(4) 0.109(5) Uani 1 1 d D U . . .
C10 C 0.6131(5) 0.0674(4) 0.7080(5) 0.131(7) Uani 1 1 d D U . . .
H9 H 0.6362 0.0706 0.7222 0.158 Uiso 1 1 calc R U . . .
C11 C 0.5807(5) 0.0871(3) 0.7068(5) 0.117(6) Uani 1 1 d D U . . .
C12 C 0.5477(4) 0.0825(3) 0.6866(5) 0.113(5) Uani 1 1 d D U . . .
C13 C 0.5453(4) 0.0582(3) 0.6660(4) 0.113(5) Uani 1 1 d D U . . .
H10 H 0.5222 0.0549 0.6520 0.136 Uiso 1 1 calc R U . . .
C14 C 0.5780(4) 0.0389(3) 0.6667(4) 0.107(5) Uani 1 1 d D U . . .
N3 N 0.5809(5) 0.1134(3) 0.7270(4) 0.142(5) Uani 1 1 d D U . . .
H11 H 0.6014 0.1254 0.7216 0.171 Uiso 1 1 calc R U . . .
H12 H 0.5850 0.1084 0.7482 0.171 Uiso 1 1 calc R U . . .
N4 N 0.5155(4) 0.1046(3) 0.6857(4) 0.126(4) Uani 1 1 d D U . . .
H13 H 0.4913 0.0958 0.6890 0.151 Uiso 1 1 calc R U . . .
H14 H 0.5138 0.1134 0.6659 0.151 Uiso 1 1 calc R U . . .
C15 C 0.6265(5) -0.0089(3) 0.6863(4) 0.125(5) Uani 1 1 d D U . . .
C16 C 0.6403(6) -0.0305(4) 0.7086(5) 0.133(7) Uani 1 1 d D U . . .
H15 H 0.6628 -0.0271 0.7232 0.160 Uiso 1 1 calc R U . . .
C17 C 0.6196(7) -0.0569(3) 0.7084(5) 0.138(8) Uani 1 1 d D U . . .
H16 H 0.6290 -0.0722 0.7223 0.166 Uiso 1 1 calc R U . . .
C18 C 0.5858(6) -0.0613(3) 0.6886(6) 0.135(8) Uani 1 1 d D U . . .
H17 H 0.5719 -0.0794 0.6893 0.162 Uiso 1 1 calc R U . . .
C19 C 0.5714(5) -0.0393(3) 0.6672(5) 0.118(6) Uani 1 1 d D U . . .
H18 H 0.5477 -0.0421 0.6536 0.141 Uiso 1 1 calc R U . . .
C20 C 0.5934(5) -0.0132(3) 0.6666(4) 0.121(5) Uani 1 1 d D U . . .
C21 C 0.4600(4) 0.2403(3) 0.8169(3) 0.129(3) Uani 1 1 d D U . . .
H19 H 0.4834 0.2421 0.8329 0.155 Uiso 1 1 calc DR U . . .
C22 C 0.3990(4) 0.2350(3) 0.7745(3) 0.131(3) Uani 1 1 d D U . . .
H20 H 0.3755 0.2331 0.7585 0.157 Uiso 1 1 calc R U . . .
C23 C 0.4657(5) 0.2178(4) 0.7896(4) 0.115(5) Uani 1 1 d D U . . .
C24 C 0.5021(5) 0.2020(4) 0.7871(5) 0.127(6) Uani 1 1 d D U . . .
H21 H 0.5254 0.2054 0.8010 0.152 Uiso 1 1 calc R U . . .
C25 C 0.5008(5) 0.1808(5) 0.7623(5) 0.125(6) Uani 1 1 d D U . . .
C26 C 0.4696(5) 0.1778(4) 0.7409(5) 0.114(6) Uani 1 1 d D U . . .
C27 C 0.4341(5) 0.1938(4) 0.7430(4) 0.124(6) Uani 1 1 d D U . . .
H22 H 0.4112 0.1909 0.7286 0.149 Uiso 1 1 calc R U . . .
C28 C 0.4346(5) 0.2145(4) 0.7678(4) 0.123(6) Uani 1 1 d D U . . .
N5 N 0.5383(4) 0.1655(4) 0.7551(5) 0.151(6) Uani 1 1 d D U . . .
H23 H 0.5489 0.1568 0.7734 0.182 Uiso 1 1 calc R U . . .
H24 H 0.5567 0.1786 0.7482 0.182 Uiso 1 1 calc R U . . .
N6 N 0.4714(5) 0.1539(4) 0.7182(4) 0.156(6) Uani 1 1 d D U . . .
H25 H 0.4658 0.1607 0.6978 0.187 Uiso 1 1 calc R U . . .
H26 H 0.4524 0.1403 0.7227 0.187 Uiso 1 1 calc R U . . .
C29 C 0.4492(5) 0.2684(3) 0.7978(4) 0.112(5) Uani 1 1 d D U . . .
C30 C 0.4714(6) 0.2946(3) 0.8012(5) 0.142(7) Uani 1 1 d D U . . .
H27 H 0.4943 0.2963 0.8158 0.171 Uiso 1 1 calc R U . . .
C31 C 0.4576(6) 0.3184(3) 0.7818(5) 0.134(6) Uani 1 1 d D U . . .
C32 C 0.4255(6) 0.3158(3) 0.7606(6) 0.140(7) Uani 1 1 d D U . . .
C33 C 0.4045(6) 0.2893(3) 0.7565(5) 0.129(6) Uani 1 1 d D U . . .
H28 H 0.3822 0.2874 0.7413 0.155 Uiso 1 1 calc R U . . .
C34 C 0.4180(5) 0.2657(3) 0.7760(4) 0.119(5) Uani 1 1 d D U . . .
N7 N 0.4794(5) 0.3465(3) 0.7820(5) 0.157(6) Uani 1 1 d D U . . .
H29 H 0.5063 0.3432 0.7802 0.188 Uiso 1 1 calc DR U . . .
H30 H 0.4761 0.3559 0.8011 0.188 Uiso 1 1 calc R U . . .
N8 N 0.4143(6) 0.3412(3) 0.7401(5) 0.159(6) Uani 1 1 d D U . . .
H31 H 0.3905 0.3489 0.7462 0.191 Uiso 1 1 calc DR U . . .
H32 H 0.4111 0.3357 0.7190 0.191 Uiso 1 1 calc R U . . .
C35 C 0.4200(4) 0.2304(5) 0.8312(3) 0.137(6) Uani 1 1 d D U . . .
C36 C 0.4157(5) 0.2265(5) 0.8649(3) 0.154(8) Uani 1 1 d D U . . .
H33 H 0.4369 0.2307 0.8806 0.185 Uiso 1 1 calc DR U . . .
C37 C 0.3784(6) 0.2161(6) 0.8734(4) 0.151(9) Uani 1 1 d D U . . .
H34 H 0.3755 0.2092 0.8948 0.182 Uiso 1 1 calc R U . . .
C38 C 0.3457(6) 0.2154(7) 0.8521(5) 0.163(9) Uani 1 1 d D U . . .
H35 H 0.3199 0.2111 0.8599 0.196 Uiso 1 1 calc R U . . .
C39 C 0.3495(5) 0.2209(6) 0.8185(4) 0.150(8) Uani 1 1 d D U . . .
H36 H 0.3271 0.2200 0.8032 0.180 Uiso 1 1 calc R U . . .
C40 C 0.3890(5) 0.2280(5) 0.8097(3) 0.141(6) Uani 1 1 d D U . . .
C41 C 0.5612(4) 0.4783(3) 0.6772(3) 0.121(3) Uani 1 1 d D U . . .
H37 H 0.5848 0.4803 0.6932 0.145 Uiso 1 1 calc R U . . .
C42 C 0.4993(4) 0.4723(3) 0.6354(3) 0.123(3) Uani 1 1 d D U . . .
H38 H 0.4757 0.4704 0.6194 0.148 Uiso 1 1 calc R U . . .
C43 C 0.5298(5) 0.4550(4) 0.6859(4) 0.124(6) Uani 1 1 d D U . . .
C44 C 0.5339(6) 0.4387(5) 0.7149(4) 0.142(8) Uani 1 1 d D U . . .
H39 H 0.5563 0.4408 0.7300 0.170 Uiso 1 1 calc R U . . .
C45 C 0.5020(6) 0.4190(5) 0.7197(5) 0.129(7) Uani 1 1 d D U . . .
C46 C 0.4695(5) 0.4169(5) 0.6994(4) 0.122(6) Uani 1 1 d D U . . .
C47 C 0.4665(5) 0.4321(4) 0.6701(4) 0.125(6) Uani 1 1 d D U . . .
H40 H 0.4446 0.4292 0.6546 0.150 Uiso 1 1 calc R U . . .
C48 C 0.4976(5) 0.4517(4) 0.6650(4) 0.111(5) Uani 1 1 d D U . . .
N9 N 0.5035(6) 0.4002(5) 0.7486(4) 0.169(7) Uani 1 1 d D U . . .
H41 H 0.5013 0.4113 0.7667 0.202 Uiso 1 1 calc R U . . .
H42 H 0.5276 0.3906 0.7502 0.202 Uiso 1 1 calc R U . . .
N10 N 0.4408(5) 0.3942(4) 0.7061(5) 0.158(6) Uani 1 1 d D U . . .
H43 H 0.4381 0.3819 0.6887 0.190 Uiso 1 1 calc R U . . .
H44 H 0.4162 0.4024 0.7091 0.190 Uiso 1 1 calc R U . . .
C49 C 0.5721(4) 0.4688(5) 0.6428(3) 0.119(6) Uani 1 1 d D U . . .
C50 C 0.6119(4) 0.4617(5) 0.6353(4) 0.122(6) Uani 1 1 d D U . . .
H45 H 0.6339 0.4631 0.6509 0.146 Uiso 1 1 calc R U . . .
C51 C 0.6172(4) 0.4525(6) 0.6032(4) 0.133(7) Uani 1 1 d D U . . .
C52 C 0.5855(4) 0.4501(6) 0.5817(4) 0.124(7) Uani 1 1 d D U . . .
C53 C 0.5457(4) 0.4558(5) 0.5899(3) 0.117(6) Uani 1 1 d D U . . .
H46 H 0.5235 0.4535 0.5747 0.141 Uiso 1 1 calc R U . . .
C54 C 0.5404(4) 0.4650(5) 0.6217(3) 0.120(6) Uani 1 1 d D U . . .
N11 N 0.6568(4) 0.4425(4) 0.5933(4) 0.139(5) Uani 1 1 d D U . . .
H47 H 0.6660 0.4277 0.6066 0.167 Uiso 1 1 calc DR U . . .
H48 H 0.6749 0.4575 0.5949 0.167 Uiso 1 1 calc R U . . .
N12 N 0.5933(5) 0.4401(4) 0.5486(3) 0.132(5) Uani 1 1 d D U . . .
H49 H 0.5878 0.4549 0.5342 0.159 Uiso 1 1 calc R U . . .
H50 H 0.5768 0.4248 0.5431 0.159 Uiso 1 1 calc R U . . .
C55 C 0.5362(5) 0.5064(3) 0.6713(4) 0.122(5) Uani 1 1 d D U . . .
C56 C 0.5467(6) 0.5332(3) 0.6872(5) 0.128(6) Uani 1 1 d D U . . .
H51 H 0.5689 0.5349 0.7025 0.154 Uiso 1 1 calc R U . . .
C57 C 0.5218(7) 0.5566(3) 0.6784(6) 0.139(8) Uani 1 1 d D U . . .
H52 H 0.5288 0.5756 0.6860 0.166 Uiso 1 1 calc R U . . .
C58 C 0.4876(7) 0.5530(4) 0.6591(6) 0.152(9) Uani 1 1 d D U . . .
H53 H 0.4686 0.5685 0.6574 0.183 Uiso 1 1 calc R U . . .
C59 C 0.4793(6) 0.5269(4) 0.6414(5) 0.140(7) Uani 1 1 d D U . . .
H54 H 0.4586 0.5255 0.6248 0.168 Uiso 1 1 calc R U . . .
C60 C 0.5045(5) 0.5031(3) 0.6505(4) 0.118(5) Uani 1 1 d D U . . .
C61 C 0.8040(4) 0.3904(3) 0.4525(3) 0.121(3) Uani 1 1 d D U . . .
H55 H 0.8280 0.3921 0.4681 0.146 Uiso 1 1 calc R U . . .
C62 C 0.7414(4) 0.3856(3) 0.4118(3) 0.117(3) Uani 1 1 d D U . . .
H56 H 0.7175 0.3840 0.3961 0.141 Uiso 1 1 calc R U . . .
C63 C 0.7628(4) 0.3958(5) 0.4675(3) 0.109(5) Uani 1 1 d D U . . .
C64 C 0.7591(4) 0.4037(5) 0.5003(3) 0.108(6) Uani 1 1 d D U . . .
H57 H 0.7818 0.4055 0.5151 0.130 Uiso 1 1 calc R U . . .
C65 C 0.7194(4) 0.4089(6) 0.5095(3) 0.109(6) Uani 1 1 d D U . . .
C66 C 0.6878(4) 0.4079(6) 0.4882(4) 0.116(6) Uani 1 1 d D U . . .
C67 C 0.6915(4) 0.3998(5) 0.4559(3) 0.103(5) Uani 1 1 d D U . . .
H58 H 0.6687 0.3983 0.4412 0.124 Uiso 1 1 calc R U . . .
C68 C 0.7306(4) 0.3941(4) 0.4466(3) 0.104(5) Uani 1 1 d D U . . .
N13 N 0.7121(5) 0.4180(4) 0.5430(3) 0.137(5) Uani 1 1 d D U . . .
H59 H 0.7274 0.4339 0.5484 0.164 Uiso 1 1 calc R U . . .
H60 H 0.7192 0.4032 0.5570 0.164 Uiso 1 1 calc DR U . . .
N14 N 0.6482(4) 0.4133(5) 0.5002(4) 0.138(6) Uani 1 1 d D U . . .
H61 H 0.6335 0.3965 0.4991 0.165 Uiso 1 1 calc R U . . .
H62 H 0.6351 0.4269 0.4874 0.165 Uiso 1 1 calc R U . . .
C69 C 0.7981(5) 0.3599(3) 0.4369(4) 0.107(5) Uani 1 1 d D U . . .
C70 C 0.8248(5) 0.3365(3) 0.4438(5) 0.117(6) Uani 1 1 d D U . . .
H63 H 0.8479 0.3386 0.4581 0.140 Uiso 1 1 calc DR U . . .
C71 C 0.8152(6) 0.3097(3) 0.4284(5) 0.113(5) Uani 1 1 d D U . . .
C72 C 0.7832(5) 0.3072(3) 0.4070(5) 0.107(5) Uani 1 1 d D U . . .
C73 C 0.7567(5) 0.3306(3) 0.4006(5) 0.114(5) Uani 1 1 d D U . . .
H64 H 0.7334 0.3285 0.3864 0.137 Uiso 1 1 calc R U . . .
C74 C 0.7660(5) 0.3572(3) 0.4160(4) 0.105(5) Uani 1 1 d D U . . .
N15 N 0.8387(5) 0.2832(3) 0.4364(5) 0.146(5) Uani 1 1 d D U . . .
H65 H 0.8399 0.2804 0.4582 0.175 Uiso 1 1 calc R U . . .
H66 H 0.8644 0.2854 0.4299 0.175 Uiso 1 1 calc R U . . .
N16 N 0.7747(5) 0.2780(3) 0.3930(4) 0.126(4) Uani 1 1 d D U . . .
H67 H 0.7781 0.2784 0.3713 0.151 Uiso 1 1 calc R U . . .
H68 H 0.7487 0.2728 0.3963 0.151 Uiso 1 1 calc R U . . .
C75 C 0.8046(5) 0.4112(4) 0.4232(4) 0.123(6) Uani 1 1 d D U . . .
C76 C 0.8367(6) 0.4313(5) 0.4190(5) 0.139(7) Uani 1 1 d D U . . .
H69 H 0.8596 0.4326 0.4337 0.166 Uiso 1 1 calc DR U . . .
C77 C 0.8318(7) 0.4488(5) 0.3916(6) 0.156(10) Uani 1 1 d D U . . .
H70 H 0.8511 0.4637 0.3882 0.187 Uiso 1 1 calc R U . . .
C78 C 0.8003(7) 0.4454(5) 0.3695(5) 0.135(8) Uani 1 1 d D U . . .
H71 H 0.8001 0.4567 0.3501 0.162 Uiso 1 1 calc R U . . .
C79 C 0.7679(6) 0.4257(4) 0.3741(4) 0.126(7) Uani 1 1 d D U . . .
H72 H 0.7450 0.4243 0.3594 0.151 Uiso 1 1 calc R U . . .
C80 C 0.7727(5) 0.4087(3) 0.4024(4) 0.112(5) Uani 1 1 d D U . . .
C81 C 0.8584(4) 0.1086(3) 0.4456(3) 0.125(3) Uani 1 1 d D U . . .
H73 H 0.8820 0.1109 0.4614 0.149 Uiso 1 1 calc R U . . .
C82 C 0.7959(4) 0.1028(3) 0.4043(3) 0.120(3) Uani 1 1 d D U . . .
H74 H 0.7724 0.1003 0.3885 0.144 Uiso 1 1 calc DR U . . .
C83 C 0.8415(5) 0.1374(3) 0.4308(4) 0.116(5) Uani 1 1 d D U . . .
C84 C 0.8568(6) 0.1650(3) 0.4403(5) 0.128(6) Uani 1 1 d D U . . .
H75 H 0.8785 0.1672 0.4561 0.153 Uiso 1 1 calc R U . . .
C85 C 0.8378(6) 0.1891(3) 0.4249(6) 0.126(6) Uani 1 1 d D U . . .
C86 C 0.8062(6) 0.1860(3) 0.4037(5) 0.118(6) Uani 1 1 d D U . . .
C87 C 0.7903(5) 0.1589(3) 0.3952(4) 0.107(5) Uani 1 1 d D U . . .
H76 H 0.7679 0.1569 0.3801 0.128 Uiso 1 1 calc R U . . .
C88 C 0.8091(5) 0.1348(3) 0.4100(4) 0.112(5) Uani 1 1 d D U . . .
N17 N 0.8489(6) 0.2191(3) 0.4347(5) 0.151(5) Uani 1 1 d D U . . .
H77 H 0.8747 0.2228 0.4293 0.181 Uiso 1 1 calc R U . . .
H78 H 0.8480 0.2207 0.4566 0.181 Uiso 1 1 calc DR U . . .
N18 N 0.7870(5) 0.2128(3) 0.3922(4) 0.131(4) Uani 1 1 d D U . . .
H79 H 0.7603 0.2122 0.3963 0.158 Uiso 1 1 calc R U . . .
H80 H 0.7892 0.2143 0.3704 0.158 Uiso 1 1 calc R U . . .
C89 C 0.8208(4) 0.0943(4) 0.4595(3) 0.117(6) Uani 1 1 d D U . . .
C90 C 0.8209(4) 0.0833(5) 0.4912(4) 0.112(6) Uani 1 1 d D U . . .
H81 H 0.8445 0.0833 0.5052 0.135 Uiso 1 1 calc R U . . .
C91 C 0.7836(5) 0.0723(5) 0.5011(3) 0.102(6) Uani 1 1 d D U . . .
C92 C 0.7512(5) 0.0696(6) 0.4804(4) 0.110(6) Uani 1 1 d D U . . .
C93 C 0.7524(4) 0.0791(5) 0.4482(4) 0.110(6) Uani 1 1 d D U . . .
H82 H 0.7296 0.0773 0.4334 0.132 Uiso 1 1 calc R U . . .
C94 C 0.7885(5) 0.0915(4) 0.4388(3) 0.110(5) Uani 1 1 d D U . . .
N19 N 0.7798(5) 0.0614(4) 0.5343(3) 0.127(5) Uani 1 1 d D U . . .
H83 H 0.7869 0.0757 0.5487 0.152 Uiso 1 1 calc R U . . .
H84 H 0.7970 0.0460 0.5379 0.152 Uiso 1 1 calc R U . . .
N20 N 0.7132(4) 0.0579(4) 0.4927(4) 0.124(5) Uani 1 1 d D U . . .
H85 H 0.7058 0.0413 0.4817 0.149 Uiso 1 1 calc R U . . .
H86 H 0.6930 0.0713 0.4899 0.149 Uiso 1 1 calc R U . . .
C95 C 0.8664(5) 0.0894(4) 0.4158(4) 0.139(6) Uani 1 1 d D U . . .
C96 C 0.9042(5) 0.0755(5) 0.4122(5) 0.149(8) Uani 1 1 d D U . . .
H87 H 0.9266 0.0780 0.4272 0.178 Uiso 1 1 calc DR U . . .
C97 C 0.9058(6) 0.0579(6) 0.3849(6) 0.154(9) Uani 1 1 d D U . . .
H88 H 0.9303 0.0480 0.3808 0.185 Uiso 1 1 calc R U . . .
C98 C 0.8734(7) 0.0545(6) 0.3638(5) 0.156(9) Uani 1 1 d D U . . .
H89 H 0.8762 0.0424 0.3454 0.188 Uiso 1 1 calc R U . . .
C99 C 0.8356(6) 0.0680(5) 0.3680(5) 0.151(8) Uani 1 1 d D U . . .
H90 H 0.8128 0.0648 0.3536 0.181 Uiso 1 1 calc R U . . .
C100 C 0.8346(5) 0.0866(4) 0.3951(4) 0.135(6) Uani 1 1 d D U . . .
Pd6 Pd 0.73856(7) -0.03077(5) 0.05258(6) 0.1379(11) Uani 1 1 d . U . . .
Pd7 Pd 0.51967(7) 0.04877(5) 0.21829(6) 0.1315(10) Uani 1 1 d . U . . .
Pd8 Pd 0.45117(10) 0.28439(6) 0.23188(8) 0.1872(14) Uani 1 1 d . U . . .
Pd9 Pd 0.65680(9) 0.34715(5) 0.04511(7) 0.1647(12) Uani 1 1 d . U . . .
Pd10 Pd 0.83185(8) 0.16667(5) -0.07323(6) 0.1472(11) Uani 1 1 d . U . . .
C101 C 0.6432(4) -0.0626(3) 0.1874(3) 0.120(3) Uani 1 1 d D U . . .
H91 H 0.6654 -0.0596 0.2044 0.144 Uiso 1 1 calc R U . . .
C102 C 0.5854(4) -0.0702(3) 0.1423(3) 0.113(3) Uani 1 1 d D U . . .
H92 H 0.5631 -0.0733 0.1254 0.136 Uiso 1 1 calc R U . . .
C103 C 0.6557(4) -0.0588(5) 0.1521(3) 0.116(6) Uani 1 1 d D U . . .
C104 C 0.6956(4) -0.0514(5) 0.1446(3) 0.118(6) Uani 1 1 d D U . . .
H93 H 0.7167 -0.0492 0.1608 0.142 Uiso 1 1 calc R U . . .
C105 C 0.7017(4) -0.0476(6) 0.1115(3) 0.104(6) Uani 1 1 d D U . . .
C106 C 0.6728(4) -0.0521(6) 0.0885(3) 0.110(6) Uani 1 1 d D U . . .
C107 C 0.6332(4) -0.0591(5) 0.0959(3) 0.109(6) Uani 1 1 d D U . . .
H94 H 0.6122 -0.0610 0.0796 0.131 Uiso 1 1 calc R U . . .
C108 C 0.6267(4) -0.0631(4) 0.1286(3) 0.106(5) Uani 1 1 d D U . . .
N21 N 0.7418(4) -0.0391(4) 0.1013(4) 0.131(5) Uani 1 1 d D U . . .
H95 H 0.7598 -0.0537 0.1058 0.157 Uiso 1 1 calc R U . . .
H96 H 0.7504 -0.0228 0.1123 0.157 Uiso 1 1 calc R U . . .
N22 N 0.6827(5) -0.0460(5) 0.0556(3) 0.133(5) Uani 1 1 d D U . . .
H97 H 0.6650 -0.0325 0.0470 0.160 Uiso 1 1 calc R U . . .
H98 H 0.6800 -0.0626 0.0437 0.160 Uiso 1 1 calc R U . . .
C109 C 0.6073(4) -0.0412(3) 0.1891(4) 0.110(5) Uani 1 1 d D U . . .
C110 C 0.6076(5) -0.0170(4) 0.2104(4) 0.114(5) Uani 1 1 d D U . . .
H99 H 0.6293 -0.0137 0.2258 0.136 Uiso 1 1 calc R U . . .
C111 C 0.5739(5) 0.0018(4) 0.2075(5) 0.114(6) Uani 1 1 d D U . . .
C112 C 0.5439(5) -0.0029(4) 0.1849(5) 0.108(5) Uani 1 1 d D U . . .
C113 C 0.5443(4) -0.0264(3) 0.1633(4) 0.103(5) Uani 1 1 d D U . . .
H100 H 0.5226 -0.0300 0.1480 0.124 Uiso 1 1 calc R U . . .
C114 C 0.5783(5) -0.0445(3) 0.1655(4) 0.110(5) Uani 1 1 d D U . . .
N23 N 0.5716(5) 0.0287(3) 0.2272(4) 0.137(5) Uani 1 1 d D U . . .
H101 H 0.5923 0.0409 0.2225 0.165 Uiso 1 1 calc R U . . .
H102 H 0.5743 0.0240 0.2486 0.165 Uiso 1 1 calc R U . . .
N24 N 0.5090(4) 0.0171(3) 0.1841(4) 0.114(4) Uani 1 1 d D U . . .
H103 H 0.4861 0.0071 0.1883 0.137 Uiso 1 1 calc R U . . .
H104 H 0.5056 0.0254 0.1641 0.137 Uiso 1 1 calc R U . . .
C115 C 0.6233(5) -0.0931(3) 0.1872(4) 0.123(5) Uani 1 1 d D U . . .
C116 C 0.6365(6) -0.1152(4) 0.2094(5) 0.138(7) Uani 1 1 d D U . . .
H105 H 0.6584 -0.1126 0.2249 0.165 Uiso 1 1 calc R U . . .
C117 C 0.6146(7) -0.1411(4) 0.2067(6) 0.142(8) Uani 1 1 d D U . . .
H106 H 0.6199 -0.1561 0.2222 0.171 Uiso 1 1 calc R U . . .
C118 C 0.5858(8) -0.1456(4) 0.1826(6) 0.149(9) Uani 1 1 d D U . . .
H107 H 0.5741 -0.1645 0.1804 0.179 Uiso 1 1 calc R U . . .
C119 C 0.5725(7) -0.1234(4) 0.1607(5) 0.139(7) Uani 1 1 d D U . . .
H108 H 0.5512 -0.1262 0.1448 0.166 Uiso 1 1 calc R U . . .
C120 C 0.5938(5) -0.0968(3) 0.1646(4) 0.115(5) Uani 1 1 d D U . . .
C121 C 0.4461(4) 0.1560(3) 0.3079(3) 0.129(3) Uani 1 1 d D U . . .
H109 H 0.4684 0.1584 0.3249 0.155 Uiso 1 1 calc R U . . .
C122 C 0.3877(4) 0.1495(3) 0.2630(3) 0.132(3) Uani 1 1 d D U . . .
H110 H 0.3653 0.1471 0.2461 0.159 Uiso 1 1 calc R U . . .
C123 C 0.4538(5) 0.1327(4) 0.2818(4) 0.116(5) Uani 1 1 d D U . . .
C124 C 0.4902(5) 0.1166(4) 0.2811(4) 0.118(6) Uani 1 1 d D U . . .
H111 H 0.5115 0.1190 0.2972 0.141 Uiso 1 1 calc R U . . .
C125 C 0.4931(5) 0.0969(4) 0.2552(5) 0.115(6) Uani 1 1 d D U . . .
C126 C 0.4619(5) 0.0915(4) 0.2344(4) 0.106(5) Uani 1 1 d D U . . .
C127 C 0.4270(5) 0.1086(4) 0.2339(4) 0.118(6) Uani 1 1 d D U . . .
H112 H 0.4063 0.1066 0.2173 0.141 Uiso 1 1 calc R U . . .
C128 C 0.4239(5) 0.1288(4) 0.2590(4) 0.113(5) Uani 1 1 d D U . . .
N25 N 0.5295(4) 0.0787(4) 0.2522(4) 0.125(5) Uani 1 1 d D U . . .
H113 H 0.5360 0.0699 0.2715 0.150 Uiso 1 1 calc R U . . .
H114 H 0.5506 0.0903 0.2470 0.150 Uiso 1 1 calc R U . . .
N26 N 0.4681(5) 0.0697(4) 0.2097(4) 0.133(5) Uani 1 1 d D U . . .
H115 H 0.4683 0.0786 0.1899 0.159 Uiso 1 1 calc R U . . .
H116 H 0.4473 0.0567 0.2092 0.159 Uiso 1 1 calc R U . . .
C129 C 0.4359(5) 0.1836(3) 0.2877(4) 0.119(5) Uani 1 1 d D U . . .
C130 C 0.4563(6) 0.2103(3) 0.2926(4) 0.125(6) Uani 1 1 d D U . . .
H117 H 0.4765 0.2129 0.3095 0.149 Uiso 1 1 calc R U . . .
C131 C 0.4449(7) 0.2331(3) 0.2711(5) 0.136(7) Uani 1 1 d D U . . .
C132 C 0.4143(7) 0.2300(4) 0.2485(6) 0.149(7) Uani 1 1 d D U . . .
C133 C 0.3934(6) 0.2035(3) 0.2446(5) 0.134(6) Uani 1 1 d D U . . .
H118 H 0.3715 0.2014 0.2290 0.161 Uiso 1 1 calc R U . . .
C134 C 0.4063(5) 0.1803(3) 0.2646(4) 0.120(5) Uani 1 1 d D U . . .
N27 N 0.4675(6) 0.2608(4) 0.2712(5) 0.173(7) Uani 1 1 d D U . . .
H119 H 0.4945 0.2570 0.2714 0.208 Uiso 1 1 calc R U . . .
H120 H 0.4625 0.2711 0.2894 0.208 Uiso 1 1 calc R U . . .
N28 N 0.4063(7) 0.2542(4) 0.2252(5) 0.192(8) Uani 1 1 d D U . . .
H121 H 0.3819 0.2625 0.2287 0.230 Uiso 1 1 calc R U . . .
H122 H 0.4057 0.2473 0.2046 0.230 Uiso 1 1 calc R U . . .
C135 C 0.4049(4) 0.1470(5) 0.3206(4) 0.141(6) Uani 1 1 d D U . . .
C136 C 0.4000(6) 0.1413(7) 0.3541(4) 0.171(8) Uani 1 1 d D U . . .
H123 H 0.4214 0.1431 0.3701 0.205 Uiso 1 1 calc R U . . .
C137 C 0.3612(7) 0.1330(8) 0.3612(4) 0.178(10) Uani 1 1 d D U . . .
H124 H 0.3555 0.1298 0.3832 0.213 Uiso 1 1 calc R U . . .
C138 C 0.3310(6) 0.1293(7) 0.3381(5) 0.169(9) Uani 1 1 d D U . . .
H125 H 0.3051 0.1233 0.3447 0.203 Uiso 1 1 calc R U . . .
C139 C 0.3364(5) 0.1339(6) 0.3047(5) 0.168(8) Uani 1 1 d D U . . .
H126 H 0.3157 0.1304 0.2884 0.202 Uiso 1 1 calc R U . . .
C140 C 0.3752(5) 0.1440(5) 0.2980(3) 0.137(6) Uani 1 1 d D U . . .
C141 C 0.5579(4) 0.3947(3) 0.1721(3) 0.133(3) Uani 1 1 d D U . . .
H127 H 0.5805 0.3960 0.1891 0.159 Uiso 1 1 calc R U . . .
C142 C 0.4985(4) 0.3906(3) 0.1280(3) 0.129(3) Uani 1 1 d D U . . .
H128 H 0.4759 0.3894 0.1111 0.155 Uiso 1 1 calc R U . . .
C143 C 0.5254(5) 0.3716(4) 0.1788(4) 0.119(6) Uani 1 1 d D U . . .
C144 C 0.5284(5) 0.3533(4) 0.2064(4) 0.129(6) Uani 1 1 d D U . . .
H129 H 0.5505 0.3542 0.2219 0.155 Uiso 1 1 calc R U . . .
C145 C 0.4961(6) 0.3336(5) 0.2091(5) 0.133(7) Uani 1 1 d D U . . .
C146 C 0.4672(6) 0.3303(5) 0.1858(5) 0.129(7) Uani 1 1 d D U . . .
C147 C 0.4641(5) 0.3486(4) 0.1589(4) 0.127(6) Uani 1 1 d D U . . .
H130 H 0.4423 0.3471 0.1430 0.152 Uiso 1 1 calc R U . . .
C148 C 0.4948(5) 0.3692(4) 0.1565(4) 0.125(6) Uani 1 1 d D U . . .
N29 N 0.4972(6) 0.3128(4) 0.2363(4) 0.154(6) Uani 1 1 d D U . . .
H131 H 0.4958 0.3228 0.2553 0.185 Uiso 1 1 calc R U . . .
H132 H 0.5210 0.3029 0.2368 0.185 Uiso 1 1 calc R U . . .
N30 N 0.4377(5) 0.3075(4) 0.1903(4) 0.160(6) Uani 1 1 d D U . . .
H133 H 0.4371 0.2951 0.1731 0.192 Uiso 1 1 calc DR U . . .
H134 H 0.4127 0.3156 0.1914 0.192 Uiso 1 1 calc R U . . .
C149 C 0.5709(4) 0.3864(5) 0.1380(3) 0.125(6) Uani 1 1 d D U . . .
C150 C 0.6114(4) 0.3809(6) 0.1310(4) 0.132(7) Uani 1 1 d D U . . .
H135 H 0.6331 0.3842 0.1465 0.158 Uiso 1 1 calc R U . . .
C151 C 0.6179(4) 0.3704(6) 0.0995(4) 0.131(6) Uani 1 1 d D U . . .
C152 C 0.5874(5) 0.3677(6) 0.0769(4) 0.132(7) Uani 1 1 d D U . . .
C153 C 0.5476(4) 0.3754(6) 0.0835(3) 0.133(7) Uani 1 1 d D U . . .
H136 H 0.5264 0.3747 0.0672 0.160 Uiso 1 1 calc R U . . .
C154 C 0.5406(4) 0.3842(5) 0.1153(3) 0.124(6) Uani 1 1 d D U . . .
N31 N 0.6590(4) 0.3636(5) 0.0897(4) 0.169(6) Uani 1 1 d D U . . .
H137 H 0.6707 0.3504 0.1038 0.203 Uiso 1 1 calc R U . . .
H138 H 0.6743 0.3801 0.0904 0.203 Uiso 1 1 calc R U . . .
N32 N 0.5974(5) 0.3597(5) 0.0436(3) 0.159(6) Uani 1 1 d D U . . .
H139 H 0.5935 0.3752 0.0301 0.191 Uiso 1 1 calc R U . . .
H140 H 0.5813 0.3447 0.0362 0.191 Uiso 1 1 calc R U . . .
C155 C 0.5333(5) 0.4230(3) 0.1668(4) 0.140(6) Uani 1 1 d D U . . .
C156 C 0.5417(7) 0.4483(4) 0.1858(5) 0.152(7) Uani 1 1 d D U . . .
H141 H 0.5630 0.4492 0.2021 0.182 Uiso 1 1 calc R U . . .
C157 C 0.5162(8) 0.4716(4) 0.1785(6) 0.157(9) Uani 1 1 d D U . . .
H142 H 0.5210 0.4898 0.1892 0.188 Uiso 1 1 calc R U . . .
C158 C 0.4844(7) 0.4694(4) 0.1564(6) 0.150(8) Uani 1 1 d D U . . .
H143 H 0.4674 0.4859 0.1530 0.181 Uiso 1 1 calc R U . . .
C159 C 0.4754(6) 0.4438(4) 0.1383(6) 0.156(8) Uani 1 1 d D U . . .
H144 H 0.4529 0.4422 0.1233 0.187 Uiso 1 1 calc R U . . .
C160 C 0.5030(5) 0.4207(3) 0.1447(4) 0.136(6) Uani 1 1 d D U . . .
C161 C 0.8150(4) 0.3091(3) -0.0407(3) 0.130(3) Uani 1 1 d D U . . .
H145 H 0.8378 0.3117 -0.0243 0.156 Uiso 1 1 calc R U . . .
C162 C 0.7544(4) 0.3019(3) -0.0841(3) 0.130(3) Uani 1 1 d D U . . .
H146 H 0.7316 0.2993 -0.1006 0.156 Uiso 1 1 calc R U . . .
C163 C 0.7724(4) 0.3142(5) -0.0281(3) 0.119(6) Uani 1 1 d D U . . .
C164 C 0.7668(4) 0.3231(5) 0.0041(4) 0.121(6) Uani 1 1 d D U . . .
H147 H 0.7884 0.3252 0.0199 0.145 Uiso 1 1 calc R U . . .
C165 C 0.7262(4) 0.3288(6) 0.0107(4) 0.119(6) Uani 1 1 d D U . . .
C166 C 0.6958(4) 0.3255(6) -0.0113(4) 0.118(6) Uani 1 1 d D U . . .
C167 C 0.7016(4) 0.3170(5) -0.0431(4) 0.116(6) Uani 1 1 d D U . . .
H148 H 0.6799 0.3152 -0.0588 0.139 Uiso 1 1 calc R U . . .
C168 C 0.7415(4) 0.3114(5) -0.0503(3) 0.113(5) Uani 1 1 d D U . . .
N33 N 0.7155(5) 0.3365(5) 0.0437(3) 0.160(6) Uani 1 1 d D U . . .
H149 H 0.7309 0.3520 0.0508 0.192 Uiso 1 1 calc R U . . .
H150 H 0.7209 0.3212 0.0572 0.192 Uiso 1 1 calc R U . . .
N34 N 0.6554(4) 0.3320(5) -0.0016(4) 0.146(5) Uani 1 1 d D U . . .
H151 H 0.6400 0.3155 -0.0032 0.175 Uiso 1 1 calc R U . . .
H152 H 0.6440 0.3457 -0.0151 0.175 Uiso 1 1 calc R U . . .
C169 C 0.8110(5) 0.2782(3) -0.0555(4) 0.118(5) Uani 1 1 d D U . . .
C170 C 0.8371(5) 0.2552(3) -0.0458(5) 0.118(5) Uani 1 1 d D U . . .
H153 H 0.8587 0.2580 -0.0301 0.142 Uiso 1 1 calc R U . . .
C171 C 0.8294(6) 0.2278(3) -0.0605(5) 0.118(5) Uani 1 1 d D U . . .
C172 C 0.7979(6) 0.2239(3) -0.0820(5) 0.118(5) Uani 1 1 d D U . . .
C173 C 0.7727(5) 0.2471(3) -0.0920(4) 0.118(5) Uani 1 1 d D U . . .
H154 H 0.7514 0.2445 -0.1080 0.141 Uiso 1 1 calc R U . . .
C174 C 0.7802(5) 0.2742(3) -0.0773(4) 0.122(5) Uani 1 1 d D U . . .
N35 N 0.8533(5) 0.2019(3) -0.0509(4) 0.132(4) Uani 1 1 d D U . . .
H155 H 0.8526 0.1993 -0.0291 0.159 Uiso 1 1 calc R U . . .
H156 H 0.8795 0.2046 -0.0559 0.159 Uiso 1 1 calc R U . . .
N36 N 0.7909(5) 0.1941(3) -0.0954(4) 0.142(5) Uani 1 1 d D U . . .
H157 H 0.7940 0.1942 -0.1172 0.171 Uiso 1 1 calc R U . . .
H158 H 0.7654 0.1881 -0.0917 0.171 Uiso 1 1 calc R U . . .
C175 C 0.8159(5) 0.3292(4) -0.0706(4) 0.133(6) Uani 1 1 d D U . . .
C176 C 0.8487(6) 0.3488(5) -0.0750(5) 0.166(8) Uani 1 1 d D U . . .
H159 H 0.8704 0.3511 -0.0593 0.199 Uiso 1 1 calc R U . . .
C177 C 0.8464(7) 0.3643(5) -0.1038(6) 0.162(9) Uani 1 1 d D U . . .
H160 H 0.8668 0.3783 -0.1077 0.194 Uiso 1 1 calc R U . . .
C178 C 0.8158(7) 0.3603(5) -0.1266(5) 0.151(9) Uani 1 1 d D U . . .
H161 H 0.8162 0.3711 -0.1462 0.182 Uiso 1 1 calc R U . . .
C179 C 0.7837(6) 0.3405(5) -0.1224(4) 0.154(8) Uani 1 1 d D U . . .
H162 H 0.7622 0.3378 -0.1383 0.185 Uiso 1 1 calc R U . . .
C180 C 0.7859(5) 0.3252(4) -0.0927(4) 0.140(6) Uani 1 1 d D U . . .
C181 C 0.8823(4) 0.0289(3) -0.0352(3) 0.114(3) Uani 1 1 d D U . . .
H163 H 0.9047 0.0320 -0.0184 0.137 Uiso 1 1 calc R U . . .
C182 C 0.8231(4) 0.0215(3) -0.0794(3) 0.112(3) Uani 1 1 d D U . . .
H164 H 0.8009 0.0184 -0.0963 0.134 Uiso 1 1 calc DR U . . .
C183 C 0.8659(5) 0.0570(3) -0.0518(4) 0.104(5) Uani 1 1 d D U . . .
C184 C 0.8794(6) 0.0853(3) -0.0427(5) 0.122(6) Uani 1 1 d D U . . .
H165 H 0.9003 0.0883 -0.0265 0.147 Uiso 1 1 calc R U . . .
C185 C 0.8599(6) 0.1086(3) -0.0591(5) 0.117(5) Uani 1 1 d D U . . .
C186 C 0.8287(6) 0.1048(3) -0.0804(5) 0.117(5) Uani 1 1 d D U . . .
C187 C 0.8170(5) 0.0770(3) -0.0906(4) 0.113(5) Uani 1 1 d D U . . .
H166 H 0.7969 0.0741 -0.1075 0.135 Uiso 1 1 calc R U . . .
C188 C 0.8362(5) 0.0536(3) -0.0748(4) 0.116(5) Uani 1 1 d D U . . .
N37 N 0.8712(6) 0.1389(3) -0.0514(5) 0.141(5) Uani 1 1 d D U . . .
H167 H 0.8965 0.1426 -0.0581 0.169 Uiso 1 1 calc R U . . .
H168 H 0.8715 0.1416 -0.0295 0.169 Uiso 1 1 calc R U . . .
N38 N 0.8118(6) 0.1311(3) -0.0957(5) 0.159(6) Uani 1 1 d D U . . .
H169 H 0.7844 0.1304 -0.0953 0.190 Uiso 1 1 calc R U . . .
H170 H 0.8186 0.1317 -0.1167 0.190 Uiso 1 1 calc R U . . .
C189 C 0.8437(4) 0.0145(4) -0.0228(3) 0.097(5) Uani 1 1 d D U . . .
C190 C 0.8403(4) 0.0060(5) 0.0097(3) 0.102(6) Uani 1 1 d D U . . .
H171 H 0.8618 0.0086 0.0256 0.122 Uiso 1 1 calc R U . . .
C191 C 0.8030(5) -0.0066(6) 0.0174(3) 0.113(6) Uani 1 1 d D U . . .
C192 C 0.7726(5) -0.0101(6) -0.0052(4) 0.110(6) Uani 1 1 d D U . . .
C193 C 0.7766(4) -0.0019(5) -0.0376(3) 0.113(6) Uani 1 1 d D U . . .
H172 H 0.7556 -0.0051 -0.0537 0.135 Uiso 1 1 calc R U . . .
C194 C 0.8131(4) 0.0113(4) -0.0451(3) 0.105(5) Uani 1 1 d D U . . .
N39 N 0.7955(5) -0.0152(5) 0.0508(3) 0.131(5) Uani 1 1 d D U . . .
H173 H 0.7988 0.0005 0.0642 0.157 Uiso 1 1 calc R U . . .
H174 H 0.8135 -0.0293 0.0576 0.157 Uiso 1 1 calc R U . . .
N40 N 0.7340(4) -0.0222(5) 0.0053(4) 0.133(5) Uani 1 1 d D U . . .
H175 H 0.7279 -0.0389 -0.0059 0.160 Uiso 1 1 calc R U . . .
H176 H 0.7138 -0.0090 0.0011 0.160 Uiso 1 1 calc R U . . .
C195 C 0.8926(5) 0.0089(4) -0.0637(4) 0.125(6) Uani 1 1 d D U . . .
C196 C 0.9311(5) -0.0048(5) -0.0649(5) 0.150(8) Uani 1 1 d D U . . .
H177 H 0.9524 -0.0016 -0.0491 0.180 Uiso 1 1 calc R U . . .
C197 C 0.9348(6) -0.0234(6) -0.0911(6) 0.156(9) Uani 1 1 d D U . . .
H178 H 0.9598 -0.0333 -0.0935 0.187 Uiso 1 1 calc R U . . .
C198 C 0.9043(7) -0.0280(6) -0.1137(6) 0.158(10) Uani 1 1 d D U . . .
H179 H 0.9083 -0.0414 -0.1307 0.189 Uiso 1 1 calc R U . . .
C199 C 0.8665(6) -0.0135(5) -0.1128(5) 0.139(7) Uani 1 1 d D U . . .
H180 H 0.8455 -0.0161 -0.1291 0.167 Uiso 1 1 calc R U . . .
C200 C 0.8627(4) 0.0050(4) -0.0859(4) 0.131(6) Uani 1 1 d D U . . .
C201 C 0.7373(6) 0.1565(4) 0.5109(4) 0.127(7) Uani 1 1 d D U . . .
C202 C 0.6957(6) 0.1582(4) 0.5146(4) 0.136(8) Uani 1 1 d D U . . .
C203 C 0.6794(4) 0.1434(4) 0.5402(4) 0.147(8) Uani 1 1 d D U . . .
H181 H 0.6510 0.1433 0.5422 0.176 Uiso 1 1 calc R U . . .
C204 C 0.7036(5) 0.1291(5) 0.5628(4) 0.132(8) Uani 1 1 d D U . . .
C205 C 0.7452(4) 0.1273(5) 0.5593(5) 0.134(8) Uani 1 1 d D U . . .
C206 C 0.7612(5) 0.1410(5) 0.5325(5) 0.140(8) Uani 1 1 d D U . . .
H182 H 0.7894 0.1394 0.5293 0.168 Uiso 1 1 calc R U . . .
C207 C 0.6849(7) 0.1110(5) 0.5894(5) 0.146(7) Uani 1 1 d D U . . .
H183 H 0.7067 0.1046 0.6051 0.175 Uiso 1 1 calc R U . . .
H184 H 0.6724 0.0932 0.5795 0.175 Uiso 1 1 calc R U . . .
C208 C 0.6524(6) 0.1280(4) 0.6078(5) 0.125(8) Uani 1 1 d D U . . .
C209 C 0.6619(5) 0.1536(5) 0.6251(4) 0.128(8) Uani 1 1 d D U . . .
C210 C 0.6304(6) 0.1678(4) 0.6393(5) 0.143(8) Uani 1 1 d D U . . .
H185 H 0.6361 0.1853 0.6511 0.171 Uiso 1 1 calc R U . . .
C211 C 0.5919(5) 0.1580(5) 0.6370(6) 0.133(7) Uani 1 1 d D U . . .
C212 C 0.5819(6) 0.1324(5) 0.6203(6) 0.135(8) Uani 1 1 d D U . . .
C213 C 0.6137(7) 0.1185(4) 0.6052(5) 0.131(8) Uani 1 1 d D U . . .
H186 H 0.6078 0.1015 0.5926 0.157 Uiso 1 1 calc R U . . .
C214 C 0.5577(6) 0.1757(5) 0.6516(6) 0.147(7) Uani 1 1 d D U . . .
H187 H 0.5693 0.1868 0.6704 0.177 Uiso 1 1 calc R U . . .
H188 H 0.5378 0.1617 0.6599 0.177 Uiso 1 1 calc R U . . .
C215 C 0.5348(6) 0.1977(5) 0.6280(6) 0.146(8) Uani 1 1 d D U . . .
C216 C 0.5211(6) 0.2250(5) 0.6383(5) 0.163(9) Uani 1 1 d D U . . .
C217 C 0.5040(6) 0.2437(4) 0.6154(5) 0.166(9) Uani 1 1 d D U . . .
H189 H 0.4939 0.2620 0.6223 0.200 Uiso 1 1 calc R U . . .
C218 C 0.5012(9) 0.2372(5) 0.5835(5) 0.167(8) Uani 1 1 d D U . . .
C219 C 0.5137(8) 0.2100(5) 0.5723(5) 0.154(8) Uani 1 1 d D U . . .
C220 C 0.5326(7) 0.1915(4) 0.5957(6) 0.151(8) Uani 1 1 d D U . . .
H190 H 0.5445 0.1739 0.5886 0.181 Uiso 1 1 calc DR U . . .
C221 C 0.4832(8) 0.2595(5) 0.5588(6) 0.167(7) Uani 1 1 d D U . . .
H191 H 0.4583 0.2684 0.5667 0.201 Uiso 1 1 calc R U . . .
H192 H 0.4769 0.2501 0.5375 0.201 Uiso 1 1 calc R U . . .
C222 C 0.5195(6) 0.2841(5) 0.5562(6) 0.183(9) Uani 1 1 d D U . . .
C223 C 0.5497(7) 0.2821(4) 0.5337(5) 0.185(10) Uani 1 1 d D U . . .
C224 C 0.5797(6) 0.3030(5) 0.5348(5) 0.170(9) Uani 1 1 d D U . . .
H193 H 0.5994 0.3025 0.5188 0.204 Uiso 1 1 calc DR U . . .
C225 C 0.5823(7) 0.3241(5) 0.5576(6) 0.185(10) Uani 1 1 d D U . . .
C226 C 0.5502(8) 0.3288(6) 0.5777(7) 0.194(10) Uani 1 1 d D U . . .
C227 C 0.5213(7) 0.3064(6) 0.5779(6) 0.185(10) Uani 1 1 d D U . . .
H194 H 0.5019 0.3069 0.5940 0.222 Uiso 1 1 calc R U . . .
C228 C 0.6165(7) 0.3468(5) 0.5576(7) 0.172(8) Uani 1 1 d D U . . .
H195 H 0.6252 0.3517 0.5802 0.207 Uiso 1 1 calc DR U . . .
H196 H 0.6066 0.3649 0.5467 0.207 Uiso 1 1 calc R U . . .
C229 C 0.6547(6) 0.3339(5) 0.5388(6) 0.169(8) Uani 1 1 d D U . . .
C230 C 0.6569(6) 0.3360(4) 0.5051(6) 0.159(9) Uani 1 1 d D U . . .
C231 C 0.6904(6) 0.3241(4) 0.4914(4) 0.141(8) Uani 1 1 d D U . . .
H197 H 0.6921 0.3250 0.4686 0.170 Uiso 1 1 calc R U . . .
C232 C 0.7207(6) 0.3112(6) 0.5091(5) 0.148(8) Uani 1 1 d D U . . .
C233 C 0.7185(8) 0.3074(7) 0.5425(5) 0.171(9) Uani 1 1 d D U . . .
C234 C 0.6860(8) 0.3216(6) 0.5565(5) 0.182(10) Uani 1 1 d D U . . .
H198 H 0.6859 0.3227 0.5794 0.219 Uiso 1 1 calc R U . . .
C235 C 0.7576(6) 0.2988(6) 0.4926(6) 0.151(7) Uani 1 1 d D U . . .
H199 H 0.7596 0.3086 0.4713 0.182 Uiso 1 1 calc R U . . .
H200 H 0.7822 0.3039 0.5059 0.182 Uiso 1 1 calc R U . . .
C236 C 0.7572(7) 0.2659(4) 0.4872(6) 0.130(7) Uani 1 1 d D U . . .
C237 C 0.7307(6) 0.2517(5) 0.4651(5) 0.131(7) Uani 1 1 d D U . . .
C238 C 0.7320(6) 0.2215(5) 0.4637(4) 0.137(7) Uani 1 1 d D U . . .
H201 H 0.7141 0.2116 0.4487 0.164 Uiso 1 1 calc R U . . .
C239 C 0.7578(6) 0.2055(4) 0.4829(5) 0.121(6) Uani 1 1 d D U . . .
C240 C 0.7843(8) 0.2189(5) 0.5054(6) 0.155(8) Uani 1 1 d D U . . .
C241 C 0.7834(7) 0.2496(5) 0.5059(6) 0.144(7) Uani 1 1 d D U . . .
H202 H 0.8021 0.2595 0.5202 0.172 Uiso 1 1 calc R U . . .
C242 C 0.7563(8) 0.1718(4) 0.4818(6) 0.149(7) Uani 1 1 d D U . . .
H203 H 0.7843 0.1645 0.4803 0.179 Uiso 1 1 calc R U . . .
H204 H 0.7409 0.1659 0.4617 0.179 Uiso 1 1 calc R U . . .
O1A O 0.6754(8) 0.1755(5) 0.4905(5) 0.216(9) Uani 0.5 1 d D U P A 1
C243 C 0.6377(8) 0.1633(6) 0.4811(7) 0.349(16) Uani 0.5 1 d D U P A 1
H205 H 0.6178 0.1791 0.4763 0.419 Uiso 0.5 1 calc R U P A 1
H206 H 0.6277 0.1513 0.4990 0.419 Uiso 0.5 1 calc R U P A 1
C244 C 0.6424(15) 0.1442(8) 0.4508(10) 0.37(2) Uani 0.5 1 d D U P A 1
H207 H 0.6678 0.1328 0.4528 0.445 Uiso 0.5 1 calc R U P A 1
H208 H 0.6194 0.1305 0.4478 0.445 Uiso 0.5 1 calc R U P A 1
O2A O 0.6432(15) 0.1644(13) 0.4241(7) 0.39(2) Uani 0.5 1 d D U P A 1
C245 C 0.677(2) 0.1589(13) 0.4043(14) 0.41(2) Uani 0.5 1 d D U P A 1
H209 H 0.7027 0.1618 0.4174 0.492 Uiso 0.5 1 calc R U P A 1
H210 H 0.6766 0.1729 0.3860 0.492 Uiso 0.5 1 calc R U P A 1
C246 C 0.6754(15) 0.1280(11) 0.3914(18) 0.40(3) Uani 0.5 1 d D U P A 1
H211 H 0.6760 0.1139 0.4097 0.484 Uiso 0.5 1 calc R U P A 1
H212 H 0.6499 0.1250 0.3783 0.484 Uiso 0.5 1 calc R U P A 1
O3A O 0.7091(13) 0.1229(12) 0.3719(13) 0.48(2) Uani 0.5 1 d D U P A 1
C247 C 0.7043(14) 0.0965(10) 0.3533(13) 0.47(2) Uani 0.5 1 d D U P A 1
H213 H 0.6769 0.0884 0.3553 0.561 Uiso 0.5 1 calc R U P A 1
H214 H 0.7244 0.0817 0.3610 0.561 Uiso 0.5 1 calc DR U P A 1
C248 C 0.7107(18) 0.1045(17) 0.3192(12) 0.47(2) Uani 0.5 1 d D U P A 1
H215 H 0.7097 0.0863 0.3062 0.559 Uiso 0.5 1 calc R U P A 1
H216 H 0.6877 0.1168 0.3114 0.559 Uiso 0.5 1 calc R U P A 1
O4A O 0.7451(15) 0.1187(18) 0.3128(13) 0.45(3) Uani 0.5 1 d D U P A 1
C249 C 0.742(3) 0.138(2) 0.285(2) 0.45(4) Uani 0.5 1 d D U P A 1
H217 H 0.7680 0.1474 0.2819 0.680 Uiso 0.5 1 calc R U P A 1
H218 H 0.7340 0.1264 0.2655 0.680 Uiso 0.5 1 calc R U P A 1
H219 H 0.7213 0.1529 0.2882 0.680 Uiso 0.5 1 calc R U P A 1
O1B O 0.6754(8) 0.1755(5) 0.4905(5) 0.216(9) Uani 0.5 1 d D U P A 2
C501 C 0.6377(8) 0.1633(6) 0.4811(7) 0.349(16) Uani 0.5 1 d D U P A 2
H220 H 0.6166 0.1707 0.4953 0.419 Uiso 0.5 1 calc R U P A 2
H221 H 0.6388 0.1417 0.4831 0.419 Uiso 0.5 1 calc R U P A 2
C502 C 0.6274(11) 0.1722(8) 0.4456(7) 0.39(2) Uani 0.5 1 d D U P A 2
H222 H 0.6255 0.1937 0.4437 0.464 Uiso 0.5 1 calc DR U P A 2
H223 H 0.6486 0.1652 0.4314 0.464 Uiso 0.5 1 calc R U P A 2
O2B O 0.5892(12) 0.1589(10) 0.4363(11) 0.41(2) Uani 0.5 1 d D U P A 2
C503 C 0.5745(16) 0.1681(11) 0.4044(10) 0.409(19) Uani 0.5 1 d D U P A 2
H224 H 0.5464 0.1612 0.4002 0.491 Uiso 0.5 1 calc R U P A 2
H225 H 0.5915 0.1595 0.3878 0.491 Uiso 0.5 1 calc R U P A 2
C504 C 0.5758(17) 0.2011(11) 0.4022(11) 0.47(2) Uani 0.5 1 d D U P A 2
H226 H 0.6043 0.2078 0.4035 0.560 Uiso 0.5 1 calc R U P A 2
H227 H 0.5633 0.2076 0.3812 0.560 Uiso 0.5 1 calc R U P A 2
O3B O 0.5547(19) 0.2138(9) 0.4280(9) 0.51(2) Uani 0.5 1 d D U P A 2
C505 C 0.5238(14) 0.2336(11) 0.4159(10) 0.47(2) Uani 0.5 1 d D U P A 2
H228 H 0.5066 0.2399 0.4336 0.563 Uiso 0.5 1 calc R U P A 2
H229 H 0.5064 0.2241 0.3987 0.563 Uiso 0.5 1 calc R U P A 2
C506 C 0.5456(15) 0.2589(10) 0.4027(16) 0.47(3) Uani 0.5 1 d D U P A 2
H230 H 0.5636 0.2669 0.4203 0.569 Uiso 0.5 1 calc R U P A 2
H231 H 0.5630 0.2515 0.3857 0.569 Uiso 0.5 1 calc DR U P A 2
O4B O 0.5233(18) 0.2811(13) 0.3900(18) 0.50(3) Uani 0.5 1 d D U P A 2
C507 C 0.545(3) 0.3037(17) 0.373(3) 0.47(4) Uani 0.5 1 d D U P A 2
H232 H 0.5262 0.3187 0.3651 0.703 Uiso 0.5 1 calc R U P A 2
H233 H 0.5652 0.3127 0.3885 0.703 Uiso 0.5 1 calc R U P A 2
H234 H 0.5590 0.2950 0.3552 0.703 Uiso 0.5 1 calc R U P A 2
O5 O 0.7680(5) 0.1083(4) 0.5785(5) 0.148(7) Uani 1 1 d D U . . .
C250 C 0.7870(9) 0.1226(4) 0.6052(6) 0.206(14) Uani 1 1 d D U . . .
H235 H 0.7664 0.1318 0.6186 0.247 Uiso 1 1 calc R U . . .
H236 H 0.8052 0.1381 0.5978 0.247 Uiso 1 1 calc R U . . .
C251 C 0.8113(6) 0.0999(7) 0.6254(6) 0.215(14) Uani 1 1 d D U . . .
H237 H 0.8318 0.0905 0.6122 0.258 Uiso 1 1 calc R U . . .
H238 H 0.8253 0.1093 0.6444 0.258 Uiso 1 1 calc R U . . .
O6 O 0.7832(5) 0.0786(4) 0.6358(6) 0.222(10) Uani 1 1 d D U . . .
C252 C 0.8007(8) 0.0603(4) 0.6608(4) 0.231(13) Uani 1 1 d D U . . .
H239 H 0.7791 0.0507 0.6727 0.277 Uiso 1 1 calc R U . . .
H240 H 0.8172 0.0723 0.6765 0.277 Uiso 1 1 calc DR U . . .
C253 C 0.8270(6) 0.0374(4) 0.6458(7) 0.196(12) Uani 1 1 d D U . . .
H241 H 0.8470 0.0470 0.6323 0.235 Uiso 1 1 calc R U . . .
H242 H 0.8418 0.0262 0.6631 0.235 Uiso 1 1 calc R U . . .
O7 O 0.8024(5) 0.0182(5) 0.6264(6) 0.221(11) Uani 1 1 d D U . . .
C254 C 0.8258(6) -0.0040(6) 0.6121(6) 0.203(12) Uani 1 1 d D U . . .
H243 H 0.8383 -0.0168 0.6292 0.244 Uiso 1 1 calc R U . . .
H244 H 0.8476 0.0049 0.5999 0.244 Uiso 1 1 calc R U . . .
C255 C 0.7984(9) -0.0217(4) 0.5899(5) 0.215(13) Uani 1 1 d D U . . .
H245 H 0.8129 -0.0396 0.5835 0.259 Uiso 1 1 calc R U . . .
H246 H 0.7746 -0.0278 0.6017 0.259 Uiso 1 1 calc R U . . .
O8 O 0.7856(7) -0.0069(4) 0.5626(6) 0.192(9) Uani 1 1 d D U . . .
C256 C 0.7611(10) -0.0236(6) 0.5400(7) 0.231(16) Uani 1 1 d D U . . .
H247 H 0.7532 -0.0114 0.5212 0.346 Uiso 1 1 calc R U . . .
H248 H 0.7764 -0.0406 0.5328 0.346 Uiso 1 1 calc R U . . .
H249 H 0.7368 -0.0303 0.5504 0.346 Uiso 1 1 calc R U . . .
O9A O 0.7014(6) 0.1647(5) 0.6282(5) 0.186(8) Uani 0.5 1 d D U P B 1
C257 C 0.7165(17) 0.1879(8) 0.6478(15) 0.268(19) Uani 0.5 1 d D U P B 1
H250 H 0.7007 0.1896 0.6674 0.321 Uiso 0.5 1 calc R U P B 1
H251 H 0.7143 0.2066 0.6357 0.321 Uiso 0.5 1 calc R U P B 1
C258 C 0.7612(15) 0.1814(12) 0.6574(15) 0.269(19) Uani 0.5 1 d D U P B 1
H252 H 0.7766 0.1777 0.6378 0.323 Uiso 0.5 1 calc R U P B 1
H253 H 0.7736 0.1981 0.6694 0.323 Uiso 0.5 1 calc R U P B 1
O10A O 0.7613(13) 0.1557(12) 0.6775(12) 0.38(2) Uani 0.5 1 d D U P B 1
C259 C 0.7994(12) 0.1510(18) 0.6952(12) 0.38(3) Uani 0.5 1 d D U P B 1
H254 H 0.8121 0.1701 0.7007 0.460 Uiso 0.5 1 calc R U P B 1
H255 H 0.8179 0.1400 0.6815 0.460 Uiso 0.5 1 calc R U P B 1
C260 C 0.7932(14) 0.1340(16) 0.7260(14) 0.38(2) Uani 0.5 1 d D U P B 1
H256 H 0.7753 0.1452 0.7399 0.460 Uiso 0.5 1 calc R U P B 1
H257 H 0.7799 0.1151 0.7205 0.460 Uiso 0.5 1 calc R U P B 1
O11A O 0.8309(15) 0.1287(13) 0.7431(9) 0.35(2) Uani 0.5 1 d D U P B 1
C261 C 0.8308(15) 0.1390(12) 0.7760(10) 0.37(2) Uani 0.5 1 d D U P B 1
H258 H 0.8027 0.1413 0.7829 0.443 Uiso 0.5 1 calc R U P B 1
H259 H 0.8446 0.1582 0.7781 0.443 Uiso 0.5 1 calc R U P B 1
C262 C 0.853(2) 0.1166(11) 0.7958(10) 0.40(3) Uani 0.5 1 d D U P B 1
H260 H 0.8387 0.0976 0.7921 0.478 Uiso 0.5 1 calc R U P B 1
H261 H 0.8801 0.1146 0.7878 0.478 Uiso 0.5 1 calc R U P B 1
O12A O 0.8562(17) 0.1212(17) 0.8282(9) 0.41(2) Uani 0.5 1 d D U P B 1
C263 C 0.8974(19) 0.1211(13) 0.8420(13) 0.24(2) Uani 0.5 1 d D U P B 1
H262 H 0.8971 0.1246 0.8654 0.360 Uiso 0.5 1 calc R U P B 1
H263 H 0.9099 0.1021 0.8380 0.360 Uiso 0.5 1 calc R U P B 1
H264 H 0.9129 0.1366 0.8319 0.360 Uiso 0.5 1 calc R U P B 1
O9B O 0.7014(6) 0.1647(5) 0.6282(5) 0.186(8) Uani 0.5 1 d D U P B 2
C508 C 0.7108(16) 0.1945(5) 0.6330(13) 0.259(19) Uani 0.5 1 d D U P B 2
H265 H 0.6928 0.2031 0.6490 0.311 Uiso 0.5 1 calc R U P B 2
H266 H 0.7068 0.2054 0.6124 0.311 Uiso 0.5 1 calc DR U P B 2
C509 C 0.7552(15) 0.1968(11) 0.6456(11) 0.263(19) Uani 0.5 1 d D U P B 2
H267 H 0.7721 0.1822 0.6349 0.316 Uiso 0.5 1 calc R U P B 2
H268 H 0.7661 0.2166 0.6417 0.316 Uiso 0.5 1 calc R U P B 2
O10B O 0.7544(14) 0.1910(11) 0.6798(10) 0.37(2) Uani 0.5 1 d D U P B 2
C510 C 0.7931(14) 0.1814(15) 0.6938(16) 0.37(3) Uani 0.5 1 d D U P B 2
H269 H 0.8071 0.1981 0.7048 0.443 Uiso 0.5 1 calc R U P B 2
H270 H 0.8102 0.1743 0.6764 0.443 Uiso 0.5 1 calc R U P B 2
C511 C 0.7867(16) 0.1572(12) 0.7178(16) 0.41(2) Uani 0.5 1 d D U P B 2
H271 H 0.7702 0.1646 0.7353 0.488 Uiso 0.5 1 calc R U P B 2
H272 H 0.7717 0.1410 0.7068 0.488 Uiso 0.5 1 calc R U P B 2
O11B O 0.824(2) 0.1462(9) 0.7315(14) 0.39(2) Uani 0.5 1 d D U P B 2
C512 C 0.838(2) 0.1221(14) 0.7129(11) 0.37(3) Uani 0.5 1 d D U P B 2
H273 H 0.8608 0.1283 0.6997 0.443 Uiso 0.5 1 calc R U P B 2
H274 H 0.8161 0.1146 0.6981 0.443 Uiso 0.5 1 calc R U P B 2
C513 C 0.8518(17) 0.0990(7) 0.7360(10) 0.38(3) Uani 0.5 1 d D U P B 2
H275 H 0.8723 0.1076 0.7514 0.451 Uiso 0.5 1 calc R U P B 2
H276 H 0.8284 0.0931 0.7485 0.451 Uiso 0.5 1 calc R U P B 2
O12B O 0.8678(13) 0.0746(10) 0.7231(10) 0.31(2) Uani 0.5 1 d D U P B 2
C514 C 0.892(2) 0.0563(13) 0.7452(12) 0.29(3) Uani 0.5 1 d D U P B 2
H277 H 0.9017 0.0393 0.7335 0.434 Uiso 0.5 1 calc R U P B 2
H278 H 0.9146 0.0675 0.7546 0.434 Uiso 0.5 1 calc R U P B 2
H279 H 0.8748 0.0495 0.7626 0.434 Uiso 0.5 1 calc R U P B 2
O13 O 0.5419(6) 0.1238(4) 0.6197(5) 0.164(8) Uani 1 1 d D U . . .
C264 C 0.5308(6) 0.1054(6) 0.5935(6) 0.190(13) Uani 1 1 d D U . . .
H280 H 0.5432 0.0858 0.5968 0.228 Uiso 1 1 calc R U . . .
H281 H 0.5404 0.1137 0.5731 0.228 Uiso 1 1 calc R U . . .
C265 C 0.4845(7) 0.1026(7) 0.5911(5) 0.207(12) Uani 1 1 d D U . . .
H282 H 0.4718 0.1221 0.5878 0.249 Uiso 1 1 calc R U . . .
H283 H 0.4758 0.0898 0.5728 0.249 Uiso 1 1 calc R U . . .
O14 O 0.4729(6) 0.0900(6) 0.6214(5) 0.236(12) Uani 1 1 d D U . . .
C266 C 0.4293(6) 0.0876(8) 0.6222(6) 0.227(13) Uani 1 1 d D U . . .
H284 H 0.4183 0.0790 0.6016 0.272 Uiso 1 1 calc R U . . .
H285 H 0.4174 0.1073 0.6244 0.272 Uiso 1 1 calc R U . . .
C267 C 0.4183(9) 0.0687(7) 0.6503(6) 0.243(14) Uani 1 1 d D U . . .
H286 H 0.3886 0.0660 0.6498 0.291 Uiso 1 1 calc R U . . .
H287 H 0.4309 0.0492 0.6483 0.291 Uiso 1 1 calc R U . . .
O15 O 0.4316(8) 0.0817(5) 0.6803(5) 0.266(12) Uani 1 1 d D U . . .
C268 C 0.4164(10) 0.0652(8) 0.7070(6) 0.296(16) Uani 1 1 d D U . . .
H288 H 0.4077 0.0454 0.6997 0.355 Uiso 1 1 calc R U . . .
H289 H 0.3931 0.0753 0.7162 0.355 Uiso 1 1 calc R U . . .
C269 C 0.4506(13) 0.0632(6) 0.7313(7) 0.301(17) Uani 1 1 d D U . . .
H290 H 0.4449 0.0474 0.7467 0.361 Uiso 1 1 calc R U . . .
H291 H 0.4752 0.0576 0.7200 0.361 Uiso 1 1 calc R U . . .
O16 O 0.4586(8) 0.0880(6) 0.7482(7) 0.272(12) Uani 1 1 d D U . . .
C270 C 0.4875(14) 0.0844(10) 0.7754(10) 0.37(3) Uani 1 1 d D U . . .
H292 H 0.4916 0.1032 0.7864 0.561 Uiso 1 1 calc R U . . .
H293 H 0.4771 0.0701 0.7906 0.561 Uiso 1 1 calc R U . . .
H294 H 0.5132 0.0774 0.7676 0.561 Uiso 1 1 calc R U . . .
O17 O 0.5261(9) 0.2301(6) 0.6700(7) 0.266(13) Uani 1 1 d D U . . .
C271 C 0.5012(11) 0.2518(9) 0.6826(11) 0.40(2) Uani 1 1 d D U . . .
H295 H 0.4724 0.2465 0.6787 0.482 Uiso 1 1 calc R U . . .
H296 H 0.5060 0.2708 0.6718 0.482 Uiso 1 1 calc R U . . .
C272 C 0.5115(12) 0.2543(10) 0.7193(9) 0.42(2) Uani 1 1 d D U . . .
H297 H 0.4925 0.2679 0.7294 0.508 Uiso 1 1 calc R U . . .
H298 H 0.5094 0.2349 0.7297 0.508 Uiso 1 1 calc R U . . .
O18 O 0.5521(11) 0.2653(10) 0.7231(10) 0.60(2) Uani 1 1 d D U . . .
C273 C 0.5554(16) 0.2883(9) 0.7473(8) 0.62(2) Uani 1 1 d D U . . .
H299 H 0.5822 0.2872 0.7591 0.744 Uiso 1 1 calc DR U . . .
H300 H 0.5343 0.2856 0.7632 0.744 Uiso 1 1 calc R U . . .
C274 C 0.5505(14) 0.3177(10) 0.7310(8) 0.64(2) Uani 1 1 d D U . . .
H301 H 0.5722 0.3205 0.7157 0.770 Uiso 1 1 calc R U . . .
H302 H 0.5242 0.3184 0.7185 0.770 Uiso 1 1 calc R U . . .
O19 O 0.5521(9) 0.3408(9) 0.7543(10) 0.67(2) Uani 1 1 d D U . . .
C275 C 0.5927(9) 0.3450(10) 0.7674(15) 0.66(2) Uani 1 1 d D U . . .
H303 H 0.6108 0.3506 0.7501 0.795 Uiso 1 1 calc R U . . .
H304 H 0.6031 0.3267 0.7777 0.795 Uiso 1 1 calc DR U . . .
C276 C 0.5906(12) 0.3686(10) 0.7917(13) 0.64(3) Uani 1 1 d D U . . .
H305 H 0.6183 0.3722 0.8009 0.769 Uiso 1 1 calc DR U . . .
H306 H 0.5817 0.3867 0.7802 0.769 Uiso 1 1 calc R U . . .
O20 O 0.566(2) 0.3642(10) 0.8165(10) 0.66(3) Uani 1 1 d D U . . .
C277 C 0.560(2) 0.3903(12) 0.8358(15) 0.52(3) Uani 1 1 d D U . . .
H307 H 0.5423 0.3858 0.8533 0.787 Uiso 1 1 calc R U . . .
H308 H 0.5863 0.3972 0.8451 0.787 Uiso 1 1 calc R U . . .
H309 H 0.5479 0.4057 0.8220 0.787 Uiso 1 1 calc R U . . .
O21A O 0.5075(8) 0.1994(7) 0.5397(6) 0.286(12) Uani 0.5 1 d D U P C 1
C278 C 0.5290(12) 0.1757(10) 0.5271(14) 0.254(19) Uani 0.5 1 d D U P C 1
H310 H 0.5246 0.1578 0.5400 0.305 Uiso 0.5 1 calc R U P C 1
H311 H 0.5583 0.1801 0.5278 0.305 Uiso 0.5 1 calc R U P C 1
C279 C 0.5129(13) 0.1713(12) 0.4918(11) 0.248(19) Uani 0.5 1 d D U P C 1
H312 H 0.5126 0.1902 0.4799 0.298 Uiso 0.5 1 calc R U P C 1
H313 H 0.5302 0.1573 0.4805 0.298 Uiso 0.5 1 calc R U P C 1
O22A O 0.4725(10) 0.1600(10) 0.4934(10) 0.251(19) Uani 0.5 1 d D U P C 1
C280 C 0.4651(10) 0.1367(11) 0.4701(12) 0.30(2) Uani 0.5 1 d D U P C 1
H314 H 0.4793 0.1187 0.4777 0.364 Uiso 0.5 1 calc R U P C 1
H315 H 0.4758 0.1423 0.4490 0.364 Uiso 0.5 1 calc R U P C 1
C281 C 0.4204(9) 0.1308(11) 0.4658(10) 0.306(19) Uani 0.5 1 d D U P C 1
H316 H 0.4063 0.1488 0.4584 0.367 Uiso 0.5 1 calc R U P C 1
H317 H 0.4156 0.1156 0.4490 0.367 Uiso 0.5 1 calc R U P C 1
O23A O 0.4042(12) 0.1211(8) 0.4954(13) 0.293(19) Uani 0.5 1 d D U P C 1
C282 C 0.4037(19) 0.1446(12) 0.5185(12) 0.32(2) Uani 0.5 1 d D U P C 1
H318 H 0.3894 0.1619 0.5090 0.390 Uiso 0.5 1 calc R U P C 1
H319 H 0.4315 0.1504 0.5255 0.390 Uiso 0.5 1 calc R U P C 1
C283 C 0.3819(15) 0.1329(15) 0.5461(10) 0.34(2) Uani 0.5 1 d D U P C 1
H320 H 0.3948 0.1143 0.5531 0.409 Uiso 0.5 1 calc R U P C 1
H321 H 0.3851 0.1468 0.5644 0.409 Uiso 0.5 1 calc R U P C 1
O24A O 0.3420(15) 0.1280(15) 0.5400(13) 0.34(3) Uani 0.5 1 d D U P C 1
C284 C 0.3156(19) 0.143(2) 0.561(2) 0.39(4) Uani 0.5 1 d D U P C 1
H322 H 0.2874 0.1384 0.5553 0.581 Uiso 0.5 1 calc R U P C 1
H323 H 0.3219 0.1369 0.5838 0.581 Uiso 0.5 1 calc R U P C 1
H324 H 0.3198 0.1643 0.5596 0.581 Uiso 0.5 1 calc R U P C 1
O21B O 0.5075(8) 0.1994(7) 0.5397(6) 0.286(12) Uani 0.5 1 d D U P C 2
C515 C 0.5055(12) 0.1699(8) 0.5297(13) 0.36(2) Uani 0.5 1 d D U P C 2
H325 H 0.5160 0.1570 0.5474 0.427 Uiso 0.5 1 calc DR U P C 2
H326 H 0.5223 0.1670 0.5107 0.427 Uiso 0.5 1 calc R U P C 2
C516 C 0.4611(12) 0.1622(10) 0.521(2) 0.46(3) Uani 0.5 1 d D U P C 2
H327 H 0.4441 0.1658 0.5392 0.552 Uiso 0.5 1 calc R U P C 2
H328 H 0.4509 0.1745 0.5022 0.552 Uiso 0.5 1 calc R U P C 2
O22B O 0.4599(19) 0.1318(9) 0.5117(15) 0.45(2) Uani 0.5 1 d D U P C 2
C517 C 0.432(3) 0.1259(9) 0.4846(19) 0.48(3) Uani 0.5 1 d D U P C 2
H329 H 0.4413 0.1354 0.4648 0.576 Uiso 0.5 1 calc R U P C 2
H330 H 0.4049 0.1341 0.4890 0.576 Uiso 0.5 1 calc R U P C 2
C518 C 0.428(3) 0.0933(9) 0.4794(18) 0.50(2) Uani 0.5 1 d D U P C 2
H331 H 0.4557 0.0850 0.4767 0.603 Uiso 0.5 1 calc R U P C 2
H332 H 0.4173 0.0841 0.4988 0.603 Uiso 0.5 1 calc R U P C 2
O23B O 0.4029(13) 0.0866(12) 0.4515(13) 0.50(2) Uani 0.5 1 d D U P C 2
C519 C 0.4267(18) 0.0753(14) 0.4260(16) 0.51(2) Uani 0.5 1 d D U P C 2
H333 H 0.4494 0.0887 0.4219 0.607 Uiso 0.5 1 calc R U P C 2
H334 H 0.4099 0.0730 0.4057 0.607 Uiso 0.5 1 calc R U P C 2
C520 C 0.442(2) 0.0465(13) 0.4375(11) 0.49(3) Uani 0.5 1 d D U P C 2
H335 H 0.4573 0.0495 0.4585 0.588 Uiso 0.5 1 calc R U P C 2
H336 H 0.4187 0.0338 0.4415 0.588 Uiso 0.5 1 calc R U P C 2
O24B O 0.466(2) 0.0320(14) 0.4176(11) 0.48(3) Uani 0.5 1 d D U P C 2
C521 C 0.4854(16) 0.0057(11) 0.4310(12) 0.216(17) Uani 0.5 1 d D U P C 2
H337 H 0.5023 -0.0032 0.4149 0.324 Uiso 0.5 1 calc R U P C 2
H338 H 0.5022 0.0108 0.4504 0.324 Uiso 0.5 1 calc R U P C 2
H339 H 0.4644 -0.0082 0.4369 0.324 Uiso 0.5 1 calc R U P C 2
O25 O 0.5468(7) 0.2581(6) 0.5151(6) 0.251(12) Uani 1 1 d D U . . .
C285 C 0.5717(8) 0.2562(6) 0.4886(5) 0.303(15) Uani 1 1 d D U . . .
H340 H 0.5836 0.2756 0.4841 0.363 Uiso 1 1 calc DR U . . .
H341 H 0.5558 0.2496 0.4690 0.363 Uiso 1 1 calc R U . . .
C286 C 0.6054(9) 0.2339(6) 0.4978(9) 0.371(18) Uani 1 1 d D U . . .
H342 H 0.5944 0.2173 0.5100 0.446 Uiso 1 1 calc DR U . . .
H343 H 0.6175 0.2262 0.4781 0.446 Uiso 1 1 calc DR U . . .
O26 O 0.6350(8) 0.2496(6) 0.5176(7) 0.49(2) Uani 1 1 d D U . . .
C287 C 0.6647(9) 0.2304(9) 0.5335(8) 0.462(18) Uani 1 1 d D U . . .
H344 H 0.6910 0.2406 0.5365 0.555 Uiso 1 1 calc R U . . .
H345 H 0.6686 0.2127 0.5202 0.555 Uiso 1 1 calc R U . . .
C288 C 0.6494(11) 0.2219(6) 0.5661(8) 0.51(2) Uani 1 1 d D U . . .
H346 H 0.6212 0.2149 0.5633 0.612 Uiso 1 1 calc DR U . . .
H347 H 0.6661 0.2058 0.5755 0.612 Uiso 1 1 calc DR U . . .
O27 O 0.6513(8) 0.2465(8) 0.5873(8) 0.50(2) Uani 1 1 d D U . . .
C289 C 0.6147(9) 0.2496(11) 0.6044(8) 0.45(2) Uani 1 1 d D U . . .
H348 H 0.6012 0.2304 0.6066 0.541 Uiso 1 1 calc R U . . .
H349 H 0.5957 0.2632 0.5927 0.541 Uiso 1 1 calc DR U . . .
C290 C 0.6274(14) 0.2616(9) 0.6365(7) 0.48(2) Uani 1 1 d D U . . .
H350 H 0.6037 0.2614 0.6503 0.579 Uiso 1 1 calc R U . . .
H351 H 0.6480 0.2484 0.6467 0.579 Uiso 1 1 calc R U . . .
O28 O 0.6426(16) 0.2890(8) 0.6364(10) 0.53(2) Uani 1 1 d D U . . .
C291 C 0.667(2) 0.2970(14) 0.6653(15) 0.62(4) Uani 1 1 d D U . . .
H352 H 0.6766 0.3171 0.6631 0.935 Uiso 1 1 calc R U . . .
H353 H 0.6502 0.2957 0.6842 0.935 Uiso 1 1 calc R U . . .
H354 H 0.6899 0.2837 0.6680 0.935 Uiso 1 1 calc R U . . .
O29A O 0.5591(9) 0.3516(7) 0.6014(6) 0.295(13) Uani 0.5 1 d D U P D 1
C292 C 0.5324(11) 0.3564(15) 0.6264(11) 0.271(19) Uani 0.5 1 d D U P D 1
H355 H 0.5318 0.3389 0.6406 0.325 Uiso 0.5 1 calc R U P D 1
H356 H 0.5047 0.3598 0.6171 0.325 Uiso 0.5 1 calc R U P D 1
C293 C 0.5469(13) 0.3831(14) 0.6463(13) 0.276(17) Uani 0.5 1 d D U P D 1
H357 H 0.5478 0.4006 0.6321 0.331 Uiso 0.5 1 calc R U P D 1
H358 H 0.5282 0.3872 0.6637 0.331 Uiso 0.5 1 calc R U P D 1
O30A O 0.5866(13) 0.3769(13) 0.6601(8) 0.29(2) Uani 0.5 1 d D U P D 1
C294 C 0.6173(13) 0.3949(10) 0.6462(18) 0.35(2) Uani 0.5 1 d D U P D 1
H359 H 0.6231 0.4120 0.6603 0.417 Uiso 0.5 1 calc R U P D 1
H360 H 0.6071 0.4022 0.6247 0.417 Uiso 0.5 1 calc R U P D 1
C295 C 0.6555(13) 0.3775(8) 0.6425(7) 0.34(3) Uani 0.5 1 d D U P D 1
H361 H 0.6669 0.3718 0.6642 0.411 Uiso 0.5 1 calc R U P D 1
H362 H 0.6491 0.3594 0.6301 0.411 Uiso 0.5 1 calc DR U P D 1
O31A O 0.6847(12) 0.3942(9) 0.6261(13) 0.27(2) Uani 0.5 1 d D U P D 1
C296 C 0.7230(14) 0.3793(8) 0.6261(13) 0.220(17) Uani 0.5 1 d D U P D 1
H363 H 0.7250 0.3676 0.6061 0.264 Uiso 0.5 1 calc DR U P D 1
H364 H 0.7263 0.3661 0.6450 0.264 Uiso 0.5 1 calc R U P D 1
C297 C 0.7540(12) 0.4027(13) 0.6278(11) 0.30(2) Uani 0.5 1 d D U P D 1
H365 H 0.7512 0.4139 0.6481 0.360 Uiso 0.5 1 calc R U P D 1
H366 H 0.7811 0.3934 0.6290 0.360 Uiso 0.5 1 calc R U P D 1
O32A O 0.7524(15) 0.4217(13) 0.6026(8) 0.37(3) Uani 0.5 1 d D U P D 1
C298 C 0.764(3) 0.4514(12) 0.611(2) 0.40(4) Uani 0.5 1 d D U P D 1
H367 H 0.7618 0.4637 0.5914 0.602 Uiso 0.5 1 calc R U P D 1
H368 H 0.7456 0.4591 0.6270 0.602 Uiso 0.5 1 calc R U P D 1
H369 H 0.7917 0.4517 0.6201 0.602 Uiso 0.5 1 calc R U P D 1
O29B O 0.5591(9) 0.3516(7) 0.6014(6) 0.295(13) Uani 0.5 1 d D U P D 2
C522 C 0.5380(11) 0.3556(18) 0.6299(10) 0.290(19) Uani 0.5 1 d D U P D 2
H370 H 0.5366 0.3369 0.6418 0.348 Uiso 0.5 1 calc R U P D 2
H371 H 0.5101 0.3623 0.6243 0.348 Uiso 0.5 1 calc R U P D 2
C523 C 0.5603(14) 0.3787(17) 0.6512(14) 0.308(19) Uani 0.5 1 d D U P D 2
H372 H 0.5653 0.3965 0.6383 0.370 Uiso 0.5 1 calc R U P D 2
H373 H 0.5438 0.3842 0.6696 0.370 Uiso 0.5 1 calc R U P D 2
O30B O 0.5980(14) 0.3661(14) 0.6629(9) 0.37(2) Uani 0.5 1 d D U P D 2
C524 C 0.6292(15) 0.3883(15) 0.6680(11) 0.37(2) Uani 0.5 1 d D U P D 2
H374 H 0.6437 0.3851 0.6892 0.445 Uiso 0.5 1 calc R U P D 2
H375 H 0.6168 0.4080 0.6680 0.445 Uiso 0.5 1 calc R U P D 2
C525 C 0.6584(16) 0.3861(8) 0.6412(12) 0.41(3) Uani 0.5 1 d D U P D 2
H376 H 0.6723 0.3670 0.6425 0.495 Uiso 0.5 1 calc R U P D 2
H377 H 0.6432 0.3872 0.6200 0.495 Uiso 0.5 1 calc DR U P D 2
O31B O 0.6878(12) 0.4089(8) 0.6429(9) 0.38(2) Uani 0.5 1 d D U P D 2
C526 C 0.7274(14) 0.3979(14) 0.6517(9) 0.35(2) Uani 0.5 1 d D U P D 2
H378 H 0.7277 0.3885 0.6734 0.424 Uiso 0.5 1 calc R U P D 2
H379 H 0.7474 0.4141 0.6524 0.424 Uiso 0.5 1 calc R U P D 2
C527 C 0.7372(16) 0.3763(9) 0.6267(10) 0.27(2) Uani 0.5 1 d D U P D 2
H380 H 0.7634 0.3673 0.6334 0.329 Uiso 0.5 1 calc R U P D 2
H381 H 0.7165 0.3607 0.6268 0.329 Uiso 0.5 1 calc DR U P D 2
O32B O 0.7395(12) 0.3856(9) 0.5958(8) 0.236(18) Uani 0.5 1 d D U P D 2
C528 C 0.7703(18) 0.3712(17) 0.5773(13) 0.36(4) Uani 0.5 1 d D U P D 2
H382 H 0.7698 0.3793 0.5553 0.534 Uiso 0.5 1 calc DR U P D 2
H383 H 0.7970 0.3745 0.5880 0.534 Uiso 0.5 1 calc R U P D 2
H384 H 0.7649 0.3501 0.5763 0.534 Uiso 0.5 1 calc R U P D 2
O33 O 0.6253(6) 0.3515(4) 0.4917(5) 0.153(7) Uani 1 1 d D U . . .
C299 C 0.6150(8) 0.3443(5) 0.4593(6) 0.174(10) Uani 1 1 d D U . . .
H385 H 0.6088 0.3231 0.4577 0.209 Uiso 1 1 calc R U . . .
H386 H 0.6382 0.3484 0.4457 0.209 Uiso 1 1 calc R U . . .
C300 C 0.5781(8) 0.3622(5) 0.4470(8) 0.234(14) Uani 1 1 d D U . . .
H387 H 0.5687 0.3554 0.4251 0.281 Uiso 1 1 calc R U . . .
H388 H 0.5557 0.3598 0.4618 0.281 Uiso 1 1 calc R U . . .
O34 O 0.5903(6) 0.3923(5) 0.4459(7) 0.222(10) Uani 1 1 d D U . . .
C301 C 0.5563(7) 0.4114(5) 0.4374(9) 0.263(15) Uani 1 1 d D U . . .
H389 H 0.5363 0.4104 0.4544 0.316 Uiso 1 1 calc R U . . .
H390 H 0.5430 0.4049 0.4166 0.316 Uiso 1 1 calc R U . . .
C302 C 0.5710(11) 0.4424(5) 0.4341(7) 0.271(15) Uani 1 1 d D U . . .
H391 H 0.5889 0.4437 0.4156 0.325 Uiso 1 1 calc R U . . .
H392 H 0.5476 0.4555 0.4296 0.325 Uiso 1 1 calc R U . . .
O35 O 0.5927(8) 0.4517(4) 0.4631(5) 0.218(10) Uani 1 1 d D U . . .
C303 C 0.6040(10) 0.4819(5) 0.4607(6) 0.224(13) Uani 1 1 d D U . . .
H393 H 0.5797 0.4944 0.4576 0.269 Uiso 1 1 calc R U . . .
H394 H 0.6213 0.4849 0.4421 0.269 Uiso 1 1 calc R U . . .
C304 C 0.6263(7) 0.4895(8) 0.4914(7) 0.276(17) Uani 1 1 d D U . . .
H395 H 0.6441 0.4728 0.4976 0.331 Uiso 1 1 calc R U . . .
H396 H 0.6440 0.5064 0.4872 0.331 Uiso 1 1 calc R U . . .
O36 O 0.6039(8) 0.4961(6) 0.5170(6) 0.255(12) Uani 1 1 d D U . . .
C305 C 0.6268(14) 0.5101(13) 0.5438(9) 0.42(3) Uani 1 1 d D U . . .
H397 H 0.6088 0.5142 0.5613 0.626 Uiso 1 1 calc R U . . .
H398 H 0.6485 0.4970 0.5517 0.626 Uiso 1 1 calc R U . . .
H399 H 0.6385 0.5284 0.5363 0.626 Uiso 1 1 calc R U . . .
O37A O 0.7485(9) 0.2951(7) 0.5583(8) 0.304(13) Uani 0.5 1 d D U P E 1
C306 C 0.7583(16) 0.280(2) 0.5870(17) 0.35(2) Uani 0.5 1 d D U P E 1
H400 H 0.7568 0.2583 0.5828 0.420 Uiso 0.5 1 calc R U P E 1
H401 H 0.7389 0.2845 0.6036 0.420 Uiso 0.5 1 calc R U P E 1
C307 C 0.8015(18) 0.288(2) 0.5994(17) 0.38(3) Uani 0.5 1 d D U P E 1
H402 H 0.8210 0.2836 0.5826 0.458 Uiso 0.5 1 calc R U P E 1
H403 H 0.8030 0.3090 0.6047 0.458 Uiso 0.5 1 calc R U P E 1
O38A O 0.8105(18) 0.2705(12) 0.6279(12) 0.42(2) Uani 0.5 1 d D U P E 1
C308 C 0.8499(16) 0.2767(16) 0.6429(13) 0.43(2) Uani 0.5 1 d D U P E 1
H404 H 0.8666 0.2873 0.6275 0.515 Uiso 0.5 1 calc R U P E 1
H405 H 0.8638 0.2581 0.6488 0.515 Uiso 0.5 1 calc R U P E 1
C309 C 0.845(2) 0.2950(14) 0.6729(12) 0.46(2) Uani 0.5 1 d D U P E 1
H406 H 0.8316 0.2835 0.6894 0.551 Uiso 0.5 1 calc R U P E 1
H407 H 0.8726 0.3004 0.6823 0.551 Uiso 0.5 1 calc R U P E 1
O39A O 0.823(2) 0.3209(15) 0.6654(16) 0.54(2) Uani 0.5 1 d D U P E 1
C310 C 0.833(3) 0.3438(14) 0.6882(19) 0.55(2) Uani 0.5 1 d D U P E 1
H408 H 0.8183 0.3620 0.6824 0.658 Uiso 0.5 1 calc R U P E 1
H409 H 0.8626 0.3480 0.6885 0.658 Uiso 0.5 1 calc R U P E 1
C311 C 0.822(2) 0.3329(19) 0.7202(16) 0.59(3) Uani 0.5 1 d D U P E 1
H410 H 0.8390 0.3158 0.7260 0.703 Uiso 0.5 1 calc R U P E 1
H411 H 0.8281 0.3484 0.7364 0.703 Uiso 0.5 1 calc R U P E 1
O40A O 0.783(2) 0.325(3) 0.7228(17) 0.66(3) Uani 0.5 1 d D U P E 1
C312 C 0.773(4) 0.314(4) 0.754(3) 0.68(5) Uani 0.5 1 d D U P E 1
H412 H 0.7438 0.3087 0.7539 1.019 Uiso 0.5 1 calc R U P E 1
H413 H 0.7889 0.2966 0.7598 1.019 Uiso 0.5 1 calc R U P E 1
H414 H 0.7780 0.3291 0.7708 1.019 Uiso 0.5 1 calc R U P E 1
O37B O 0.7485(9) 0.2951(7) 0.5583(8) 0.304(13) Uani 0.5 1 d D U P E 2
C529 C 0.7391(11) 0.2783(17) 0.5854(14) 0.33(2) Uani 0.5 1 d D U P E 2
H415 H 0.7153 0.2658 0.5799 0.402 Uiso 0.5 1 calc R U P E 2
H416 H 0.7324 0.2913 0.6035 0.402 Uiso 0.5 1 calc R U P E 2
C530 C 0.7757(17) 0.2590(11) 0.5955(18) 0.33(2) Uani 0.5 1 d D U P E 2
H417 H 0.7699 0.2474 0.6150 0.398 Uiso 0.5 1 calc R U P E 2
H418 H 0.7819 0.2453 0.5778 0.398 Uiso 0.5 1 calc R U P E 2
O38B O 0.8093(13) 0.2783(10) 0.6024(12) 0.32(2) Uani 0.5 1 d D U P E 2
C531 C 0.8444(14) 0.2631(13) 0.6161(11) 0.33(2) Uani 0.5 1 d D U P E 2
H419 H 0.8421 0.2419 0.6114 0.392 Uiso 0.5 1 calc R U P E 2
H420 H 0.8462 0.2657 0.6400 0.392 Uiso 0.5 1 calc R U P E 2
C532 C 0.8820(13) 0.2752(15) 0.6018(10) 0.38(2) Uani 0.5 1 d D U P E 2
H421 H 0.8850 0.2962 0.6074 0.452 Uiso 0.5 1 calc R U P E 2
H422 H 0.9061 0.2647 0.6109 0.452 Uiso 0.5 1 calc R U P E 2
O39B O 0.8796(17) 0.2720(11) 0.5673(9) 0.41(2) Uani 0.5 1 d D U P E 2
C533 C 0.9087(14) 0.2907(15) 0.5527(12) 0.33(2) Uani 0.5 1 d D U P E 2
H423 H 0.9330 0.2794 0.5475 0.395 Uiso 0.5 1 calc R U P E 2
H424 H 0.9169 0.3068 0.5677 0.395 Uiso 0.5 1 calc R U P E 2
C534 C 0.8881(19) 0.3024(9) 0.5229(14) 0.31(2) Uani 0.5 1 d D U P E 2
H425 H 0.8642 0.3138 0.5291 0.366 Uiso 0.5 1 calc R U P E 2
H426 H 0.9067 0.3162 0.5127 0.366 Uiso 0.5 1 calc R U P E 2
O40B O 0.8757(11) 0.2824(13) 0.5005(10) 0.232(18) Uani 0.5 1 d D U P E 2
C535 C 0.9058(14) 0.2607(12) 0.4927(17) 0.25(3) Uani 0.5 1 d D U P E 2
H427 H 0.8942 0.2472 0.4763 0.378 Uiso 0.5 1 calc DR U P E 2
H428 H 0.9293 0.2706 0.4841 0.378 Uiso 0.5 1 calc R U P E 2
H429 H 0.9142 0.2498 0.5123 0.378 Uiso 0.5 1 calc R U P E 2
O41 O 0.7122(7) 0.2701(5) 0.4455(5) 0.156(8) Uani 1 1 d . U . . .
C313 C 0.6751(11) 0.2643(9) 0.4368(10) 0.186(13) Uani 1 1 d . U . . .
H430 H 0.6581 0.2681 0.4553 0.223 Uiso 1 1 calc R U . . .
H431 H 0.6730 0.2431 0.4316 0.223 Uiso 1 1 calc R U . . .
C314 C 0.6582(11) 0.2819(9) 0.4073(9) 0.196(12) Uani 1 1 d . U . . .
H432 H 0.6292 0.2773 0.4033 0.235 Uiso 1 1 calc DR U . . .
H433 H 0.6607 0.3031 0.4120 0.235 Uiso 1 1 calc R U . . .
O42 O 0.6792(8) 0.2752(6) 0.3798(7) 0.205(9) Uani 1 1 d D U . . .
C315 C 0.6599(14) 0.2940(11) 0.3509(11) 0.257(14) Uani 1 1 d . U . . .
H434 H 0.6310 0.2892 0.3468 0.309 Uiso 1 1 calc R U . . .
H435 H 0.6626 0.3152 0.3554 0.309 Uiso 1 1 calc R U . . .
C316 C 0.6845(14) 0.2853(11) 0.3222(10) 0.240(14) Uani 1 1 d . U . . .
H436 H 0.6808 0.2641 0.3180 0.288 Uiso 1 1 calc R U . . .
H437 H 0.6743 0.2960 0.3027 0.288 Uiso 1 1 calc R U . . .
O43 O 0.7264(10) 0.2913(7) 0.3278(8) 0.248(12) Uani 1 1 d . U . . .
C317 C 0.7569(14) 0.2812(11) 0.2978(12) 0.272(16) Uani 1 1 d . U . . .
H438 H 0.7613 0.2598 0.2976 0.326 Uiso 1 1 calc R U . . .
H439 H 0.7455 0.2875 0.2763 0.326 Uiso 1 1 calc R U . . .
C318 C 0.7948(15) 0.2971(12) 0.3067(13) 0.272(16) Uani 1 1 d . U . . .
H440 H 0.8127 0.2993 0.2884 0.327 Uiso 1 1 calc R U . . .
H441 H 0.7901 0.3162 0.3171 0.327 Uiso 1 1 calc R U . . .
O44 O 0.8070(11) 0.2767(7) 0.3274(8) 0.232(12) Uani 1 1 d . U . . .
C319 C 0.8473(12) 0.2819(9) 0.3378(9) 0.214(15) Uani 1 1 d . U . . .
H442 H 0.8563 0.2666 0.3532 0.322 Uiso 1 1 calc R U . . .
H443 H 0.8643 0.2816 0.3191 0.322 Uiso 1 1 calc R U . . .
H444 H 0.8494 0.3011 0.3484 0.322 Uiso 1 1 calc R U . . .
O45 O 0.8153(6) 0.2017(5) 0.5230(6) 0.193(9) Uani 1 1 d D U . . .
C320 C 0.8432(10) 0.2151(7) 0.5453(9) 0.32(2) Uani 1 1 d D U . . .
H445 H 0.8300 0.2193 0.5658 0.384 Uiso 1 1 calc R U . . .
H446 H 0.8527 0.2338 0.5363 0.384 Uiso 1 1 calc R U . . .
C321 C 0.8792(9) 0.1944(10) 0.5519(6) 0.329(17) Uani 1 1 d D U . . .
H447 H 0.8987 0.2030 0.5681 0.394 Uiso 1 1 calc R U . . .
H448 H 0.8699 0.1754 0.5603 0.394 Uiso 1 1 calc R U . . .
O46 O 0.8979(7) 0.1904(7) 0.5215(6) 0.321(14) Uani 1 1 d D U . . .
C322 C 0.9321(12) 0.1706(7) 0.5247(9) 0.40(2) Uani 1 1 d D U . . .
H449 H 0.9246 0.1512 0.5155 0.482 Uiso 1 1 calc R U . . .
H450 H 0.9404 0.1680 0.5479 0.482 Uiso 1 1 calc R U . . .
C323 C 0.9664(8) 0.1836(10) 0.5067(10) 0.471(18) Uani 1 1 d D U . . .
H451 H 0.9726 0.2035 0.5151 0.565 Uiso 1 1 calc R U . . .
H452 H 0.9909 0.1714 0.5102 0.565 Uiso 1 1 calc R U . . .
O47 O 0.9555(12) 0.1852(8) 0.4728(9) 0.513(19) Uani 1 1 d D U . . .
C324 C 0.970(2) 0.1593(11) 0.4571(11) 0.57(2) Uani 1 1 d D U . . .
H453 H 0.9571 0.1416 0.4660 0.679 Uiso 1 1 calc R U . . .
H454 H 0.9994 0.1576 0.4604 0.679 Uiso 1 1 calc R U . . .
C325 C 0.958(2) 0.1626(9) 0.4222(9) 0.57(3) Uani 1 1 d D U . . .
H455 H 0.9285 0.1662 0.4201 0.689 Uiso 1 1 calc R U . . .
H456 H 0.9716 0.1803 0.4141 0.689 Uiso 1 1 calc R U . . .
O48 O 0.9667(15) 0.1399(10) 0.4028(11) 0.61(2) Uani 1 1 d D U . . .
C326 C 0.946(2) 0.1398(16) 0.3710(12) 0.66(4) Uani 1 1 d D U . . .
H457 H 0.9542 0.1225 0.3588 0.995 Uiso 1 1 calc R U . . .
H458 H 0.9167 0.1393 0.3734 0.995 Uiso 1 1 calc R U . . .
H459 H 0.9530 0.1576 0.3592 0.995 Uiso 1 1 calc DR U . . .
C327 C 0.7560(6) 0.0745(4) 0.0262(5) 0.127(7) Uani 1 1 d D U . . .
C328 C 0.7138(6) 0.0754(4) 0.0248(4) 0.137(8) Uani 1 1 d D U . . .
C329 C 0.6938(5) 0.0607(4) 0.0485(5) 0.141(8) Uani 1 1 d D U . . .
H460 H 0.6651 0.0605 0.0474 0.169 Uiso 1 1 calc R U . . .
C330 C 0.7136(5) 0.0466(5) 0.0731(5) 0.121(8) Uani 1 1 d D U . . .
C331 C 0.7557(5) 0.0453(5) 0.0753(5) 0.120(7) Uani 1 1 d D U . . .
C332 C 0.7755(5) 0.0603(5) 0.0511(5) 0.125(7) Uani 1 1 d D U . . .
H461 H 0.8043 0.0605 0.0522 0.150 Uiso 1 1 calc R U . . .
C333 C 0.6899(6) 0.0299(5) 0.0983(5) 0.135(7) Uani 1 1 d D U . . .
H462 H 0.6784 0.0121 0.0876 0.161 Uiso 1 1 calc R U . . .
H463 H 0.7095 0.0232 0.1156 0.161 Uiso 1 1 calc R U . . .
C334 C 0.6557(6) 0.0454(5) 0.1146(5) 0.131(8) Uani 1 1 d D U . . .
C335 C 0.6641(5) 0.0691(5) 0.1353(5) 0.165(9) Uani 1 1 d D U . . .
C336 C 0.6318(6) 0.0821(4) 0.1496(5) 0.143(8) Uani 1 1 d D U . . .
H464 H 0.6368 0.0984 0.1635 0.172 Uiso 1 1 calc R U . . .
C337 C 0.5935(5) 0.0725(5) 0.1446(6) 0.156(8) Uani 1 1 d D U . . .
C338 C 0.5840(6) 0.0496(5) 0.1234(6) 0.143(8) Uani 1 1 d D U . . .
C339 C 0.6172(7) 0.0355(4) 0.1102(5) 0.139(8) Uani 1 1 d D U . . .
H465 H 0.6124 0.0184 0.0976 0.166 Uiso 1 1 calc R U . . .
C340 C 0.5589(6) 0.0887(5) 0.1605(6) 0.159(8) Uani 1 1 d D U . . .
H466 H 0.5691 0.0979 0.1810 0.190 Uiso 1 1 calc R U . . .
H467 H 0.5373 0.0747 0.1656 0.190 Uiso 1 1 calc R U . . .
C341 C 0.5410(6) 0.1133(5) 0.1361(6) 0.163(9) Uani 1 1 d D U . . .
C342 C 0.5180(6) 0.1357(5) 0.1491(5) 0.177(9) Uani 1 1 d D U . . .
C343 C 0.5041(6) 0.1579(5) 0.1288(5) 0.185(10) Uani 1 1 d D U . . .
H468 H 0.4900 0.1738 0.1377 0.222 Uiso 1 1 calc R U . . .
C344 C 0.5099(8) 0.1578(5) 0.0966(5) 0.172(8) Uani 1 1 d D U . . .
C345 C 0.5347(9) 0.1368(5) 0.0833(5) 0.181(10) Uani 1 1 d D U . . .
C346 C 0.5469(7) 0.1135(5) 0.1038(6) 0.168(9) Uani 1 1 d D U . . .
H469 H 0.5599 0.0972 0.0946 0.202 Uiso 1 1 calc DR U . . .
C347 C 0.4968(8) 0.1842(5) 0.0756(6) 0.173(8) Uani 1 1 d D U . . .
H470 H 0.4729 0.1934 0.0848 0.208 Uiso 1 1 calc R U . . .
H471 H 0.4887 0.1772 0.0535 0.208 Uiso 1 1 calc R U . . .
C348 C 0.5307(6) 0.2076(5) 0.0731(6) 0.173(9) Uani 1 1 d D U . . .
C349 C 0.5298(6) 0.2244(5) 0.0447(6) 0.202(10) Uani 1 1 d D U . . .
C350 C 0.5613(7) 0.2440(5) 0.0417(5) 0.203(10) Uani 1 1 d D U . . .
H472 H 0.5619 0.2551 0.0223 0.244 Uiso 1 1 calc R U . . .
C351 C 0.5911(7) 0.2483(5) 0.0645(5) 0.178(9) Uani 1 1 d D U . . .
C352 C 0.5927(8) 0.2325(6) 0.0938(6) 0.215(11) Uani 1 1 d D U . . .
C353 C 0.5611(8) 0.2119(6) 0.0955(6) 0.208(11) Uani 1 1 d D U . . .
H473 H 0.5613 0.1999 0.1143 0.250 Uiso 1 1 calc DR U . . .
C354 C 0.6238(7) 0.2713(5) 0.0590(6) 0.171(8) Uani 1 1 d D U . . .
H474 H 0.6332 0.2798 0.0802 0.206 Uiso 1 1 calc R U . . .
H475 H 0.6121 0.2874 0.0455 0.206 Uiso 1 1 calc R U . . .
C355 C 0.6616(6) 0.2573(5) 0.0415(6) 0.167(9) Uani 1 1 d D U . . .
C356 C 0.6652(6) 0.2550(4) 0.0080(6) 0.151(8) Uani 1 1 d D U . . .
C357 C 0.6995(6) 0.2418(4) -0.0028(4) 0.147(8) Uani 1 1 d D U . . .
H476 H 0.7016 0.2389 -0.0254 0.176 Uiso 1 1 calc R U . . .
C358 C 0.7302(6) 0.2328(5) 0.0175(4) 0.135(7) Uani 1 1 d D U . . .
C359 C 0.7264(7) 0.2328(6) 0.0510(4) 0.166(9) Uani 1 1 d D U . . .
C360 C 0.6920(8) 0.2473(6) 0.0618(5) 0.168(9) Uani 1 1 d D U . . .
H477 H 0.6900 0.2502 0.0844 0.201 Uiso 1 1 calc R U . . .
C361 C 0.7673(6) 0.2172(5) 0.0043(6) 0.137(7) Uani 1 1 d D U . . .
H478 H 0.7704 0.2248 -0.0179 0.165 Uiso 1 1 calc R U . . .
H479 H 0.7912 0.2241 0.0175 0.165 Uiso 1 1 calc R U . . .
C362 C 0.7704(7) 0.1847(4) 0.0023(6) 0.127(7) Uani 1 1 d D U . . .
C363 C 0.7493(5) 0.1694(5) -0.0225(5) 0.135(7) Uani 1 1 d D U . . .
C364 C 0.7528(5) 0.1393(4) -0.0228(4) 0.133(7) Uani 1 1 d D U . . .
H480 H 0.7383 0.1285 -0.0392 0.160 Uiso 1 1 calc R U . . .
C365 C 0.7764(7) 0.1247(4) -0.0005(5) 0.133(7) Uani 1 1 d D U . . .
C366 C 0.7974(7) 0.1393(5) 0.0245(5) 0.143(7) Uani 1 1 d D U . . .
C367 C 0.7924(7) 0.1697(5) 0.0252(6) 0.147(7) Uani 1 1 d D U . . .
H481 H 0.8050 0.1803 0.0427 0.177 Uiso 1 1 calc R U . . .
C368 C 0.7777(8) 0.0911(4) -0.0012(6) 0.146(7) Uani 1 1 d D U . . .
H482 H 0.8064 0.0850 -0.0004 0.176 Uiso 1 1 calc R U . . .
H483 H 0.7654 0.0845 -0.0224 0.176 Uiso 1 1 calc R U . . .
O49 O 0.6967(7) 0.0893(5) 0.0007(5) 0.197(9) Uani 1 1 d D U . . .
C369 C 0.6556(7) 0.0846(9) -0.0078(7) 0.279(16) Uani 1 1 d D U . . .
H484 H 0.6386 0.0962 0.0065 0.334 Uiso 1 1 calc R U . . .
H485 H 0.6490 0.0636 -0.0053 0.334 Uiso 1 1 calc R U . . .
C370 C 0.6474(10) 0.0940(7) -0.0433(7) 0.319(16) Uani 1 1 d D U . . .
H486 H 0.6179 0.0950 -0.0485 0.383 Uiso 1 1 calc R U . . .
H487 H 0.6591 0.1136 -0.0470 0.383 Uiso 1 1 calc R U . . .
O50 O 0.6658(11) 0.0727(6) -0.0635(8) 0.396(18) Uani 1 1 d D U . . .
C371 C 0.6903(15) 0.0865(8) -0.0871(11) 0.50(2) Uani 1 1 d D U . . .
H739 H 0.7163 0.0929 -0.0767 0.598 Uiso 1 1 calc R U . . .
H740 H 0.6762 0.1040 -0.0963 0.598 Uiso 1 1 calc R U . . .
C372 C 0.6978(15) 0.0649(9) -0.1138(8) 0.464(19) Uani 1 1 d D U . . .
H741 H 0.6723 0.0611 -0.1266 0.557 Uiso 1 1 calc R U . . .
H742 H 0.7175 0.0732 -0.1286 0.557 Uiso 1 1 calc R U . . .
O51 O 0.7131(8) 0.0381(10) -0.1003(8) 0.50(2) Uani 1 1 d D U . . .
C373 C 0.7020(12) 0.0142(9) -0.1216(13) 0.54(2) Uani 1 1 d D U . . .
H743 H 0.6766 0.0186 -0.1342 0.653 Uiso 1 1 calc R U . . .
H744 H 0.6983 -0.0040 -0.1090 0.653 Uiso 1 1 calc R U . . .
C374 C 0.7359(17) 0.0108(8) -0.1435(12) 0.61(2) Uani 1 1 d D U . . .
H745 H 0.7591 0.0024 -0.1307 0.736 Uiso 1 1 calc R U . . .
H746 H 0.7276 -0.0038 -0.1602 0.736 Uiso 1 1 calc R U . . .
O52 O 0.7490(16) 0.0348(11) -0.1588(12) 0.69(3) Uani 1 1 d D U . . .
C375 C 0.7895(16) 0.0334(17) -0.171(2) 0.68(4) Uani 1 1 d D U . . .
H747 H 0.7957 0.0519 -0.1817 1.016 Uiso 1 1 calc R U . . .
H748 H 0.8092 0.0299 -0.1530 1.016 Uiso 1 1 calc R U . . .
H749 H 0.7907 0.0174 -0.1868 1.016 Uiso 1 1 calc R U . . .
O53 O 0.7771(6) 0.0286(4) 0.0958(5) 0.158(8) Uani 1 1 d D U . . .
C376 C 0.7903(8) 0.0425(4) 0.1248(6) 0.178(12) Uani 1 1 d D U . . .
H499 H 0.7669 0.0503 0.1360 0.214 Uiso 1 1 calc R U . . .
H500 H 0.8085 0.0589 0.1201 0.214 Uiso 1 1 calc R U . . .
C377 C 0.8130(6) 0.0198(6) 0.1466(6) 0.189(12) Uani 1 1 d D U . . .
H501 H 0.8355 0.0110 0.1351 0.226 Uiso 1 1 calc R U . . .
H502 H 0.8242 0.0293 0.1666 0.226 Uiso 1 1 calc R U . . .
O54 O 0.7839(5) -0.0023(4) 0.1543(5) 0.187(9) Uani 1 1 d D U . . .
C378 C 0.7982(8) -0.0207(5) 0.1810(5) 0.213(12) Uani 1 1 d D U . . .
H503 H 0.7749 -0.0285 0.1923 0.256 Uiso 1 1 calc R U . . .
H504 H 0.8150 -0.0089 0.1967 0.256 Uiso 1 1 calc R U . . .
C379 C 0.8230(7) -0.0457(5) 0.1687(8) 0.211(13) Uani 1 1 d D U . . .
H505 H 0.8463 -0.0378 0.1574 0.253 Uiso 1 1 calc R U . . .
H506 H 0.8337 -0.0575 0.1873 0.253 Uiso 1 1 calc R U . . .
O55 O 0.7994(6) -0.0639(5) 0.1470(6) 0.208(10) Uani 1 1 d D U . . .
C380 C 0.8232(8) -0.0885(6) 0.1373(8) 0.248(14) Uani 1 1 d D U . . .
H507 H 0.8308 -0.1010 0.1562 0.298 Uiso 1 1 calc R U . . .
H508 H 0.8481 -0.0818 0.1273 0.298 Uiso 1 1 calc R U . . .
C381 C 0.7972(11) -0.1049(5) 0.1135(6) 0.246(15) Uani 1 1 d D U . . .
H509 H 0.8118 -0.1229 0.1074 0.296 Uiso 1 1 calc R U . . .
H510 H 0.7725 -0.1112 0.1242 0.296 Uiso 1 1 calc R U . . .
O56 O 0.7858(8) -0.0904(5) 0.0861(6) 0.213(10) Uani 1 1 d D U . . .
C382 C 0.7638(11) -0.1068(7) 0.0611(8) 0.252(19) Uani 1 1 d D U . . .
H511 H 0.7572 -0.0940 0.0425 0.378 Uiso 1 1 calc R U . . .
H512 H 0.7805 -0.1232 0.0541 0.378 Uiso 1 1 calc R U . . .
H513 H 0.7388 -0.1144 0.0696 0.378 Uiso 1 1 calc R U . . .
O57A O 0.7045(7) 0.0781(6) 0.1395(6) 0.230(10) Uani 0.5 1 d D U P F 1
C383 C 0.7084(9) 0.1015(6) 0.1615(7) 0.342(15) Uani 0.5 1 d D U P F 1
H514 H 0.7008 0.0950 0.1833 0.410 Uiso 0.5 1 calc R U P F 1
H515 H 0.6902 0.1177 0.1544 0.410 Uiso 0.5 1 calc R U P F 1
C384 C 0.7526(11) 0.1121(7) 0.1630(8) 0.369(14) Uani 0.5 1 d D U P F 1
H516 H 0.7616 0.1159 0.1409 0.443 Uiso 0.5 1 calc R U P F 1
H517 H 0.7553 0.1303 0.1758 0.443 Uiso 0.5 1 calc R U P F 1
O58A O 0.7764(8) 0.0891(8) 0.1782(8) 0.436(14) Uani 0.5 1 d D U P F 1
C385 C 0.779(3) 0.091(2) 0.2132(8) 0.46(2) Uani 0.5 1 d D U P F 1
H518 H 0.7525 0.0868 0.2219 0.557 Uiso 0.5 1 calc R U P F 1
H519 H 0.7882 0.1104 0.2201 0.557 Uiso 0.5 1 calc R U P F 1
C386 C 0.809(3) 0.068(2) 0.2260(10) 0.50(3) Uani 0.5 1 d D U P F 1
H520 H 0.8007 0.0484 0.2184 0.600 Uiso 0.5 1 calc R U P F 1
H521 H 0.8362 0.0721 0.2172 0.600 Uiso 0.5 1 calc R U P F 1
O59A O 0.813(2) 0.0683(12) 0.2605(10) 0.50(2) Uani 0.5 1 d D U P F 1
C387 C 0.8302(16) 0.0412(15) 0.2726(17) 0.48(2) Uani 0.5 1 d D U P F 1
H522 H 0.8486 0.0448 0.2918 0.579 Uiso 0.5 1 calc R U P F 1
H523 H 0.8455 0.0314 0.2557 0.579 Uiso 0.5 1 calc R U P F 1
C388 C 0.7954(17) 0.0230(12) 0.2814(19) 0.47(3) Uani 0.5 1 d D U P F 1
H524 H 0.7797 0.0341 0.2970 0.560 Uiso 0.5 1 calc R U P F 1
H525 H 0.7777 0.0200 0.2616 0.560 Uiso 0.5 1 calc R U P F 1
O60A O 0.804(2) -0.0035(11) 0.2943(18) 0.45(3) Uani 0.5 1 d D U P F 1
C389 C 0.791(3) -0.008(2) 0.3269(19) 0.42(4) Uani 0.5 1 d D U P F 1
H526 H 0.7988 -0.0275 0.3345 0.636 Uiso 0.5 1 calc R U P F 1
H527 H 0.8039 0.0068 0.3414 0.636 Uiso 0.5 1 calc R U P F 1
H528 H 0.7617 -0.0057 0.3270 0.636 Uiso 0.5 1 calc R U P F 1
O57B O 0.7045(7) 0.0781(6) 0.1395(6) 0.230(10) Uani 0.5 1 d D U P F 2
C536 C 0.7084(9) 0.1015(6) 0.1615(7) 0.342(15) Uani 0.5 1 d D U P F 2
H529 H 0.7008 0.0950 0.1833 0.410 Uiso 0.5 1 calc R U P F 2
H530 H 0.6902 0.1177 0.1544 0.410 Uiso 0.5 1 calc R U P F 2
C537 C 0.7526(11) 0.1121(7) 0.1630(8) 0.369(14) Uani 0.5 1 d D U P F 2
H531 H 0.7616 0.1159 0.1409 0.443 Uiso 0.5 1 calc R U P F 2
H532 H 0.7553 0.1303 0.1758 0.443 Uiso 0.5 1 calc R U P F 2
O58B O 0.7764(8) 0.0891(8) 0.1782(8) 0.436(14) Uani 0.5 1 d D U P F 2
C538 C 0.777(2) 0.0917(16) 0.2132(8) 0.451(19) Uani 0.5 1 d D U P F 2
H533 H 0.7492 0.0905 0.2206 0.542 Uiso 0.5 1 calc R U P F 2
H534 H 0.7885 0.1109 0.2198 0.542 Uiso 0.5 1 calc R U P F 2
C539 C 0.8024(16) 0.0675(14) 0.2286(12) 0.46(2) Uani 0.5 1 d D U P F 2
H535 H 0.8025 0.0693 0.2525 0.556 Uiso 0.5 1 calc R U P F 2
H536 H 0.7904 0.0483 0.2225 0.556 Uiso 0.5 1 calc R U P F 2
O59B O 0.8428(13) 0.0689(19) 0.2183(15) 0.47(3) Uani 0.5 1 d D U P F 2
C540 C 0.8687(15) 0.0497(12) 0.238(2) 0.43(2) Uani 0.5 1 d D U P F 2
H537 H 0.8630 0.0290 0.2319 0.516 Uiso 0.5 1 calc R U P F 2
H538 H 0.8645 0.0525 0.2610 0.516 Uiso 0.5 1 calc R U P F 2
C541 C 0.9104(14) 0.0577(12) 0.2299(19) 0.44(2) Uani 0.5 1 d D U P F 2
H539 H 0.9293 0.0446 0.2424 0.526 Uiso 0.5 1 calc R U P F 2
H540 H 0.9138 0.0538 0.2067 0.526 Uiso 0.5 1 calc R U P F 2
O60B O 0.9214(16) 0.0857(13) 0.2361(15) 0.41(3) Uani 0.5 1 d D U P F 2
C542 C 0.9623(16) 0.0928(17) 0.228(2) 0.42(4) Uani 0.5 1 d D U P F 2
H541 H 0.9680 0.1134 0.2330 0.623 Uiso 0.5 1 calc R U P F 2
H542 H 0.9815 0.0803 0.2403 0.623 Uiso 0.5 1 calc R U P F 2
H543 H 0.9652 0.0896 0.2046 0.623 Uiso 0.5 1 calc R U P F 2
O61 O 0.5457(6) 0.0398(5) 0.1191(5) 0.169(8) Uani 1 1 d D U . . .
C390 C 0.5375(6) 0.0218(6) 0.0919(6) 0.191(12) Uani 1 1 d D U . . .
H544 H 0.5492 0.0021 0.0958 0.229 Uiso 1 1 calc R U . . .
H545 H 0.5496 0.0303 0.0726 0.229 Uiso 1 1 calc R U . . .
C391 C 0.4914(7) 0.0196(8) 0.0863(6) 0.228(14) Uani 1 1 d D U . . .
H546 H 0.4793 0.0393 0.0833 0.274 Uiso 1 1 calc R U . . .
H547 H 0.4844 0.0077 0.0667 0.274 Uiso 1 1 calc R U . . .
O62 O 0.4767(6) 0.0057(6) 0.1148(5) 0.238(12) Uani 1 1 d D U . . .
C392 C 0.4331(6) 0.0033(8) 0.1130(6) 0.256(14) Uani 1 1 d D U . . .
H548 H 0.4235 -0.0019 0.0906 0.308 Uiso 1 1 calc R U . . .
H549 H 0.4208 0.0223 0.1186 0.308 Uiso 1 1 calc R U . . .
C393 C 0.4204(10) -0.0200(7) 0.1362(5) 0.258(15) Uani 1 1 d D U . . .
H550 H 0.3910 -0.0237 0.1331 0.310 Uiso 1 1 calc R U . . .
H551 H 0.4348 -0.0385 0.1320 0.310 Uiso 1 1 calc R U . . .
O63 O 0.4296(8) -0.0108(5) 0.1689(5) 0.242(11) Uani 1 1 d D U . . .
C394 C 0.4172(11) -0.0334(6) 0.1905(6) 0.274(15) Uani 1 1 d D U . . .
H552 H 0.4338 -0.0513 0.1881 0.328 Uiso 1 1 calc R U . . .
H553 H 0.3884 -0.0385 0.1861 0.328 Uiso 1 1 calc R U . . .
C395 C 0.4236(7) -0.0210(8) 0.2235(5) 0.250(14) Uani 1 1 d D U . . .
H554 H 0.4052 -0.0041 0.2255 0.300 Uiso 1 1 calc R U . . .
H555 H 0.4160 -0.0360 0.2394 0.300 Uiso 1 1 calc R U . . .
O64 O 0.4617(7) -0.0121(6) 0.2312(5) 0.213(10) Uani 1 1 d D U . . .
C396 C 0.4705(9) -0.0052(10) 0.2650(7) 0.269(19) Uani 1 1 d D U . . .
H556 H 0.4987 0.0010 0.2681 0.403 Uiso 1 1 calc R U . . .
H557 H 0.4527 0.0107 0.2716 0.403 Uiso 1 1 calc R U . . .
H558 H 0.4659 -0.0226 0.2783 0.403 Uiso 1 1 calc R U . . .
O65 O 0.5074(6) 0.1310(5) 0.1811(6) 0.221(10) Uani 1 1 d D U . . .
C397 C 0.5042(8) 0.1563(7) 0.2001(9) 0.263(15) Uani 1 1 d D U . . .
H559 H 0.4854 0.1528 0.2176 0.316 Uiso 1 1 calc R U . . .
H560 H 0.4933 0.1726 0.1864 0.316 Uiso 1 1 calc R U . . .
C398 C 0.5461(10) 0.1644(5) 0.2148(11) 0.325(18) Uani 1 1 d D U . . .
H561 H 0.5623 0.1740 0.1982 0.390 Uiso 1 1 calc R U . . .
H562 H 0.5435 0.1782 0.2330 0.390 Uiso 1 1 calc R U . . .
O66 O 0.5655(8) 0.1379(6) 0.2260(7) 0.275(12) Uani 1 1 d D U . . .
C399 C 0.6090(8) 0.1408(8) 0.2268(11) 0.341(17) Uani 1 1 d D U . . .
H563 H 0.6169 0.1612 0.2319 0.409 Uiso 1 1 calc R U . . .
H564 H 0.6191 0.1358 0.2052 0.409 Uiso 1 1 calc R U . . .
C400 C 0.6275(11) 0.1204(7) 0.2520(10) 0.375(18) Uani 1 1 d D U . . .
H565 H 0.6573 0.1223 0.2525 0.450 Uiso 1 1 calc R U . . .
H566 H 0.6183 0.1259 0.2736 0.450 Uiso 1 1 calc R U . . .
O67 O 0.6163(9) 0.0908(7) 0.2450(8) 0.367(16) Uani 1 1 d D U . . .
C401 C 0.6398(13) 0.0719(8) 0.2665(8) 0.385(18) Uani 1 1 d D U . . .
H567 H 0.6225 0.0566 0.2757 0.462 Uiso 1 1 calc R U . . .
H568 H 0.6529 0.0832 0.2846 0.462 Uiso 1 1 calc R U . . .
C402 C 0.6704(9) 0.0587(10) 0.2461(12) 0.39(2) Uani 1 1 d D U . . .
H569 H 0.6894 0.0743 0.2398 0.468 Uiso 1 1 calc R U . . .
H570 H 0.6862 0.0442 0.2592 0.468 Uiso 1 1 calc R U . . .
O68 O 0.6553(9) 0.0454(10) 0.2188(9) 0.383(19) Uani 1 1 d D U . . .
C403 C 0.6848(12) 0.0295(9) 0.2009(10) 0.33(2) Uani 1 1 d D U . . .
H571 H 0.6715 0.0205 0.1817 0.501 Uiso 1 1 calc R U . . .
H572 H 0.7059 0.0430 0.1942 0.501 Uiso 1 1 calc R U . . .
H573 H 0.6972 0.0141 0.2147 0.501 Uiso 1 1 calc R U . . .
O69 O 0.5447(10) 0.1361(6) 0.0505(7) 0.383(15) Uani 1 1 d D U . . .
C404 C 0.5526(14) 0.1074(8) 0.0404(8) 0.68(2) Uani 1 1 d D U . . .
H574 H 0.5339 0.0936 0.0507 0.819 Uiso 1 1 calc DR U . . .
H575 H 0.5806 0.1019 0.0475 0.819 Uiso 1 1 calc R U . . .
C405 C 0.5473(15) 0.1050(12) 0.0034(8) 0.79(2) Uani 1 1 d D U . . .
H576 H 0.5671 0.1177 -0.0070 0.942 Uiso 1 1 calc R U . . .
H577 H 0.5515 0.0845 -0.0036 0.942 Uiso 1 1 calc R U . . .
O70 O 0.5068(16) 0.1143(10) -0.0055(10) 0.90(2) Uani 1 1 d D U . . .
C406 C 0.4786(18) 0.0901(12) -0.0094(18) 0.97(2) Uani 1 1 d D U . . .
H578 H 0.4878 0.0736 0.0046 1.169 Uiso 1 1 calc R U . . .
H579 H 0.4773 0.0834 -0.0322 1.169 Uiso 1 1 calc R U . . .
C407 C 0.4373(16) 0.1003(16) 0.0000(14) 1.00(2) Uani 1 1 d D U . . .
H580 H 0.4277 0.1162 -0.0147 1.202 Uiso 1 1 calc R U . . .
H581 H 0.4179 0.0839 -0.0021 1.202 Uiso 1 1 calc R U . . .
O71 O 0.4393(18) 0.1107(15) 0.0327(13) 1.07(2) Uani 1 1 d D U . . .
C408 C 0.4018(17) 0.1243(13) 0.040(2) 1.07(2) Uani 1 1 d D U . . .
H582 H 0.3950 0.1195 0.0629 1.286 Uiso 1 1 calc R U . . .
H583 H 0.3795 0.1177 0.0254 1.286 Uiso 1 1 calc R U . . .
C409 C 0.4083(14) 0.1562(14) 0.0370(11) 1.08(3) Uani 1 1 d D U . . .
H584 H 0.4319 0.1618 0.0513 1.293 Uiso 1 1 calc R U . . .
H585 H 0.4156 0.1601 0.0144 1.293 Uiso 1 1 calc DR U . . .
O72 O 0.3771(16) 0.1738(14) 0.0437(16) 1.07(3) Uani 1 1 d D U . . .
C410 C 0.384(3) 0.2049(14) 0.039(3) 1.04(5) Uani 1 1 d D U . . .
H586 H 0.3597 0.2158 0.0447 1.565 Uiso 1 1 calc R U . . .
H587 H 0.4069 0.2112 0.0534 1.565 Uiso 1 1 calc R U . . .
H588 H 0.3899 0.2087 0.0166 1.565 Uiso 1 1 calc R U . . .
O73A O 0.4968(12) 0.2202(9) 0.0212(9) 0.413(18) Uani 0.5 1 d D U P G 1
C411 C 0.487(3) 0.2371(8) -0.0065(13) 0.52(2) Uani 0.5 1 d D U P G 1
H589 H 0.5114 0.2415 -0.0182 0.627 Uiso 0.5 1 calc R U P G 1
H590 H 0.4746 0.2559 -0.0001 0.627 Uiso 0.5 1 calc R U P G 1
C412 C 0.4565(19) 0.2198(13) -0.0287(14) 0.51(2) Uani 0.5 1 d D U P G 1
H591 H 0.4325 0.2143 -0.0167 0.609 Uiso 0.5 1 calc R U P G 1
H592 H 0.4476 0.2318 -0.0477 0.609 Uiso 0.5 1 calc R U P G 1
O74A O 0.4776(10) 0.1942(11) -0.0388(9) 0.584(18) Uani 0.5 1 d D U P G 1
C413 C 0.4513(16) 0.1730(12) -0.0550(11) 0.644(19) Uani 0.5 1 d D U P G 1
H593 H 0.4228 0.1785 -0.0524 0.773 Uiso 0.5 1 calc DR U P G 1
H594 H 0.4559 0.1535 -0.0450 0.773 Uiso 0.5 1 calc R U P G 1
C414 C 0.4595(10) 0.1715(8) -0.0905(9) 0.693(18) Uani 0.5 1 d D U P G 1
H595 H 0.4483 0.1530 -0.0997 0.832 Uiso 0.5 1 calc R U P G 1
H596 H 0.4455 0.1879 -0.1020 0.832 Uiso 0.5 1 calc R U P G 1
O75A O 0.5017(11) 0.1729(6) -0.0960(9) 0.774(18) Uani 0.5 1 d D U P G 1
C415 C 0.5150(12) 0.2028(7) -0.0974(13) 0.80(2) Uani 0.5 1 d D U P G 1
H597 H 0.5162 0.2116 -0.0755 0.955 Uiso 0.5 1 calc R U P G 1
H598 H 0.4961 0.2144 -0.1116 0.955 Uiso 0.5 1 calc R U P G 1
C416 C 0.5557(15) 0.2025(13) -0.1108(13) 0.77(3) Uani 0.5 1 d D U P G 1
H599 H 0.5734 0.1898 -0.0968 0.921 Uiso 0.5 1 calc R U P G 1
H600 H 0.5534 0.1934 -0.1326 0.921 Uiso 0.5 1 calc R U P G 1
O76A O 0.574(2) 0.2288(16) -0.1134(18) 0.72(3) Uani 0.5 1 d D U P G 1
C417 C 0.5731(14) 0.241(2) -0.146(2) 0.59(3) Uani 0.5 1 d D U P G 1
H601 H 0.5870 0.2601 -0.1450 0.882 Uiso 0.5 1 calc R U P G 1
H602 H 0.5868 0.2279 -0.1602 0.882 Uiso 0.5 1 calc R U P G 1
H603 H 0.5450 0.2440 -0.1536 0.882 Uiso 0.5 1 calc R U P G 1
O73B O 0.4968(12) 0.2202(9) 0.0212(9) 0.413(18) Uani 0.5 1 d D U P G 2
C543 C 0.487(3) 0.2371(8) -0.0066(13) 0.52(2) Uani 0.5 1 d D U P G 2
H604 H 0.5124 0.2411 -0.0182 0.627 Uiso 0.5 1 calc R U P G 2
H605 H 0.4757 0.2561 -0.0004 0.627 Uiso 0.5 1 calc R U P G 2
C544 C 0.457(2) 0.2201(13) -0.0289(14) 0.51(2) Uani 0.5 1 d D U P G 2
H606 H 0.4328 0.2149 -0.0171 0.609 Uiso 0.5 1 calc R U P G 2
H607 H 0.4486 0.2321 -0.0480 0.609 Uiso 0.5 1 calc R U P G 2
O74B O 0.4776(10) 0.1942(11) -0.0388(9) 0.584(18) Uani 0.5 1 d D U P G 2
C545 C 0.4510(16) 0.1733(12) -0.0553(11) 0.645(19) Uani 0.5 1 d D U P G 2
H608 H 0.4226 0.1791 -0.0528 0.774 Uiso 0.5 1 calc R U P G 2
H609 H 0.4551 0.1537 -0.0455 0.774 Uiso 0.5 1 calc R U P G 2
C546 C 0.4595(10) 0.1720(7) -0.0907(9) 0.694(18) Uani 0.5 1 d D U P G 2
H610 H 0.4479 0.1538 -0.1002 0.832 Uiso 0.5 1 calc R U P G 2
H611 H 0.4461 0.1888 -0.1020 0.832 Uiso 0.5 1 calc R U P G 2
O75B O 0.5017(11) 0.1729(6) -0.0960(9) 0.774(18) Uani 0.5 1 d D U P G 2
C547 C 0.5165(9) 0.2023(7) -0.0986(13) 0.79(2) Uani 0.5 1 d D U P G 2
H612 H 0.5295 0.2087 -0.0777 0.948 Uiso 0.5 1 calc R U P G 2
H613 H 0.4939 0.2159 -0.1044 0.948 Uiso 0.5 1 calc R U P G 2
C548 C 0.546(4) 0.2021(17) -0.124(3) 0.73(3) Uani 0.5 1 d D U P G 2
H614 H 0.5615 0.1835 -0.1225 0.877 Uiso 0.5 1 calc R U P G 2
H615 H 0.5312 0.2023 -0.1455 0.877 Uiso 0.5 1 calc R U P G 2
O76B O 0.5731(19) 0.224(2) -0.124(2) 0.70(3) Uani 0.5 1 d D U P G 2
C549 C 0.562(5) 0.249(2) -0.144(4) 0.59(3) Uani 0.5 1 d D U P G 2
H616 H 0.5837 0.2639 -0.1424 0.882 Uiso 0.5 1 calc R U P G 2
H617 H 0.5597 0.2423 -0.1670 0.882 Uiso 0.5 1 calc R U P G 2
H618 H 0.5368 0.2574 -0.1382 0.882 Uiso 0.5 1 calc DR U P G 2
O77A O 0.6249(11) 0.2320(7) 0.1132(8) 0.455(19) Uani 0.5 1 d D U P H 1
C418 C 0.6287(10) 0.2190(9) 0.1439(6) 0.531(18) Uani 0.5 1 d D U P H 1
H619 H 0.6033 0.2086 0.1484 0.637 Uiso 0.5 1 calc DR U P H 1
H620 H 0.6332 0.2344 0.1606 0.637 Uiso 0.5 1 calc R U P H 1
C419 C 0.6641(12) 0.1974(9) 0.1458(9) 0.550(18) Uani 0.5 1 d D U P H 1
H621 H 0.6897 0.2076 0.1415 0.660 Uiso 0.5 1 calc R U P H 1
H622 H 0.6668 0.1884 0.1676 0.660 Uiso 0.5 1 calc R U P H 1
O78A O 0.6560(9) 0.1751(7) 0.1217(10) 0.563(19) Uani 0.5 1 d D U P H 1
C420 C 0.6931(9) 0.1618(7) 0.1117(8) 0.529(16) Uani 0.5 1 d D U P H 1
H623 H 0.7033 0.1479 0.1285 0.635 Uiso 0.5 1 calc R U P H 1
H624 H 0.7139 0.1772 0.1094 0.635 Uiso 0.5 1 calc R U P H 1
C421 C 0.6864(12) 0.1459(9) 0.0800(9) 0.512(16) Uani 0.5 1 d D U P H 1
H625 H 0.7127 0.1390 0.0725 0.614 Uiso 0.5 1 calc R U P H 1
H626 H 0.6693 0.1285 0.0833 0.614 Uiso 0.5 1 calc R U P H 1
O79A O 0.6674(15) 0.1640(9) 0.0556(9) 0.50(2) Uani 0.5 1 d D U P H 1
C422 C 0.6422(18) 0.1467(9) 0.0337(15) 0.47(3) Uani 0.5 1 d D U P H 1
H627 H 0.6257 0.1328 0.0458 0.569 Uiso 0.5 1 calc R U P H 1
H628 H 0.6589 0.1355 0.0188 0.569 Uiso 0.5 1 calc R U P H 1
C423 C 0.616(2) 0.1676(12) 0.0152(13) 0.45(3) Uani 0.5 1 d D U P H 1
H629 H 0.6001 0.1788 0.0308 0.544 Uiso 0.5 1 calc R U P H 1
H630 H 0.6332 0.1817 0.0042 0.544 Uiso 0.5 1 calc R U P H 1
O80A O 0.5896(19) 0.1558(13) -0.0073(14) 0.43(3) Uani 0.5 1 d D U P H 1
C424 C 0.575(3) 0.1760(17) -0.0322(17) 0.39(4) Uani 0.5 1 d D U P H 1
H631 H 0.5561 0.1658 -0.0475 0.585 Uiso 0.5 1 calc R U P H 1
H632 H 0.5608 0.1923 -0.0222 0.585 Uiso 0.5 1 calc R U P H 1
H633 H 0.5977 0.1836 -0.0439 0.585 Uiso 0.5 1 calc R U P H 1
O77B O 0.6249(11) 0.2320(7) 0.1132(8) 0.455(19) Uani 0.5 1 d D U P H 2
C550 C 0.6287(10) 0.2190(9) 0.1439(6) 0.531(18) Uani 0.5 1 d D U P H 2
H634 H 0.6033 0.2086 0.1484 0.637 Uiso 0.5 1 calc R U P H 2
H635 H 0.6332 0.2344 0.1606 0.637 Uiso 0.5 1 calc R U P H 2
C551 C 0.6641(12) 0.1974(9) 0.1458(9) 0.550(18) Uani 0.5 1 d D U P H 2
H636 H 0.6897 0.2076 0.1415 0.660 Uiso 0.5 1 calc R U P H 2
H637 H 0.6668 0.1884 0.1676 0.660 Uiso 0.5 1 calc R U P H 2
O78B O 0.6560(9) 0.1751(7) 0.1217(10) 0.563(19) Uani 0.5 1 d D U P H 2
C552 C 0.6931(9) 0.1618(7) 0.1117(8) 0.529(16) Uani 0.5 1 d D U P H 2
H638 H 0.7033 0.1479 0.1285 0.635 Uiso 0.5 1 calc R U P H 2
H639 H 0.7139 0.1772 0.1094 0.635 Uiso 0.5 1 calc R U P H 2
C553 C 0.6864(12) 0.1459(9) 0.0800(9) 0.512(16) Uani 0.5 1 d D U P H 2
H640 H 0.7080 0.1512 0.0653 0.614 Uiso 0.5 1 calc R U P H 2
H641 H 0.6878 0.1245 0.0838 0.614 Uiso 0.5 1 calc R U P H 2
O79B O 0.6480(10) 0.1531(11) 0.0650(9) 0.50(2) Uani 0.5 1 d D U P H 2
C554 C 0.6516(16) 0.162(2) 0.0318(10) 0.46(3) Uani 0.5 1 d D U P H 2
H642 H 0.6545 0.1443 0.0178 0.557 Uiso 0.5 1 calc R U P H 2
H643 H 0.6754 0.1745 0.0296 0.557 Uiso 0.5 1 calc R U P H 2
C555 C 0.6140(12) 0.1777(12) 0.0224(14) 0.48(3) Uani 0.5 1 d D U P H 2
H644 H 0.5908 0.1648 0.0270 0.572 Uiso 0.5 1 calc R U P H 2
H645 H 0.6124 0.1950 0.0367 0.572 Uiso 0.5 1 calc R U P H 2
O80B O 0.6089(15) 0.1869(14) -0.0085(15) 0.46(3) Uani 0.5 1 d D U P H 2
C556 C 0.5782(14) 0.1717(15) -0.0282(17) 0.42(4) Uani 0.5 1 d D U P H 2
H646 H 0.5769 0.1799 -0.0501 0.634 Uiso 0.5 1 calc R U P H 2
H647 H 0.5851 0.1508 -0.0292 0.634 Uiso 0.5 1 calc R U P H 2
H648 H 0.5520 0.1739 -0.0185 0.634 Uiso 0.5 1 calc R U P H 2
O81 O 0.6326(6) 0.2681(4) -0.0087(5) 0.165(8) Uani 1 1 d D U . . .
C425 C 0.6258(9) 0.2598(5) -0.0412(6) 0.190(12) Uani 1 1 d D U . . .
H649 H 0.6175 0.2390 -0.0425 0.228 Uiso 1 1 calc R U . . .
H650 H 0.6508 0.2622 -0.0530 0.228 Uiso 1 1 calc R U . . .
C426 C 0.5922(9) 0.2794(5) -0.0564(8) 0.235(14) Uani 1 1 d D U . . .
H651 H 0.5873 0.2745 -0.0796 0.282 Uiso 1 1 calc DR U . . .
H652 H 0.5667 0.2764 -0.0452 0.282 Uiso 1 1 calc R U . . .
O82 O 0.6058(6) 0.3093(5) -0.0528(7) 0.231(11) Uani 1 1 d D U . . .
C427 C 0.5753(8) 0.3287(5) -0.0674(9) 0.249(15) Uani 1 1 d D U . . .
H653 H 0.5522 0.3303 -0.0531 0.299 Uiso 1 1 calc R U . . .
H654 H 0.5652 0.3208 -0.0885 0.299 Uiso 1 1 calc R U . . .
C428 C 0.5935(11) 0.3586(5) -0.0721(6) 0.245(14) Uani 1 1 d D U . . .
H655 H 0.6153 0.3571 -0.0876 0.294 Uiso 1 1 calc R U . . .
H656 H 0.5725 0.3720 -0.0813 0.294 Uiso 1 1 calc R U . . .
O83 O 0.6098(8) 0.3700(5) -0.0420(5) 0.217(10) Uani 1 1 d D U . . .
C429 C 0.6213(10) 0.4000(5) -0.0465(6) 0.222(13) Uani 1 1 d D U . . .
H657 H 0.5971 0.4122 -0.0517 0.267 Uiso 1 1 calc R U . . .
H658 H 0.6398 0.4017 -0.0645 0.267 Uiso 1 1 calc R U . . .
C430 C 0.6417(7) 0.4099(6) -0.0158(6) 0.215(13) Uani 1 1 d D U . . .
H659 H 0.6618 0.3950 -0.0085 0.258 Uiso 1 1 calc R U . . .
H660 H 0.6567 0.4282 -0.0200 0.258 Uiso 1 1 calc R U . . .
O84 O 0.6163(6) 0.4148(6) 0.0084(6) 0.226(11) Uani 1 1 d D U . . .
C431 C 0.6347(11) 0.4292(9) 0.0367(7) 0.27(2) Uani 1 1 d D U . . .
H661 H 0.6144 0.4319 0.0530 0.411 Uiso 1 1 calc R U . . .
H662 H 0.6568 0.4170 0.0459 0.411 Uiso 1 1 calc R U . . .
H663 H 0.6454 0.4483 0.0305 0.411 Uiso 1 1 calc R U . . .
O85A O 0.7590(8) 0.2203(7) 0.0689(8) 0.313(13) Uani 0.5 1 d D U P I 1
C432 C 0.7582(10) 0.2207(8) 0.1030(8) 0.379(19) Uani 0.5 1 d D U P I 1
H664 H 0.7311 0.2151 0.1098 0.454 Uiso 0.5 1 calc R U P I 1
H665 H 0.7643 0.2407 0.1112 0.454 Uiso 0.5 1 calc R U P I 1
C433 C 0.7902(14) 0.1990(8) 0.1168(8) 0.39(2) Uani 0.5 1 d D U P I 1
H666 H 0.7868 0.1957 0.1402 0.467 Uiso 0.5 1 calc R U P I 1
H667 H 0.7878 0.1800 0.1054 0.467 Uiso 0.5 1 calc DR U P I 1
O86A O 0.8288(10) 0.2123(14) 0.1117(10) 0.42(2) Uani 0.5 1 d D U P I 1
C434 C 0.8396(14) 0.2329(15) 0.1372(12) 0.45(3) Uani 0.5 1 d D U P I 1
H668 H 0.8359 0.2237 0.1585 0.537 Uiso 0.5 1 calc R U P I 1
H669 H 0.8215 0.2501 0.1353 0.537 Uiso 0.5 1 calc R U P I 1
C435 C 0.8829(13) 0.2427(10) 0.1353(10) 0.41(2) Uani 0.5 1 d D U P I 1
H670 H 0.9011 0.2256 0.1378 0.492 Uiso 0.5 1 calc R U P I 1
H671 H 0.8868 0.2516 0.1138 0.492 Uiso 0.5 1 calc R U P I 1
O87A O 0.8928(17) 0.2637(10) 0.1603(8) 0.42(2) Uani 0.5 1 d D U P I 1
C436 C 0.8781(14) 0.2921(10) 0.1497(16) 0.38(3) Uani 0.5 1 d D U P I 1
H672 H 0.8529 0.2970 0.1605 0.452 Uiso 0.5 1 calc R U P I 1
H673 H 0.8724 0.2922 0.1259 0.452 Uiso 0.5 1 calc R U P I 1
C437 C 0.9103(13) 0.3133(11) 0.1588(17) 0.36(2) Uani 0.5 1 d D U P I 1
H674 H 0.9157 0.3122 0.1826 0.435 Uiso 0.5 1 calc R U P I 1
H675 H 0.9353 0.3070 0.1485 0.435 Uiso 0.5 1 calc R U P I 1
O88A O 0.9032(18) 0.3415(10) 0.1508(17) 0.40(2) Uani 0.5 1 d D U P I 1
C438 C 0.862(2) 0.3515(11) 0.154(2) 0.35(4) Uani 0.5 1 d D U P I 1
H676 H 0.8600 0.3722 0.1474 0.524 Uiso 0.5 1 calc R U P I 1
H677 H 0.8438 0.3399 0.1395 0.524 Uiso 0.5 1 calc R U P I 1
H678 H 0.8544 0.3493 0.1762 0.524 Uiso 0.5 1 calc R U P I 1
O85B O 0.7590(8) 0.2203(7) 0.0689(8) 0.313(13) Uani 0.5 1 d D U P I 2
C557 C 0.7536(11) 0.2232(9) 0.1024(9) 0.361(18) Uani 0.5 1 d D U P I 2
H679 H 0.7268 0.2155 0.1077 0.433 Uiso 0.5 1 calc R U P I 2
H680 H 0.7551 0.2441 0.1087 0.433 Uiso 0.5 1 calc R U P I 2
C558 C 0.7873(13) 0.2058(14) 0.1209(10) 0.365(19) Uani 0.5 1 d D U P I 2
H681 H 0.7828 0.2057 0.1444 0.438 Uiso 0.5 1 calc R U P I 2
H682 H 0.7879 0.1853 0.1131 0.438 Uiso 0.5 1 calc R U P I 2
O86B O 0.8245(12) 0.2205(10) 0.1146(13) 0.36(2) Uani 0.5 1 d D U P I 2
C559 C 0.8592(13) 0.2021(8) 0.1223(13) 0.38(2) Uani 0.5 1 d D U P I 2
H683 H 0.8540 0.1820 0.1141 0.460 Uiso 0.5 1 calc DR U P I 2
H684 H 0.8643 0.2011 0.1461 0.460 Uiso 0.5 1 calc R U P I 2
C560 C 0.8957(13) 0.2147(15) 0.1068(11) 0.37(2) Uani 0.5 1 d D U P I 2
H685 H 0.8959 0.2085 0.0839 0.444 Uiso 0.5 1 calc R U P I 2
H686 H 0.8945 0.2364 0.1073 0.444 Uiso 0.5 1 calc R U P I 2
O87B O 0.9318(13) 0.2049(11) 0.1238(8) 0.39(2) Uani 0.5 1 d D U P I 2
C561 C 0.9650(14) 0.2235(13) 0.1158(12) 0.39(2) Uani 0.5 1 d D U P I 2
H687 H 0.9653 0.2264 0.0920 0.466 Uiso 0.5 1 calc R U P I 2
H688 H 0.9911 0.2147 0.1234 0.466 Uiso 0.5 1 calc R U P I 2
C562 C 0.9580(19) 0.2515(10) 0.133(2) 0.40(2) Uani 0.5 1 d D U P I 2
H689 H 0.9672 0.2676 0.1186 0.475 Uiso 0.5 1 calc R U P I 2
H690 H 0.9285 0.2539 0.1344 0.475 Uiso 0.5 1 calc R U P I 2
O88B O 0.976(2) 0.2549(13) 0.1623(16) 0.38(3) Uani 0.5 1 d D U P I 2
C563 C 1.014(2) 0.2395(18) 0.1680(14) 0.34(3) Uani 0.5 1 d D U P I 2
H691 H 1.0245 0.2434 0.1902 0.512 Uiso 0.5 1 calc R U P I 2
H692 H 1.0095 0.2184 0.1652 0.512 Uiso 0.5 1 calc R U P I 2
H693 H 1.0335 0.2464 0.1526 0.512 Uiso 0.5 1 calc R U P I 2
O89 O 0.7300(6) 0.1848(4) -0.0455(5) 0.155(8) Uani 1 1 d D U . . .
C439 C 0.6919(8) 0.1733(6) -0.0545(6) 0.195(13) Uani 1 1 d D U . . .
H694 H 0.6741 0.1744 -0.0360 0.234 Uiso 1 1 calc R U . . .
H695 H 0.6945 0.1526 -0.0609 0.234 Uiso 1 1 calc R U . . .
C440 C 0.6736(7) 0.1913(7) -0.0831(5) 0.196(12) Uani 1 1 d D U . . .
H696 H 0.6455 0.1848 -0.0887 0.236 Uiso 1 1 calc R U . . .
H697 H 0.6731 0.2124 -0.0776 0.236 Uiso 1 1 calc R U . . .
O90 O 0.6992(7) 0.1861(5) -0.1098(5) 0.216(10) Uani 1 1 d D U . . .
C441 C 0.6834(8) 0.2009(7) -0.1387(5) 0.221(13) Uani 1 1 d D U . . .
H698 H 0.6864 0.2224 -0.1361 0.265 Uiso 1 1 calc R U . . .
H699 H 0.6543 0.1964 -0.1425 0.265 Uiso 1 1 calc R U . . .
C442 C 0.7067(7) 0.1906(8) -0.1671(5) 0.241(14) Uani 1 1 d D U . . .
H700 H 0.7046 0.1691 -0.1691 0.290 Uiso 1 1 calc R U . . .
H701 H 0.6951 0.1995 -0.1874 0.290 Uiso 1 1 calc R U . . .
O91 O 0.7481(7) 0.1989(7) -0.1624(5) 0.253(12) Uani 1 1 d D U . . .
C443 C 0.7675(7) 0.1961(9) -0.1927(6) 0.266(15) Uani 1 1 d D U . . .
H702 H 0.7557 0.2099 -0.2091 0.319 Uiso 1 1 calc R U . . .
H703 H 0.7650 0.1759 -0.2012 0.319 Uiso 1 1 calc R U . . .
C444 C 0.8102(7) 0.2034(8) -0.1841(7) 0.268(16) Uani 1 1 d D U . . .
H704 H 0.8266 0.1992 -0.2030 0.321 Uiso 1 1 calc R U . . .
H705 H 0.8123 0.2247 -0.1797 0.321 Uiso 1 1 calc R U . . .
O92 O 0.8259(7) 0.1887(5) -0.1581(6) 0.216(10) Uani 1 1 d D U . . .
C445 C 0.8666(8) 0.1976(7) -0.1483(7) 0.184(12) Uani 1 1 d D U . . .
H706 H 0.8762 0.1861 -0.1294 0.276 Uiso 1 1 calc R U . . .
H707 H 0.8844 0.1942 -0.1662 0.276 Uiso 1 1 calc R U . . .
H708 H 0.8667 0.2184 -0.1427 0.276 Uiso 1 1 calc R U . . .
O93 O 0.8219(6) 0.1238(5) 0.0469(6) 0.198(9) Uani 1 1 d D U . . .
C446 C 0.8441(10) 0.1397(6) 0.0709(9) 0.31(2) Uani 1 1 d D U . . .
H709 H 0.8253 0.1498 0.0852 0.368 Uiso 1 1 calc DR U . . .
H710 H 0.8609 0.1547 0.0607 0.368 Uiso 1 1 calc R U . . .
C447 C 0.8712(9) 0.1184(8) 0.0910(6) 0.302(16) Uani 1 1 d D U . . .
H711 H 0.8843 0.1285 0.1100 0.362 Uiso 1 1 calc R U . . .
H712 H 0.8551 0.1018 0.0989 0.362 Uiso 1 1 calc R U . . .
O94 O 0.9012(7) 0.1080(6) 0.0697(8) 0.319(15) Uani 1 1 d D U . . .
C448 C 0.8996(11) 0.0769(6) 0.0646(10) 0.343(18) Uani 1 1 d D U . . .
H713 H 0.8784 0.0722 0.0477 0.412 Uiso 1 1 calc R U . . .
H714 H 0.8929 0.0669 0.0849 0.412 Uiso 1 1 calc R U . . .
C449 C 0.9403(13) 0.0664(8) 0.0540(8) 0.387(19) Uani 1 1 d D U . . .
H715 H 0.9619 0.0732 0.0697 0.464 Uiso 1 1 calc R U . . .
H716 H 0.9408 0.0447 0.0535 0.464 Uiso 1 1 calc R U . . .
O95 O 0.9472(9) 0.0776(8) 0.0226(8) 0.426(19) Uani 1 1 d D U . . .
C450 C 0.9829(13) 0.0652(8) 0.0097(10) 0.420(19) Uani 1 1 d D U . . .
H717 H 0.9760 0.0549 -0.0110 0.505 Uiso 1 1 calc R U . . .
H718 H 0.9954 0.0509 0.0252 0.505 Uiso 1 1 calc R U . . .
C451 C 1.0111(9) 0.0894(12) 0.0043(11) 0.44(2) Uani 1 1 d D U . . .
H719 H 1.0223 0.0960 0.0257 0.531 Uiso 1 1 calc R U . . .
H720 H 1.0339 0.0815 -0.0076 0.531 Uiso 1 1 calc R U . . .
O96 O 0.9968(15) 0.1132(8) -0.0119(13) 0.53(2) Uani 1 1 d D U . . .
C452 C 1.000(3) 0.1128(16) -0.0468(12) 0.60(4) Uani 1 1 d D U . . .
H721 H 0.9892 0.1309 -0.0562 0.900 Uiso 1 1 calc R U . . .
H722 H 1.0289 0.1111 -0.0518 0.900 Uiso 1 1 calc R U . . .
H723 H 0.9853 0.0960 -0.0561 0.900 Uiso 1 1 calc R U . . .
S1 S 0.6002(3) 0.0896(2) 0.5109(3) 0.251(5) Uani 1 1 d D U . . .
O97 O 0.5856(6) 0.1189(3) 0.5167(5) 0.293(11) Uani 1 1 d D U . . .
O98 O 0.6346(4) 0.0881(4) 0.4912(4) 0.250(10) Uani 1 1 d D U . . .
O99 O 0.5999(6) 0.0697(4) 0.5375(3) 0.260(10) Uani 1 1 d D U . . .
C453 C 0.5605(4) 0.0751(4) 0.4831(4) 0.318(12) Uani 1 1 d D U . . .
F1 F 0.5683(7) 0.0479(4) 0.4749(6) 0.371(14) Uani 1 1 d D U . . .
F2 F 0.5256(4) 0.0757(7) 0.4974(6) 0.403(15) Uani 1 1 d D U . . .
F3 F 0.5578(8) 0.0913(6) 0.4563(4) 0.377(14) Uani 1 1 d D U . . .
S2 S 0.9092(4) 0.0625(3) 0.5582(3) 0.255(6) Uani 1 1 d D U . . .
O100 O 0.9166(7) 0.0743(5) 0.5260(4) 0.289(12) Uani 1 1 d D U . . .
O101 O 0.8681(5) 0.0552(4) 0.5629(5) 0.233(9) Uani 1 1 d D U . . .
O102 O 0.9403(6) 0.0453(5) 0.5738(6) 0.324(13) Uani 1 1 d D U . . .
C454 C 0.9124(6) 0.0967(4) 0.5813(5) 0.299(11) Uani 1 1 d D U . . .
F4 F 0.9062(8) 0.0904(5) 0.6115(4) 0.330(12) Uani 1 1 d D U . . .
F5 F 0.9499(6) 0.1051(5) 0.5772(7) 0.365(13) Uani 1 1 d D U . . .
F6 F 0.8838(7) 0.1138(4) 0.5679(6) 0.325(11) Uani 1 1 d D U . . .
S3 S 0.5500(6) 0.1192(6) 0.8405(6) 0.709(17) Uani 1 1 d D U . . .
O103 O 0.5321(11) 0.1375(10) 0.8148(10) 0.66(2) Uani 1 1 d D U . . .
O104 O 0.5574(12) 0.1332(11) 0.8713(8) 0.75(3) Uani 1 1 d D U . . .
O105 O 0.5397(12) 0.0889(7) 0.8403(14) 0.77(3) Uani 1 1 d D U . . .
C455 C 0.6028(7) 0.1183(6) 0.8292(7) 0.682(17) Uani 1 1 d D U . . .
F7 F 0.6227(10) 0.1022(9) 0.8509(8) 0.61(2) Uani 1 1 d D U . . .
F8 F 0.5998(11) 0.1064(8) 0.8003(6) 0.541(18) Uani 1 1 d D U . . .
F9 F 0.6150(11) 0.1459(7) 0.8305(13) 0.67(2) Uani 1 1 d D U . . .
S4 S 0.4271(4) 0.3203(3) 0.6543(3) 0.295(7) Uani 1 1 d D U . . .
O106 O 0.4165(9) 0.3048(6) 0.6836(5) 0.367(15) Uani 1 1 d D U . . .
O107 O 0.4425(8) 0.3492(5) 0.6595(7) 0.402(16) Uani 1 1 d D U . . .
O108 O 0.4415(8) 0.3033(6) 0.6283(6) 0.422(17) Uani 1 1 d D U . . .
C456 C 0.3767(5) 0.3301(5) 0.6375(6) 0.350(13) Uani 1 1 d D U . . .
F10 F 0.3821(10) 0.3440(8) 0.6103(7) 0.56(2) Uani 1 1 d D U . . .
F11 F 0.3584(7) 0.3049(7) 0.6325(8) 0.445(16) Uani 1 1 d D U . . .
F12 F 0.3621(8) 0.3472(8) 0.6601(9) 0.54(2) Uani 1 1 d D U . . .
S5 S 0.8027(5) 0.4762(4) 0.5390(4) 0.345(9) Uani 1 1 d D U . . .
O109 O 0.7641(6) 0.4703(8) 0.5536(8) 0.47(2) Uani 1 1 d D U . . .
O110 O 0.8233(10) 0.4507(6) 0.5281(8) 0.53(2) Uani 1 1 d D U . . .
O111 O 0.8052(11) 0.5023(6) 0.5202(8) 0.54(2) Uani 1 1 d D U . . .
C457 C 0.8355(7) 0.4850(6) 0.5744(5) 0.442(15) Uani 1 1 d D U . . .
F13 F 0.8724(7) 0.4893(10) 0.5650(9) 0.54(2) Uani 1 1 d D U . . .
F14 F 0.8197(13) 0.5096(9) 0.5853(10) 0.67(2) Uani 1 1 d D U . . .
F15 F 0.8340(13) 0.4622(9) 0.5941(8) 0.64(2) Uani 1 1 d D U . . .
S6 S 0.6162(4) 0.0052(3) 0.0162(4) 0.362(9) Uani 1 1 d D U . . .
O112 O 0.6535(5) 0.0056(6) -0.0014(6) 0.319(13) Uani 1 1 d D U . . .
O113 O 0.6145(9) -0.0157(6) 0.0417(5) 0.374(15) Uani 1 1 d D U . . .
O114 O 0.5964(8) 0.0326(4) 0.0204(8) 0.383(15) Uani 1 1 d D U . . .
C458 C 0.5817(7) -0.0128(6) -0.0134(5) 0.446(15) Uani 1 1 d D U . . .
F16 F 0.5468(7) -0.0159(9) 0.0002(8) 0.53(2) Uani 1 1 d D U . . .
F17 F 0.5797(10) 0.0066(9) -0.0371(6) 0.532(18) Uani 1 1 d D U . . .
F18 F 0.5975(12) -0.0385(6) -0.0201(10) 0.60(2) Uani 1 1 d D U . . .
S7 S 0.8982(3) -0.0192(3) 0.0944(3) 0.221(6) Uani 1 1 d D U . . .
O115 O 0.8695(5) -0.0395(4) 0.0788(5) 0.222(9) Uani 1 1 d D U . . .
O116 O 0.8901(6) 0.0109(3) 0.0874(5) 0.234(10) Uani 1 1 d D U . . .
O117 O 0.9133(6) -0.0266(6) 0.1263(4) 0.277(11) Uani 1 1 d D U . . .
C459 C 0.9428(5) -0.0239(4) 0.0707(4) 0.259(10) Uani 1 1 d D U . . .
F19 F 0.9704(5) -0.0054(5) 0.0818(5) 0.299(11) Uani 1 1 d D U . . .
F20 F 0.9539(6) -0.0511(4) 0.0769(6) 0.338(12) Uani 1 1 d D U . . .
F21 F 0.9316(6) -0.0182(5) 0.0402(4) 0.278(9) Uani 1 1 d D U . . .
S8 S 0.5481(4) 0.0220(3) 0.3199(3) 0.347(9) Uani 1 1 d D U . . .
O118 O 0.5322(8) 0.0516(4) 0.3158(6) 0.331(13) Uani 1 1 d D U . . .
O119 O 0.5229(6) 0.0023(5) 0.3370(6) 0.287(11) Uani 1 1 d D U . . .
O120 O 0.5727(8) 0.0110(6) 0.2952(5) 0.358(14) Uani 1 1 d D U . . .
C460 C 0.5860(6) 0.0280(5) 0.3531(4) 0.343(12) Uani 1 1 d D U . . .
F22 F 0.6025(8) 0.0026(5) 0.3605(6) 0.409(15) Uani 1 1 d D U . . .
F23 F 0.6113(7) 0.0457(6) 0.3392(6) 0.392(13) Uani 1 1 d D U . . .
F24 F 0.5655(8) 0.0383(6) 0.3776(4) 0.396(14) Uani 1 1 d D U . . .
S9 S 0.3563(8) 0.0421(6) 0.1897(7) 0.346(14) Uani 0.5 1 d D U P J 3
O121 O 0.3891(10) 0.0509(10) 0.2124(11) 0.36(2) Uani 0.5 1 d D U P J 3
O122 O 0.3622(16) 0.0500(13) 0.1567(8) 0.46(3) Uani 0.5 1 d D U P J 3
O123 O 0.3369(15) 0.0149(7) 0.1955(15) 0.41(2) Uani 0.5 1 d D U P J 3
C461 C 0.3169(10) 0.0685(8) 0.1982(11) 0.436(17) Uani 0.5 1 d D U P J 3
F25 F 0.2848(11) 0.0626(13) 0.1793(15) 0.51(3) Uani 0.5 1 d D U P J 3
F26 F 0.3098(16) 0.0643(14) 0.2289(11) 0.48(3) Uani 0.5 1 d D U P J 3
F27 F 0.3311(16) 0.0947(7) 0.1909(17) 0.46(2) Uani 0.5 1 d D U P J 3
S10 S 0.566(2) 0.2587(16) 0.3013(17) 0.84(2) Uani 0.4 1 d D U P K 1
O124 O 0.6082(19) 0.257(4) 0.314(3) 0.86(4) Uani 0.4 1 d D U P K 1
O125 O 0.558(5) 0.283(2) 0.280(2) 0.86(3) Uani 0.4 1 d D U P K 1
O126 O 0.545(4) 0.232(2) 0.295(3) 0.87(3) Uani 0.4 1 d D U P K 1
C462 C 0.542(2) 0.2729(17) 0.3367(17) 0.83(2) Uani 0.4 1 d D U P K 1
F28 F 0.503(2) 0.276(3) 0.329(3) 0.80(3) Uani 0.4 1 d D U P K 1
F29 F 0.548(5) 0.252(3) 0.3589(19) 0.78(3) Uani 0.4 1 d D U P K 1
F30 F 0.559(4) 0.299(2) 0.344(3) 0.80(3) Uani 0.4 1 d D U P K 1
S11 S 0.5746(6) 0.2487(5) 0.2376(6) 0.332(12) Uani 0.6 1 d D U P L 2
O127 O 0.5860(11) 0.2299(9) 0.2110(7) 0.36(2) Uani 0.6 1 d D U P L 2
O128 O 0.5721(11) 0.2792(6) 0.2301(11) 0.41(2) Uani 0.6 1 d D U P L 2
O129 O 0.5471(7) 0.2375(8) 0.2600(8) 0.278(16) Uani 0.6 1 d D U P L 2
C463 C 0.6223(7) 0.2490(7) 0.2618(7) 0.383(16) Uani 0.6 1 d D U P L 2
F31 F 0.6169(11) 0.2652(11) 0.2875(8) 0.40(2) Uani 0.6 1 d D U P L 2
F32 F 0.6279(10) 0.2212(8) 0.2690(11) 0.41(2) Uani 0.6 1 d D U P L 2
F33 F 0.6491(7) 0.2608(8) 0.2428(9) 0.327(16) Uani 0.6 1 d D U P L 2
S12 S 0.7544(6) 0.4102(5) 0.0645(5) 0.300(11) Uani 0.6 1 d D U P M 1
O130 O 0.7710(12) 0.3811(6) 0.0598(11) 0.36(2) Uani 0.6 1 d D U P M 1
O131 O 0.7586(12) 0.4295(8) 0.0375(7) 0.317(19) Uani 0.6 1 d D U P M 1
O132 O 0.7186(8) 0.4125(9) 0.0822(9) 0.322(18) Uani 0.6 1 d D U P M 1
C464 C 0.7925(9) 0.4264(8) 0.0925(7) 0.340(16) Uani 0.6 1 d D U P M 1
F34 F 0.7809(15) 0.4532(8) 0.0990(12) 0.47(2) Uani 0.6 1 d D U P M 1
F35 F 0.7925(14) 0.4097(11) 0.1185(8) 0.43(2) Uani 0.6 1 d D U P M 1
F36 F 0.8272(8) 0.4268(13) 0.0776(12) 0.43(2) Uani 0.6 1 d D U P M 1
S13 S 0.7972(9) 0.4059(7) 0.0273(8) 0.320(15) Uani 0.4 1 d D U P N 3
O133 O 0.7588(10) 0.4213(13) 0.0290(14) 0.35(3) Uani 0.4 1 d D U P N 3
O134 O 0.7968(17) 0.3773(8) 0.0415(12) 0.34(2) Uani 0.4 1 d D U P N 3
O135 O 0.8202(13) 0.4095(9) -0.0007(8) 0.235(17) Uani 0.4 1 d D U P N 3
C465 C 0.8280(13) 0.4243(10) 0.0590(9) 0.356(17) Uani 0.4 1 d D U P N 3
F37 F 0.8650(12) 0.4140(15) 0.0590(13) 0.38(2) Uani 0.4 1 d D U P N 3
F38 F 0.826(2) 0.4523(9) 0.0514(15) 0.39(3) Uani 0.4 1 d D U P N 3
F39 F 0.812(2) 0.4174(16) 0.0870(8) 0.41(3) Uani 0.4 1 d D U P N 3
S14 S 0.4521(14) 0.4228(8) 0.8679(11) 0.610(18) Uani 0.5 1 d D U P O 4
O136 O 0.4087(16) 0.4283(13) 0.868(2) 0.65(3) Uani 0.5 1 d D U P O 4
O137 O 0.470(3) 0.4320(13) 0.8388(16) 0.71(3) Uani 0.5 1 d D U P O 4
O138 O 0.475(3) 0.4262(14) 0.8977(15) 0.74(3) Uani 0.5 1 d D U P O 4
C466 C 0.4541(14) 0.3832(8) 0.8619(11) 0.587(19) Uani 0.5 1 d D U P O 4
F40 F 0.4922(16) 0.3752(14) 0.861(2) 0.62(3) Uani 0.5 1 d D U P O 4
F41 F 0.437(2) 0.3722(11) 0.8876(14) 0.53(2) Uani 0.5 1 d D U P O 4
F42 F 0.435(2) 0.3776(12) 0.8337(12) 0.46(2) Uani 0.5 1 d D U P O 4
S15 S 0.4587(6) 0.3040(5) 0.9379(5) 0.283(11) Uani 0.6 1 d D U P P 4
O139 O 0.4938(9) 0.3013(8) 0.9604(6) 0.266(15) Uani 0.6 1 d D U P P 4
O140 O 0.4313(10) 0.2798(7) 0.9374(9) 0.338(18) Uani 0.6 1 d D U P P 4
O141 O 0.4422(12) 0.3326(6) 0.9331(9) 0.37(2) Uani 0.6 1 d D U P P 4
C467 C 0.4815(8) 0.2977(7) 0.8990(5) 0.293(15) Uani 0.6 1 d D U P P 4
F43 F 0.4521(11) 0.2981(11) 0.8765(6) 0.40(2) Uani 0.6 1 d D U P P 4
F44 F 0.5055(12) 0.3205(9) 0.8956(9) 0.386(19) Uani 0.6 1 d D U P P 4
F45 F 0.4993(11) 0.2718(8) 0.9010(9) 0.349(18) Uani 0.6 1 d D U P P 4
S16 S 0.6245(6) 0.3753(4) 0.3570(5) 0.503(14) Uani 1 1 d D U . Q 1
O142 O 0.6334(12) 0.3625(7) 0.3256(6) 0.479(19) Uani 1 1 d D U . Q 1
O143 O 0.5832(6) 0.3836(8) 0.3602(9) 0.501(19) Uani 1 1 d D U . Q 1
O144 O 0.6466(7) 0.3656(6) 0.3852(5) 0.349(12) Uani 1 1 d D U . Q 1
C468 C 0.6448(8) 0.4122(5) 0.3516(6) 0.597(16) Uani 1 1 d D U . Q 1
F46 F 0.6415(12) 0.4253(6) 0.3794(7) 0.511(17) Uani 1 1 d D U . Q 1
F47 F 0.6821(8) 0.4073(8) 0.3437(11) 0.62(2) Uani 1 1 d D U . Q 1
F48 F 0.6203(12) 0.4242(7) 0.3288(9) 0.62(2) Uani 1 1 d D U . Q 1
S17 S 0.6487(5) 0.2993(4) -0.1377(4) 0.434(13) Uani 1 1 d D U . R 2
O145 O 0.6074(6) 0.3005(9) -0.1519(8) 0.460(18) Uani 1 1 d D U . R 2
O146 O 0.6650(10) 0.3273(5) -0.1284(8) 0.470(18) Uani 1 1 d D U . R 2
O147 O 0.6594(10) 0.2749(6) -0.1178(6) 0.397(15) Uani 1 1 d D U . R 2
C469 C 0.6779(7) 0.2932(5) -0.1735(5) 0.427(15) Uani 1 1 d D U . R 2
F49 F 0.7166(7) 0.2909(8) -0.1651(8) 0.472(18) Uani 1 1 d D U . R 2
F50 F 0.6634(12) 0.2683(7) -0.1853(7) 0.535(19) Uani 1 1 d D U . R 2
F51 F 0.6713(12) 0.3167(7) -0.1921(7) 0.55(2) Uani 1 1 d D U . R 2
S18 S 0.6762(12) 0.3164(9) 0.1425(9) 0.580(18) Uani 0.5 1 d D U P S 1
O148 O 0.669(2) 0.3075(14) 0.1089(10) 0.62(3) Uani 0.5 1 d D U P S 1
O149 O 0.7093(12) 0.3018(15) 0.1593(18) 0.60(3) Uani 0.5 1 d D U P S 1
O150 O 0.669(2) 0.3461(8) 0.1510(9) 0.65(3) Uani 0.5 1 d D U P S 1
C470 C 0.6348(12) 0.2977(9) 0.1616(11) 0.604(18) Uani 0.5 1 d D U P S 1
F52 F 0.635(2) 0.3059(14) 0.1921(10) 0.55(3) Uani 0.5 1 d D U P S 1
F53 F 0.6025(11) 0.3066(14) 0.1447(16) 0.49(2) Uani 0.5 1 d D U P S 1
F54 F 0.6432(19) 0.2693(8) 0.1596(18) 0.55(3) Uani 0.5 1 d D U P S 1
S19 S 0.9304(10) 0.2768(8) 0.4152(8) 0.476(18) Uani 0.5 1 d D U P T 3
O151 O 0.9569(18) 0.2698(16) 0.4434(10) 0.51(3) Uani 0.5 1 d D U P T 3
O152 O 0.9061(17) 0.2527(11) 0.4037(17) 0.50(3) Uani 0.5 1 d D U P T 3
O153 O 0.9139(14) 0.3054(9) 0.4125(14) 0.37(2) Uani 0.5 1 d D U P T 3
C471 C 0.9664(13) 0.2771(11) 0.3830(10) 0.513(19) Uani 0.5 1 d D U P T 3
F55 F 0.946(2) 0.2834(18) 0.3558(9) 0.58(3) Uani 0.5 1 d D U P T 3
F56 F 0.9917(16) 0.2982(15) 0.3917(18) 0.61(3) Uani 0.5 1 d D U P T 3
F57 F 0.982(2) 0.2503(13) 0.3820(18) 0.58(3) Uani 0.5 1 d D U P T 3
S20 S 0.7820(17) 0.4554(12) 0.7341(14) 0.81(2) Uani 0.5 1 d D U P U 2
O154 O 0.759(3) 0.4725(17) 0.710(2) 0.80(3) Uani 0.5 1 d D U P U 2
O155 O 0.8190(18) 0.443(2) 0.723(3) 0.79(3) Uani 0.5 1 d D U P U 2
O156 O 0.781(4) 0.465(2) 0.7669(17) 0.79(3) Uani 0.5 1 d D U P U 2
C472 C 0.7523(19) 0.4218(12) 0.7349(17) 0.82(2) Uani 0.5 1 d D U P U 2
F58 F 0.769(4) 0.4041(16) 0.757(3) 0.85(3) Uani 0.5 1 d D U P U 2
F59 F 0.7165(19) 0.431(2) 0.744(3) 0.83(3) Uani 0.5 1 d D U P U 2
F60 F 0.753(4) 0.4101(19) 0.705(2) 0.82(3) Uani 0.5 1 d D U P U 2
S21 S 0.6499(12) 0.1745(8) 0.7433(10) 0.585(18) Uani 0.5 1 d D U P V 1
O157 O 0.6936(11) 0.1792(15) 0.744(2) 0.64(3) Uani 0.5 1 d D U P V 1
O158 O 0.634(2) 0.1573(9) 0.7167(14) 0.51(2) Uani 0.5 1 d D U P V 1
O159 O 0.632(2) 0.1711(14) 0.7738(11) 0.61(3) Uani 0.5 1 d D U P V 1
C473 C 0.6314(13) 0.2106(8) 0.7305(10) 0.575(18) Uani 0.5 1 d D U P V 1
F61 F 0.5918(12) 0.2106(13) 0.7297(17) 0.48(3) Uani 0.5 1 d D U P V 1
F62 F 0.646(2) 0.2282(10) 0.7535(15) 0.56(2) Uani 0.5 1 d D U P V 1
F63 F 0.645(2) 0.2152(12) 0.7013(12) 0.51(2) Uani 0.5 1 d D U P V 1
S22 S 0.7415(19) 0.3187(15) 0.1273(17) 0.602(19) Uani 0.3 1 d D U P W 5
O160 O 0.756(4) 0.312(3) 0.1606(14) 0.60(3) Uani 0.3 1 d D U P W 5
O161 O 0.7061(18) 0.303(3) 0.116(3) 0.62(3) Uani 0.3 1 d D U P W 5
O162 O 0.746(4) 0.3480(14) 0.116(3) 0.62(3) Uani 0.3 1 d D U P W 5
C474 C 0.779(2) 0.2992(16) 0.1043(18) 0.626(19) Uani 0.3 1 d D U P W 5
F64 F 0.770(4) 0.303(3) 0.0733(16) 0.61(3) Uani 0.3 1 d D U P W 5
F65 F 0.8135(18) 0.312(3) 0.114(3) 0.60(3) Uani 0.3 1 d D U P W 5
F66 F 0.775(4) 0.2711(14) 0.112(3) 0.61(3) Uani 0.3 1 d D U P W 5
S23 S 0.9287(11) 0.1697(8) 0.0222(8) 0.53(2) Uani 0.5 1 d D U P X 5
O163 O 0.8922(14) 0.1530(11) 0.0140(14) 0.47(3) Uani 0.5 1 d D U P X 5
O164 O 0.9597(11) 0.1542(9) 0.0404(15) 0.61(3) Uani 0.5 1 d D U P X 5
O165 O 0.9412(19) 0.1906(12) -0.0010(11) 0.58(3) Uani 0.5 1 d D U P X 5
C475 C 0.9118(13) 0.1936(9) 0.0544(10) 0.52(2) Uani 0.5 1 d D U P X 5
F67 F 0.9429(18) 0.2091(13) 0.0656(15) 0.58(3) Uani 0.5 1 d D U P X 5
F68 F 0.8851(16) 0.2107(11) 0.0390(17) 0.52(3) Uani 0.5 1 d D U P X 5
F69 F 0.898(2) 0.1763(14) 0.0773(11) 0.53(3) Uani 0.5 1 d D U P X 5
S24 S 0.8670(18) 0.1831(14) 0.3211(16) 0.80(2) Uani 0.4 1 d D U P Y 2
O166 O 0.833(2) 0.193(3) 0.339(3) 0.80(3) Uani 0.4 1 d D U P Y 2
O167 O 0.885(4) 0.1564(12) 0.333(4) 0.77(3) Uani 0.4 1 d D U P Y 2
O168 O 0.865(4) 0.188(3) 0.2871(15) 0.80(3) Uani 0.4 1 d D U P Y 2
C476 C 0.907(2) 0.2086(14) 0.3352(17) 0.775(19) Uani 0.4 1 d D U P Y 2
F70 F 0.9401(18) 0.202(3) 0.321(3) 0.72(3) Uani 0.4 1 d D U P Y 2
F71 F 0.893(4) 0.2343(12) 0.325(4) 0.79(3) Uani 0.4 1 d D U P Y 2
F72 F 0.911(4) 0.206(3) 0.3671(17) 0.74(3) Uani 0.4 1 d D U P Y 2
S25 S 0.6639(16) 0.3549(12) 0.2402(12) 0.76(2) Uani 0.5 1 d D U P Z 3
O169 O 0.662(4) 0.3785(19) 0.2163(14) 0.77(3) Uani 0.5 1 d D U P Z 3
O170 O 0.628(2) 0.338(2) 0.242(2) 0.77(3) Uani 0.5 1 d D U P Z 3
O171 O 0.701(2) 0.340(2) 0.245(2) 0.77(3) Uani 0.5 1 d D U P Z 3
C477 C 0.661(2) 0.3757(13) 0.2779(13) 0.73(2) Uani 0.5 1 d D U P Z 3
F73 F 0.661(4) 0.357(2) 0.3022(12) 0.76(3) Uani 0.5 1 d D U P Z 3
F74 F 0.695(3) 0.391(2) 0.279(2) 0.78(3) Uani 0.5 1 d D U P Z 3
F75 F 0.628(3) 0.391(2) 0.275(2) 0.75(3) Uani 0.5 1 d D U P Z 3
S26 S 0.5154(16) 0.3428(12) 0.3063(12) 0.833(19) Uani 0.5 1 d D U P A 4
O172 O 0.521(3) 0.3497(18) 0.3407(12) 0.83(3) Uani 0.5 1 d D U P A 4
O173 O 0.525(3) 0.3131(10) 0.2984(11) 0.84(3) Uani 0.5 1 d D U P A 4
O174 O 0.4823(16) 0.3563(19) 0.289(3) 0.70(3) Uani 0.5 1 d D U P A 4
C478 C 0.5589(17) 0.3609(14) 0.2896(16) 0.811(19) Uani 0.5 1 d D U P A 4
F76 F 0.557(3) 0.357(2) 0.2581(16) 0.82(3) Uani 0.5 1 d D U P A 4
F77 F 0.554(3) 0.3888(13) 0.296(2) 0.81(3) Uani 0.5 1 d D U P A 4
F78 F 0.5916(15) 0.348(2) 0.303(3) 0.83(3) Uani 0.5 1 d D U P A 4
S27 S 0.6891(9) 0.1951(8) 0.3618(10) 0.585(18) Uani 0.5 1 d D U P B 4
O175 O 0.6785(18) 0.1642(8) 0.3582(18) 0.61(3) Uani 0.5 1 d D U P B 4
O176 O 0.6616(14) 0.2146(9) 0.3449(14) 0.60(3) Uani 0.5 1 d D U P B 4
O177 O 0.7069(9) 0.2042(14) 0.3921(9) 0.43(2) Uani 0.5 1 d D U P B 4
C479 C 0.7312(14) 0.1978(13) 0.3350(10) 0.610(19) Uani 0.5 1 d D U P B 4
F79 F 0.744(2) 0.2250(15) 0.3354(17) 0.70(3) Uani 0.5 1 d D U P B 4
F80 F 0.7586(15) 0.1799(18) 0.3482(17) 0.73(3) Uani 0.5 1 d D U P B 4
F81 F 0.717(2) 0.190(2) 0.3056(10) 0.72(3) Uani 0.5 1 d D U P B 4
S28 S 0.7009(11) 0.0366(10) 0.7605(11) 0.636(19) Uani 0.5 1 d D U P C 4
O178 O 0.6708(14) 0.033(2) 0.7337(17) 0.65(3) Uani 0.5 1 d D U P C 4
O179 O 0.705(2) 0.0657(12) 0.7725(19) 0.63(3) Uani 0.5 1 d D U P C 4
O180 O 0.704(2) 0.0131(16) 0.7833(17) 0.67(3) Uani 0.5 1 d D U P C 4
C480 C 0.7478(12) 0.0333(11) 0.7394(12) 0.63(2) Uani 0.5 1 d D U P C 4
F82 F 0.7785(12) 0.036(2) 0.7605(18) 0.67(3) Uani 0.5 1 d D U P C 4
F83 F 0.747(2) 0.0064(13) 0.7276(18) 0.57(3) Uani 0.5 1 d D U P C 4
F84 F 0.748(2) 0.0546(16) 0.7176(17) 0.65(3) Uani 0.5 1 d D U P C 4
S29 S 0.567(2) 0.1823(15) 0.3310(15) 0.62(2) Uani 0.3 1 d D U P D 5
O181 O 0.598(3) 0.195(3) 0.312(2) 0.68(3) Uani 0.3 1 d D U P D 5
O182 O 0.526(2) 0.191(3) 0.320(2) 0.64(3) Uani 0.3 1 d D U P D 5
O183 O 0.573(4) 0.1532(13) 0.343(3) 0.61(3) Uani 0.3 1 d D U P D 5
C481 C 0.571(2) 0.2040(16) 0.3682(16) 0.61(2) Uani 0.3 1 d D U P D 5
F85 F 0.545(3) 0.194(3) 0.3883(18) 0.56(3) Uani 0.3 1 d D U P D 5
F86 F 0.608(2) 0.199(3) 0.379(2) 0.58(3) Uani 0.3 1 d D U P D 5
F87 F 0.562(4) 0.2313(14) 0.360(3) 0.61(3) Uani 0.3 1 d D U P D 5
S30 S 0.7785(14) 0.2611(10) 0.2098(12) 0.73(2) Uani 0.5 1 d D U P E 4
O184 O 0.748(2) 0.2497(19) 0.1861(19) 0.71(3) Uani 0.5 1 d D U P E 4
O185 O 0.814(2) 0.2725(17) 0.196(2) 0.72(3) Uani 0.5 1 d D U P E 4
O186 O 0.764(3) 0.2755(16) 0.2376(19) 0.73(3) Uani 0.5 1 d D U P E 4
C482 C 0.7996(16) 0.2272(10) 0.2268(14) 0.74(2) Uani 0.5 1 d D U P E 4
F88 F 0.827(2) 0.2336(18) 0.2495(19) 0.72(3) Uani 0.5 1 d D U P E 4
F89 F 0.768(2) 0.2142(16) 0.239(2) 0.72(3) Uani 0.5 1 d D U P E 4
F90 F 0.816(3) 0.2132(16) 0.203(2) 0.73(3) Uani 0.5 1 d D U P E 4
S31 S 0.6766(17) 0.4671(13) 0.7195(14) 0.70(2) Uani 0.4 1 d D U P F 4
O187 O 0.682(4) 0.450(2) 0.6906(17) 0.68(3) Uani 0.4 1 d D U P F 4
O188 O 0.712(2) 0.471(3) 0.740(3) 0.69(3) Uani 0.4 1 d D U P F 4
O189 O 0.649(3) 0.4907(16) 0.717(3) 0.66(3) Uani 0.4 1 d D U P F 4
C483 C 0.651(2) 0.4409(15) 0.7446(17) 0.74(2) Uani 0.4 1 d D U P F 4
F91 F 0.643(4) 0.454(3) 0.7720(18) 0.76(3) Uani 0.4 1 d D U P F 4
F92 F 0.617(2) 0.435(3) 0.727(3) 0.77(3) Uani 0.4 1 d D U P F 4
F93 F 0.676(3) 0.4185(17) 0.750(3) 0.75(3) Uani 0.4 1 d D U P F 4
O201 O 0.576(2) -0.0191(16) 0.5097(18) 0.32(4) Uani 0.5 1 d . U P G 3
O202 O 0.6243(19) -0.0164(10) 0.5207(12) 0.23(2) Uani 0.5 1 d . U P G 3
O203 O 0.785(2) -0.0252(17) 0.6959(19) 0.36(4) Uani 0.5 1 d . U P H 3
O204 O 0.7000(13) 0.1083(10) 0.6879(10) 0.41(2) Uani 1 1 d . U . I 3
O205 O 0.777(4) 0.206(3) 0.733(3) 0.53(7) Uani 0.5 1 d . U P J 3
O206 O 0.780(2) 0.2389(18) 0.7258(19) 0.33(4) Uani 0.5 1 d . U P J 3
O207 O 0.4335(13) 0.1752(13) 0.6648(10) 0.22(3) Uani 0.5 1 d D U P K 3
O208 O 0.434(2) 0.1722(17) 0.6360(17) 0.28(3) Uani 0.5 1 d . U P K 3
O209 O 0.3703(17) 0.1387(14) 0.6985(15) 0.28(3) Uani 0.5 1 d . U P L 3
O210 O 0.4970(19) 0.4410(10) 0.7991(12) 0.25(2) Uani 0.5 1 d . U P M 3
O211 O 0.588(2) 0.5009(18) 0.776(2) 0.34(4) Uani 0.5 1 d . U P N 3
O212 O 0.562(2) 0.4633(18) 0.8053(18) 0.33(3) Uani 0.5 1 d . U P O 3
O213 O 0.5321(9) 0.3962(7) 0.5237(8) 0.304(16) Uani 1 1 d . U . P 3
O214 O 0.487(3) 0.474(3) 0.475(3) 0.46(7) Uani 0.5 1 d . U P Q 3
O215 O 0.4903(14) 0.4527(14) 0.4921(16) 0.28(3) Uani 0.5 1 d . U P Q 3
O216 O 0.7089(11) 0.4984(10) 0.5889(11) 0.40(2) Uani 1 1 d . U . R 3
O217 O 0.829(2) 0.4851(17) 0.7030(18) 0.64(4) Uani 1 1 d . U . S 3
O218 O 0.714(3) 0.393(2) 0.767(3) 0.43(5) Uani 0.5 1 d . U P T 3
O219 O 0.750(3) 0.380(2) 0.793(3) 0.43(5) Uani 0.5 1 d . U P T 3
O220 O 0.555(2) 0.5034(15) 0.2634(19) 0.33(3) Uani 0.5 1 d . U P U 3
O221 O 0.607(5) 0.487(3) 0.295(4) 0.67(10) Uani 0.5 1 d . U P V 3
O222 O 0.674(3) 0.431(2) 0.189(3) 0.45(5) Uani 0.5 1 d . U P W 3
O223 O 0.718(2) 0.3577(15) 0.3046(18) 0.43(5) Uani 0.5 1 d D U P X 2
O224 O 0.9268(17) 0.2251(15) 0.4003(18) 0.29(3) Uani 0.5 1 d . U P Y 4
O225 O 0.5265(17) 0.1178(12) 0.3738(12) 0.49(3) Uani 1 1 d . U . Z 3
O226 O 0.725(3) 0.045(2) 0.359(3) 0.87(7) Uani 1 1 d . U . A 3
O227 O 0.571(2) 0.4107(17) 0.2710(16) 0.33(3) Uani 0.5 1 d . U P B 3
O228 O 0.807(2) 0.2033(15) 0.3211(18) 0.32(3) Uani 0.5 1 d . U P C 3
O229 O 0.4433(15) 0.0759(12) 0.1442(10) 0.19(2) Uani 0.5 1 d . U P D 3
O230 O 0.4362(17) 0.0933(12) 0.1180(16) 0.23(2) Uani 0.5 1 d . U P D 3
O231 O 0.259(3) 0.091(3) 0.263(3) 0.48(6) Uani 0.5 1 d . U P E 4
O232 O 0.263(3) 0.140(3) 0.235(3) 0.48(6) Uani 0.5 1 d . U P F 3
O233 O 0.285(2) 0.169(2) 0.212(2) 0.36(4) Uani 0.5 1 d . U P G 3
O234 O 0.3619(13) 0.3434(12) 0.1975(16) 0.25(2) Uani 0.5 1 d . U P H 3
O235 O 0.343(3) 0.350(2) 0.144(3) 0.42(5) Uani 0.5 1 d . U P I 4
O236 O 0.3735(15) 0.4039(12) 0.1712(12) 0.47(3) Uani 1 1 d . U . J 3
O237 O 0.7258(8) 0.1203(7) -0.1099(9) 0.306(16) Uani 1 1 d . U . K 3
O238 O 1.0387(12) 0.1821(8) 0.0274(12) 0.181(18) Uani 0.5 1 d . U P L 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N19 Pd1 N1 94.8(5) . . ?
N19 Pd1 N2 177.9(8) . . ?
N1 Pd1 N2 84.1(4) . . ?
N19 Pd1 N20 85.2(5) . . ?
N1 Pd1 N20 177.9(9) . . ?
N2 Pd1 N20 95.9(5) . . ?
N4 Pd2 N5 178.9(6) . . ?
N4 Pd2 N3 84.6(4) . . ?
N5 Pd2 N3 96.5(5) . . ?
N4 Pd2 N6 96.7(5) . . ?
N5 Pd2 N6 82.2(5) . . ?
N3 Pd2 N6 173.9(9) . . ?
N9 Pd3 N7 95.6(6) . . ?
N9 Pd3 N10 84.2(5) . . ?
N7 Pd3 N10 174.9(10) . . ?
N9 Pd3 N8 177.2(10) . . ?
N7 Pd3 N8 85.1(5) . . ?
N10 Pd3 N8 94.8(6) . . ?
N14 Pd4 N12 97.5(5) . . ?
N14 Pd4 N13 83.4(4) . . ?
N12 Pd4 N13 176.2(8) . . ?
N14 Pd4 N11 178.7(5) . . ?
N12 Pd4 N11 83.8(4) . . ?
N13 Pd4 N11 95.4(5) . . ?
N17 Pd5 N15 96.1(5) . . ?
N17 Pd5 N16 178.8(6) . . ?
N15 Pd5 N16 85.0(5) . . ?
N17 Pd5 N18 83.0(5) . . ?
N15 Pd5 N18 179.1(6) . . ?
N16 Pd5 N18 95.9(5) . . ?
C15 C1 C9 104.3(9) . . ?
C15 C1 C3 103.6(10) . . ?
C9 C1 C3 102.4(9) . . ?
C15 C1 H1 115.0 . . ?
C9 C1 H1 115.0 . . ?
C3 C1 H1 115.0 . . ?
C8 C2 C20 104.6(9) . . ?
C8 C2 C14 103.4(9) . . ?
C20 C2 C14 104.7(9) . . ?
C8 C2 H2 114.3 . . ?
C20 C2 H2 114.3 . . ?
C14 C2 H2 114.3 . . ?
C8 C3 C4 121.0(5) . . ?
C8 C3 C1 116.1(9) . . ?
C4 C3 C1 122.8(9) . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 H3 121.5 . . ?
C3 C4 H3 121.5 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 N1 117.6(8) . . ?
C4 C5 N1 120.7(9) . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 N2 117.5(8) . . ?
C7 C6 N2 121.2(8) . . ?
C8 C7 C6 117.5(5) . . ?
C8 C7 H4 121.3 . . ?
C6 C7 H4 121.3 . . ?
C3 C8 C7 121.4(5) . . ?
C3 C8 C2 113.0(9) . . ?
C7 C8 C2 125.4(9) . . ?
C5 N1 Pd1 109.9(8) . . ?
C5 N1 H5 109.7 . . ?
Pd1 N1 H5 109.7 . . ?
C5 N1 H6 109.7 . . ?
Pd1 N1 H6 109.7 . . ?
H5 N1 H6 108.2 . . ?
C6 N2 Pd1 110.2(8) . . ?
C6 N2 H7 109.6 . . ?
Pd1 N2 H7 109.6 . . ?
C6 N2 H8 109.6 . . ?
Pd1 N2 H8 109.6 . . ?
H7 N2 H8 108.1 . . ?
C14 C9 C10 121.0(5) . . ?
C14 C9 C1 115.3(9) . . ?
C10 C9 C1 122.9(9) . . ?
C11 C10 C9 117.7(5) . . ?
C11 C10 H9 121.1 . . ?
C9 C10 H9 121.1 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 N3 117.4(8) . . ?
C10 C11 N3 121.7(8) . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 N4 118.0(8) . . ?
C13 C12 N4 120.8(8) . . ?
C14 C13 C12 117.9(5) . . ?
C14 C13 H10 121.1 . . ?
C12 C13 H10 121.1 . . ?
C9 C14 C13 121.2(5) . . ?
C9 C14 C2 113.8(9) . . ?
C13 C14 C2 125.0(9) . . ?
C11 N3 Pd2 109.7(8) . . ?
C11 N3 H11 109.7 . . ?
Pd2 N3 H11 109.7 . . ?
C11 N3 H12 109.7 . . ?
Pd2 N3 H12 109.7 . . ?
H11 N3 H12 108.2 . . ?
C12 N4 Pd2 109.7(8) . . ?
C12 N4 H13 109.7 . . ?
Pd2 N4 H13 109.7 . . ?
C12 N4 H14 109.7 . . ?
Pd2 N4 H14 109.7 . . ?
H13 N4 H14 108.2 . . ?
C20 C15 C16 121.4(5) . . ?
C20 C15 C1 114.5(10) . . ?
C16 C15 C1 124.0(9) . . ?
C17 C16 C15 117.3(5) . . ?
C17 C16 H15 121.3 . . ?
C15 C16 H15 121.3 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H16 119.3 . . ?
C16 C17 H16 119.3 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H17 119.5 . . ?
C19 C18 H17 119.5 . . ?
C20 C19 C18 117.3(5) . . ?
C20 C19 H18 121.3 . . ?
C18 C19 H18 121.3 . . ?
C15 C20 C19 121.4(5) . . ?
C15 C20 C2 115.0(9) . . ?
C19 C20 C2 123.6(9) . . ?
C29 C21 C23 102.5(9) . . ?
C29 C21 C35 104.8(10) . . ?
C23 C21 C35 103.0(10) . . ?
C29 C21 H19 115.0 . . ?
C23 C21 H19 115.0 . . ?
C35 C21 H19 115.0 . . ?
C40 C22 C28 104.3(10) . . ?
C40 C22 C34 105.0(10) . . ?
C28 C22 C34 104.4(10) . . ?
C40 C22 H20 114.0 . . ?
C28 C22 H20 114.0 . . ?
C34 C22 H20 114.0 . . ?
C28 C23 C24 121.6(9) . . ?
C28 C23 C21 116.4(10) . . ?
C24 C23 C21 121.9(11) . . ?
C25 C24 C23 114.1(10) . . ?
C25 C24 H21 123.0 . . ?
C23 C24 H21 123.0 . . ?
C26 C25 C24 123.1(10) . . ?
C26 C25 N5 116.9(11) . . ?
C24 C25 N5 118.7(11) . . ?
C25 C26 C27 122.4(10) . . ?
C25 C26 N6 116.8(11) . . ?
C27 C26 N6 120.1(11) . . ?
C26 C27 C28 115.0(10) . . ?
C26 C27 H22 122.5 . . ?
C28 C27 H22 122.5 . . ?
C23 C28 C27 123.4(9) . . ?
C23 C28 C22 112.4(10) . . ?
C27 C28 C22 124.2(11) . . ?
C25 N5 Pd2 110.5(9) . . ?
C25 N5 H23 109.5 . . ?
Pd2 N5 H23 109.5 . . ?
C25 N5 H24 109.5 . . ?
Pd2 N5 H24 109.5 . . ?
H23 N5 H24 108.1 . . ?
C26 N6 Pd2 111.3(9) . . ?
C26 N6 H25 109.4 . . ?
Pd2 N6 H25 109.4 . . ?
C26 N6 H26 109.4 . . ?
Pd2 N6 H26 109.4 . . ?
H25 N6 H26 108.0 . . ?
C34 C29 C30 121.6(9) . . ?
C34 C29 C21 114.8(10) . . ?
C30 C29 C21 123.5(11) . . ?
C29 C30 C31 116.4(10) . . ?
C29 C30 H27 121.8 . . ?
C31 C30 H27 121.8 . . ?
C32 C31 C30 121.4(10) . . ?
C32 C31 N7 116.9(10) . . ?
C30 C31 N7 121.5(11) . . ?
C31 C32 C33 121.8(10) . . ?
C31 C32 N8 118.0(10) . . ?
C33 C32 N8 120.1(11) . . ?
C32 C33 C34 116.8(10) . . ?
C32 C33 H28 121.6 . . ?
C34 C33 H28 121.6 . . ?
C29 C34 C33 121.9(9) . . ?
C29 C34 C22 114.0(10) . . ?
C33 C34 C22 124.1(11) . . ?
C31 N7 Pd3 110.0(9) . . ?
C31 N7 H29 109.7 . . ?
Pd3 N7 H29 109.7 . . ?
C31 N7 H30 109.7 . . ?
Pd3 N7 H30 109.7 . . ?
H29 N7 H30 108.2 . . ?
C32 N8 Pd3 108.3(9) . . ?
C32 N8 H31 110.0 . . ?
Pd3 N8 H31 110.0 . . ?
C32 N8 H32 110.0 . . ?
Pd3 N8 H32 110.0 . . ?
H31 N8 H32 108.4 . . ?
C40 C35 C36 122.2(10) . . ?
C40 C35 C21 114.8(10) . . ?
C36 C35 C21 122.8(11) . . ?
C37 C36 C35 115.2(11) . . ?
C37 C36 H33 122.4 . . ?
C35 C36 H33 122.4 . . ?
C38 C37 C36 122.4(12) . . ?
C38 C37 H34 118.8 . . ?
C36 C37 H34 118.8 . . ?
C37 C38 C39 121.5(12) . . ?
C37 C38 H35 119.2 . . ?
C39 C38 H35 119.2 . . ?
C40 C39 C38 114.8(10) . . ?
C40 C39 H36 122.6 . . ?
C38 C39 H36 122.6 . . ?
C35 C40 C39 122.8(10) . . ?
C35 C40 C22 114.6(10) . . ?
C39 C40 C22 122.6(11) . . ?
C55 C41 C43 104.4(10) . . ?
C55 C41 C49 103.6(10) . . ?
C43 C41 C49 102.1(9) . . ?
C55 C41 H37 115.0 . . ?
C43 C41 H37 115.0 . . ?
C49 C41 H37 115.0 . . ?
C54 C42 C60 105.3(10) . . ?
C54 C42 C48 102.8(9) . . ?
C60 C42 C48 104.1(10) . . ?
C54 C42 H38 114.4 . . ?
C60 C42 H38 114.4 . . ?
C48 C42 H38 114.4 . . ?
C48 C43 C44 121.6(9) . . ?
C48 C43 C41 116.7(10) . . ?
C44 C43 C41 121.7(11) . . ?
C45 C44 C43 114.5(10) . . ?
C45 C44 H39 122.7 . . ?
C43 C44 H39 122.7 . . ?
C46 C45 C44 122.9(10) . . ?
C46 C45 N9 117.6(10) . . ?
C44 C45 N9 119.4(11) . . ?
C45 C46 C47 122.3(10) . . ?
C45 C46 N10 116.7(11) . . ?
C47 C46 N10 120.1(11) . . ?
C48 C47 C46 115.3(10) . . ?
C48 C47 H40 122.4 . . ?
C46 C47 H40 122.4 . . ?
C43 C48 C47 123.0(9) . . ?
C43 C48 C42 112.4(10) . . ?
C47 C48 C42 124.5(11) . . ?
C45 N9 Pd3 109.8(9) . . ?
C45 N9 H41 109.7 . . ?
Pd3 N9 H41 109.7 . . ?
C45 N9 H42 109.7 . . ?
Pd3 N9 H42 109.7 . . ?
H41 N9 H42 108.2 . . ?
C46 N10 Pd3 111.1(9) . . ?
C46 N10 H43 109.4 . . ?
Pd3 N10 H43 109.4 . . ?
C46 N10 H44 109.4 . . ?
Pd3 N10 H44 109.4 . . ?
H43 N10 H44 108.0 . . ?
C54 C49 C50 122.6(9) . . ?
C54 C49 C41 115.1(10) . . ?
C50 C49 C41 122.0(10) . . ?
C49 C50 C51 115.8(10) . . ?
C49 C50 H45 122.1 . . ?
C51 C50 H45 122.1 . . ?
C52 C51 C50 121.1(10) . . ?
C52 C51 N11 118.1(10) . . ?
C50 C51 N11 120.6(11) . . ?
C51 C52 C53 122.4(10) . . ?
C51 C52 N12 118.0(10) . . ?
C53 C52 N12 119.6(10) . . ?
C54 C53 C52 116.6(10) . . ?
C54 C53 H46 121.7 . . ?
C52 C53 H46 121.7 . . ?
C49 C54 C53 121.3(9) . . ?
C49 C54 C42 114.2(10) . . ?
C53 C54 C42 124.4(11) . . ?
C51 N11 Pd4 109.4(8) . . ?
C51 N11 H47 109.8 . . ?
Pd4 N11 H47 109.8 . . ?
C51 N11 H48 109.8 . . ?
Pd4 N11 H48 109.8 . . ?
H47 N11 H48 108.2 . . ?
C52 N12 Pd4 110.3(9) . . ?
C52 N12 H49 109.6 . . ?
Pd4 N12 H49 109.6 . . ?
C52 N12 H50 109.6 . . ?
Pd4 N12 H50 109.6 . . ?
H49 N12 H50 108.1 . . ?
C60 C55 C56 124.0(10) . . ?
C60 C55 C41 114.2(10) . . ?
C56 C55 C41 121.8(11) . . ?
C57 C56 C55 114.6(11) . . ?
C57 C56 H51 122.7 . . ?
C55 C56 H51 122.7 . . ?
C58 C57 C56 121.6(12) . . ?
C58 C57 H52 119.2 . . ?
C56 C57 H52 119.2 . . ?
C57 C58 C59 122.5(12) . . ?
C57 C58 H53 118.7 . . ?
C59 C58 H53 118.7 . . ?
C60 C59 C58 114.5(11) . . ?
C60 C59 H54 122.8 . . ?
C58 C59 H54 122.8 . . ?
C55 C60 C59 121.5(10) . . ?
C55 C60 C42 115.6(10) . . ?
C59 C60 C42 122.8(11) . . ?
C75 C61 C69 103.6(10) . . ?
C75 C61 C63 105.3(10) . . ?
C69 C61 C63 102.3(9) . . ?
C75 C61 H55 114.7 . . ?
C69 C61 H55 114.7 . . ?
C63 C61 H55 114.7 . . ?
C74 C62 C80 104.2(9) . . ?
C74 C62 C68 104.7(9) . . ?
C80 C62 C68 104.8(9) . . ?
C74 C62 H56 114.0 . . ?
C80 C62 H56 114.0 . . ?
C68 C62 H56 114.0 . . ?
C68 C63 C64 121.9(9) . . ?
C68 C63 C61 114.9(10) . . ?
C64 C63 C61 123.0(10) . . ?
C65 C64 C63 115.4(10) . . ?
C65 C64 H57 122.3 . . ?
C63 C64 H57 122.3 . . ?
C66 C65 C64 122.0(10) . . ?
C66 C65 N13 117.9(10) . . ?
C64 C65 N13 119.9(10) . . ?
C65 C66 C67 122.5(10) . . ?
C65 C66 N14 117.6(10) . . ?
C67 C66 N14 119.7(11) . . ?
C68 C67 C66 116.1(10) . . ?
C68 C67 H58 121.9 . . ?
C66 C67 H58 121.9 . . ?
C63 C68 C67 122.0(9) . . ?
C63 C68 C62 113.6(10) . . ?
C67 C68 C62 124.5(10) . . ?
C65 N13 Pd4 108.7(8) . . ?
C65 N13 H59 109.9 . . ?
Pd4 N13 H59 109.9 . . ?
C65 N13 H60 109.9 . . ?
Pd4 N13 H60 109.9 . . ?
H59 N13 H60 108.3 . . ?
C66 N14 Pd4 111.5(9) . . ?
C66 N14 H61 109.3 . . ?
Pd4 N14 H61 109.3 . . ?
C66 N14 H62 109.3 . . ?
Pd4 N14 H62 109.3 . . ?
H61 N14 H62 108.0 . . ?
C74 C69 C70 122.0(9) . . ?
C74 C69 C61 115.5(10) . . ?
C70 C69 C61 122.5(11) . . ?
C71 C70 C69 116.4(10) . . ?
C71 C70 H63 121.8 . . ?
C69 C70 H63 121.8 . . ?
C72 C71 C70 121.5(10) . . ?
C72 C71 N15 117.7(10) . . ?
C70 C71 N15 120.7(11) . . ?
C71 C72 C73 121.6(10) . . ?
C71 C72 N16 117.5(10) . . ?
C73 C72 N16 120.6(11) . . ?
C74 C73 C72 116.9(10) . . ?
C74 C73 H64 121.5 . . ?
C72 C73 H64 121.5 . . ?
C69 C74 C73 121.5(9) . . ?
C69 C74 C62 113.2(10) . . ?
C73 C74 C62 125.3(11) . . ?
C71 N15 Pd5 110.0(9) . . ?
C71 N15 H65 109.7 . . ?
Pd5 N15 H65 109.7 . . ?
C71 N15 H66 109.7 . . ?
Pd5 N15 H66 109.7 . . ?
H65 N15 H66 108.2 . . ?
C72 N16 Pd5 109.3(9) . . ?
C72 N16 H67 109.8 . . ?
Pd5 N16 H67 109.8 . . ?
C72 N16 H68 109.8 . . ?
Pd5 N16 H68 109.8 . . ?
H67 N16 H68 108.3 . . ?
C80 C75 C76 123.3(10) . . ?
C80 C75 C61 114.6(10) . . ?
C76 C75 C61 122.1(11) . . ?
C77 C76 C75 114.4(11) . . ?
C77 C76 H69 122.8 . . ?
C75 C76 H69 122.8 . . ?
C78 C77 C76 122.5(12) . . ?
C78 C77 H70 118.8 . . ?
C76 C77 H70 118.8 . . ?
C77 C78 C79 122.7(12) . . ?
C77 C78 H71 118.6 . . ?
C79 C78 H71 118.6 . . ?
C80 C79 C78 114.0(10) . . ?
C80 C79 H72 123.0 . . ?
C78 C79 H72 123.0 . . ?
C75 C80 C79 122.8(9) . . ?
C75 C80 C62 114.6(10) . . ?
C79 C80 C62 122.6(11) . . ?
C89 C81 C95 103.2(10) . . ?
C89 C81 C83 103.0(9) . . ?
C95 C81 C83 103.8(10) . . ?
C89 C81 H73 115.1 . . ?
C95 C81 H73 115.1 . . ?
C83 C81 H73 115.1 . . ?
C88 C82 C100 105.1(10) . . ?
C88 C82 C94 103.5(9) . . ?
C100 C82 C94 103.7(10) . . ?
C88 C82 H74 114.4 . . ?
C100 C82 H74 114.4 . . ?
C94 C82 H74 114.4 . . ?
C88 C83 C84 121.4(9) . . ?
C88 C83 C81 116.2(10) . . ?
C84 C83 C81 122.2(11) . . ?
C85 C84 C83 115.2(10) . . ?
C85 C84 H75 122.4 . . ?
C83 C84 H75 122.4 . . ?
C86 C85 C84 122.3(10) . . ?
C86 C85 N17 117.0(10) . . ?
C84 C85 N17 120.2(11) . . ?
C85 C86 C87 122.3(10) . . ?
C85 C86 N18 116.3(10) . . ?
C87 C86 N18 121.1(11) . . ?
C86 C87 C88 116.1(10) . . ?
C86 C87 H76 121.9 . . ?
C88 C87 H76 121.9 . . ?
C83 C88 C87 122.4(9) . . ?
C83 C88 C82 113.0(10) . . ?
C87 C88 C82 124.6(11) . . ?
C85 N17 Pd5 112.2(9) . . ?
C85 N17 H77 109.2 . . ?
Pd5 N17 H77 109.2 . . ?
C85 N17 H78 109.2 . . ?
Pd5 N17 H78 109.2 . . ?
H77 N17 H78 107.9 . . ?
C86 N18 Pd5 111.3(9) . . ?
C86 N18 H79 109.4 . . ?
Pd5 N18 H79 109.4 . . ?
C86 N18 H80 109.4 . . ?
Pd5 N18 H80 109.4 . . ?
H79 N18 H80 108.0 . . ?
C94 C89 C90 121.6(9) . . ?
C94 C89 C81 115.9(10) . . ?
C90 C89 C81 122.3(10) . . ?
C89 C90 C91 116.0(10) . . ?
C89 C90 H81 122.0 . . ?
C91 C90 H81 122.0 . . ?
C92 C91 C90 121.9(10) . . ?
C92 C91 N19 117.5(10) . . ?
C90 C91 N19 120.5(11) . . ?
C91 C92 C93 121.1(10) . . ?
C91 C92 N20 118.6(10) . . ?
C93 C92 N20 120.2(11) . . ?
C94 C93 C92 117.1(10) . . ?
C94 C93 H82 121.4 . . ?
C92 C93 H82 121.4 . . ?
C89 C94 C93 121.9(9) . . ?
C89 C94 C82 113.5(10) . . ?
C93 C94 C82 124.6(11) . . ?
C91 N19 Pd1 110.4(8) . . ?
C91 N19 H83 109.6 . . ?
Pd1 N19 H83 109.6 . . ?
C91 N19 H84 109.6 . . ?
Pd1 N19 H84 109.6 . . ?
H83 N19 H84 108.1 . . ?
C92 N20 Pd1 108.1(8) . . ?
C92 N20 H85 110.1 . . ?
Pd1 N20 H85 110.1 . . ?
C92 N20 H86 110.1 . . ?
Pd1 N20 H86 110.1 . . ?
H85 N20 H86 108.4 . . ?
C100 C95 C96 124.3(10) . . ?
C100 C95 C81 114.1(10) . . ?
C96 C95 C81 121.6(11) . . ?
C97 C96 C95 114.5(11) . . ?
C97 C96 H87 122.8 . . ?
C95 C96 H87 122.8 . . ?
C98 C97 C96 121.8(12) . . ?
C98 C97 H88 119.1 . . ?
C96 C97 H88 119.1 . . ?
C97 C98 C99 123.3(12) . . ?
C97 C98 H89 118.3 . . ?
C99 C98 H89 118.3 . . ?
C100 C99 C98 114.6(11) . . ?
C100 C99 H90 122.7 . . ?
C98 C99 H90 122.7 . . ?
C95 C100 C99 121.4(10) . . ?
C95 C100 C82 115.8(10) . . ?
C99 C100 C82 122.6(11) . . ?
N22 Pd6 N40 96.1(5) . . ?
N22 Pd6 N39 178.4(6) . . ?
N40 Pd6 N39 85.5(4) . . ?
N22 Pd6 N21 82.9(4) . . ?
N40 Pd6 N21 178.5(7) . . ?
N39 Pd6 N21 95.5(5) . . ?
N23 Pd7 N25 94.6(5) . . ?
N23 Pd7 N26 178.8(7) . . ?
N25 Pd7 N26 84.4(5) . . ?
N23 Pd7 N24 85.3(5) . . ?
N25 Pd7 N24 178.6(8) . . ?
N26 Pd7 N24 95.7(5) . . ?
N27 Pd8 N29 95.8(6) . . ?
N27 Pd8 N28 84.9(5) . . ?
N29 Pd8 N28 176.4(10) . . ?
N27 Pd8 N30 176.3(10) . . ?
N29 Pd8 N30 82.9(5) . . ?
N28 Pd8 N30 96.2(6) . . ?
N31 Pd9 N33 97.3(6) . . ?
N31 Pd9 N32 85.0(5) . . ?
N33 Pd9 N32 175.9(8) . . ?
N31 Pd9 N34 177.5(10) . . ?
N33 Pd9 N34 82.4(5) . . ?
N32 Pd9 N34 95.1(5) . . ?
N35 Pd10 N38 178.5(8) . . ?
N35 Pd10 N37 95.4(5) . . ?
N38 Pd10 N37 83.4(5) . . ?
N35 Pd10 N36 85.6(5) . . ?
N38 Pd10 N36 95.5(5) . . ?
N37 Pd10 N36 178.7(7) . . ?
C115 C101 C109 104.2(10) . . ?
C115 C101 C103 103.3(10) . . ?
C109 C101 C103 102.4(9) . . ?
C115 C101 H91 115.1 . . ?
C109 C101 H91 115.1 . . ?
C103 C101 H91 115.1 . . ?
C114 C102 C108 103.4(9) . . ?
C114 C102 C120 104.9(10) . . ?
C108 C102 C120 104.3(9) . . ?
C114 C102 H92 114.3 . . ?
C108 C102 H92 114.3 . . ?
C120 C102 H92 114.3 . . ?
C108 C103 C104 121.4(9) . . ?
C108 C103 C101 116.6(10) . . ?
C104 C103 C101 122.0(10) . . ?
C105 C104 C103 115.0(10) . . ?
C105 C104 H93 122.5 . . ?
C103 C104 H93 122.5 . . ?
C106 C105 C104 122.9(10) . . ?
C106 C105 N21 118.0(10) . . ?
C104 C105 N21 119.2(10) . . ?
C105 C106 C107 122.1(10) . . ?
C105 C106 N22 116.8(10) . . ?
C107 C106 N22 120.7(11) . . ?
C108 C107 C106 115.8(10) . . ?
C108 C107 H94 122.1 . . ?
C106 C107 H94 122.1 . . ?
C103 C108 C107 122.7(9) . . ?
C103 C108 C102 112.6(9) . . ?
C107 C108 C102 124.6(10) . . ?
C105 N21 Pd6 109.0(8) . . ?
C105 N21 H95 109.9 . . ?
Pd6 N21 H95 109.9 . . ?
C105 N21 H96 109.9 . . ?
Pd6 N21 H96 109.9 . . ?
H95 N21 H96 108.3 . . ?
C106 N22 Pd6 112.7(9) . . ?
C106 N22 H97 109.1 . . ?
Pd6 N22 H97 109.1 . . ?
C106 N22 H98 109.1 . . ?
Pd6 N22 H98 109.1 . . ?
H97 N22 H98 107.8 . . ?
C114 C109 C110 121.7(9) . . ?
C114 C109 C101 114.8(10) . . ?
C110 C109 C101 122.8(11) . . ?
C111 C110 C109 116.3(10) . . ?
C111 C110 H99 121.8 . . ?
C109 C110 H99 121.8 . . ?
C112 C111 C110 121.1(10) . . ?
C112 C111 N23 117.2(10) . . ?
C110 C111 N23 121.6(11) . . ?
C111 C112 C113 122.2(10) . . ?
C111 C112 N24 118.1(10) . . ?
C113 C112 N24 119.6(11) . . ?
C114 C113 C112 116.6(10) . . ?
C114 C113 H100 121.7 . . ?
C112 C113 H100 121.7 . . ?
C109 C114 C113 121.7(9) . . ?
C109 C114 C102 114.4(10) . . ?
C113 C114 C102 123.9(11) . . ?
C111 N23 Pd7 110.7(9) . . ?
C111 N23 H101 109.5 . . ?
Pd7 N23 H101 109.5 . . ?
C111 N23 H102 109.5 . . ?
Pd7 N23 H102 109.5 . . ?
H101 N23 H102 108.1 . . ?
C112 N24 Pd7 108.3(8) . . ?
C112 N24 H103 110.0 . . ?
Pd7 N24 H103 110.0 . . ?
C112 N24 H104 110.0 . . ?
Pd7 N24 H104 110.0 . . ?
H103 N24 H104 108.4 . . ?
C120 C115 C116 123.7(10) . . ?
C120 C115 C101 114.7(10) . . ?
C116 C115 C101 121.6(11) . . ?
C117 C116 C115 114.3(11) . . ?
C117 C116 H105 122.8 . . ?
C115 C116 H105 122.8 . . ?
C118 C117 C116 122.2(12) . . ?
C118 C117 H106 118.9 . . ?
C116 C117 H106 118.9 . . ?
C117 C118 C119 123.0(12) . . ?
C117 C118 H107 118.5 . . ?
C119 C118 H107 118.5 . . ?
C120 C119 C118 114.0(11) . . ?
C120 C119 H108 123.0 . . ?
C118 C119 H108 123.0 . . ?
C115 C120 C119 122.4(10) . . ?
C115 C120 C102 115.1(10) . . ?
C119 C120 C102 122.5(11) . . ?
C129 C121 C135 103.2(10) . . ?
C129 C121 C123 103.2(9) . . ?
C135 C121 C123 103.6(10) . . ?
C129 C121 H109 115.1 . . ?
C135 C121 H109 115.1 . . ?
C123 C121 H109 115.1 . . ?
C134 C122 C128 104.6(10) . . ?
C134 C122 C140 103.5(10) . . ?
C128 C122 C140 104.4(10) . . ?
C134 C122 H110 114.4 . . ?
C128 C122 H110 114.4 . . ?
C140 C122 H110 114.4 . . ?
C128 C123 C124 121.2(9) . . ?
C128 C123 C121 115.9(10) . . ?
C124 C123 C121 122.9(11) . . ?
C125 C124 C123 116.0(10) . . ?
C125 C124 H111 122.0 . . ?
C123 C124 H111 122.0 . . ?
C126 C125 C124 121.9(10) . . ?
C126 C125 N25 117.1(10) . . ?
C124 C125 N25 120.7(11) . . ?
C125 C126 C127 121.5(10) . . ?
C125 C126 N26 116.6(10) . . ?
C127 C126 N26 121.5(11) . . ?
C126 C127 C128 116.9(10) . . ?
C126 C127 H112 121.6 . . ?
C128 C127 H112 121.6 . . ?
C123 C128 C127 121.9(9) . . ?
C123 C128 C122 113.2(10) . . ?
C127 C128 C122 124.8(11) . . ?
C125 N25 Pd7 110.0(8) . . ?
C125 N25 H113 109.7 . . ?
Pd7 N25 H113 109.7 . . ?
C125 N25 H114 109.7 . . ?
Pd7 N25 H114 109.7 . . ?
H113 N25 H114 108.2 . . ?
C126 N26 Pd7 111.0(9) . . ?
C126 N26 H115 109.4 . . ?
Pd7 N26 H115 109.4 . . ?
C126 N26 H116 109.4 . . ?
Pd7 N26 H116 109.4 . . ?
H115 N26 H116 108.0 . . ?
C134 C129 C130 121.8(9) . . ?
C134 C129 C121 115.3(10) . . ?
C130 C129 C121 122.9(11) . . ?
C129 C130 C131 116.1(10) . . ?
C129 C130 H117 121.9 . . ?
C131 C130 H117 121.9 . . ?
C132 C131 C130 121.8(10) . . ?
C132 C131 N27 117.3(10) . . ?
C130 C131 N27 120.9(11) . . ?
C131 C132 C133 121.4(10) . . ?
C131 C132 N28 118.4(11) . . ?
C133 C132 N28 119.9(11) . . ?
C134 C133 C132 116.8(10) . . ?
C134 C133 H118 121.6 . . ?
C132 C133 H118 121.6 . . ?
C129 C134 C133 121.9(9) . . ?
C129 C134 C122 114.1(10) . . ?
C133 C134 C122 124.0(11) . . ?
C131 N27 Pd8 110.1(9) . . ?
C131 N27 H119 109.6 . . ?
Pd8 N27 H119 109.6 . . ?
C131 N27 H120 109.6 . . ?
Pd8 N27 H120 109.6 . . ?
H119 N27 H120 108.2 . . ?
C132 N28 Pd8 108.1(9) . . ?
C132 N28 H121 110.1 . . ?
Pd8 N28 H121 110.1 . . ?
C132 N28 H122 110.1 . . ?
Pd8 N28 H122 110.1 . . ?
H121 N28 H122 108.4 . . ?
C140 C135 C136 123.3(10) . . ?
C140 C135 C121 115.0(10) . . ?
C136 C135 C121 121.7(11) . . ?
C137 C136 C135 113.9(11) . . ?
C137 C136 H123 123.0 . . ?
C135 C136 H123 123.0 . . ?
C138 C137 C136 123.1(12) . . ?
C138 C137 H124 118.4 . . ?
C136 C137 H124 118.4 . . ?
C137 C138 C139 122.7(12) . . ?
C137 C138 H125 118.7 . . ?
C139 C138 H125 118.7 . . ?
C140 C139 C138 113.7(11) . . ?
C140 C139 H126 123.1 . . ?
C138 C139 H126 123.1 . . ?
C135 C140 C139 123.1(10) . . ?
C135 C140 C122 114.8(10) . . ?
C139 C140 C122 121.8(11) . . ?
C155 C141 C149 104.2(10) . . ?
C155 C141 C143 103.4(10) . . ?
C149 C141 C143 103.0(9) . . ?
C155 C141 H127 114.9 . . ?
C149 C141 H127 114.9 . . ?
C143 C141 H127 114.9 . . ?
C148 C142 C154 104.3(10) . . ?
C148 C142 C160 103.6(10) . . ?
C154 C142 C160 104.7(10) . . ?
C148 C142 H128 114.3 . . ?
C154 C142 H128 114.3 . . ?
C160 C142 H128 114.3 . . ?
C148 C143 C144 121.7(9) . . ?
C148 C143 C141 116.3(10) . . ?
C144 C143 C141 121.9(11) . . ?
C145 C144 C143 114.8(10) . . ?
C145 C144 H129 122.6 . . ?
C143 C144 H129 122.6 . . ?
C146 C145 C144 122.6(10) . . ?
C146 C145 N29 117.8(11) . . ?
C144 C145 N29 118.9(11) . . ?
C145 C146 C147 122.0(10) . . ?
C145 C146 N30 117.1(10) . . ?
C147 C146 N30 120.8(11) . . ?
C148 C147 C146 115.9(10) . . ?
C148 C147 H130 122.0 . . ?
C146 C147 H130 122.0 . . ?
C143 C148 C147 122.5(9) . . ?
C143 C148 C142 112.7(10) . . ?
C147 C148 C142 124.8(11) . . ?
C145 N29 Pd8 111.1(9) . . ?
C145 N29 H131 109.4 . . ?
Pd8 N29 H131 109.4 . . ?
C145 N29 H132 109.4 . . ?
Pd8 N29 H132 109.4 . . ?
H131 N29 H132 108.0 . . ?
C146 N30 Pd8 111.0(9) . . ?
C146 N30 H133 109.4 . . ?
Pd8 N30 H133 109.4 . . ?
C146 N30 H134 109.4 . . ?
Pd8 N30 H134 109.4 . . ?
H133 N30 H134 108.0 . . ?
C154 C149 C150 121.9(9) . . ?
C154 C149 C141 115.1(10) . . ?
C150 C149 C141 123.0(11) . . ?
C149 C150 C151 116.2(10) . . ?
C149 C150 H135 121.9 . . ?
C151 C150 H135 121.9 . . ?
C152 C151 C150 121.6(10) . . ?
C152 C151 N31 117.6(10) . . ?
C150 C151 N31 120.7(11) . . ?
C151 C152 C153 121.5(10) . . ?
C151 C152 N32 118.2(10) . . ?
C153 C152 N32 119.9(11) . . ?
C152 C153 C154 117.0(10) . . ?
C152 C153 H136 121.5 . . ?
C154 C153 H136 121.5 . . ?
C149 C154 C153 121.5(9) . . ?
C149 C154 C142 114.0(10) . . ?
C153 C154 C142 124.4(11) . . ?
C151 N31 Pd9 110.1(9) . . ?
C151 N31 H137 109.6 . . ?
Pd9 N31 H137 109.6 . . ?
C151 N31 H138 109.6 . . ?
Pd9 N31 H138 109.6 . . ?
H137 N31 H138 108.2 . . ?
C152 N32 Pd9 107.5(9) . . ?
C152 N32 H139 110.2 . . ?
Pd9 N32 H139 110.2 . . ?
C152 N32 H140 110.2 . . ?
Pd9 N32 H140 110.2 . . ?
H139 N32 H140 108.5 . . ?
C160 C155 C156 124.4(10) . . ?
C160 C155 C141 114.3(11) . . ?
C156 C155 C141 121.2(11) . . ?
C157 C156 C155 113.8(11) . . ?
C157 C156 H141 123.1 . . ?
C155 C156 H141 123.1 . . ?
C158 C157 C156 122.3(12) . . ?
C158 C157 H142 118.9 . . ?
C156 C157 H142 118.9 . . ?
C157 C158 C159 123.5(12) . . ?
C157 C158 H143 118.2 . . ?
C159 C158 H143 118.2 . . ?
C160 C159 C158 113.7(11) . . ?
C160 C159 H144 123.2 . . ?
C158 C159 H144 123.2 . . ?
C155 C160 C159 122.1(10) . . ?
C155 C160 C142 115.4(11) . . ?
C159 C160 C142 122.4(11) . . ?
C175 C161 C169 103.5(10) . . ?
C175 C161 C163 103.6(10) . . ?
C169 C161 C163 102.1(9) . . ?
C175 C161 H145 115.3 . . ?
C169 C161 H145 115.3 . . ?
C163 C161 H145 115.3 . . ?
C168 C162 C174 104.1(9) . . ?
C168 C162 C180 103.5(10) . . ?
C174 C162 C180 103.5(10) . . ?
C168 C162 H146 114.8 . . ?
C174 C162 H146 114.8 . . ?
C180 C162 H146 114.8 . . ?
C168 C163 C164 122.5(9) . . ?
C168 C163 C161 115.7(10) . . ?
C164 C163 C161 121.7(10) . . ?
C165 C164 C163 114.0(10) . . ?
C165 C164 H147 123.0 . . ?
C163 C164 H147 123.0 . . ?
C166 C165 C164 122.9(10) . . ?
C166 C165 N33 116.9(10) . . ?
C164 C165 N33 120.0(11) . . ?
C165 C166 C167 122.7(10) . . ?
C165 C166 N34 117.8(10) . . ?
C167 C166 N34 119.5(11) . . ?
C168 C167 C166 115.5(10) . . ?
C168 C167 H148 122.2 . . ?
C166 C167 H148 122.2 . . ?
C163 C168 C167 122.3(9) . . ?
C163 C168 C162 114.0(10) . . ?
C167 C168 C162 123.7(10) . . ?
C165 N33 Pd9 111.3(9) . . ?
C165 N33 H149 109.4 . . ?
Pd9 N33 H149 109.4 . . ?
C165 N33 H150 109.4 . . ?
Pd9 N33 H150 109.4 . . ?
H149 N33 H150 108.0 . . ?
C166 N34 Pd9 110.6(9) . . ?
C166 N34 H151 109.5 . . ?
Pd9 N34 H151 109.5 . . ?
C166 N34 H152 109.5 . . ?
Pd9 N34 H152 109.5 . . ?
H151 N34 H152 108.1 . . ?
C174 C169 C170 122.0(9) . . ?
C174 C169 C161 115.9(10) . . ?
C170 C169 C161 122.0(11) . . ?
C169 C170 C171 116.2(10) . . ?
C169 C170 H153 121.9 . . ?
C171 C170 H153 121.9 . . ?
C172 C171 C170 121.5(10) . . ?
C172 C171 N35 117.3(10) . . ?
C170 C171 N35 121.0(11) . . ?
C171 C172 C173 121.6(10) . . ?
C171 C172 N36 118.1(10) . . ?
C173 C172 N36 120.4(11) . . ?
C174 C173 C172 117.1(10) . . ?
C174 C173 H154 121.5 . . ?
C172 C173 H154 121.5 . . ?
C169 C174 C173 121.5(9) . . ?
C169 C174 C162 114.1(10) . . ?
C173 C174 C162 124.4(11) . . ?
C171 N35 Pd10 110.9(9) . . ?
C171 N35 H155 109.5 . . ?
Pd10 N35 H155 109.5 . . ?
C171 N35 H156 109.5 . . ?
Pd10 N35 H156 109.5 . . ?
H155 N35 H156 108.1 . . ?
C172 N36 Pd10 108.1(9) . . ?
C172 N36 H157 110.1 . . ?
Pd10 N36 H157 110.1 . . ?
C172 N36 H158 110.1 . . ?
Pd10 N36 H158 110.1 . . ?
H157 N36 H158 108.4 . . ?
C180 C175 C176 123.3(10) . . ?
C180 C175 C161 115.0(10) . . ?
C176 C175 C161 121.5(11) . . ?
C177 C176 C175 114.8(11) . . ?
C177 C176 H159 122.6 . . ?
C175 C176 H159 122.6 . . ?
C178 C177 C176 122.3(12) . . ?
C178 C177 H160 118.8 . . ?
C176 C177 H160 118.8 . . ?
C177 C178 C179 122.7(12) . . ?
C177 C178 H161 118.7 . . ?
C179 C178 H161 118.7 . . ?
C180 C179 C178 114.6(11) . . ?
C180 C179 H162 122.7 . . ?
C178 C179 H162 122.7 . . ?
C175 C180 C179 122.3(10) . . ?
C175 C180 C162 115.4(10) . . ?
C179 C180 C162 122.3(11) . . ?
C183 C181 C195 104.1(10) . . ?
C183 C181 C189 103.0(9) . . ?
C195 C181 C189 102.5(9) . . ?
C183 C181 H163 115.2 . . ?
C195 C181 H163 115.2 . . ?
C189 C181 H163 115.2 . . ?
C188 C182 C194 104.2(9) . . ?
C188 C182 C200 104.5(10) . . ?
C194 C182 C200 103.6(10) . . ?
C188 C182 H164 114.4 . . ?
C194 C182 H164 114.4 . . ?
C200 C182 H164 114.4 . . ?
C188 C183 C184 120.5(9) . . ?
C188 C183 C181 116.5(10) . . ?
C184 C183 C181 122.9(11) . . ?
C185 C184 C183 115.6(10) . . ?
C185 C184 H165 122.2 . . ?
C183 C184 H165 122.2 . . ?
C186 C185 C184 123.0(10) . . ?
C186 C185 N37 116.6(10) . . ?
C184 C185 N37 120.3(11) . . ?
C185 C186 C187 120.9(10) . . ?
C185 C186 N38 116.7(11) . . ?
C187 C186 N38 121.8(11) . . ?
C186 C187 C188 116.7(10) . . ?
C186 C187 H166 121.6 . . ?
C188 C187 H166 121.6 . . ?
C183 C188 C187 122.8(9) . . ?
C183 C188 C182 113.0(10) . . ?
C187 C188 C182 124.0(11) . . ?
C185 N37 Pd10 110.2(9) . . ?
C185 N37 H167 109.6 . . ?
Pd10 N37 H167 109.6 . . ?
C185 N37 H168 109.6 . . ?
Pd10 N37 H168 109.6 . . ?
H167 N37 H168 108.1 . . ?
C186 N38 Pd10 111.3(9) . . ?
C186 N38 H169 109.4 . . ?
Pd10 N38 H169 109.4 . . ?
C186 N38 H170 109.4 . . ?
Pd10 N38 H170 109.4 . . ?
H169 N38 H170 108.0 . . ?
C194 C189 C190 122.1(9) . . ?
C194 C189 C181 115.3(10) . . ?
C190 C189 C181 122.6(10) . . ?
C189 C190 C191 116.0(10) . . ?
C189 C190 H171 122.0 . . ?
C191 C190 H171 122.0 . . ?
C192 C191 C190 121.6(10) . . ?
C192 C191 N39 117.7(10) . . ?
C190 C191 N39 120.7(11) . . ?
C191 C192 C193 121.8(10) . . ?
C191 C192 N40 118.0(10) . . ?
C193 C192 N40 120.2(10) . . ?
C194 C193 C192 116.8(10) . . ?
C194 C193 H172 121.6 . . ?
C192 C193 H172 121.6 . . ?
C189 C194 C193 121.7(9) . . ?
C189 C194 C182 114.1(10) . . ?
C193 C194 C182 124.0(10) . . ?
C191 N39 Pd6 109.3(8) . . ?
C191 N39 H173 109.8 . . ?
Pd6 N39 H173 109.8 . . ?
C191 N39 H174 109.8 . . ?
Pd6 N39 H174 109.8 . . ?
H173 N39 H174 108.3 . . ?
C192 N40 Pd6 109.6(8) . . ?
C192 N40 H175 109.7 . . ?
Pd6 N40 H175 109.7 . . ?
C192 N40 H176 109.7 . . ?
Pd6 N40 H176 109.7 . . ?
H175 N40 H176 108.2 . . ?
C200 C195 C196 123.8(9) . . ?
C200 C195 C181 114.7(10) . . ?
C196 C195 C181 121.4(11) . . ?
C197 C196 C195 114.3(11) . . ?
C197 C196 H177 122.8 . . ?
C195 C196 H177 122.8 . . ?
C198 C197 C196 122.5(12) . . ?
C198 C197 H178 118.7 . . ?
C196 C197 H178 118.7 . . ?
C197 C198 C199 122.8(12) . . ?
C197 C198 H179 118.6 . . ?
C199 C198 H179 118.6 . . ?
C200 C199 C198 114.5(10) . . ?
C200 C199 H180 122.7 . . ?
C198 C199 H180 122.7 . . ?
C195 C200 C199 122.0(9) . . ?
C195 C200 C182 115.2(10) . . ?
C199 C200 C182 122.7(11) . . ?
C206 C201 C202 120.2(6) . . ?
C206 C201 C242 119.9(17) . . ?
C202 C201 C242 119.9(17) . . ?
C203 C202 C201 118.5(5) . . ?
C203 C202 O1B 128.5(16) . . ?
C201 C202 O1B 113.0(16) . . ?
C203 C202 O1A 128.5(16) . . ?
C201 C202 O1A 113.0(16) . . ?
C204 C203 C202 121.2(6) . . ?
C204 C203 H181 119.4 . . ?
C202 C203 H181 119.4 . . ?
C203 C204 C205 120.6(5) . . ?
C203 C204 C207 120.3(7) . . ?
C205 C204 C207 118.5(6) . . ?
O5 C205 C204 119.9(15) . . ?
O5 C205 C206 121.1(15) . . ?
C204 C205 C206 118.0(5) . . ?
C201 C206 C205 121.3(6) . . ?
C201 C206 H182 119.3 . . ?
C205 C206 H182 119.3 . . ?
C204 C207 C208 113.2(15) . . ?
C204 C207 H183 108.9 . . ?
C208 C207 H183 108.9 . . ?
C204 C207 H184 108.9 . . ?
C208 C207 H184 108.9 . . ?
H183 C207 H184 107.8 . . ?
C213 C208 C209 119.9(11) . . ?
C213 C208 C207 118.4(19) . . ?
C209 C208 C207 121.7(19) . . ?
C210 C209 C208 117.0(11) . . ?
C210 C209 O9B 120.7(19) . . ?
C208 C209 O9B 122.3(19) . . ?
C210 C209 O9A 120.7(19) . . ?
C208 C209 O9A 122.3(19) . . ?
C211 C210 C209 122.9(11) . . ?
C211 C210 H185 118.6 . . ?
C209 C210 H185 118.6 . . ?
C210 C211 C212 121.0(10) . . ?
C210 C211 C214 120.5(12) . . ?
C212 C211 C214 118.4(12) . . ?
O13 C212 C211 117.0(17) . . ?
O13 C212 C213 127.0(17) . . ?
C211 C212 C213 116.0(11) . . ?
C208 C213 C212 123.2(12) . . ?
C208 C213 H186 118.4 . . ?
C212 C213 H186 118.4 . . ?
C211 C214 C215 116(2) . . ?
C211 C214 H187 108.3 . . ?
C215 C214 H187 108.3 . . ?
C211 C214 H188 108.3 . . ?
C215 C214 H188 108.3 . . ?
H187 C214 H188 107.4 . . ?
C220 C215 C216 118.7(12) . . ?
C220 C215 C214 118.5(19) . . ?
C216 C215 C214 122.3(19) . . ?
O17 C216 C217 126(2) . . ?
O17 C216 C215 115(2) . . ?
C217 C216 C215 118.1(12) . . ?
C218 C217 C216 122.6(12) . . ?
C218 C217 H189 118.7 . . ?
C216 C217 H189 118.7 . . ?
C217 C218 C219 120.8(11) . . ?
C217 C218 C221 120.4(12) . . ?
C219 C218 C221 118.9(12) . . ?
C218 C219 C220 115.9(11) . . ?
C218 C219 O21B 125(2) . . ?
C220 C219 O21B 119(2) . . ?
C218 C219 O21A 125(2) . . ?
C220 C219 O21A 119(2) . . ?
C215 C220 C219 123.3(12) . . ?
C215 C220 H190 118.3 . . ?
C219 C220 H190 118.3 . . ?
C218 C221 C222 103.5(19) . . ?
C218 C221 H191 111.1 . . ?
C222 C221 H191 111.1 . . ?
C218 C221 H192 111.1 . . ?
C222 C221 H192 111.1 . . ?
H191 C221 H192 109.0 . . ?
C227 C222 C223 118.5(12) . . ?
C227 C222 C221 119(2) . . ?
C223 C222 C221 123(2) . . ?
O25 C223 C224 128(2) . . ?
O25 C223 C222 114(2) . . ?
C224 C223 C222 118.1(12) . . ?
C225 C224 C223 122.7(12) . . ?
C225 C224 H193 118.7 . . ?
C223 C224 H193 118.7 . . ?
C224 C225 C226 119.9(11) . . ?
C224 C225 C228 120.2(12) . . ?
C226 C225 C228 118.8(12) . . ?
C225 C226 C227 115.7(11) . . ?
C225 C226 O29B 112(2) . . ?
C227 C226 O29B 129(2) . . ?
C225 C226 O29A 112(2) . . ?
C227 C226 O29A 129(2) . . ?
C222 C227 C226 123.6(12) . . ?
C222 C227 H194 118.2 . . ?
C226 C227 H194 118.2 . . ?
C225 C228 C229 110.4(15) . . ?
C225 C228 H195 109.6 . . ?
C229 C228 H195 109.6 . . ?
C225 C228 H196 109.6 . . ?
C229 C228 H196 109.6 . . ?
H195 C228 H196 108.1 . . ?
C234 C229 C230 119.2(12) . . ?
C234 C229 C228 119(2) . . ?
C230 C229 C228 122(2) . . ?
O33 C230 C231 131(2) . . ?
O33 C230 C229 112(2) . . ?
C231 C230 C229 117.4(12) . . ?
C232 C231 C230 122.8(12) . . ?
C232 C231 H197 118.6 . . ?
C230 C231 H197 118.6 . . ?
C231 C232 C233 121.1(11) . . ?
C231 C232 C235 120.5(12) . . ?
C233 C232 C235 118.4(12) . . ?
O37B C233 C232 118(2) . . ?
O37A C233 C232 118(2) . . ?
O37B C233 C234 126(2) . . ?
O37A C233 C234 126(2) . . ?
C232 C233 C234 115.3(11) . . ?
C229 C234 C233 123.4(12) . . ?
C229 C234 H198 118.3 . . ?
C233 C234 H198 118.3 . . ?
C236 C235 C232 115(2) . . ?
C236 C235 H199 108.4 . . ?
C232 C235 H199 108.4 . . ?
C236 C235 H200 108.4 . . ?
C232 C235 H200 108.4 . . ?
H199 C235 H200 107.5 . . ?
C241 C236 C237 118.9(12) . . ?
C241 C236 C235 117(2) . . ?
C237 C236 C235 124(2) . . ?
O41 C237 C238 129(2) . . ?
O41 C237 C236 112(2) . . ?
C238 C237 C236 118.1(12) . . ?
C239 C238 C237 122.4(12) . . ?
C239 C238 H201 118.8 . . ?
C237 C238 H201 118.8 . . ?
C238 C239 C240 121.1(11) . . ?
C238 C239 C242 120.4(12) . . ?
C240 C239 C242 118.4(12) . . ?
C239 C240 C241 116.0(11) . . ?
C239 C240 O45 120(2) . . ?
C241 C240 O45 123(2) . . ?
C236 C241 C240 123.6(12) . . ?
C236 C241 H202 118.2 . . ?
C240 C241 H202 118.2 . . ?
C239 C242 C201 116.2(18) . . ?
C239 C242 H203 108.2 . . ?
C201 C242 H203 108.2 . . ?
C239 C242 H204 108.2 . . ?
C201 C242 H204 108.2 . . ?
H203 C242 H204 107.4 . . ?
C243 O1A C202 110.8(19) . . ?
O1A C243 C244 108.9(13) . . ?
O1A C243 H205 109.9 . . ?
C244 C243 H205 109.9 . . ?
O1A C243 H206 109.9 . . ?
C244 C243 H206 109.9 . . ?
H205 C243 H206 108.3 . . ?
O2A C244 C243 105.4(13) . . ?
O2A C244 H207 110.7 . . ?
C243 C244 H207 110.7 . . ?
O2A C244 H208 110.7 . . ?
C243 C244 H208 110.7 . . ?
H207 C244 H208 108.8 . . ?
C244 O2A C245 111.6(14) . . ?
O2A C245 C246 110.1(14) . . ?
O2A C245 H209 109.6 . . ?
C246 C245 H209 109.6 . . ?
O2A C245 H210 109.6 . . ?
C246 C245 H210 109.6 . . ?
H209 C245 H210 108.2 . . ?
O3A C246 C245 109.4(14) . . ?
O3A C246 H211 109.8 . . ?
C245 C246 H211 109.8 . . ?
O3A C246 H212 109.8 . . ?
C245 C246 H212 109.8 . . ?
H211 C246 H212 108.2 . . ?
C246 O3A C247 111.7(14) . . ?
O3A C247 C248 106.7(14) . . ?
O3A C247 H213 110.4 . . ?
C248 C247 H213 110.4 . . ?
O3A C247 H214 110.4 . . ?
C248 C247 H214 110.4 . . ?
H213 C247 H214 108.6 . . ?
O4A C248 C247 117.8(16) . . ?
O4A C248 H215 107.9 . . ?
C247 C248 H215 107.9 . . ?
O4A C248 H216 107.9 . . ?
C247 C248 H216 107.9 . . ?
H215 C248 H216 107.2 . . ?
C248 O4A C249 114.6(16) . . ?
O4A C249 H217 109.5 . . ?
O4A C249 H218 109.5 . . ?
H217 C249 H218 109.5 . . ?
O4A C249 H219 109.5 . . ?
H217 C249 H219 109.5 . . ?
H218 C249 H219 109.5 . . ?
C501 O1B C202 110.8(19) . . ?
O1B C501 C502 107.9(12) . . ?
O1B C501 H220 110.1 . . ?
C502 C501 H220 110.1 . . ?
O1B C501 H221 110.1 . . ?
C502 C501 H221 110.1 . . ?
H220 C501 H221 108.4 . . ?
O2B C502 C501 107.0(13) . . ?
O2B C502 H222 110.3 . . ?
C501 C502 H222 110.3 . . ?
O2B C502 H223 110.3 . . ?
C501 C502 H223 110.3 . . ?
H222 C502 H223 108.6 . . ?
C502 O2B C503 111.9(14) . . ?
O2B C503 C504 109.5(13) . . ?
O2B C503 H224 109.8 . . ?
C504 C503 H224 109.8 . . ?
O2B C503 H225 109.8 . . ?
C504 C503 H225 109.8 . . ?
H224 C503 H225 108.2 . . ?
O3B C504 C503 110.2(14) . . ?
O3B C504 H226 109.6 . . ?
C503 C504 H226 109.6 . . ?
O3B C504 H227 109.6 . . ?
C503 C504 H227 109.6 . . ?
H226 C504 H227 108.1 . . ?
C504 O3B C505 111.4(13) . . ?
O3B C505 C506 105.4(13) . . ?
O3B C505 H228 110.7 . . ?
C506 C505 H228 110.7 . . ?
O3B C505 H229 110.7 . . ?
C506 C505 H229 110.7 . . ?
H228 C505 H229 108.8 . . ?
O4B C506 C505 117.7(16) . . ?
O4B C506 H230 107.9 . . ?
C505 C506 H230 107.9 . . ?
O4B C506 H231 107.9 . . ?
C505 C506 H231 107.9 . . ?
H230 C506 H231 107.2 . . ?
C506 O4B C507 116.4(16) . . ?
O4B C507 H232 109.5 . . ?
O4B C507 H233 109.5 . . ?
H232 C507 H233 109.5 . . ?
O4B C507 H234 109.5 . . ?
H232 C507 H234 109.5 . . ?
H233 C507 H234 109.5 . . ?
C205 O5 C250 112(2) . . ?
O5 C250 C251 108.3(8) . . ?
O5 C250 H235 110.0 . . ?
C251 C250 H235 110.0 . . ?
O5 C250 H236 110.0 . . ?
C251 C250 H236 110.0 . . ?
H235 C250 H236 108.4 . . ?
O6 C251 C250 107.0(8) . . ?
O6 C251 H237 110.3 . . ?
C250 C251 H237 110.3 . . ?
O6 C251 H238 110.3 . . ?
C250 C251 H238 110.3 . . ?
H237 C251 H238 108.6 . . ?
C251 O6 C252 111.6(9) . . ?
O6 C252 C253 109.3(8) . . ?
O6 C252 H239 109.8 . . ?
C253 C252 H239 109.8 . . ?
O6 C252 H240 109.8 . . ?
C253 C252 H240 109.8 . . ?
H239 C252 H240 108.3 . . ?
O7 C253 C252 109.5(8) . . ?
O7 C253 H241 109.8 . . ?
C252 C253 H241 109.8 . . ?
O7 C253 H242 109.8 . . ?
C252 C253 H242 109.8 . . ?
H241 C253 H242 108.2 . . ?
C253 O7 C254 111.5(8) . . ?
O7 C254 C255 108.3(8) . . ?
O7 C254 H243 110.0 . . ?
C255 C254 H243 110.0 . . ?
O7 C254 H244 110.0 . . ?
C255 C254 H244 110.0 . . ?
H243 C254 H244 108.4 . . ?
O8 C255 C254 113.3(9) . . ?
O8 C255 H245 108.9 . . ?
C254 C255 H245 108.9 . . ?
O8 C255 H246 108.9 . . ?
C254 C255 H246 108.9 . . ?
H245 C255 H246 107.7 . . ?
C255 O8 C256 114.7(9) . . ?
O8 C256 H247 109.5 . . ?
O8 C256 H248 109.5 . . ?
H247 C256 H248 109.5 . . ?
O8 C256 H249 109.5 . . ?
H247 C256 H249 109.5 . . ?
H248 C256 H249 109.5 . . ?
C209 O9A C257 129(3) . . ?
O9A C257 C258 108.2(13) . . ?
O9A C257 H250 110.0 . . ?
C258 C257 H250 110.0 . . ?
O9A C257 H251 110.0 . . ?
C258 C257 H251 110.0 . . ?
H250 C257 H251 108.4 . . ?
O10A C258 C257 106.3(13) . . ?
O10A C258 H252 110.5 . . ?
C257 C258 H252 110.5 . . ?
O10A C258 H253 110.5 . . ?
C257 C258 H253 110.5 . . ?
H252 C258 H253 108.7 . . ?
C258 O10A C259 113.0(14) . . ?
O10A C259 C260 110.4(14) . . ?
O10A C259 H254 109.6 . . ?
C260 C259 H254 109.6 . . ?
O10A C259 H255 109.6 . . ?
C260 C259 H255 109.6 . . ?
H254 C259 H255 108.1 . . ?
O11A C260 C259 110.6(14) . . ?
O11A C260 H256 109.5 . . ?
C259 C260 H256 109.5 . . ?
O11A C260 H257 109.5 . . ?
C259 C260 H257 109.5 . . ?
H256 C260 H257 108.1 . . ?
C260 O11A C261 111.7(14) . . ?
O11A C261 C262 105.8(13) . . ?
O11A C261 H258 110.6 . . ?
C262 C261 H258 110.6 . . ?
O11A C261 H259 110.6 . . ?
C262 C261 H259 110.6 . . ?
H258 C261 H259 108.7 . . ?
O12A C262 C261 117.3(16) . . ?
O12A C262 H260 108.0 . . ?
C261 C262 H260 108.0 . . ?
O12A C262 H261 108.0 . . ?
C261 C262 H261 108.0 . . ?
H260 C262 H261 107.2 . . ?
C262 O12A C263 115.2(16) . . ?
O12A C263 H262 109.5 . . ?
O12A C263 H263 109.5 . . ?
H262 C263 H263 109.5 . . ?
O12A C263 H264 109.5 . . ?
H262 C263 H264 109.5 . . ?
H263 C263 H264 109.5 . . ?
C209 O9B C508 124(3) . . ?
O9B C508 C509 108.3(13) . . ?
O9B C508 H265 110.0 . . ?
C509 C508 H265 110.0 . . ?
O9B C508 H266 110.0 . . ?
C509 C508 H266 110.0 . . ?
H265 C508 H266 108.4 . . ?
O10B C509 C508 104.8(13) . . ?
O10B C509 H267 110.8 . . ?
C508 C509 H267 110.8 . . ?
O10B C509 H268 110.8 . . ?
C508 C509 H268 110.8 . . ?
H267 C509 H268 108.9 . . ?
C509 O10B C510 112.9(14) . . ?
O10B C510 C511 109.6(14) . . ?
O10B C510 H269 109.7 . . ?
C511 C510 H269 109.7 . . ?
O10B C510 H270 109.7 . . ?
C511 C510 H270 109.7 . . ?
H269 C510 H270 108.2 . . ?
O11B C511 C510 111.9(14) . . ?
O11B C511 H271 109.2 . . ?
C510 C511 H271 109.2 . . ?
O11B C511 H272 109.2 . . ?
C510 C511 H272 109.2 . . ?
H271 C511 H272 107.9 . . ?
C511 O11B C512 110.7(14) . . ?
O11B C512 C513 107.4(14) . . ?
O11B C512 H273 110.2 . . ?
C513 C512 H273 110.2 . . ?
O11B C512 H274 110.2 . . ?
C513 C512 H274 110.2 . . ?
H273 C512 H274 108.5 . . ?
O12B C513 C512 116.6(16) . . ?
O12B C513 H275 108.2 . . ?
C512 C513 H275 108.2 . . ?
O12B C513 H276 108.2 . . ?
C512 C513 H276 108.2 . . ?
H275 C513 H276 107.3 . . ?
C513 O12B C514 116.1(16) . . ?
O12B C514 H277 109.5 . . ?
O12B C514 H278 109.5 . . ?
H277 C514 H278 109.5 . . ?
O12B C514 H279 109.5 . . ?
H277 C514 H279 109.5 . . ?
H278 C514 H279 109.5 . . ?
C212 O13 C264 113.6(18) . . ?
O13 C264 C265 108.6(13) . . ?
O13 C264 H280 110.0 . . ?
C265 C264 H280 110.0 . . ?
O13 C264 H281 110.0 . . ?
C265 C264 H281 110.0 . . ?
H280 C264 H281 108.3 . . ?
O14 C265 C264 106.6(12) . . ?
O14 C265 H282 110.4 . . ?
C264 C265 H282 110.4 . . ?
O14 C265 H283 110.4 . . ?
C264 C265 H283 110.4 . . ?
H282 C265 H283 108.6 . . ?
C265 O14 C266 110.8(13) . . ?
O14 C266 C267 109.8(13) . . ?
O14 C266 H284 109.7 . . ?
C267 C266 H284 109.7 . . ?
O14 C266 H285 109.7 . . ?
C267 C266 H285 109.7 . . ?
H284 C266 H285 108.2 . . ?
O15 C267 C266 110.7(13) . . ?
O15 C267 H286 109.5 . . ?
C266 C267 H286 109.5 . . ?
O15 C267 H287 109.5 . . ?
C266 C267 H287 109.5 . . ?
H286 C267 H287 108.1 . . ?
C267 O15 C268 110.0(13) . . ?
O15 C268 C269 105.4(13) . . ?
O15 C268 H288 110.7 . . ?
C269 C268 H288 110.7 . . ?
O15 C268 H289 110.7 . . ?
C269 C268 H289 110.7 . . ?
H288 C268 H289 108.8 . . ?
O16 C269 C268 115.3(15) . . ?
O16 C269 H290 108.5 . . ?
C268 C269 H290 108.5 . . ?
O16 C269 H291 108.5 . . ?
C268 C269 H291 108.5 . . ?
H290 C269 H291 107.5 . . ?
C269 O16 C270 114.4(15) . . ?
O16 C270 H292 109.5 . . ?
O16 C270 H293 109.5 . . ?
H292 C270 H293 109.5 . . ?
O16 C270 H294 109.5 . . ?
H292 C270 H294 109.5 . . ?
H293 C270 H294 109.5 . . ?
C216 O17 C271 116(3) . . ?
O17 C271 C272 108.2(13) . . ?
O17 C271 H295 110.1 . . ?
C272 C271 H295 110.1 . . ?
O17 C271 H296 110.1 . . ?
C272 C271 H296 110.1 . . ?
H295 C271 H296 108.4 . . ?
O18 C272 C271 107.1(13) . . ?
O18 C272 H297 110.3 . . ?
C271 C272 H297 110.3 . . ?
O18 C272 H298 110.3 . . ?
C271 C272 H298 110.3 . . ?
H297 C272 H298 108.5 . . ?
C272 O18 C273 111.5(13) . . ?
O18 C273 C274 109.6(14) . . ?
O18 C273 H299 109.7 . . ?
C274 C273 H299 109.7 . . ?
O18 C273 H300 109.7 . . ?
C274 C273 H300 109.7 . . ?
H299 C273 H300 108.2 . . ?
O19 C274 C273 111.0(14) . . ?
O19 C274 H301 109.4 . . ?
C273 C274 H301 109.4 . . ?
O19 C274 H302 109.4 . . ?
C273 C274 H302 109.4 . . ?
H301 C274 H302 108.0 . . ?
C274 O19 C275 110.8(13) . . ?
O19 C275 C276 106.2(14) . . ?
O19 C275 H303 110.5 . . ?
C276 C275 H303 110.5 . . ?
O19 C275 H304 110.5 . . ?
C276 C275 H304 110.5 . . ?
H303 C275 H304 108.7 . . ?
O20 C276 C275 117.2(16) . . ?
O20 C276 H305 108.0 . . ?
C275 C276 H305 108.0 . . ?
O20 C276 H306 108.0 . . ?
C275 C276 H306 108.0 . . ?
H305 C276 H306 107.2 . . ?
C276 O20 C277 113.5(15) . . ?
O20 C277 H307 109.5 . . ?
O20 C277 H308 109.5 . . ?
H307 C277 H308 109.5 . . ?
O20 C277 H309 109.5 . . ?
H307 C277 H309 109.5 . . ?
H308 C277 H309 109.5 . . ?
C278 O21A C219 124(3) . . ?
O21A C278 C279 107.0(13) . . ?
O21A C278 H310 110.3 . . ?
C279 C278 H310 110.3 . . ?
O21A C278 H311 110.3 . . ?
C279 C278 H311 110.3 . . ?
H310 C278 H311 108.6 . . ?
O22A C279 C278 106.4(13) . . ?
O22A C279 H312 110.5 . . ?
C278 C279 H312 110.5 . . ?
O22A C279 H313 110.5 . . ?
C278 C279 H313 110.5 . . ?
H312 C279 H313 108.6 . . ?
C279 O22A C280 111.2(13) . . ?
O22A C280 C281 110.1(14) . . ?
O22A C280 H314 109.6 . . ?
C281 C280 H314 109.6 . . ?
O22A C280 H315 109.6 . . ?
C281 C280 H315 109.6 . . ?
H314 C280 H315 108.1 . . ?
O23A C281 C280 111.3(14) . . ?
O23A C281 H316 109.4 . . ?
C280 C281 H316 109.4 . . ?
O23A C281 H317 109.4 . . ?
C280 C281 H317 109.4 . . ?
H316 C281 H317 108.0 . . ?
C281 O23A C282 110.8(14) . . ?
O23A C282 C283 105.4(13) . . ?
O23A C282 H318 110.7 . . ?
C283 C282 H318 110.7 . . ?
O23A C282 H319 110.7 . . ?
C283 C282 H319 110.7 . . ?
H318 C282 H319 108.8 . . ?
O24A C283 C282 115.1(16) . . ?
O24A C283 H320 108.5 . . ?
C282 C283 H320 108.5 . . ?
O24A C283 H321 108.5 . . ?
C282 C283 H321 108.5 . . ?
H320 C283 H321 107.5 . . ?
C283 O24A C284 114.8(16) . . ?
O24A C284 H322 109.5 . . ?
O24A C284 H323 109.5 . . ?
H322 C284 H323 109.5 . . ?
O24A C284 H324 109.5 . . ?
H322 C284 H324 109.5 . . ?
H323 C284 H324 109.5 . . ?
C515 O21B C219 127(3) . . ?
O21B C515 C516 108.6(13) . . ?
O21B C515 H325 110.0 . . ?
C516 C515 H325 110.0 . . ?
O21B C515 H326 110.0 . . ?
C516 C515 H326 110.0 . . ?
H325 C515 H326 108.3 . . ?
O22B C516 C515 107.3(13) . . ?
O22B C516 H327 110.3 . . ?
C515 C516 H327 110.3 . . ?
O22B C516 H328 110.3 . . ?
C515 C516 H328 110.3 . . ?
H327 C516 H328 108.5 . . ?
C516 O22B C517 112.7(14) . . ?
O22B C517 C518 109.5(14) . . ?
O22B C517 H329 109.8 . . ?
C518 C517 H329 109.8 . . ?
O22B C517 H330 109.8 . . ?
C518 C517 H330 109.8 . . ?
H329 C517 H330 108.2 . . ?
O23B C518 C517 111.3(14) . . ?
O23B C518 H331 109.4 . . ?
C517 C518 H331 109.4 . . ?
O23B C518 H332 109.4 . . ?
C517 C518 H332 109.4 . . ?
H331 C518 H332 108.0 . . ?
C518 O23B C519 110.0(14) . . ?
O23B C519 C520 106.2(14) . . ?
O23B C519 H333 110.5 . . ?
C520 C519 H333 110.5 . . ?
O23B C519 H334 110.5 . . ?
C520 C519 H334 110.5 . . ?
H333 C519 H334 108.7 . . ?
O24B C520 C519 116.8(16) . . ?
O24B C520 H335 108.1 . . ?
C519 C520 H335 108.1 . . ?
O24B C520 H336 108.1 . . ?
C519 C520 H336 108.1 . . ?
H335 C520 H336 107.3 . . ?
C520 O24B C521 115.7(16) . . ?
O24B C521 H337 109.5 . . ?
O24B C521 H338 109.5 . . ?
H337 C521 H338 109.5 . . ?
O24B C521 H339 109.5 . . ?
H337 C521 H339 109.5 . . ?
H338 C521 H339 109.5 . . ?
C223 O25 C285 118(3) . . ?
O25 C285 C286 107.2(13) . . ?
O25 C285 H340 110.3 . . ?
C286 C285 H340 110.3 . . ?
O25 C285 H341 110.3 . . ?
C286 C285 H341 110.3 . . ?
H340 C285 H341 108.5 . . ?
O26 C286 C285 106.0(12) . . ?
O26 C286 H342 110.5 . . ?
C285 C286 H342 110.5 . . ?
O26 C286 H343 110.5 . . ?
C285 C286 H343 110.5 . . ?
H342 C286 H343 108.7 . . ?
C286 O26 C287 112.7(14) . . ?
O26 C287 C288 108.1(12) . . ?
O26 C287 H344 110.1 . . ?
C288 C287 H344 110.1 . . ?
O26 C287 H345 110.1 . . ?
C288 C287 H345 110.1 . . ?
H344 C287 H345 108.4 . . ?
O27 C288 C287 109.7(13) . . ?
O27 C288 H346 109.7 . . ?
C287 C288 H346 109.7 . . ?
O27 C288 H347 109.7 . . ?
C287 C288 H347 109.7 . . ?
H346 C288 H347 108.2 . . ?
C288 O27 C289 111.5(14) . . ?
O27 C289 C290 105.5(13) . . ?
O27 C289 H348 110.6 . . ?
C290 C289 H348 110.6 . . ?
O27 C289 H349 110.6 . . ?
C290 C289 H349 110.6 . . ?
H348 C289 H349 108.8 . . ?
O28 C290 C289 115.3(15) . . ?
O28 C290 H350 108.4 . . ?
C289 C290 H350 108.4 . . ?
O28 C290 H351 108.4 . . ?
C289 C290 H351 108.4 . . ?
H350 C290 H351 107.5 . . ?
C290 O28 C291 115.0(16) . . ?
O28 C291 H352 109.5 . . ?
O28 C291 H353 109.5 . . ?
H352 C291 H353 109.5 . . ?
O28 C291 H354 109.5 . . ?
H352 C291 H354 109.5 . . ?
H353 C291 H354 109.5 . . ?
C292 O29A C226 120(3) . . ?
O29A C292 C293 108.8(14) . . ?
O29A C292 H355 109.9 . . ?
C293 C292 H355 109.9 . . ?
O29A C292 H356 109.9 . . ?
C293 C292 H356 109.9 . . ?
H355 C292 H356 108.3 . . ?
O30A C293 C292 108.1(13) . . ?
O30A C293 H357 110.1 . . ?
C292 C293 H357 110.1 . . ?
O30A C293 H358 110.1 . . ?
C292 C293 H358 110.1 . . ?
H357 C293 H358 108.4 . . ?
C293 O30A C294 111.9(14) . . ?
O30A C294 C295 110.4(14) . . ?
O30A C294 H359 109.6 . . ?
C295 C294 H359 109.6 . . ?
O30A C294 H360 109.6 . . ?
C295 C294 H360 109.6 . . ?
H359 C294 H360 108.1 . . ?
O31A C295 C294 111.0(14) . . ?
O31A C295 H361 109.4 . . ?
C294 C295 H361 109.4 . . ?
O31A C295 H362 109.4 . . ?
C294 C295 H362 109.4 . . ?
H361 C295 H362 108.0 . . ?
C295 O31A C296 111.4(13) . . ?
O31A C296 C297 105.7(13) . . ?
O31A C296 H363 110.6 . . ?
C297 C296 H363 110.6 . . ?
O31A C296 H364 110.6 . . ?
C297 C296 H364 110.6 . . ?
H363 C296 H364 108.7 . . ?
O32A C297 C296 115.0(15) . . ?
O32A C297 H365 108.5 . . ?
C296 C297 H365 108.5 . . ?
O32A C297 H366 108.5 . . ?
C296 C297 H366 108.5 . . ?
H365 C297 H366 107.5 . . ?
C297 O32A C298 114.7(16) . . ?
O32A C298 H367 109.5 . . ?
O32A C298 H368 109.5 . . ?
H367 C298 H368 109.5 . . ?
O32A C298 H369 109.5 . . ?
H367 C298 H369 109.5 . . ?
H368 C298 H369 109.5 . . ?
C522 O29B C226 124(3) . . ?
O29B C522 C523 108.8(14) . . ?
O29B C522 H370 109.9 . . ?
C523 C522 H370 109.9 . . ?
O29B C522 H371 109.9 . . ?
C523 C522 H371 109.9 . . ?
H370 C522 H371 108.3 . . ?
O30B C523 C522 107.7(13) . . ?
O30B C523 H372 110.2 . . ?
C522 C523 H372 110.2 . . ?
O30B C523 H373 110.2 . . ?
C522 C523 H373 110.2 . . ?
H372 C523 H373 108.5 . . ?
C523 O30B C524 111.8(14) . . ?
O30B C524 C525 109.0(14) . . ?
O30B C524 H374 109.9 . . ?
C525 C524 H374 109.9 . . ?
O30B C524 H375 109.9 . . ?
C525 C524 H375 109.9 . . ?
H374 C524 H375 108.3 . . ?
O31B C525 C524 112.1(15) . . ?
O31B C525 H376 109.2 . . ?
C524 C525 H376 109.2 . . ?
O31B C525 H377 109.2 . . ?
C524 C525 H377 109.2 . . ?
H376 C525 H377 107.9 . . ?
C525 O31B C526 111.9(14) . . ?
O31B C526 C527 106.5(13) . . ?
O31B C526 H378 110.4 . . ?
C527 C526 H378 110.4 . . ?
O31B C526 H379 110.4 . . ?
C527 C526 H379 110.4 . . ?
H378 C526 H379 108.6 . . ?
O32B C527 C526 118.6(16) . . ?
O32B C527 H380 107.7 . . ?
C526 C527 H380 107.7 . . ?
O32B C527 H381 107.7 . . ?
C526 C527 H381 107.7 . . ?
H380 C527 H381 107.1 . . ?
C527 O32B C528 115.4(15) . . ?
O32B C528 H382 109.5 . . ?
O32B C528 H383 109.5 . . ?
H382 C528 H383 109.5 . . ?
O32B C528 H384 109.5 . . ?
H382 C528 H384 109.5 . . ?
H383 C528 H384 109.5 . . ?
C230 O33 C299 114.4(18) . . ?
O33 C299 C300 110.0(13) . . ?
O33 C299 H385 109.7 . . ?
C300 C299 H385 109.7 . . ?
O33 C299 H386 109.7 . . ?
C300 C299 H386 109.7 . . ?
H385 C299 H386 108.2 . . ?
O34 C300 C299 107.5(12) . . ?
O34 C300 H387 110.2 . . ?
C299 C300 H387 110.2 . . ?
O34 C300 H388 110.2 . . ?
C299 C300 H388 110.2 . . ?
H387 C300 H388 108.5 . . ?
C300 O34 C301 111.6(12) . . ?
O34 C301 C302 109.7(13) . . ?
O34 C301 H389 109.7 . . ?
C302 C301 H389 109.7 . . ?
O34 C301 H390 109.7 . . ?
C302 C301 H390 109.7 . . ?
H389 C301 H390 108.2 . . ?
O35 C302 C301 110.8(13) . . ?
O35 C302 H391 109.5 . . ?
C301 C302 H391 109.5 . . ?
O35 C302 H392 109.5 . . ?
C301 C302 H392 109.5 . . ?
H391 C302 H392 108.1 . . ?
C302 O35 C303 110.5(12) . . ?
O35 C303 C304 106.7(13) . . ?
O35 C303 H393 110.4 . . ?
C304 C303 H393 110.4 . . ?
O35 C303 H394 110.4 . . ?
C304 C303 H394 110.4 . . ?
H393 C303 H394 108.6 . . ?
O36 C304 C303 116.9(15) . . ?
O36 C304 H395 108.1 . . ?
C303 C304 H395 108.1 . . ?
O36 C304 H396 108.1 . . ?
C303 C304 H396 108.1 . . ?
H395 C304 H396 107.3 . . ?
C304 O36 C305 114.0(15) . . ?
O36 C305 H397 109.5 . . ?
O36 C305 H398 109.5 . . ?
H397 C305 H398 109.5 . . ?
O36 C305 H399 109.5 . . ?
H397 C305 H399 109.5 . . ?
H398 C305 H399 109.5 . . ?
C233 O37A C306 142(4) . . ?
O37A C306 C307 109.2(14) . . ?
O37A C306 H400 109.8 . . ?
C307 C306 H400 109.8 . . ?
O37A C306 H401 109.8 . . ?
C307 C306 H401 109.8 . . ?
H400 C306 H401 108.3 . . ?
O38A C307 C306 106.8(13) . . ?
O38A C307 H402 110.4 . . ?
C306 C307 H402 110.4 . . ?
O38A C307 H403 110.4 . . ?
C306 C307 H403 110.4 . . ?
H402 C307 H403 108.6 . . ?
C307 O38A C308 113.1(15) . . ?
O38A C308 C309 109.8(14) . . ?
O38A C308 H404 109.7 . . ?
C309 C308 H404 109.7 . . ?
O38A C308 H405 109.7 . . ?
C309 C308 H405 109.7 . . ?
H404 C308 H405 108.2 . . ?
O39A C309 C308 110.5(14) . . ?
O39A C309 H406 109.5 . . ?
C308 C309 H406 109.5 . . ?
O39A C309 H407 109.5 . . ?
C308 C309 H407 109.5 . . ?
H406 C309 H407 108.1 . . ?
C309 O39A C310 110.8(14) . . ?
O39A C310 C311 106.0(14) . . ?
O39A C310 H408 110.5 . . ?
C311 C310 H408 110.5 . . ?
O39A C310 H409 110.5 . . ?
C311 C310 H409 110.5 . . ?
H408 C310 H409 108.7 . . ?
O40A C311 C310 117.0(16) . . ?
O40A C311 H410 108.0 . . ?
C310 C311 H410 108.0 . . ?
O40A C311 H411 108.0 . . ?
C310 C311 H411 108.0 . . ?
H410 C311 H411 107.3 . . ?
C311 O40A C312 115.6(16) . . ?
O40A C312 H412 109.5 . . ?
O40A C312 H413 109.5 . . ?
H412 C312 H413 109.5 . . ?
O40A C312 H414 109.5 . . ?
H412 C312 H414 109.5 . . ?
H413 C312 H414 109.5 . . ?
C233 O37B C529 116(3) . . ?
O37B C529 C530 109.2(14) . . ?
O37B C529 H415 109.8 . . ?
C530 C529 H415 109.8 . . ?
O37B C529 H416 109.8 . . ?
C530 C529 H416 109.8 . . ?
H415 C529 H416 108.3 . . ?
O38B C530 C529 107.0(13) . . ?
O38B C530 H417 110.3 . . ?
C529 C530 H417 110.3 . . ?
O38B C530 H418 110.3 . . ?
C529 C530 H418 110.3 . . ?
H417 C530 H418 108.6 . . ?
C530 O38B C531 112.4(14) . . ?
O38B C531 C532 109.4(14) . . ?
O38B C531 H419 109.8 . . ?
C532 C531 H419 109.8 . . ?
O38B C531 H420 109.8 . . ?
C532 C531 H420 109.8 . . ?
H419 C531 H420 108.2 . . ?
O39B C532 C531 110.4(14) . . ?
O39B C532 H421 109.6 . . ?
C531 C532 H421 109.6 . . ?
O39B C532 H422 109.6 . . ?
C531 C532 H422 109.6 . . ?
H421 C532 H422 108.1 . . ?
C532 O39B C533 110.5(14) . . ?
O39B C533 C534 105.8(13) . . ?
O39B C533 H423 110.6 . . ?
C534 C533 H423 110.6 . . ?
O39B C533 H424 110.6 . . ?
C534 C533 H424 110.6 . . ?
H423 C533 H424 108.7 . . ?
O40B C534 C533 115.9(15) . . ?
O40B C534 H425 108.3 . . ?
C533 C534 H425 108.3 . . ?
O40B C534 H426 108.3 . . ?
C533 C534 H426 108.3 . . ?
H425 C534 H426 107.4 . . ?
C534 O40B C535 115.2(15) . . ?
O40B C535 H427 109.5 . . ?
O40B C535 H428 109.5 . . ?
H427 C535 H428 109.5 . . ?
O40B C535 H429 109.5 . . ?
H427 C535 H429 109.5 . . ?
H428 C535 H429 109.5 . . ?
C313 O41 C237 117(3) . . ?
O41 C313 C314 115(4) . . ?
O41 C313 H430 108.6 . . ?
C314 C313 H430 108.6 . . ?
O41 C313 H431 108.6 . . ?
C314 C313 H431 108.6 . . ?
H430 C313 H431 107.6 . . ?
O42 C314 C313 111(3) . . ?
O42 C314 H432 109.5 . . ?
C313 C314 H432 109.5 . . ?
O42 C314 H433 109.5 . . ?
C313 C314 H433 109.5 . . ?
H432 C314 H433 108.1 . . ?
C314 O42 C315 107(3) . . ?
C316 C315 O42 103(4) . . ?
C316 C315 H434 111.1 . . ?
O42 C315 H434 111.1 . . ?
C316 C315 H435 111.1 . . ?
O42 C315 H435 111.1 . . ?
H434 C315 H435 109.0 . . ?
O43 C316 C315 112(4) . . ?
O43 C316 H436 109.2 . . ?
C315 C316 H436 109.2 . . ?
O43 C316 H437 109.2 . . ?
C315 C316 H437 109.2 . . ?
H436 C316 H437 107.9 . . ?
C316 O43 C317 116(3) . . ?
C318 C317 O43 102(4) . . ?
C318 C317 H438 111.3 . . ?
O43 C317 H438 111.3 . . ?
C318 C317 H439 111.3 . . ?
O43 C317 H439 111.3 . . ?
H438 C317 H439 109.2 . . ?
O44 C318 C317 93(4) . . ?
O44 C318 H440 113.2 . . ?
C317 C318 H440 113.2 . . ?
O44 C318 H441 113.2 . . ?
C317 C318 H441 113.2 . . ?
H440 C318 H441 110.5 . . ?
C318 O44 C319 110(4) . . ?
O44 C319 H442 109.5 . . ?
O44 C319 H443 109.5 . . ?
H442 C319 H443 109.5 . . ?
O44 C319 H444 109.5 . . ?
H442 C319 H444 109.5 . . ?
H443 C319 H444 109.5 . . ?
C320 O45 C240 121(2) . . ?
O45 C320 C321 109.1(13) . . ?
O45 C320 H445 109.9 . . ?
C321 C320 H445 109.9 . . ?
O45 C320 H446 109.9 . . ?
C321 C320 H446 109.9 . . ?
H445 C320 H446 108.3 . . ?
O46 C321 C320 106.6(13) . . ?
O46 C321 H447 110.4 . . ?
C320 C321 H447 110.4 . . ?
O46 C321 H448 110.4 . . ?
C320 C321 H448 110.4 . . ?
H447 C321 H448 108.6 . . ?
C321 O46 C322 111.5(13) . . ?
O46 C322 C323 108.2(13) . . ?
O46 C322 H449 110.0 . . ?
C323 C322 H449 110.0 . . ?
O46 C322 H450 110.0 . . ?
C323 C322 H450 110.0 . . ?
H449 C322 H450 108.4 . . ?
O47 C323 C322 109.9(13) . . ?
O47 C323 H451 109.7 . . ?
C322 C323 H451 109.7 . . ?
O47 C323 H452 109.7 . . ?
C322 C323 H452 109.7 . . ?
H451 C323 H452 108.2 . . ?
C323 O47 C324 109.1(13) . . ?
O47 C324 C325 106.2(13) . . ?
O47 C324 H453 110.5 . . ?
C325 C324 H453 110.5 . . ?
O47 C324 H454 110.5 . . ?
C325 C324 H454 110.5 . . ?
H453 C324 H454 108.7 . . ?
O48 C325 C324 116.5(15) . . ?
O48 C325 H455 108.2 . . ?
C324 C325 H455 108.2 . . ?
O48 C325 H456 108.2 . . ?
C324 C325 H456 108.2 . . ?
H455 C325 H456 107.3 . . ?
C325 O48 C326 115.7(16) . . ?
O48 C326 H457 109.5 . . ?
O48 C326 H458 109.5 . . ?
H457 C326 H458 109.5 . . ?
O48 C326 H459 109.5 . . ?
H457 C326 H459 109.5 . . ?
H458 C326 H459 109.5 . . ?
C332 C327 C328 119.2(11) . . ?
C332 C327 C368 124.2(18) . . ?
C328 C327 C368 116.6(18) . . ?
O49 C328 C329 125.4(18) . . ?
O49 C328 C327 116.6(18) . . ?
C329 C328 C327 117.9(11) . . ?
C330 C329 C328 122.3(11) . . ?
C330 C329 H460 118.8 . . ?
C328 C329 H460 118.8 . . ?
C329 C330 C331 121.1(10) . . ?
C329 C330 C333 120.1(12) . . ?
C331 C330 C333 118.7(12) . . ?
O53 C331 C330 124.7(17) . . ?
O53 C331 C332 118.9(17) . . ?
C330 C331 C332 115.9(11) . . ?
C327 C332 C331 123.5(12) . . ?
C327 C332 H461 118.3 . . ?
C331 C332 H461 118.3 . . ?
C334 C333 C330 119.1(17) . . ?
C334 C333 H462 107.5 . . ?
C330 C333 H462 107.5 . . ?
C334 C333 H463 107.5 . . ?
C330 C333 H463 107.5 . . ?
H462 C333 H463 107.0 . . ?
C339 C334 C335 119.8(11) . . ?
C339 C334 C333 120.2(19) . . ?
C335 C334 C333 119.9(19) . . ?
C336 C335 C334 117.3(12) . . ?
C336 C335 O57B 125(2) . . ?
C334 C335 O57B 118(2) . . ?
C336 C335 O57A 125(2) . . ?
C334 C335 O57A 118(2) . . ?
C337 C336 C335 122.5(12) . . ?
C337 C336 H464 118.7 . . ?
C335 C336 H464 118.7 . . ?
C336 C337 C338 121.5(11) . . ?
C336 C337 C340 119.6(12) . . ?
C338 C337 C340 118.7(12) . . ?
O61 C338 C337 121.0(17) . . ?
O61 C338 C339 123.0(17) . . ?
C337 C338 C339 115.5(11) . . ?
C334 C339 C338 123.0(12) . . ?
C334 C339 H465 118.5 . . ?
C338 C339 H465 118.5 . . ?
C337 C340 C341 109(2) . . ?
C337 C340 H466 109.9 . . ?
C341 C340 H466 109.9 . . ?
C337 C340 H467 109.9 . . ?
C341 C340 H467 109.9 . . ?
H466 C340 H467 108.3 . . ?
C346 C341 C342 118.7(12) . . ?
C346 C341 C340 123.8(18) . . ?
C342 C341 C340 117.5(17) . . ?
C343 C342 C341 118.3(12) . . ?
C343 C342 O65 127(2) . . ?
C341 C342 O65 115(2) . . ?
C344 C343 C342 122.4(12) . . ?
C344 C343 H468 118.8 . . ?
C342 C343 H468 118.8 . . ?
C343 C344 C345 120.2(11) . . ?
C343 C344 C347 120.2(12) . . ?
C345 C344 C347 118.3(12) . . ?
C344 C345 C346 116.3(11) . . ?
C344 C345 O69 124(2) . . ?
C346 C345 O69 119.2(18) . . ?
C341 C346 C345 123.0(12) . . ?
C341 C346 H469 118.5 . . ?
C345 C346 H469 118.5 . . ?
C344 C347 C348 113(2) . . ?
C344 C347 H470 109.0 . . ?
C348 C347 H470 109.0 . . ?
C344 C347 H471 109.0 . . ?
C348 C347 H471 109.0 . . ?
H470 C347 H471 107.8 . . ?
C353 C348 C349 118.7(12) . . ?
C353 C348 C347 124.7(19) . . ?
C349 C348 C347 116.5(19) . . ?
C350 C349 C348 116.4(12) . . ?
C350 C349 O73B 125(3) . . ?
C348 C349 O73B 118(3) . . ?
C350 C349 O73A 125(3) . . ?
C348 C349 O73A 118(3) . . ?
C351 C350 C349 124.1(12) . . ?
C351 C350 H472 117.9 . . ?
C349 C350 H472 117.9 . . ?
C350 C351 C352 121.4(11) . . ?
C350 C351 C354 119.7(12) . . ?
C352 C351 C354 118.8(11) . . ?
O77B C352 C351 122.2(12) . . ?
O77A C352 C351 122.2(12) . . ?
O77B C352 C353 122.9(12) . . ?
O77A C352 C353 122.9(12) . . ?
C351 C352 C353 112.9(11) . . ?
C348 C353 C352 126.3(12) . . ?
C348 C353 H473 116.8 . . ?
C352 C353 H473 116.8 . . ?
C351 C354 C355 111(2) . . ?
C351 C354 H474 109.4 . . ?
C355 C354 H474 109.4 . . ?
C351 C354 H475 109.4 . . ?
C355 C354 H475 109.4 . . ?
H474 C354 H475 108.0 . . ?
C360 C355 C356 119.3(12) . . ?
C360 C355 C354 115(2) . . ?
C356 C355 C354 125(2) . . ?
C357 C356 O81 131(2) . . ?
C357 C356 C355 117.5(12) . . ?
O81 C356 C355 111.0(19) . . ?
C358 C357 C356 122.7(12) . . ?
C358 C357 H476 118.7 . . ?
C356 C357 H476 118.7 . . ?
C357 C358 C359 120.9(11) . . ?
C357 C358 C361 120.5(12) . . ?
C359 C358 C361 117.7(12) . . ?
C358 C359 O85B 115(2) . . ?
C358 C359 O85A 115(2) . . ?
C358 C359 C360 115.3(11) . . ?
O85B C359 C360 130(2) . . ?
O85A C359 C360 130(2) . . ?
C355 C360 C359 123.4(12) . . ?
C355 C360 H477 118.3 . . ?
C359 C360 H477 118.3 . . ?
C362 C361 C358 122.5(19) . . ?
C362 C361 H478 106.7 . . ?
C358 C361 H478 106.7 . . ?
C362 C361 H479 106.7 . . ?
C358 C361 H479 106.7 . . ?
H478 C361 H479 106.6 . . ?
C367 C362 C363 119.5(12) . . ?
C367 C362 C361 120(2) . . ?
C363 C362 C361 120(2) . . ?
O89 C363 C364 124(2) . . ?
O89 C363 C362 118(2) . . ?
C364 C363 C362 117.7(12) . . ?
C365 C364 C363 121.9(12) . . ?
C365 C364 H480 119.0 . . ?
C363 C364 H480 119.0 . . ?
C364 C365 C366 121.7(11) . . ?
C364 C365 C368 119.6(12) . . ?
C366 C365 C368 118.6(12) . . ?
C365 C366 O93 120(2) . . ?
C365 C366 C367 115.8(11) . . ?
O93 C366 C367 124(2) . . ?
C362 C367 C366 123.3(12) . . ?
C362 C367 H481 118.4 . . ?
C366 C367 H481 118.4 . . ?
C365 C368 C327 117.1(17) . . ?
C365 C368 H482 108.0 . . ?
C327 C368 H482 108.0 . . ?
C365 C368 H483 108.0 . . ?
C327 C368 H483 108.0 . . ?
H482 C368 H483 107.3 . . ?
C328 O49 C369 120(2) . . ?
O49 C369 C370 108.7(13) . . ?
O49 C369 H484 110.0 . . ?
C370 C369 H484 110.0 . . ?
O49 C369 H485 110.0 . . ?
C370 C369 H485 110.0 . . ?
H484 C369 H485 108.3 . . ?
O50 C370 C369 107.5(13) . . ?
O50 C370 H486 110.2 . . ?
C369 C370 H486 110.2 . . ?
O50 C370 H487 110.2 . . ?
C369 C370 H487 110.2 . . ?
H486 C370 H487 108.5 . . ?
C370 O50 C371 111.3(14) . . ?
O50 C371 C372 109.1(14) . . ?
O50 C371 H739 109.9 . . ?
C372 C371 H739 109.9 . . ?
O50 C371 H740 109.9 . . ?
C372 C371 H740 109.9 . . ?
H739 C371 H740 108.3 . . ?
O51 C372 C371 110.1(14) . . ?
O51 C372 H741 109.6 . . ?
C371 C372 H741 109.6 . . ?
O51 C372 H742 109.6 . . ?
C371 C372 H742 109.6 . . ?
H741 C372 H742 108.2 . . ?
C372 O51 C373 109.7(13) . . ?
O51 C373 C374 105.9(13) . . ?
O51 C373 H743 110.5 . . ?
C374 C373 H743 110.5 . . ?
O51 C373 H744 110.5 . . ?
C374 C373 H744 110.5 . . ?
H743 C373 H744 108.7 . . ?
O52 C374 C373 118.3(16) . . ?
O52 C374 H745 107.7 . . ?
C373 C374 H745 107.7 . . ?
O52 C374 H746 107.7 . . ?
C373 C374 H746 107.7 . . ?
H745 C374 H746 107.1 . . ?
C374 O52 C375 116.8(16) . . ?
O52 C375 H747 109.5 . . ?
O52 C375 H748 109.5 . . ?
H747 C375 H748 109.5 . . ?
O52 C375 H749 109.5 . . ?
H747 C375 H749 109.5 . . ?
H748 C375 H749 109.5 . . ?
C331 O53 C376 115(2) . . ?
O53 C376 C377 108.5(13) . . ?
O53 C376 H499 110.0 . . ?
C377 C376 H499 110.0 . . ?
O53 C376 H500 110.0 . . ?
C377 C376 H500 110.0 . . ?
H499 C376 H500 108.4 . . ?
O54 C377 C376 106.7(12) . . ?
O54 C377 H501 110.4 . . ?
C376 C377 H501 110.4 . . ?
O54 C377 H502 110.4 . . ?
C376 C377 H502 110.4 . . ?
H501 C377 H502 108.6 . . ?
C377 O54 C378 112.2(13) . . ?
O54 C378 C379 110.3(13) . . ?
O54 C378 H503 109.6 . . ?
C379 C378 H503 109.6 . . ?
O54 C378 H504 109.6 . . ?
C379 C378 H504 109.6 . . ?
H503 C378 H504 108.1 . . ?
O55 C379 C378 111.3(13) . . ?
O55 C379 H505 109.4 . . ?
C378 C379 H505 109.4 . . ?
O55 C379 H506 109.4 . . ?
C378 C379 H506 109.4 . . ?
H505 C379 H506 108.0 . . ?
C379 O55 C380 109.9(12) . . ?
O55 C380 C381 105.8(13) . . ?
O55 C380 H507 110.6 . . ?
C381 C380 H507 110.6 . . ?
O55 C380 H508 110.6 . . ?
C381 C380 H508 110.6 . . ?
H507 C380 H508 108.7 . . ?
O56 C381 C380 115.9(15) . . ?
O56 C381 H509 108.3 . . ?
C380 C381 H509 108.3 . . ?
O56 C381 H510 108.3 . . ?
C380 C381 H510 108.3 . . ?
H509 C381 H510 107.4 . . ?
C381 O56 C382 116.9(15) . . ?
O56 C382 H511 109.5 . . ?
O56 C382 H512 109.5 . . ?
H511 C382 H512 109.5 . . ?
O56 C382 H513 109.5 . . ?
H511 C382 H513 109.5 . . ?
H512 C382 H513 109.5 . . ?
C335 O57A C383 111(2) . . ?
O57A C383 C384 108.8(11) . . ?
O57A C383 H514 109.9 . . ?
C384 C383 H514 109.9 . . ?
O57A C383 H515 109.9 . . ?
C384 C383 H515 109.9 . . ?
H514 C383 H515 108.3 . . ?
O58A C384 C383 106.8(10) . . ?
O58A C384 H516 110.4 . . ?
C383 C384 H516 110.4 . . ?
O58A C384 H517 110.4 . . ?
C383 C384 H517 110.4 . . ?
H516 C384 H517 108.6 . . ?
C384 O58A C385 114.2(13) . . ?
O58A C385 C386 109.2(13) . . ?
O58A C385 H518 109.8 . . ?
C386 C385 H518 109.8 . . ?
O58A C385 H519 109.8 . . ?
C386 C385 H519 109.8 . . ?
H518 C385 H519 108.3 . . ?
O59A C386 C385 111.6(14) . . ?
O59A C386 H520 109.3 . . ?
C385 C386 H520 109.3 . . ?
O59A C386 H521 109.3 . . ?
C385 C386 H521 109.3 . . ?
H520 C386 H521 108.0 . . ?
C386 O59A C387 110.7(14) . . ?
O59A C387 C388 105.7(14) . . ?
O59A C387 H522 110.6 . . ?
C388 C387 H522 110.6 . . ?
O59A C387 H523 110.6 . . ?
C388 C387 H523 110.6 . . ?
H522 C387 H523 108.7 . . ?
O60A C388 C387 116.2(16) . . ?
O60A C388 H524 108.2 . . ?
C387 C388 H524 108.2 . . ?
O60A C388 H525 108.2 . . ?
C387 C388 H525 108.2 . . ?
H524 C388 H525 107.4 . . ?
C388 O60A C389 114.8(16) . . ?
O60A C389 H526 109.5 . . ?
O60A C389 H527 109.5 . . ?
H526 C389 H527 109.5 . . ?
O60A C389 H528 109.5 . . ?
H526 C389 H528 109.5 . . ?
H527 C389 H528 109.5 . . ?
C335 O57B C536 111(2) . . ?
O57B C536 C537 108.8(11) . . ?
O57B C536 H529 109.9 . . ?
C537 C536 H529 109.9 . . ?
O57B C536 H530 109.9 . . ?
C537 C536 H530 109.9 . . ?
H529 C536 H530 108.3 . . ?
O58B C537 C536 106.8(10) . . ?
O58B C537 H531 110.4 . . ?
C536 C537 H531 110.4 . . ?
O58B C537 H532 110.4 . . ?
C536 C537 H532 110.4 . . ?
H531 C537 H532 108.6 . . ?
C537 O58B C538 111.0(13) . . ?
O58B C538 C539 110.1(14) . . ?
O58B C538 H533 109.6 . . ?
C539 C538 H533 109.6 . . ?
O58B C538 H534 109.6 . . ?
C539 C538 H534 109.6 . . ?
H533 C538 H534 108.2 . . ?
O59B C539 C538 110.5(14) . . ?
O59B C539 H535 109.6 . . ?
C538 C539 H535 109.6 . . ?
O59B C539 H536 109.6 . . ?
C538 C539 H536 109.6 . . ?
H535 C539 H536 108.1 . . ?
C539 O59B C540 110.3(14) . . ?
O59B C540 C541 105.5(13) . . ?
O59B C540 H537 110.6 . . ?
C541 C540 H537 110.6 . . ?
O59B C540 H538 110.6 . . ?
C541 C540 H538 110.6 . . ?
H537 C540 H538 108.8 . . ?
O60B C541 C540 116.1(16) . . ?
O60B C541 H539 108.3 . . ?
C540 C541 H539 108.3 . . ?
O60B C541 H540 108.3 . . ?
C540 C541 H540 108.3 . . ?
H539 C541 H540 107.4 . . ?
C541 O60B C542 114.5(16) . . ?
O60B C542 H541 109.5 . . ?
O60B C542 H542 109.5 . . ?
H541 C542 H542 109.5 . . ?
O60B C542 H543 109.5 . . ?
H541 C542 H543 109.5 . . ?
H542 C542 H543 109.5 . . ?
C338 O61 C390 116.4(16) . . ?
O61 C390 C391 108.3(13) . . ?
O61 C390 H544 110.0 . . ?
C391 C390 H544 110.0 . . ?
O61 C390 H545 110.0 . . ?
C391 C390 H545 110.0 . . ?
H544 C390 H545 108.4 . . ?
O62 C391 C390 106.0(12) . . ?
O62 C391 H546 110.5 . . ?
C390 C391 H546 110.5 . . ?
O62 C391 H547 110.5 . . ?
C390 C391 H547 110.5 . . ?
H546 C391 H547 108.7 . . ?
C391 O62 C392 111.5(13) . . ?
O62 C392 C393 109.3(13) . . ?
O62 C392 H548 109.8 . . ?
C393 C392 H548 109.8 . . ?
O62 C392 H549 109.8 . . ?
C393 C392 H549 109.8 . . ?
H548 C392 H549 108.3 . . ?
O63 C393 C392 109.8(13) . . ?
O63 C393 H550 109.7 . . ?
C392 C393 H550 109.7 . . ?
O63 C393 H551 109.7 . . ?
C392 C393 H551 109.7 . . ?
H550 C393 H551 108.2 . . ?
C393 O63 C394 108.5(12) . . ?
O63 C394 C395 105.2(13) . . ?
O63 C394 H552 110.7 . . ?
C395 C394 H552 110.7 . . ?
O63 C394 H553 110.7 . . ?
C395 C394 H553 110.7 . . ?
H552 C394 H553 108.8 . . ?
O64 C395 C394 115.1(15) . . ?
O64 C395 H554 108.5 . . ?
C394 C395 H554 108.5 . . ?
O64 C395 H555 108.5 . . ?
C394 C395 H555 108.5 . . ?
H554 C395 H555 107.5 . . ?
C395 O64 C396 115.8(14) . . ?
O64 C396 H556 109.5 . . ?
O64 C396 H557 109.5 . . ?
H556 C396 H557 109.5 . . ?
O64 C396 H558 109.5 . . ?
H556 C396 H558 109.5 . . ?
H557 C396 H558 109.5 . . ?
C342 O65 C397 115(3) . . ?
O65 C397 C398 109.2(13) . . ?
O65 C397 H559 109.8 . . ?
C398 C397 H559 109.8 . . ?
O65 C397 H560 109.8 . . ?
C398 C397 H560 109.8 . . ?
H559 C397 H560 108.3 . . ?
O66 C398 C397 107.8(12) . . ?
O66 C398 H561 110.2 . . ?
C397 C398 H561 110.2 . . ?
O66 C398 H562 110.2 . . ?
C397 C398 H562 110.2 . . ?
H561 C398 H562 108.5 . . ?
C398 O66 C399 111.1(13) . . ?
O66 C399 C400 109.3(13) . . ?
O66 C399 H563 109.8 . . ?
C400 C399 H563 109.8 . . ?
O66 C399 H564 109.8 . . ?
C400 C399 H564 109.8 . . ?
H563 C399 H564 108.3 . . ?
O67 C400 C399 110.5(14) . . ?
O67 C400 H565 109.5 . . ?
C399 C400 H565 109.5 . . ?
O67 C400 H566 109.5 . . ?
C399 C400 H566 109.5 . . ?
H565 C400 H566 108.1 . . ?
C400 O67 C401 108.4(13) . . ?
O67 C401 C402 104.9(13) . . ?
O67 C401 H567 110.8 . . ?
C402 C401 H567 110.8 . . ?
O67 C401 H568 110.8 . . ?
C402 C401 H568 110.8 . . ?
H567 C401 H568 108.8 . . ?
O68 C402 C401 115.0(15) . . ?
O68 C402 H569 108.5 . . ?
C401 C402 H569 108.5 . . ?
O68 C402 H570 108.5 . . ?
C401 C402 H570 108.5 . . ?
H569 C402 H570 107.5 . . ?
C402 O68 C403 114.7(15) . . ?
O68 C403 H571 109.5 . . ?
O68 C403 H572 109.5 . . ?
H571 C403 H572 109.5 . . ?
O68 C403 H573 109.5 . . ?
H571 C403 H573 109.5 . . ?
H572 C403 H573 109.5 . . ?
C404 O69 C345 111(2) . . ?
O69 C404 C405 110.2(14) . . ?
O69 C404 H574 109.6 . . ?
C405 C404 H574 109.6 . . ?
O69 C404 H575 109.6 . . ?
C405 C404 H575 109.6 . . ?
H574 C404 H575 108.1 . . ?
O70 C405 C404 107.2(13) . . ?
O70 C405 H576 110.3 . . ?
C404 C405 H576 110.3 . . ?
O70 C405 H577 110.3 . . ?
C404 C405 H577 110.3 . . ?
H576 C405 H577 108.5 . . ?
C405 O70 C406 113.1(14) . . ?
O70 C406 C407 108.9(14) . . ?
O70 C406 H578 109.9 . . ?
C407 C406 H578 109.9 . . ?
O70 C406 H579 109.9 . . ?
C407 C406 H579 109.9 . . ?
H578 C406 H579 108.3 . . ?
O71 C407 C406 110.1(14) . . ?
O71 C407 H580 109.6 . . ?
C406 C407 H580 109.6 . . ?
O71 C407 H581 109.6 . . ?
C406 C407 H581 109.6 . . ?
H580 C407 H581 108.1 . . ?
C407 O71 C408 110.8(14) . . ?
O71 C408 C409 106.0(14) . . ?
O71 C408 H582 110.5 . . ?
C409 C408 H582 110.5 . . ?
O71 C408 H583 110.5 . . ?
C409 C408 H583 110.5 . . ?
H582 C408 H583 108.7 . . ?
O72 C409 C408 116.7(16) . . ?
O72 C409 H584 108.1 . . ?
C408 C409 H584 108.1 . . ?
O72 C409 H585 108.1 . . ?
C408 C409 H585 108.1 . . ?
H584 C409 H585 107.3 . . ?
C409 O72 C410 115.5(16) . . ?
O72 C410 H586 109.5 . . ?
O72 C410 H587 109.5 . . ?
H586 C410 H587 109.5 . . ?
O72 C410 H588 109.5 . . ?
H586 C410 H588 109.5 . . ?
H587 C410 H588 109.5 . . ?
C411 O73A C349 128(4) . . ?
O73A C411 C412 108.7(14) . . ?
O73A C411 H589 109.9 . . ?
C412 C411 H589 109.9 . . ?
O73A C411 H590 109.9 . . ?
C412 C411 H590 109.9 . . ?
H589 C411 H590 108.3 . . ?
O74A C412 C411 106.3(13) . . ?
O74A C412 H591 110.5 . . ?
C411 C412 H591 110.5 . . ?
O74A C412 H592 110.5 . . ?
C411 C412 H592 110.5 . . ?
H591 C412 H592 108.7 . . ?
C412 O74A C413 113.1(15) . . ?
O74A C413 C414 110.5(14) . . ?
O74A C413 H593 109.6 . . ?
C414 C413 H593 109.6 . . ?
O74A C413 H594 109.6 . . ?
C414 C413 H594 109.6 . . ?
H593 C413 H594 108.1 . . ?
O75A C414 C413 112.0(14) . . ?
O75A C414 H595 109.2 . . ?
C413 C414 H595 109.2 . . ?
O75A C414 H596 109.2 . . ?
C413 C414 H596 109.2 . . ?
H595 C414 H596 107.9 . . ?
C414 O75A C415 110.7(14) . . ?
O75A C415 C416 107.0(14) . . ?
O75A C415 H597 110.3 . . ?
C416 C415 H597 110.3 . . ?
O75A C415 H598 110.3 . . ?
C416 C415 H598 110.3 . . ?
H597 C415 H598 108.6 . . ?
O76A C416 C415 116.1(16) . . ?
O76A C416 H599 108.3 . . ?
C415 C416 H599 108.3 . . ?
O76A C416 H600 108.3 . . ?
C415 C416 H600 108.3 . . ?
H599 C416 H600 107.4 . . ?
C416 O76A C417 115.7(16) . . ?
O76A C417 H601 109.5 . . ?
O76A C417 H602 109.5 . . ?
H601 C417 H602 109.5 . . ?
O76A C417 H603 109.5 . . ?
H601 C417 H603 109.5 . . ?
H602 C417 H603 109.5 . . ?
C543 O73B C349 127(4) . . ?
O73B C543 C544 108.7(14) . . ?
O73B C543 H604 109.9 . . ?
C544 C543 H604 109.9 . . ?
O73B C543 H605 109.9 . . ?
C544 C543 H605 109.9 . . ?
H604 C543 H605 108.3 . . ?
O74B C544 C543 106.3(13) . . ?
O74B C544 H606 110.5 . . ?
C543 C544 H606 110.5 . . ?
O74B C544 H607 110.5 . . ?
C543 C544 H607 110.5 . . ?
H606 C544 H607 108.7 . . ?
C544 O74B C545 113.1(15) . . ?
O74B C545 C546 110.2(14) . . ?
O74B C545 H608 109.6 . . ?
C546 C545 H608 109.6 . . ?
O74B C545 H609 109.6 . . ?
C546 C545 H609 109.6 . . ?
H608 C545 H609 108.1 . . ?
O75B C546 C545 112.2(14) . . ?
O75B C546 H610 109.2 . . ?
C545 C546 H610 109.2 . . ?
O75B C546 H611 109.2 . . ?
C545 C546 H611 109.2 . . ?
H610 C546 H611 107.9 . . ?
C546 O75B C547 112.1(14) . . ?
O75B C547 C548 106.8(14) . . ?
O75B C547 H612 110.4 . . ?
C548 C547 H612 110.4 . . ?
O75B C547 H613 110.4 . . ?
C548 C547 H613 110.4 . . ?
H612 C547 H613 108.6 . . ?
O76B C548 C547 116.5(16) . . ?
O76B C548 H614 108.2 . . ?
C547 C548 H614 108.2 . . ?
O76B C548 H615 108.2 . . ?
C547 C548 H615 108.2 . . ?
H614 C548 H615 107.3 . . ?
C548 O76B C549 115.7(16) . . ?
O76B C549 H616 109.5 . . ?
O76B C549 H617 109.5 . . ?
H616 C549 H617 109.5 . . ?
O76B C549 H618 109.5 . . ?
H616 C549 H618 109.5 . . ?
H617 C549 H618 109.5 . . ?
C352 O77A C418 127(2) . . ?
O77A C418 C419 110.5(11) . . ?
O77A C418 H619 109.5 . . ?
C419 C418 H619 109.5 . . ?
O77A C418 H620 109.5 . . ?
C419 C418 H620 109.5 . . ?
H619 C418 H620 108.1 . . ?
O78A C419 C418 107.8(11) . . ?
O78A C419 H621 110.2 . . ?
C418 C419 H621 110.2 . . ?
O78A C419 H622 110.2 . . ?
C418 C419 H622 110.2 . . ?
H621 C419 H622 108.5 . . ?
C419 O78A C420 111.1(11) . . ?
O78A C420 C421 111.0(11) . . ?
O78A C420 H623 109.4 . . ?
C421 C420 H623 109.4 . . ?
O78A C420 H624 109.4 . . ?
C421 C420 H624 109.4 . . ?
H623 C420 H624 108.0 . . ?
O79A C421 C420 112.0(13) . . ?
O79A C421 H625 109.2 . . ?
C420 C421 H625 109.2 . . ?
O79A C421 H626 109.2 . . ?
C420 C421 H626 109.2 . . ?
H625 C421 H626 107.9 . . ?
C421 O79A C422 110.5(14) . . ?
O79A C422 C423 106.5(14) . . ?
O79A C422 H627 110.4 . . ?
C423 C422 H627 110.4 . . ?
O79A C422 H628 110.4 . . ?
C423 C422 H628 110.4 . . ?
H627 C422 H628 108.6 . . ?
O80A C423 C422 116.2(16) . . ?
O80A C423 H629 108.2 . . ?
C422 C423 H629 108.2 . . ?
O80A C423 H630 108.2 . . ?
C422 C423 H630 108.2 . . ?
H629 C423 H630 107.4 . . ?
C423 O80A C424 114.6(15) . . ?
O80A C424 H631 109.5 . . ?
O80A C424 H632 109.5 . . ?
H631 C424 H632 109.5 . . ?
O80A C424 H633 109.5 . . ?
H631 C424 H633 109.5 . . ?
H632 C424 H633 109.5 . . ?
C352 O77B C550 127(2) . . ?
O77B C550 C551 110.5(11) . . ?
O77B C550 H634 109.5 . . ?
C551 C550 H634 109.5 . . ?
O77B C550 H635 109.5 . . ?
C551 C550 H635 109.5 . . ?
H634 C550 H635 108.1 . . ?
O78B C551 C550 107.8(11) . . ?
O78B C551 H636 110.2 . . ?
C550 C551 H636 110.2 . . ?
O78B C551 H637 110.2 . . ?
C550 C551 H637 110.2 . . ?
H636 C551 H637 108.5 . . ?
C551 O78B C552 111.1(11) . . ?
O78B C552 C553 111.0(11) . . ?
O78B C552 H638 109.4 . . ?
C553 C552 H638 109.4 . . ?
O78B C552 H639 109.4 . . ?
C553 C552 H639 109.4 . . ?
H638 C552 H639 108.0 . . ?
O79B C553 C552 110.8(14) . . ?
O79B C553 H640 109.5 . . ?
C552 C553 H640 109.5 . . ?
O79B C553 H641 109.5 . . ?
C552 C553 H641 109.5 . . ?
H640 C553 H641 108.1 . . ?
C553 O79B C554 111.3(14) . . ?
O79B C554 C555 106.1(14) . . ?
O79B C554 H642 110.5 . . ?
C555 C554 H642 110.5 . . ?
O79B C554 H643 110.5 . . ?
C555 C554 H643 110.5 . . ?
H642 C554 H643 108.7 . . ?
O80B C555 C554 117.8(16) . . ?
O80B C555 H644 107.9 . . ?
C554 C555 H644 107.9 . . ?
O80B C555 H645 107.9 . . ?
C554 C555 H645 107.9 . . ?
H644 C555 H645 107.2 . . ?
C555 O80B C556 115.6(16) . . ?
O80B C556 H646 109.5 . . ?
O80B C556 H647 109.5 . . ?
H646 C556 H647 109.5 . . ?
O80B C556 H648 109.5 . . ?
H646 C556 H648 109.5 . . ?
H647 C556 H648 109.5 . . ?
C356 O81 C425 116.4(19) . . ?
O81 C425 C426 108.3(13) . . ?
O81 C425 H649 110.0 . . ?
C426 C425 H649 110.0 . . ?
O81 C425 H650 110.0 . . ?
C426 C425 H650 110.0 . . ?
H649 C425 H650 108.4 . . ?
O82 C426 C425 107.0(12) . . ?
O82 C426 H651 110.3 . . ?
C425 C426 H651 110.3 . . ?
O82 C426 H652 110.3 . . ?
C425 C426 H652 110.3 . . ?
H651 C426 H652 108.6 . . ?
C426 O82 C427 109.3(12) . . ?
O82 C427 C428 109.5(13) . . ?
O82 C427 H653 109.8 . . ?
C428 C427 H653 109.8 . . ?
O82 C427 H654 109.8 . . ?
C428 C427 H654 109.8 . . ?
H653 C427 H654 108.2 . . ?
O83 C428 C427 110.8(13) . . ?
O83 C428 H655 109.5 . . ?
C427 C428 H655 109.5 . . ?
O83 C428 H656 109.5 . . ?
C427 C428 H656 109.5 . . ?
H655 C428 H656 108.1 . . ?
C428 O83 C429 109.3(12) . . ?
O83 C429 C430 107.2(13) . . ?
O83 C429 H657 110.3 . . ?
C430 C429 H657 110.3 . . ?
O83 C429 H658 110.3 . . ?
C430 C429 H658 110.3 . . ?
H657 C429 H658 108.5 . . ?
O84 C430 C429 114.0(14) . . ?
O84 C430 H659 108.8 . . ?
C429 C430 H659 108.8 . . ?
O84 C430 H660 108.8 . . ?
C429 C430 H660 108.8 . . ?
H659 C430 H660 107.6 . . ?
C430 O84 C431 114.6(14) . . ?
O84 C431 H661 109.5 . . ?
O84 C431 H662 109.5 . . ?
H661 C431 H662 109.5 . . ?
O84 C431 H663 109.5 . . ?
H661 C431 H663 109.5 . . ?
H662 C431 H663 109.5 . . ?
C359 O85A C432 118(3) . . ?
O85A C432 C433 108.4(13) . . ?
O85A C432 H664 110.0 . . ?
C433 C432 H664 110.0 . . ?
O85A C432 H665 110.0 . . ?
C433 C432 H665 110.0 . . ?
H664 C432 H665 108.4 . . ?
O86A C433 C432 105.8(12) . . ?
O86A C433 H666 110.6 . . ?
C432 C433 H666 110.6 . . ?
O86A C433 H667 110.6 . . ?
C432 C433 H667 110.6 . . ?
H666 C433 H667 108.7 . . ?
C433 O86A C434 110.9(14) . . ?
O86A C434 C435 110.9(14) . . ?
O86A C434 H668 109.5 . . ?
C435 C434 H668 109.5 . . ?
O86A C434 H669 109.5 . . ?
C435 C434 H669 109.5 . . ?
H668 C434 H669 108.1 . . ?
O87A C435 C434 110.2(14) . . ?
O87A C435 H670 109.6 . . ?
C434 C435 H670 109.6 . . ?
O87A C435 H671 109.6 . . ?
C434 C435 H671 109.6 . . ?
H670 C435 H671 108.1 . . ?
C435 O87A C436 108.7(13) . . ?
O87A C436 C437 106.4(14) . . ?
O87A C436 H672 110.4 . . ?
C437 C436 H672 110.4 . . ?
O87A C436 H673 110.4 . . ?
C437 C436 H673 110.4 . . ?
H672 C436 H673 108.6 . . ?
O88A C437 C436 116.7(16) . . ?
O88A C437 H674 108.1 . . ?
C436 C437 H674 108.1 . . ?
O88A C437 H675 108.1 . . ?
C436 C437 H675 108.1 . . ?
H674 C437 H675 107.3 . . ?
C437 O88A C438 115.9(15) . . ?
O88A C438 H676 109.5 . . ?
O88A C438 H677 109.5 . . ?
H676 C438 H677 109.5 . . ?
O88A C438 H678 109.5 . . ?
H676 C438 H678 109.5 . . ?
H677 C438 H678 109.5 . . ?
C359 O85B C557 110(3) . . ?
O85B C557 C558 108.5(14) . . ?
O85B C557 H679 110.0 . . ?
C558 C557 H679 110.0 . . ?
O85B C557 H680 110.0 . . ?
C558 C557 H680 110.0 . . ?
H679 C557 H680 108.4 . . ?
O86B C558 C557 105.9(13) . . ?
O86B C558 H681 110.6 . . ?
C557 C558 H681 110.6 . . ?
O86B C558 H682 110.6 . . ?
C557 C558 H682 110.6 . . ?
H681 C558 H682 108.7 . . ?
C558 O86B C559 111.6(14) . . ?
O86B C559 C560 109.3(14) . . ?
O86B C559 H683 109.8 . . ?
C560 C559 H683 109.8 . . ?
O86B C559 H684 109.8 . . ?
C560 C559 H684 109.8 . . ?
H683 C559 H684 108.3 . . ?
O87B C560 C559 109.8(14) . . ?
O87B C560 H685 109.7 . . ?
C559 C560 H685 109.7 . . ?
O87B C560 H686 109.7 . . ?
C559 C560 H686 109.7 . . ?
H685 C560 H686 108.2 . . ?
C560 O87B C561 109.4(13) . . ?
O87B C561 C562 105.1(13) . . ?
O87B C561 H687 110.7 . . ?
C562 C561 H687 110.7 . . ?
O87B C561 H688 110.7 . . ?
C562 C561 H688 110.7 . . ?
H687 C561 H688 108.8 . . ?
O88B C562 C561 116.9(15) . . ?
O88B C562 H689 108.1 . . ?
C561 C562 H689 108.1 . . ?
O88B C562 H690 108.1 . . ?
C561 C562 H690 108.1 . . ?
H689 C562 H690 107.3 . . ?
C562 O88B C563 115.8(15) . . ?
O88B C563 H691 109.5 . . ?
O88B C563 H692 109.5 . . ?
H691 C563 H692 109.5 . . ?
O88B C563 H693 109.5 . . ?
H691 C563 H693 109.5 . . ?
H692 C563 H693 109.5 . . ?
C363 O89 C439 112.8(19) . . ?
O89 C439 C440 108.6(13) . . ?
O89 C439 H694 110.0 . . ?
C440 C439 H694 110.0 . . ?
O89 C439 H695 110.0 . . ?
C440 C439 H695 110.0 . . ?
H694 C439 H695 108.3 . . ?
O90 C440 C439 106.0(12) . . ?
O90 C440 H696 110.5 . . ?
C439 C440 H696 110.5 . . ?
O90 C440 H697 110.5 . . ?
C439 C440 H697 110.5 . . ?
H696 C440 H697 108.7 . . ?
C440 O90 C441 110.6(12) . . ?
O90 C441 C442 108.5(13) . . ?
O90 C441 H698 110.0 . . ?
C442 C441 H698 110.0 . . ?
O90 C441 H699 110.0 . . ?
C442 C441 H699 110.0 . . ?
H698 C441 H699 108.4 . . ?
O91 C442 C441 109.6(13) . . ?
O91 C442 H700 109.7 . . ?
C441 C442 H700 109.7 . . ?
O91 C442 H701 109.7 . . ?
C441 C442 H701 109.7 . . ?
H700 C442 H701 108.2 . . ?
C442 O91 C443 108.8(12) . . ?
O91 C443 C444 103.4(12) . . ?
O91 C443 H702 111.1 . . ?
C444 C443 H702 111.1 . . ?
O91 C443 H703 111.1 . . ?
C444 C443 H703 111.1 . . ?
H702 C443 H703 109.0 . . ?
O92 C444 C443 113.8(14) . . ?
O92 C444 H704 108.8 . . ?
C443 C444 H704 108.8 . . ?
O92 C444 H705 108.8 . . ?
C443 C444 H705 108.8 . . ?
H704 C444 H705 107.7 . . ?
C444 O92 C445 113.4(14) . . ?
O92 C445 H706 109.5 . . ?
O92 C445 H707 109.5 . . ?
H706 C445 H707 109.5 . . ?
O92 C445 H708 109.5 . . ?
H706 C445 H708 109.5 . . ?
H707 C445 H708 109.5 . . ?
C366 O93 C446 118(2) . . ?
O93 C446 C447 108.8(13) . . ?
O93 C446 H709 109.9 . . ?
C447 C446 H709 109.9 . . ?
O93 C446 H710 109.9 . . ?
C447 C446 H710 109.9 . . ?
H709 C446 H710 108.3 . . ?
O94 C447 C446 106.3(13) . . ?
O94 C447 H711 110.5 . . ?
C446 C447 H711 110.5 . . ?
O94 C447 H712 110.5 . . ?
C446 C447 H712 110.5 . . ?
H711 C447 H712 108.7 . . ?
C447 O94 C448 113.2(14) . . ?
O94 C448 C449 109.2(13) . . ?
O94 C448 H713 109.8 . . ?
C449 C448 H713 109.8 . . ?
O94 C448 H714 109.8 . . ?
C449 C448 H714 109.8 . . ?
H713 C448 H714 108.3 . . ?
O95 C449 C448 109.5(14) . . ?
O95 C449 H715 109.8 . . ?
C448 C449 H715 109.8 . . ?
O95 C449 H716 109.8 . . ?
C448 C449 H716 109.8 . . ?
H715 C449 H716 108.2 . . ?
C449 O95 C450 111.6(14) . . ?
O95 C450 C451 107.3(13) . . ?
O95 C450 H717 110.3 . . ?
C451 C450 H717 110.3 . . ?
O95 C450 H718 110.3 . . ?
C451 C450 H718 110.3 . . ?
H717 C450 H718 108.5 . . ?
O96 C451 C450 118.1(15) . . ?
O96 C451 H719 107.8 . . ?
C450 C451 H719 107.8 . . ?
O96 C451 H720 107.8 . . ?
C450 C451 H720 107.8 . . ?
H719 C451 H720 107.1 . . ?
C451 O96 C452 116.0(16) . . ?
O96 C452 H721 109.5 . . ?
O96 C452 H722 109.5 . . ?
H721 C452 H722 109.5 . . ?
O96 C452 H723 109.5 . . ?
H721 C452 H723 109.5 . . ?
H722 C452 H723 109.5 . . ?
O99 S1 O98 116.3(7) . . ?
O99 S1 O97 116.6(7) . . ?
O98 S1 O97 114.7(7) . . ?
O99 S1 C453 102.9(6) . . ?
O98 S1 C453 101.2(6) . . ?
O97 S1 C453 101.7(6) . . ?
F1 C453 F2 108.7(8) . . ?
F1 C453 F3 108.3(8) . . ?
F2 C453 F3 109.7(9) . . ?
F1 C453 S1 111.0(7) . . ?
F2 C453 S1 109.2(7) . . ?
F3 C453 S1 109.9(7) . . ?
O102 S2 O101 118.8(12) . . ?
O102 S2 O100 117.6(12) . . ?
O101 S2 O100 114.4(11) . . ?
O102 S2 C454 102.4(10) . . ?
O101 S2 C454 99.3(9) . . ?
O100 S2 C454 98.8(10) . . ?
F4 C454 F5 112.2(13) . . ?
F4 C454 F6 112.6(13) . . ?
F5 C454 F6 115.7(15) . . ?
F4 C454 S2 107.6(12) . . ?
F5 C454 S2 102.3(11) . . ?
F6 C454 S2 105.3(11) . . ?
O105 S3 O104 117.9(13) . . ?
O105 S3 O103 117.9(13) . . ?
O104 S3 O103 115.8(13) . . ?
O105 S3 C455 102.0(11) . . ?
O104 S3 C455 96.4(10) . . ?
O103 S3 C455 100.7(11) . . ?
F7 C455 F8 113.7(14) . . ?
F7 C455 F9 111.3(14) . . ?
F8 C455 F9 116.2(16) . . ?
F7 C455 S3 106.9(13) . . ?
F8 C455 S3 102.1(12) . . ?
F9 C455 S3 105.3(12) . . ?
O108 S4 O107 119.2(13) . . ?
O108 S4 O106 117.6(12) . . ?
O107 S4 O106 115.0(12) . . ?
O108 S4 C456 100.3(10) . . ?
O107 S4 C456 98.1(10) . . ?
O106 S4 C456 100.5(10) . . ?
F10 C456 F11 111.8(14) . . ?
F10 C456 F12 112.8(14) . . ?
F11 C456 F12 116.4(16) . . ?
F10 C456 S4 106.6(12) . . ?
F11 C456 S4 104.5(12) . . ?
F12 C456 S4 103.6(12) . . ?
O111 S5 O110 117.9(13) . . ?
O111 S5 O109 117.1(13) . . ?
O110 S5 O109 114.6(12) . . ?
O111 S5 C457 101.7(11) . . ?
O110 S5 C457 99.0(10) . . ?
O109 S5 C457 102.0(11) . . ?
F13 C457 F14 111.2(14) . . ?
F13 C457 F15 111.1(14) . . ?
F14 C457 F15 115.7(16) . . ?
F13 C457 S5 108.6(13) . . ?
F14 C457 S5 103.2(12) . . ?
F15 C457 S5 106.3(12) . . ?
O113 S6 O114 117.5(13) . . ?
O113 S6 O112 116.2(12) . . ?
O114 S6 O112 116.8(12) . . ?
O113 S6 C458 98.6(10) . . ?
O114 S6 C458 101.5(11) . . ?
O112 S6 C458 100.9(10) . . ?
F16 C458 F17 112.0(14) . . ?
F16 C458 F18 111.0(14) . . ?
F17 C458 F18 116.6(16) . . ?
F16 C458 S6 107.3(12) . . ?
F17 C458 S6 101.7(12) . . ?
F18 C458 S6 107.4(12) . . ?
O117 S7 O116 117.9(12) . . ?
O117 S7 O115 116.7(11) . . ?
O116 S7 O115 114.5(11) . . ?
O117 S7 C459 102.1(10) . . ?
O116 S7 C459 98.9(9) . . ?
O115 S7 C459 102.5(9) . . ?
F19 C459 F20 110.8(13) . . ?
F19 C459 F21 111.4(13) . . ?
F20 C459 F21 115.6(15) . . ?
F19 C459 S7 107.9(11) . . ?
F20 C459 S7 103.5(11) . . ?
F21 C459 S7 107.0(11) . . ?
O120 S8 O119 119.8(13) . . ?
O120 S8 O118 117.2(12) . . ?
O119 S8 O118 115.2(12) . . ?
O120 S8 C460 101.1(10) . . ?
O119 S8 C460 96.8(10) . . ?
O118 S8 C460 100.3(10) . . ?
F22 C460 F23 112.0(13) . . ?
F22 C460 F24 111.1(13) . . ?
F23 C460 F24 118.2(16) . . ?
F22 C460 S8 107.7(12) . . ?
F23 C460 S8 101.2(11) . . ?
F24 C460 S8 105.4(12) . . ?
O123 S9 O122 117.7(13) . . ?
O123 S9 O121 117.4(13) . . ?
O122 S9 O121 114.3(13) . . ?
O123 S9 C461 102.3(11) . . ?
O122 S9 C461 98.4(11) . . ?
O121 S9 C461 102.1(11) . . ?
F25 C461 F26 111.2(14) . . ?
F25 C461 F27 109.7(14) . . ?
F26 C461 F27 115.8(16) . . ?
F25 C461 S9 108.3(13) . . ?
F26 C461 S9 104.5(12) . . ?
F27 C461 S9 106.9(12) . . ?
O126 S10 O125 117.8(14) . . ?
O126 S10 O124 117.3(13) . . ?
O125 S10 O124 114.4(13) . . ?
O126 S10 C462 102.2(11) . . ?
O125 S10 C462 99.0(11) . . ?
O124 S10 C462 101.4(11) . . ?
F28 C462 F29 111.1(14) . . ?
F28 C462 F30 110.5(14) . . ?
F29 C462 F30 115.5(16) . . ?
F28 C462 S10 108.6(13) . . ?
F29 C462 S10 104.1(12) . . ?
F30 C462 S10 106.6(13) . . ?
O129 S11 O128 117.4(13) . . ?
O129 S11 O127 118.4(13) . . ?
O128 S11 O127 115.1(13) . . ?
O129 S11 C463 102.1(11) . . ?
O128 S11 C463 98.5(11) . . ?
O127 S11 C463 99.7(11) . . ?
F31 C463 F32 112.6(14) . . ?
F31 C463 F33 111.9(14) . . ?
F32 C463 F33 115.7(16) . . ?
F31 C463 S11 107.4(13) . . ?
F32 C463 S11 102.8(12) . . ?
F33 C463 S11 105.4(12) . . ?
O132 S12 O131 117.9(13) . . ?
O132 S12 O130 117.6(13) . . ?
O131 S12 O130 114.0(12) . . ?
O132 S12 C464 102.2(11) . . ?
O131 S12 C464 98.9(11) . . ?
O130 S12 C464 101.5(11) . . ?
F34 C464 F35 111.1(14) . . ?
F34 C464 F36 110.6(14) . . ?
F35 C464 F36 114.8(16) . . ?
F34 C464 S12 107.9(13) . . ?
F35 C464 S12 104.6(12) . . ?
F36 C464 S12 107.4(12) . . ?
O135 S13 O134 117.0(13) . . ?
O135 S13 O133 119.0(13) . . ?
O134 S13 O133 113.3(13) . . ?
O135 S13 C465 103.2(11) . . ?
O134 S13 C465 98.2(11) . . ?
O133 S13 C465 101.6(11) . . ?
F37 C465 F38 112.5(14) . . ?
F37 C465 F39 109.3(14) . . ?
F38 C465 F39 114.8(16) . . ?
F37 C465 S13 108.7(13) . . ?
F38 C465 S13 104.8(12) . . ?
F39 C465 S13 106.3(12) . . ?
O138 S14 O137 117.6(14) . . ?
O138 S14 O136 117.7(13) . . ?
O137 S14 O136 114.0(13) . . ?
O138 S14 C466 101.7(11) . . ?
O137 S14 C466 99.1(11) . . ?
O136 S14 C466 102.2(11) . . ?
F40 C466 F41 110.2(14) . . ?
F40 C466 F42 110.4(14) . . ?
F41 C466 F42 115.6(16) . . ?
F40 C466 S14 108.7(13) . . ?
F41 C466 S14 104.6(12) . . ?
F42 C466 S14 106.9(12) . . ?
O140 S15 O141 117.9(13) . . ?
O140 S15 O139 115.6(13) . . ?
O141 S15 O139 116.8(13) . . ?
O140 S15 C467 99.0(11) . . ?
O141 S15 C467 101.1(11) . . ?
O139 S15 C467 101.4(10) . . ?
F43 C467 F44 110.1(14) . . ?
F43 C467 F45 111.6(14) . . ?
F44 C467 F45 116.1(16) . . ?
F43 C467 S15 107.2(13) . . ?
F44 C467 S15 104.5(12) . . ?
F45 C467 S15 106.6(12) . . ?
O144 S16 O143 117.8(13) . . ?
O144 S16 O142 119.0(12) . . ?
O143 S16 O142 114.8(12) . . ?
O144 S16 C468 102.2(11) . . ?
O143 S16 C468 97.3(10) . . ?
O142 S16 C468 99.6(11) . . ?
F46 C468 F47 114.6(14) . . ?
F46 C468 F48 110.9(14) . . ?
F47 C468 F48 116.4(16) . . ?
F46 C468 S16 105.5(12) . . ?
F47 C468 S16 103.4(12) . . ?
F48 C468 S16 104.5(12) . . ?
O147 S17 O146 117.6(13) . . ?
O147 S17 O145 117.7(13) . . ?
O146 S17 O145 114.1(12) . . ?
O147 S17 C469 102.7(11) . . ?
O146 S17 C469 98.4(10) . . ?
O145 S17 C469 101.8(11) . . ?
F49 C469 F50 111.1(14) . . ?
F49 C469 F51 110.3(14) . . ?
F50 C469 F51 115.8(16) . . ?
F49 C469 S17 110.3(13) . . ?
F50 C469 S17 103.5(12) . . ?
F51 C469 S17 105.3(12) . . ?
O150 S18 O149 117.4(13) . . ?
O150 S18 O148 118.8(13) . . ?
O149 S18 O148 114.4(13) . . ?
O150 S18 C470 101.6(11) . . ?
O149 S18 C470 98.4(11) . . ?
O148 S18 C470 100.9(11) . . ?
F52 C470 F53 113.2(14) . . ?
F52 C470 F54 110.3(14) . . ?
F53 C470 F54 116.0(16) . . ?
F52 C470 S18 107.5(13) . . ?
F53 C470 S18 103.5(12) . . ?
F54 C470 S18 105.4(12) . . ?
O153 S19 O152 118.3(14) . . ?
O153 S19 O151 118.4(13) . . ?
O152 S19 O151 113.8(13) . . ?
O153 S19 C471 101.6(11) . . ?
O152 S19 C471 98.2(11) . . ?
O151 S19 C471 101.2(11) . . ?
F55 C471 F56 111.4(14) . . ?
F55 C471 F57 111.3(14) . . ?
F56 C471 F57 116.1(16) . . ?
F55 C471 S19 107.4(13) . . ?
F56 C471 S19 103.5(12) . . ?
F57 C471 S19 106.4(12) . . ?
O156 S20 O155 117.8(14) . . ?
O156 S20 O154 117.4(13) . . ?
O155 S20 O154 114.4(13) . . ?
O156 S20 C472 101.9(11) . . ?
O155 S20 C472 98.9(11) . . ?
O154 S20 C472 101.6(11) . . ?
F58 C472 F59 111.0(14) . . ?
F58 C472 F60 110.6(14) . . ?
F59 C472 F60 115.7(16) . . ?
F58 C472 S20 108.4(13) . . ?
F59 C472 S20 104.0(12) . . ?
F60 C472 S20 106.6(13) . . ?
O159 S21 O158 118.0(14) . . ?
O159 S21 O157 117.2(13) . . ?
O158 S21 O157 114.2(13) . . ?
O159 S21 C473 102.1(11) . . ?
O158 S21 C473 99.7(11) . . ?
O157 S21 C473 101.0(11) . . ?
F61 C473 F62 110.9(14) . . ?
F61 C473 F63 111.0(14) . . ?
F62 C473 F63 115.2(16) . . ?
F61 C473 S21 109.4(13) . . ?
F62 C473 S21 103.5(12) . . ?
F63 C473 S21 106.4(12) . . ?
O162 S22 O161 117.6(14) . . ?
O162 S22 O160 117.6(13) . . ?
O161 S22 O160 114.3(13) . . ?
O162 S22 C474 102.2(11) . . ?
O161 S22 C474 99.0(11) . . ?
O160 S22 C474 101.3(11) . . ?
F64 C474 F65 111.3(14) . . ?
F64 C474 F66 110.4(14) . . ?
F65 C474 F66 115.5(16) . . ?
F64 C474 S22 108.5(13) . . ?
F65 C474 S22 104.1(12) . . ?
F66 C474 S22 106.6(13) . . ?
O165 S23 O164 117.3(13) . . ?
O165 S23 O163 117.3(13) . . ?
O164 S23 O163 115.4(13) . . ?
O165 S23 C475 101.4(11) . . ?
O164 S23 C475 98.7(11) . . ?
O163 S23 C475 101.8(11) . . ?
F67 C475 F68 110.1(14) . . ?
F67 C475 F69 110.8(14) . . ?
F68 C475 F69 117.1(16) . . ?
F67 C475 S23 108.5(13) . . ?
F68 C475 S23 103.0(12) . . ?
F69 C475 S23 106.7(12) . . ?
O168 S24 O167 118.0(14) . . ?
O168 S24 O166 117.0(13) . . ?
O167 S24 O166 114.7(13) . . ?
O168 S24 C476 102.0(11) . . ?
O167 S24 C476 99.1(11) . . ?
O166 S24 C476 101.3(11) . . ?
F70 C476 F71 110.7(14) . . ?
F70 C476 F72 111.0(14) . . ?
F71 C476 F72 115.5(16) . . ?
F70 C476 S24 108.8(13) . . ?
F71 C476 S24 103.5(12) . . ?
F72 C476 S24 106.9(13) . . ?
O171 S25 O170 117.6(14) . . ?
O171 S25 O169 117.1(13) . . ?
O170 S25 O169 115.2(13) . . ?
O171 S25 C477 102.0(11) . . ?
O170 S25 C477 99.1(11) . . ?
O169 S25 C477 101.0(11) . . ?
F73 C477 F74 110.8(14) . . ?
F73 C477 F75 111.3(14) . . ?
F74 C477 F75 115.2(16) . . ?
F73 C477 S25 108.7(13) . . ?
F74 C477 S25 103.7(12) . . ?
F75 C477 S25 106.6(12) . . ?
O174 S26 O173 118.1(14) . . ?
O174 S26 O172 117.6(13) . . ?
O173 S26 O172 113.9(13) . . ?
O174 S26 C478 102.3(11) . . ?
O173 S26 C478 98.8(11) . . ?
O172 S26 C478 101.3(11) . . ?
F76 C478 F77 111.0(14) . . ?
F76 C478 F78 110.7(14) . . ?
F77 C478 F78 115.6(16) . . ?
F76 C478 S26 108.2(13) . . ?
F77 C478 S26 104.2(12) . . ?
F78 C478 S26 106.5(12) . . ?
O177 S27 O176 118.5(14) . . ?
O177 S27 O175 117.2(13) . . ?
O176 S27 O175 114.1(13) . . ?
O177 S27 C479 102.5(11) . . ?
O176 S27 C479 98.6(11) . . ?
O175 S27 C479 101.0(11) . . ?
F79 C479 F80 111.3(14) . . ?
F79 C479 F81 110.7(14) . . ?
F80 C479 F81 115.6(16) . . ?
F79 C479 S27 108.4(13) . . ?
F80 C479 S27 103.8(12) . . ?
F81 C479 S27 106.4(12) . . ?
O180 S28 O179 117.9(14) . . ?
O180 S28 O178 117.0(13) . . ?
O179 S28 O178 114.5(13) . . ?
O180 S28 C480 102.2(11) . . ?
O179 S28 C480 99.4(11) . . ?
O178 S28 C480 101.3(11) . . ?
F82 C480 F83 110.6(14) . . ?
F82 C480 F84 110.5(14) . . ?
F83 C480 F84 115.6(16) . . ?
F82 C480 S28 108.8(13) . . ?
F83 C480 S28 104.1(12) . . ?
F84 C480 S28 106.7(12) . . ?
O183 S29 O182 117.8(14) . . ?
O183 S29 O181 117.8(13) . . ?
O182 S29 O181 114.0(13) . . ?
O183 S29 C481 102.4(11) . . ?
O182 S29 C481 98.6(11) . . ?
O181 S29 C481 101.5(11) . . ?
F85 C481 F86 111.4(14) . . ?
F85 C481 F87 110.0(14) . . ?
F86 C481 F87 115.8(16) . . ?
F85 C481 S29 108.4(13) . . ?
F86 C481 S29 104.2(12) . . ?
F87 C481 S29 106.5(13) . . ?
O186 S30 O185 117.6(14) . . ?
O186 S30 O184 117.5(13) . . ?
O185 S30 O184 114.5(13) . . ?
O186 S30 C482 102.6(11) . . ?
O185 S30 C482 98.8(11) . . ?
O184 S30 C482 101.1(11) . . ?
F88 C482 F89 111.6(14) . . ?
F88 C482 F90 110.1(14) . . ?
F89 C482 F90 115.6(16) . . ?
F88 C482 S30 109.1(13) . . ?
F89 C482 S30 103.7(12) . . ?
F90 C482 S30 106.3(12) . . ?
O189 S31 O188 117.5(14) . . ?
O189 S31 O187 117.8(13) . . ?
O188 S31 O187 114.4(13) . . ?
O189 S31 C483 102.4(11) . . ?
O188 S31 C483 98.9(11) . . ?
O187 S31 C483 101.1(11) . . ?
F91 C483 F92 111.3(15) . . ?
F91 C483 F93 110.8(14) . . ?
F92 C483 F93 115.3(16) . . ?
F91 C483 S31 108.3(13) . . ?
F92 C483 S31 103.9(12) . . ?
F93 C483 S31 106.6(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N19 1.997(15) . ?
Pd1 N1 2.000(15) . ?
Pd1 N2 2.013(14) . ?
Pd1 N20 2.042(15) . ?
Pd2 N4 2.013(15) . ?
Pd2 N5 2.025(16) . ?
Pd2 N3 2.030(16) . ?
Pd2 N6 2.046(16) . ?
Pd3 N9 1.983(17) . ?
Pd3 N7 1.988(17) . ?
Pd3 N10 1.994(16) . ?
Pd3 N8 2.018(16) . ?
Pd4 N14 1.998(15) . ?
Pd4 N12 2.024(15) . ?
Pd4 N13 2.057(15) . ?
Pd4 N11 2.067(15) . ?
Pd5 N17 1.961(16) . ?
Pd5 N15 2.004(16) . ?
Pd5 N16 2.015(16) . ?
Pd5 N18 2.032(15) . ?
C1 C15 1.535(7) . ?
C1 C9 1.536(7) . ?
C1 C3 1.539(7) . ?
C1 H1 1.0000 . ?
C2 C8 1.537(7) . ?
C2 C20 1.537(7) . ?
C2 C14 1.538(7) . ?
C2 H2 1.0000 . ?
C3 C8 1.354(7) . ?
C3 C4 1.402(7) . ?
C4 C5 1.398(7) . ?
C4 H3 0.9500 . ?
C5 C6 1.348(7) . ?
C5 N1 1.460(9) . ?
C6 C7 1.393(7) . ?
C6 N2 1.439(8) . ?
C7 C8 1.389(7) . ?
C7 H4 0.9500 . ?
N1 H5 0.9100 . ?
N1 H6 0.9100 . ?
N2 H7 0.9100 . ?
N2 H8 0.9100 . ?
C9 C14 1.355(7) . ?
C9 C10 1.401(7) . ?
C10 C11 1.400(7) . ?
C10 H9 0.9500 . ?
C11 C12 1.359(7) . ?
C11 N3 1.463(9) . ?
C12 C13 1.397(7) . ?
C12 N4 1.468(9) . ?
C13 C14 1.395(7) . ?
C13 H10 0.9500 . ?
N3 H11 0.9100 . ?
N3 H12 0.9100 . ?
N4 H13 0.9100 . ?
N4 H14 0.9100 . ?
C15 C20 1.347(7) . ?
C15 C16 1.410(7) . ?
C16 C17 1.385(7) . ?
C16 H15 0.9500 . ?
C17 C18 1.368(7) . ?
C17 H16 0.9500 . ?
C18 C19 1.404(7) . ?
C18 H17 0.9500 . ?
C19 C20 1.399(7) . ?
C19 H18 0.9500 . ?
C21 C29 1.540(7) . ?
C21 C23 1.542(7) . ?
C21 C35 1.543(7) . ?
C21 H19 1.0000 . ?
C22 C40 1.539(7) . ?
C22 C28 1.539(7) . ?
C22 C34 1.539(7) . ?
C22 H20 1.0000 . ?
C23 C28 1.343(10) . ?
C23 C24 1.410(10) . ?
C24 C25 1.409(10) . ?
C24 H21 0.9500 . ?
C25 C26 1.334(10) . ?
C25 N5 1.469(10) . ?
C26 C27 1.390(10) . ?
C26 N6 1.443(10) . ?
C27 C28 1.392(10) . ?
C27 H22 0.9500 . ?
N5 H23 0.9100 . ?
N5 H24 0.9100 . ?
N6 H25 0.9100 . ?
N6 H26 0.9100 . ?
C29 C34 1.342(10) . ?
C29 C30 1.410(10) . ?
C30 C31 1.412(10) . ?
C30 H27 0.9500 . ?
C31 C32 1.348(10) . ?
C31 N7 1.472(10) . ?
C32 C33 1.402(10) . ?
C32 N8 1.477(10) . ?
C33 C34 1.402(10) . ?
C33 H28 0.9500 . ?
N7 H29 0.9100 . ?
N7 H30 0.9100 . ?
N8 H31 0.9100 . ?
N8 H32 0.9100 . ?
C35 C40 1.330(10) . ?
C35 C36 1.420(10) . ?
C36 C37 1.385(10) . ?
C36 H33 0.9500 . ?
C37 C38 1.359(11) . ?
C37 H34 0.9500 . ?
C38 C39 1.421(10) . ?
C38 H35 0.9500 . ?
C39 C40 1.412(10) . ?
C39 H36 0.9500 . ?
C41 C55 1.539(7) . ?
C41 C43 1.543(7) . ?
C41 C49 1.544(7) . ?
C41 H37 1.0000 . ?
C42 C54 1.539(7) . ?
C42 C60 1.543(7) . ?
C42 C48 1.545(7) . ?
C42 H38 1.0000 . ?
C43 C48 1.348(10) . ?
C43 C44 1.411(10) . ?
C44 C45 1.409(10) . ?
C44 H39 0.9500 . ?
C45 C46 1.333(10) . ?
C45 N9 1.469(10) . ?
C46 C47 1.395(10) . ?
C46 N10 1.444(10) . ?
C47 C48 1.390(10) . ?
C47 H40 0.9500 . ?
N9 H41 0.9100 . ?
N9 H42 0.9100 . ?
N10 H43 0.9100 . ?
N10 H44 0.9100 . ?
C49 C54 1.341(10) . ?
C49 C50 1.407(10) . ?
C50 C51 1.413(10) . ?
C50 H45 0.9500 . ?
C51 C52 1.347(10) . ?
C51 N11 1.466(10) . ?
C52 C53 1.401(10) . ?
C52 N12 1.475(10) . ?
C53 C54 1.398(10) . ?
C53 H46 0.9500 . ?
N11 H47 0.9100 . ?
N11 H48 0.9100 . ?
N12 H49 0.9100 . ?
N12 H50 0.9100 . ?
C55 C60 1.333(10) . ?
C55 C56 1.422(10) . ?
C56 C57 1.387(10) . ?
C56 H51 0.9500 . ?
C57 C58 1.363(11) . ?
C57 H52 0.9500 . ?
C58 C59 1.417(10) . ?
C58 H53 0.9500 . ?
C59 C60 1.408(10) . ?
C59 H54 0.9500 . ?
C61 C75 1.539(7) . ?
C61 C69 1.544(7) . ?
C61 C63 1.547(7) . ?
C61 H55 1.0000 . ?
C62 C74 1.538(7) . ?
C62 C80 1.543(7) . ?
C62 C68 1.545(7) . ?
C62 H56 1.0000 . ?
C63 C68 1.344(10) . ?
C63 C64 1.411(10) . ?
C64 C65 1.406(10) . ?
C64 H57 0.9500 . ?
C65 C66 1.333(10) . ?
C65 N13 1.474(10) . ?
C66 C67 1.395(10) . ?
C66 N14 1.447(10) . ?
C67 C68 1.393(10) . ?
C67 H58 0.9500 . ?
N13 H59 0.9100 . ?
N13 H60 0.9100 . ?
N14 H61 0.9100 . ?
N14 H62 0.9100 . ?
C69 C74 1.344(10) . ?
C69 C70 1.407(10) . ?
C70 C71 1.406(10) . ?
C70 H63 0.9500 . ?
C71 C72 1.350(10) . ?
C71 N15 1.467(10) . ?
C72 C73 1.401(10) . ?
C72 N16 1.478(10) . ?
C73 C74 1.400(10) . ?
C73 H64 0.9500 . ?
N15 H65 0.9100 . ?
N15 H66 0.9100 . ?
N16 H67 0.9100 . ?
N16 H68 0.9100 . ?
C75 C80 1.332(10) . ?
C75 C76 1.421(10) . ?
C76 C77 1.387(10) . ?
C76 H69 0.9500 . ?
C77 C78 1.360(11) . ?
C77 H70 0.9500 . ?
C78 C79 1.419(10) . ?
C78 H71 0.9500 . ?
C79 C80 1.406(10) . ?
C79 H72 0.9500 . ?
C81 C89 1.539(7) . ?
C81 C95 1.543(7) . ?
C81 C83 1.544(7) . ?
C81 H73 1.0000 . ?
C82 C88 1.540(7) . ?
C82 C100 1.543(7) . ?
C82 C94 1.544(7) . ?
C82 H74 1.0000 . ?
C83 C88 1.348(10) . ?
C83 C84 1.408(10) . ?
C84 C85 1.408(10) . ?
C84 H75 0.9500 . ?
C85 C86 1.337(10) . ?
C85 N17 1.473(10) . ?
C86 C87 1.385(10) . ?
C86 N18 1.447(10) . ?
C87 C88 1.393(10) . ?
C87 H76 0.9500 . ?
N17 H77 0.9100 . ?
N17 H78 0.9100 . ?
N18 H79 0.9100 . ?
N18 H80 0.9100 . ?
C89 C94 1.342(10) . ?
C89 C90 1.404(10) . ?
C90 C91 1.412(10) . ?
C90 H81 0.9500 . ?
C91 C92 1.346(10) . ?
C91 N19 1.468(10) . ?
C92 C93 1.402(10) . ?
C92 N20 1.479(10) . ?
C93 C94 1.395(10) . ?
C93 H82 0.9500 . ?
N19 H83 0.9100 . ?
N19 H84 0.9100 . ?
N20 H85 0.9100 . ?
N20 H86 0.9100 . ?
C95 C100 1.330(10) . ?
C95 C96 1.421(10) . ?
C96 C97 1.387(10) . ?
C96 H87 0.9500 . ?
C97 C98 1.358(11) . ?
C97 H88 0.9500 . ?
C98 C99 1.412(10) . ?
C98 H89 0.9500 . ?
C99 C100 1.407(10) . ?
C99 H90 0.9500 . ?
Pd6 N22 1.984(15) . ?
Pd6 N40 1.992(15) . ?
Pd6 N39 2.018(15) . ?
Pd6 N21 2.046(15) . ?
Pd7 N23 1.969(16) . ?
Pd7 N25 1.974(15) . ?
Pd7 N26 1.975(16) . ?
Pd7 N24 2.040(15) . ?
Pd8 N27 2.003(17) . ?
Pd8 N29 2.005(17) . ?
Pd8 N28 2.036(18) . ?
Pd8 N30 2.045(16) . ?
Pd9 N31 1.987(17) . ?
Pd9 N33 2.007(16) . ?
Pd9 N32 2.046(17) . ?
Pd9 N34 2.047(16) . ?
Pd10 N35 1.968(16) . ?
Pd10 N38 1.970(17) . ?
Pd10 N37 2.001(16) . ?
Pd10 N36 2.031(16) . ?
C101 C115 1.540(7) . ?
C101 C109 1.543(7) . ?
C101 C103 1.545(7) . ?
C101 H91 1.0000 . ?
C102 C114 1.540(7) . ?
C102 C108 1.540(7) . ?
C102 C120 1.541(7) . ?
C102 H92 1.0000 . ?
C103 C108 1.345(10) . ?
C103 C104 1.412(10) . ?
C104 C105 1.404(10) . ?
C104 H93 0.9500 . ?
C105 C106 1.329(10) . ?
C105 N21 1.465(10) . ?
C106 C107 1.395(10) . ?
C106 N22 1.441(10) . ?
C107 C108 1.392(10) . ?
C107 H94 0.9500 . ?
N21 H95 0.9100 . ?
N21 H96 0.9100 . ?
N22 H97 0.9100 . ?
N22 H98 0.9100 . ?
C109 C114 1.343(10) . ?
C109 C110 1.410(10) . ?
C110 C111 1.410(10) . ?
C110 H99 0.9500 . ?
C111 C112 1.347(10) . ?
C111 N23 1.475(10) . ?
C112 C113 1.399(10) . ?
C112 N24 1.472(10) . ?
C113 C114 1.395(10) . ?
C113 H100 0.9500 . ?
N23 H101 0.9100 . ?
N23 H102 0.9100 . ?
N24 H103 0.9100 . ?
N24 H104 0.9100 . ?
C115 C120 1.330(10) . ?
C115 C116 1.420(10) . ?
C116 C117 1.386(10) . ?
C116 H105 0.9500 . ?
C117 C118 1.360(11) . ?
C117 H106 0.9500 . ?
C118 C119 1.414(10) . ?
C118 H107 0.9500 . ?
C119 C120 1.410(10) . ?
C119 H108 0.9500 . ?
C121 C129 1.540(7) . ?
C121 C135 1.542(7) . ?
C121 C123 1.542(7) . ?
C121 H109 1.0000 . ?
C122 C134 1.540(7) . ?
C122 C128 1.540(7) . ?
C122 C140 1.543(7) . ?
C122 H110 1.0000 . ?
C123 C128 1.346(10) . ?
C123 C124 1.412(10) . ?
C124 C125 1.409(10) . ?
C124 H111 0.9500 . ?
C125 C126 1.334(10) . ?
C125 N25 1.472(10) . ?
C126 C127 1.394(10) . ?
C126 N26 1.448(10) . ?
C127 C128 1.395(10) . ?
C127 H112 0.9500 . ?
N25 H113 0.9100 . ?
N25 H114 0.9100 . ?
N26 H115 0.9100 . ?
N26 H116 0.9100 . ?
C129 C134 1.343(10) . ?
C129 C130 1.406(10) . ?
C130 C131 1.408(10) . ?
C130 H117 0.9500 . ?
C131 C132 1.350(10) . ?
C131 N27 1.467(10) . ?
C132 C133 1.401(10) . ?
C132 N28 1.480(10) . ?
C133 C134 1.396(10) . ?
C133 H118 0.9500 . ?
N27 H119 0.9100 . ?
N27 H120 0.9100 . ?
N28 H121 0.9100 . ?
N28 H122 0.9100 . ?
C135 C140 1.331(10) . ?
C135 C136 1.423(10) . ?
C136 C137 1.384(10) . ?
C136 H123 0.9500 . ?
C137 C138 1.358(11) . ?
C137 H124 0.9500 . ?
C138 C139 1.415(10) . ?
C138 H125 0.9500 . ?
C139 C140 1.407(10) . ?
C139 H126 0.9500 . ?
C141 C155 1.538(7) . ?
C141 C149 1.541(7) . ?
C141 C143 1.541(7) . ?
C141 H127 1.0000 . ?
C142 C148 1.541(7) . ?
C142 C154 1.541(7) . ?
C142 C160 1.543(7) . ?
C142 H128 1.0000 . ?
C143 C148 1.343(10) . ?
C143 C144 1.412(10) . ?
C144 C145 1.405(10) . ?
C144 H129 0.9500 . ?
C145 C146 1.334(10) . ?
C145 N29 1.469(10) . ?
C146 C147 1.392(10) . ?
C146 N30 1.446(10) . ?
C147 C148 1.391(10) . ?
C147 H130 0.9500 . ?
N29 H131 0.9100 . ?
N29 H132 0.9100 . ?
N30 H133 0.9100 . ?
N30 H134 0.9100 . ?
C149 C154 1.342(10) . ?
C149 C150 1.409(10) . ?
C150 C151 1.411(10) . ?
C150 H135 0.9500 . ?
C151 C152 1.348(10) . ?
C151 N31 1.470(10) . ?
C152 C153 1.402(10) . ?
C152 N32 1.477(10) . ?
C153 C154 1.402(10) . ?
C153 H136 0.9500 . ?
N31 H137 0.9100 . ?
N31 H138 0.9100 . ?
N32 H139 0.9100 . ?
N32 H140 0.9100 . ?
C155 C160 1.328(10) . ?
C155 C156 1.420(10) . ?
C156 C157 1.383(10) . ?
C156 H141 0.9500 . ?
C157 C158 1.361(11) . ?
C157 H142 0.9500 . ?
C158 C159 1.411(10) . ?
C158 H143 0.9500 . ?
C159 C160 1.410(10) . ?
C159 H144 0.9500 . ?
C161 C175 1.541(7) . ?
C161 C169 1.542(7) . ?
C161 C163 1.542(7) . ?
C161 H145 1.0000 . ?
C162 C168 1.540(7) . ?
C162 C174 1.541(7) . ?
C162 C180 1.545(7) . ?
C162 H146 1.0000 . ?
C163 C168 1.347(10) . ?
C163 C164 1.415(10) . ?
C164 C165 1.408(10) . ?
C164 H147 0.9500 . ?
C165 C166 1.332(10) . ?
C165 N33 1.468(10) . ?
C166 C167 1.393(10) . ?
C166 N34 1.445(10) . ?
C167 C168 1.391(10) . ?
C167 H148 0.9500 . ?
N33 H149 0.9100 . ?
N33 H150 0.9100 . ?
N34 H151 0.9100 . ?
N34 H152 0.9100 . ?
C169 C174 1.340(10) . ?
C169 C170 1.407(10) . ?
C170 C171 1.409(10) . ?
C170 H153 0.9500 . ?
C171 C172 1.348(10) . ?
C171 N35 1.469(10) . ?
C172 C173 1.399(10) . ?
C172 N36 1.481(10) . ?
C173 C174 1.398(10) . ?
C173 H154 0.9500 . ?
N35 H155 0.9100 . ?
N35 H156 0.9100 . ?
N36 H157 0.9100 . ?
N36 H158 0.9100 . ?
C175 C180 1.329(10) . ?
C175 C176 1.424(10) . ?
C176 C177 1.383(10) . ?
C176 H159 0.9500 . ?
C177 C178 1.361(11) . ?
C177 H160 0.9500 . ?
C178 C179 1.413(10) . ?
C178 H161 0.9500 . ?
C179 C180 1.411(10) . ?
C179 H162 0.9500 . ?
C181 C183 1.541(7) . ?
C181 C195 1.541(7) . ?
C181 C189 1.547(7) . ?
C181 H163 1.0000 . ?
C182 C188 1.538(7) . ?
C182 C194 1.542(7) . ?
C182 C200 1.543(7) . ?
C182 H164 1.0000 . ?
C183 C188 1.345(10) . ?
C183 C184 1.410(10) . ?
C184 C185 1.405(10) . ?
C184 H165 0.9500 . ?
C185 C186 1.332(10) . ?
C185 N37 1.467(10) . ?
C186 C187 1.388(10) . ?
C186 N38 1.453(10) . ?
C187 C188 1.390(10) . ?
C187 H166 0.9500 . ?
N37 H167 0.9100 . ?
N37 H168 0.9100 . ?
N38 H169 0.9100 . ?
N38 H170 0.9100 . ?
C189 C194 1.343(10) . ?
C189 C190 1.408(10) . ?
C190 C191 1.413(10) . ?
C190 H171 0.9500 . ?
C191 C192 1.348(10) . ?
C191 N39 1.469(10) . ?
C192 C193 1.402(10) . ?
C192 N40 1.477(10) . ?
C193 C194 1.398(10) . ?
C193 H172 0.9500 . ?
N39 H173 0.9100 . ?
N39 H174 0.9100 . ?
N40 H175 0.9100 . ?
N40 H176 0.9100 . ?
C195 C200 1.331(10) . ?
C195 C196 1.421(10) . ?
C196 C197 1.387(10) . ?
C196 H177 0.9500 . ?
C197 C198 1.357(11) . ?
C197 H178 0.9500 . ?
C198 C199 1.415(10) . ?
C198 H179 0.9500 . ?
C199 C200 1.408(10) . ?
C199 H180 0.9500 . ?
C201 C206 1.363(7) . ?
C201 C202 1.398(7) . ?
C201 C242 1.55(3) . ?
C202 C203 1.387(7) . ?
C202 O1B 1.41(2) . ?
C202 O1A 1.41(2) . ?
C203 C204 1.365(7) . ?
C203 H181 0.9500 . ?
C204 C205 1.393(7) . ?
C204 C207 1.530(8) . ?
C205 O5 1.38(2) . ?
C205 C206 1.400(7) . ?
C206 H182 0.9500 . ?
C207 C208 1.56(3) . ?
C207 H183 0.9900 . ?
C207 H184 0.9900 . ?
C208 C213 1.354(10) . ?
C208 C209 1.398(10) . ?
C209 C210 1.382(10) . ?
C209 O9B 1.40(2) . ?
C209 O9A 1.40(2) . ?
C210 C211 1.351(10) . ?
C210 H185 0.9500 . ?
C211 C212 1.388(10) . ?
C211 C214 1.537(10) . ?
C212 O13 1.38(2) . ?
C212 C213 1.401(10) . ?
C213 H186 0.9500 . ?
C214 C215 1.57(3) . ?
C214 H187 0.9900 . ?
C214 H188 0.9900 . ?
C215 C220 1.359(10) . ?
C215 C216 1.400(11) . ?
C216 O17 1.33(3) . ?
C216 C217 1.379(10) . ?
C217 C218 1.350(10) . ?
C217 H189 0.9500 . ?
C218 C219 1.395(10) . ?
C218 C221 1.539(10) . ?
C219 C220 1.405(10) . ?
C219 O21B 1.44(3) . ?
C219 O21A 1.44(3) . ?
C220 H190 0.9500 . ?
C221 C222 1.66(3) . ?
C221 H191 0.9900 . ?
C221 H192 0.9900 . ?
C222 C227 1.355(10) . ?
C222 C223 1.400(11) . ?
C223 O25 1.34(3) . ?
C223 C224 1.376(10) . ?
C224 C225 1.350(10) . ?
C224 H193 0.9500 . ?
C225 C226 1.395(10) . ?
C225 C228 1.534(10) . ?
C226 C227 1.400(10) . ?
C226 O29B 1.45(3) . ?
C226 O29A 1.45(3) . ?
C227 H194 0.9500 . ?
C228 C229 1.63(3) . ?
C228 H195 0.9900 . ?
C228 H196 0.9900 . ?
C229 C234 1.357(10) . ?
C229 C230 1.401(10) . ?
C230 O33 1.36(2) . ?
C230 C231 1.381(10) . ?
C231 C232 1.348(10) . ?
C231 H197 0.9500 . ?
C232 C233 1.395(10) . ?
C232 C235 1.537(10) . ?
C233 O37B 1.29(3) . ?
C233 O37A 1.29(3) . ?
C233 C234 1.404(10) . ?
C234 H198 0.9500 . ?
C235 C236 1.52(3) . ?
C235 H199 0.9900 . ?
C235 H200 0.9900 . ?
C236 C241 1.355(10) . ?
C236 C237 1.397(10) . ?
C237 O41 1.30(3) . ?
C237 C238 1.385(10) . ?
C238 C239 1.350(10) . ?
C238 H201 0.9500 . ?
C239 C240 1.389(10) . ?
C239 C242 1.538(10) . ?
C240 C241 1.404(10) . ?
C240 O45 1.46(2) . ?
C241 H202 0.9500 . ?
C242 H203 0.9900 . ?
C242 H204 0.9900 . ?
O1A C243 1.407(9) . ?
C243 C244 1.541(11) . ?
C243 H205 0.9900 . ?
C243 H206 0.9900 . ?
C244 O2A 1.439(11) . ?
C244 H207 0.9900 . ?
C244 H208 0.9900 . ?
O2A C245 1.445(11) . ?
C245 C246 1.510(12) . ?
C245 H209 0.9900 . ?
C245 H210 0.9900 . ?
C246 O3A 1.427(11) . ?
C246 H211 0.9900 . ?
C246 H212 0.9900 . ?
O3A C247 1.435(11) . ?
C247 C248 1.477(12) . ?
C247 H213 0.9900 . ?
C247 H214 0.9900 . ?
C248 O4A 1.350(12) . ?
C248 H215 0.9900 . ?
C248 H216 0.9900 . ?
O4A C249 1.451(11) . ?
C249 H217 0.9800 . ?
C249 H218 0.9800 . ?
C249 H219 0.9800 . ?
O1B C501 1.407(9) . ?
C501 C502 1.544(11) . ?
C501 H220 0.9900 . ?
C501 H221 0.9900 . ?
C502 O2B 1.437(11) . ?
C502 H222 0.9900 . ?
C502 H223 0.9900 . ?
O2B C503 1.446(11) . ?
C503 C504 1.511(12) . ?
C503 H224 0.9900 . ?
C503 H225 0.9900 . ?
C504 O3B 1.423(11) . ?
C504 H226 0.9900 . ?
C504 H227 0.9900 . ?
O3B C505 1.437(11) . ?
C505 C506 1.480(12) . ?
C505 H228 0.9900 . ?
C505 H229 0.9900 . ?
C506 O4B 1.347(12) . ?
C506 H230 0.9900 . ?
C506 H231 0.9900 . ?
O4B C507 1.453(11) . ?
C507 H232 0.9800 . ?
C507 H233 0.9800 . ?
C507 H234 0.9800 . ?
O5 C250 1.404(8) . ?
C250 C251 1.535(8) . ?
C250 H235 0.9900 . ?
C250 H236 0.9900 . ?
C251 O6 1.425(8) . ?
C251 H237 0.9900 . ?
C251 H238 0.9900 . ?
O6 C252 1.429(8) . ?
C252 C253 1.513(8) . ?
C252 H239 0.9900 . ?
C252 H240 0.9900 . ?
C253 O7 1.418(8) . ?
C253 H241 0.9900 . ?
C253 H242 0.9900 . ?
O7 C254 1.424(8) . ?
C254 C255 1.494(8) . ?
C254 H243 0.9900 . ?
C254 H244 0.9900 . ?
C255 O8 1.365(8) . ?
C255 H245 0.9900 . ?
C255 H246 0.9900 . ?
O8 C256 1.429(8) . ?
C256 H247 0.9800 . ?
C256 H248 0.9800 . ?
C256 H249 0.9800 . ?
O9A C257 1.407(11) . ?
C257 C258 1.541(11) . ?
C257 H250 0.9900 . ?
C257 H251 0.9900 . ?
C258 O10A 1.439(11) . ?
C258 H252 0.9900 . ?
C258 H253 0.9900 . ?
O10A C259 1.444(11) . ?
C259 C260 1.510(12) . ?
C259 H254 0.9900 . ?
C259 H255 0.9900 . ?
C260 O11A 1.426(11) . ?
C260 H256 0.9900 . ?
C260 H257 0.9900 . ?
O11A C261 1.438(11) . ?
C261 C262 1.479(12) . ?
C261 H258 0.9900 . ?
C261 H259 0.9900 . ?
C262 O12A 1.351(12) . ?
C262 H260 0.9900 . ?
C262 H261 0.9900 . ?
O12A C263 1.452(11) . ?
C263 H262 0.9800 . ?
C263 H263 0.9800 . ?
C263 H264 0.9800 . ?
O9B C508 1.407(10) . ?
C508 C509 1.541(11) . ?
C508 H265 0.9900 . ?
C508 H266 0.9900 . ?
C509 O10B 1.437(11) . ?
C509 H267 0.9900 . ?
C509 H268 0.9900 . ?
O10B C510 1.447(11) . ?
C510 C511 1.508(12) . ?
C510 H269 0.9900 . ?
C510 H270 0.9900 . ?
C511 O11B 1.427(11) . ?
C511 H271 0.9900 . ?
C511 H272 0.9900 . ?
O11B C512 1.438(11) . ?
C512 C513 1.478(12) . ?
C512 H273 0.9900 . ?
C512 H274 0.9900 . ?
C513 O12B 1.354(12) . ?
C513 H275 0.9900 . ?
C513 H276 0.9900 . ?
O12B C514 1.445(11) . ?
C514 H277 0.9800 . ?
C514 H278 0.9800 . ?
C514 H279 0.9800 . ?
O13 C264 1.405(10) . ?
C264 C265 1.536(11) . ?
C264 H280 0.9900 . ?
C264 H281 0.9900 . ?
C265 O14 1.446(11) . ?
C265 H282 0.9900 . ?
C265 H283 0.9900 . ?
O14 C266 1.447(11) . ?
C266 C267 1.508(11) . ?
C266 H284 0.9900 . ?
C266 H285 0.9900 . ?
C267 O15 1.425(11) . ?
C267 H286 0.9900 . ?
C267 H287 0.9900 . ?
O15 C268 1.445(11) . ?
C268 C269 1.478(11) . ?
C268 H288 0.9900 . ?
C268 H289 0.9900 . ?
C269 O16 1.348(12) . ?
C269 H290 0.9900 . ?
C269 H291 0.9900 . ?
O16 C270 1.449(11) . ?
C270 H292 0.9800 . ?
C270 H293 0.9800 . ?
C270 H294 0.9800 . ?
O17 C271 1.406(10) . ?
C271 C272 1.541(11) . ?
C271 H295 0.9900 . ?
C271 H296 0.9900 . ?
C272 O18 1.437(11) . ?
C272 H297 0.9900 . ?
C272 H298 0.9900 . ?
O18 C273 1.450(11) . ?
C273 C274 1.511(12) . ?
C273 H299 0.9900 . ?
C273 H300 0.9900 . ?
C274 O19 1.426(11) . ?
C274 H301 0.9900 . ?
C274 H302 0.9900 . ?
O19 C275 1.438(11) . ?
C275 C276 1.476(12) . ?
C275 H303 0.9900 . ?
C275 H304 0.9900 . ?
C276 O20 1.352(12) . ?
C276 H305 0.9900 . ?
C276 H306 0.9900 . ?
O20 C277 1.453(11) . ?
C277 H307 0.9800 . ?
C277 H308 0.9800 . ?
C277 H309 0.9800 . ?
O21A C278 1.409(11) . ?
C278 C279 1.543(11) . ?
C278 H310 0.9900 . ?
C278 H311 0.9900 . ?
C279 O22A 1.440(11) . ?
C279 H312 0.9900 . ?
C279 H313 0.9900 . ?
O22A C280 1.447(11) . ?
C280 C281 1.505(12) . ?
C280 H314 0.9900 . ?
C280 H315 0.9900 . ?
C281 O23A 1.427(11) . ?
C281 H316 0.9900 . ?
C281 H317 0.9900 . ?
O23A C282 1.436(11) . ?
C282 C283 1.480(12) . ?
C282 H318 0.9900 . ?
C282 H319 0.9900 . ?
C283 O24A 1.349(12) . ?
C283 H320 0.9900 . ?
C283 H321 0.9900 . ?
O24A C284 1.451(11) . ?
C284 H322 0.9800 . ?
C284 H323 0.9800 . ?
C284 H324 0.9800 . ?
O21B C515 1.411(10) . ?
C515 C516 1.539(11) . ?
C515 H325 0.9900 . ?
C515 H326 0.9900 . ?
C516 O22B 1.437(11) . ?
C516 H327 0.9900 . ?
C516 H328 0.9900 . ?
O22B C517 1.447(11) . ?
C517 C518 1.508(12) . ?
C517 H329 0.9900 . ?
C517 H330 0.9900 . ?
C518 O23B 1.429(11) . ?
C518 H331 0.9900 . ?
C518 H332 0.9900 . ?
O23B C519 1.443(11) . ?
C519 C520 1.479(12) . ?
C519 H333 0.9900 . ?
C519 H334 0.9900 . ?
C520 O24B 1.350(12) . ?
C520 H335 0.9900 . ?
C520 H336 0.9900 . ?
O24B C521 1.450(11) . ?
C521 H337 0.9800 . ?
C521 H338 0.9800 . ?
C521 H339 0.9800 . ?
O25 C285 1.404(10) . ?
C285 C286 1.544(11) . ?
C285 H340 0.9900 . ?
C285 H341 0.9900 . ?
C286 O26 1.438(11) . ?
C286 H342 0.9900 . ?
C286 H343 0.9900 . ?
O26 C287 1.450(11) . ?
C287 C288 1.510(12) . ?
C287 H344 0.9900 . ?
C287 H345 0.9900 . ?
C288 O27 1.426(11) . ?
C288 H346 0.9900 . ?
C288 H347 0.9900 . ?
O27 C289 1.440(11) . ?
C289 C290 1.478(11) . ?
C289 H348 0.9900 . ?
C289 H349 0.9900 . ?
C290 O28 1.348(12) . ?
C290 H350 0.9900 . ?
C290 H351 0.9900 . ?
O28 C291 1.452(11) . ?
C291 H352 0.9800 . ?
C291 H353 0.9800 . ?
C291 H354 0.9800 . ?
O29A C292 1.408(10) . ?
C292 C293 1.537(11) . ?
C292 H355 0.9900 . ?
C292 H356 0.9900 . ?
C293 O30A 1.437(11) . ?
C293 H357 0.9900 . ?
C293 H358 0.9900 . ?
O30A C294 1.448(11) . ?
C294 C295 1.509(12) . ?
C294 H359 0.9900 . ?
C294 H360 0.9900 . ?
C295 O31A 1.426(11) . ?
C295 H361 0.9900 . ?
C295 H362 0.9900 . ?
O31A C296 1.438(11) . ?
C296 C297 1.481(12) . ?
C296 H363 0.9900 . ?
C296 H364 0.9900 . ?
C297 O32A 1.354(12) . ?
C297 H365 0.9900 . ?
C297 H366 0.9900 . ?
O32A C298 1.449(11) . ?
C298 H367 0.9800 . ?
C298 H368 0.9800 . ?
C298 H369 0.9800 . ?
O29B C522 1.408(10) . ?
C522 C523 1.538(11) . ?
C522 H370 0.9900 . ?
C522 H371 0.9900 . ?
C523 O30B 1.437(11) . ?
C523 H372 0.9900 . ?
C523 H373 0.9900 . ?
O30B C524 1.452(11) . ?
C524 C525 1.509(12) . ?
C524 H374 0.9900 . ?
C524 H375 0.9900 . ?
C525 O31B 1.423(11) . ?
C525 H376 0.9900 . ?
C525 H377 0.9900 . ?
O31B C526 1.435(11) . ?
C526 C527 1.478(11) . ?
C526 H378 0.9900 . ?
C526 H379 0.9900 . ?
C527 O32B 1.348(12) . ?
C527 H380 0.9900 . ?
C527 H381 0.9900 . ?
O32B C528 1.459(11) . ?
C528 H382 0.9800 . ?
C528 H383 0.9800 . ?
C528 H384 0.9800 . ?
O33 C299 1.402(10) . ?
C299 C300 1.536(11) . ?
C299 H385 0.9900 . ?
C299 H386 0.9900 . ?
C300 O34 1.437(11) . ?
C300 H387 0.9900 . ?
C300 H388 0.9900 . ?
O34 C301 1.451(11) . ?
C301 C302 1.507(11) . ?
C301 H389 0.9900 . ?
C301 H390 0.9900 . ?
C302 O35 1.430(11) . ?
C302 H391 0.9900 . ?
C302 H392 0.9900 . ?
O35 C303 1.436(11) . ?
C303 C304 1.476(11) . ?
C303 H393 0.9900 . ?
C303 H394 0.9900 . ?
C304 O36 1.358(11) . ?
C304 H395 0.9900 . ?
C304 H396 0.9900 . ?
O36 C305 1.454(11) . ?
C305 H397 0.9800 . ?
C305 H398 0.9800 . ?
C305 H399 0.9800 . ?
O37A C306 1.406(11) . ?
C306 C307 1.540(11) . ?
C306 H400 0.9900 . ?
C306 H401 0.9900 . ?
C307 O38A 1.437(11) . ?
C307 H402 0.9900 . ?
C307 H403 0.9900 . ?
O38A C308 1.446(11) . ?
C308 C309 1.510(12) . ?
C308 H404 0.9900 . ?
C308 H405 0.9900 . ?
C309 O39A 1.428(11) . ?
C309 H406 0.9900 . ?
C309 H407 0.9900 . ?
O39A C310 1.438(12) . ?
C310 C311 1.479(12) . ?
C310 H408 0.9900 . ?
C310 H409 0.9900 . ?
C311 O40A 1.351(12) . ?
C311 H410 0.9900 . ?
C311 H411 0.9900 . ?
O40A C312 1.451(11) . ?
C312 H412 0.9800 . ?
C312 H413 0.9800 . ?
C312 H414 0.9800 . ?
O37B C529 1.406(11) . ?
C529 C530 1.540(11) . ?
C529 H415 0.9900 . ?
C529 H416 0.9900 . ?
C530 O38B 1.440(11) . ?
C530 H417 0.9900 . ?
C530 H418 0.9900 . ?
O38B C531 1.446(11) . ?
C531 C532 1.509(12) . ?
C531 H419 0.9900 . ?
C531 H420 0.9900 . ?
C532 O39B 1.428(11) . ?
C532 H421 0.9900 . ?
C532 H422 0.9900 . ?
O39B C533 1.440(11) . ?
C533 C534 1.479(12) . ?
C533 H423 0.9900 . ?
C533 H424 0.9900 . ?
C534 O40B 1.350(12) . ?
C534 H425 0.9900 . ?
C534 H426 0.9900 . ?
O40B C535 1.451(11) . ?
C535 H427 0.9800 . ?
C535 H428 0.9800 . ?
C535 H429 0.9800 . ?
O41 C313 1.29(3) . ?
C313 C314 1.54(4) . ?
C313 H430 0.9900 . ?
C313 H431 0.9900 . ?
C314 O42 1.39(4) . ?
C314 H432 0.9900 . ?
C314 H433 0.9900 . ?
O42 C315 1.58(4) . ?
C315 C316 1.52(5) . ?
C315 H434 0.9900 . ?
C315 H435 0.9900 . ?
C316 O43 1.42(4) . ?
C316 H436 0.9900 . ?
C316 H437 0.9900 . ?
O43 C317 1.70(5) . ?
C317 C318 1.48(5) . ?
C317 H438 0.9900 . ?
C317 H439 0.9900 . ?
C318 O44 1.32(5) . ?
C318 H440 0.9900 . ?
C318 H441 0.9900 . ?
O44 C319 1.40(4) . ?
C319 H442 0.9800 . ?
C319 H443 0.9800 . ?
C319 H444 0.9800 . ?
O45 C320 1.411(10) . ?
C320 C321 1.538(11) . ?
C320 H445 0.9900 . ?
C320 H446 0.9900 . ?
C321 O46 1.438(11) . ?
C321 H447 0.9900 . ?
C321 H448 0.9900 . ?
O46 C322 1.450(11) . ?
C322 C323 1.511(12) . ?
C322 H449 0.9900 . ?
C322 H450 0.9900 . ?
C323 O47 1.430(11) . ?
C323 H451 0.9900 . ?
C323 H452 0.9900 . ?
O47 C324 1.439(11) . ?
C324 C325 1.481(12) . ?
C324 H453 0.9900 . ?
C324 H454 0.9900 . ?
C325 O48 1.352(12) . ?
C325 H455 0.9900 . ?
C325 H456 0.9900 . ?
O48 C326 1.454(11) . ?
C326 H457 0.9800 . ?
C326 H458 0.9800 . ?
C326 H459 0.9800 . ?
C327 C332 1.351(10) . ?
C327 C328 1.397(10) . ?
C327 C368 1.57(3) . ?
C328 O49 1.29(2) . ?
C328 C329 1.382(10) . ?
C329 C330 1.349(10) . ?
C329 H460 0.9500 . ?
C330 C331 1.392(10) . ?
C330 C333 1.536(10) . ?
C331 O53 1.32(2) . ?
C331 C332 1.402(10) . ?
C332 H461 0.9500 . ?
C333 C334 1.52(2) . ?
C333 H462 0.9900 . ?
C333 H463 0.9900 . ?
C334 C339 1.355(10) . ?
C334 C335 1.399(10) . ?
C335 C336 1.381(10) . ?
C335 O57B 1.40(2) . ?
C335 O57A 1.40(2) . ?
C336 C337 1.347(10) . ?
C336 H464 0.9500 . ?
C337 C338 1.391(10) . ?
C337 C340 1.540(10) . ?
C338 O61 1.35(2) . ?
C338 C339 1.404(10) . ?
C339 H465 0.9500 . ?
C340 C341 1.61(3) . ?
C340 H466 0.9900 . ?
C340 H467 0.9900 . ?
C341 C346 1.358(10) . ?
C341 C342 1.398(10) . ?
C342 C343 1.379(10) . ?
C342 O65 1.40(3) . ?
C343 C344 1.352(10) . ?
C343 H468 0.9500 . ?
C344 C345 1.392(10) . ?
C344 C347 1.536(10) . ?
C345 C346 1.403(10) . ?
C345 O69 1.41(3) . ?
C346 H469 0.9500 . ?
C347 C348 1.56(3) . ?
C347 H470 0.9900 . ?
C347 H471 0.9900 . ?
C348 C353 1.349(10) . ?
C348 C349 1.397(11) . ?
C349 C350 1.383(10) . ?
C349 O73B 1.44(4) . ?
C349 O73A 1.44(4) . ?
C350 C351 1.345(10) . ?
C350 H472 0.9500 . ?
C351 C352 1.406(10) . ?
C351 C354 1.535(10) . ?
C352 O77B 1.31(3) . ?
C352 O77A 1.31(3) . ?
C352 C353 1.408(10) . ?
C353 H473 0.9500 . ?
C354 C355 1.61(3) . ?
C354 H474 0.9900 . ?
C354 H475 0.9900 . ?
C355 C360 1.357(10) . ?
C355 C356 1.400(10) . ?
C356 C357 1.382(10) . ?
C356 O81 1.39(2) . ?
C357 C358 1.351(10) . ?
C357 H476 0.9500 . ?
C358 C359 1.396(10) . ?
C358 C361 1.541(10) . ?
C359 O85B 1.40(3) . ?
C359 O85A 1.40(3) . ?
C359 C360 1.408(10) . ?
C360 H477 0.9500 . ?
C361 C362 1.49(3) . ?
C361 H478 0.9900 . ?
C361 H479 0.9900 . ?
C362 C367 1.353(10) . ?
C362 C363 1.399(10) . ?
C363 O89 1.32(2) . ?
C363 C364 1.383(10) . ?
C364 C365 1.352(10) . ?
C364 H480 0.9500 . ?
C365 C366 1.387(10) . ?
C365 C368 1.538(10) . ?
C366 O93 1.39(2) . ?
C366 C367 1.402(10) . ?
C367 H481 0.9500 . ?
C368 H482 0.9900 . ?
C368 H483 0.9900 . ?
O49 C369 1.404(10) . ?
C369 C370 1.539(11) . ?
C369 H484 0.9900 . ?
C369 H485 0.9900 . ?
C370 O50 1.437(11) . ?
C370 H486 0.9900 . ?
C370 H487 0.9900 . ?
O50 C371 1.445(11) . ?
C371 C372 1.509(12) . ?
C371 H739 0.9900 . ?
C371 H740 0.9900 . ?
C372 O51 1.428(11) . ?
C372 H741 0.9900 . ?
C372 H742 0.9900 . ?
O51 C373 1.439(11) . ?
C373 C374 1.481(11) . ?
C373 H743 0.9900 . ?
C373 H744 0.9900 . ?
C374 O52 1.348(12) . ?
C374 H745 0.9900 . ?
C374 H746 0.9900 . ?
O52 C375 1.456(11) . ?
C375 H747 0.9800 . ?
C375 H748 0.9800 . ?
C375 H749 0.9800 . ?
O53 C376 1.404(10) . ?
C376 C377 1.541(11) . ?
C376 H499 0.9900 . ?
C376 H500 0.9900 . ?
C377 O54 1.441(11) . ?
C377 H501 0.9900 . ?
C377 H502 0.9900 . ?
O54 C378 1.446(11) . ?
C378 C379 1.507(11) . ?
C378 H503 0.9900 . ?
C378 H504 0.9900 . ?
C379 O55 1.429(11) . ?
C379 H505 0.9900 . ?
C379 H506 0.9900 . ?
O55 C380 1.440(11) . ?
C380 C381 1.479(11) . ?
C380 H507 0.9900 . ?
C380 H508 0.9900 . ?
C381 O56 1.351(11) . ?
C381 H509 0.9900 . ?
C381 H510 0.9900 . ?
O56 C382 1.446(11) . ?
C382 H511 0.9800 . ?
C382 H512 0.9800 . ?
C382 H513 0.9800 . ?
O57A C383 1.407(9) . ?
C383 C384 1.538(10) . ?
C383 H514 0.9900 . ?
C383 H515 0.9900 . ?
C384 O58A 1.438(10) . ?
C384 H516 0.9900 . ?
C384 H517 0.9900 . ?
O58A C385 1.444(11) . ?
C385 C386 1.511(12) . ?
C385 H518 0.9900 . ?
C385 H519 0.9900 . ?
C386 O59A 1.424(11) . ?
C386 H520 0.9900 . ?
C386 H521 0.9900 . ?
O59A C387 1.440(11) . ?
C387 C388 1.481(12) . ?
C387 H522 0.9900 . ?
C387 H523 0.9900 . ?
C388 O60A 1.350(12) . ?
C388 H524 0.9900 . ?
C388 H525 0.9900 . ?
O60A C389 1.450(11) . ?
C389 H526 0.9800 . ?
C389 H527 0.9800 . ?
C389 H528 0.9800 . ?
O57B C536 1.407(9) . ?
C536 C537 1.538(10) . ?
C536 H529 0.9900 . ?
C536 H530 0.9900 . ?
C537 O58B 1.438(10) . ?
C537 H531 0.9900 . ?
C537 H532 0.9900 . ?
O58B C538 1.449(11) . ?
C538 C539 1.508(12) . ?
C538 H533 0.9900 . ?
C538 H534 0.9900 . ?
C539 O59B 1.428(11) . ?
C539 H535 0.9900 . ?
C539 H536 0.9900 . ?
O59B C540 1.440(11) . ?
C540 C541 1.479(12) . ?
C540 H537 0.9900 . ?
C540 H538 0.9900 . ?
C541 O60B 1.352(12) . ?
C541 H539 0.9900 . ?
C541 H540 0.9900 . ?
O60B C542 1.451(11) . ?
C542 H541 0.9800 . ?
C542 H542 0.9800 . ?
C542 H543 0.9800 . ?
O61 C390 1.404(10) . ?
C390 C391 1.536(11) . ?
C390 H544 0.9900 . ?
C390 H545 0.9900 . ?
C391 O62 1.440(11) . ?
C391 H546 0.9900 . ?
C391 H547 0.9900 . ?
O62 C392 1.448(11) . ?
C392 C393 1.509(11) . ?
C392 H548 0.9900 . ?
C392 H549 0.9900 . ?
C393 O63 1.431(11) . ?
C393 H550 0.9900 . ?
C393 H551 0.9900 . ?
O63 C394 1.442(11) . ?
C394 C395 1.479(11) . ?
C394 H552 0.9900 . ?
C394 H553 0.9900 . ?
C395 O64 1.347(11) . ?
C395 H554 0.9900 . ?
C395 H555 0.9900 . ?
O64 C396 1.449(11) . ?
C396 H556 0.9800 . ?
C396 H557 0.9800 . ?
C396 H558 0.9800 . ?
O65 C397 1.405(10) . ?
C397 C398 1.533(11) . ?
C397 H559 0.9900 . ?
C397 H560 0.9900 . ?
C398 O66 1.437(11) . ?
C398 H561 0.9900 . ?
C398 H562 0.9900 . ?
O66 C399 1.448(11) . ?
C399 C400 1.504(12) . ?
C399 H563 0.9900 . ?
C399 H564 0.9900 . ?
C400 O67 1.428(11) . ?
C400 H565 0.9900 . ?
C400 H566 0.9900 . ?
O67 C401 1.441(11) . ?
C401 C402 1.480(11) . ?
C401 H567 0.9900 . ?
C401 H568 0.9900 . ?
C402 O68 1.354(12) . ?
C402 H569 0.9900 . ?
C402 H570 0.9900 . ?
O68 C403 1.449(11) . ?
C403 H571 0.9800 . ?
C403 H572 0.9800 . ?
C403 H573 0.9800 . ?
O69 C404 1.407(10) . ?
C404 C405 1.535(11) . ?
C404 H574 0.9900 . ?
C404 H575 0.9900 . ?
C405 O70 1.436(11) . ?
C405 H576 0.9900 . ?
C405 H577 0.9900 . ?
O70 C406 1.447(11) . ?
C406 C407 1.512(12) . ?
C406 H578 0.9900 . ?
C406 H579 0.9900 . ?
C407 O71 1.428(11) . ?
C407 H580 0.9900 . ?
C407 H581 0.9900 . ?
O71 C408 1.438(11) . ?
C408 C409 1.479(12) . ?
C408 H582 0.9900 . ?
C408 H583 0.9900 . ?
C409 O72 1.351(12) . ?
C409 H584 0.9900 . ?
C409 H585 0.9900 . ?
O72 C410 1.451(11) . ?
C410 H586 0.9800 . ?
C410 H587 0.9800 . ?
C410 H588 0.9800 . ?
O73A C411 1.406(11) . ?
C411 C412 1.541(11) . ?
C411 H589 0.9900 . ?
C411 H590 0.9900 . ?
C412 O74A 1.436(11) . ?
C412 H591 0.9900 . ?
C412 H592 0.9900 . ?
O74A C413 1.444(11) . ?
C413 C414 1.505(12) . ?
C413 H593 0.9900 . ?
C413 H594 0.9900 . ?
C414 O75A 1.428(11) . ?
C414 H595 0.9900 . ?
C414 H596 0.9900 . ?
O75A C415 1.439(11) . ?
C415 C416 1.479(12) . ?
C415 H597 0.9900 . ?
C415 H598 0.9900 . ?
C416 O76A 1.352(12) . ?
C416 H599 0.9900 . ?
C416 H600 0.9900 . ?
O76A C417 1.448(11) . ?
C417 H601 0.9800 . ?
C417 H602 0.9800 . ?
C417 H603 0.9800 . ?
O73B C543 1.407(11) . ?
C543 C544 1.541(11) . ?
C543 H604 0.9900 . ?
C543 H605 0.9900 . ?
C544 O74B 1.436(11) . ?
C544 H606 0.9900 . ?
C544 H607 0.9900 . ?
O74B C545 1.444(11) . ?
C545 C546 1.505(12) . ?
C545 H608 0.9900 . ?
C545 H609 0.9900 . ?
C546 O75B 1.424(11) . ?
C546 H610 0.9900 . ?
C546 H611 0.9900 . ?
O75B C547 1.437(11) . ?
C547 C548 1.479(12) . ?
C547 H612 0.9900 . ?
C547 H613 0.9900 . ?
C548 O76B 1.351(12) . ?
C548 H614 0.9900 . ?
C548 H615 0.9900 . ?
O76B C549 1.448(11) . ?
C549 H616 0.9800 . ?
C549 H617 0.9800 . ?
C549 H618 0.9800 . ?
O77A C418 1.400(9) . ?
C418 C419 1.535(10) . ?
C418 H619 0.9900 . ?
C418 H620 0.9900 . ?
C419 O78A 1.441(10) . ?
C419 H621 0.9900 . ?
C419 H622 0.9900 . ?
O78A C420 1.448(10) . ?
C420 C421 1.505(10) . ?
C420 H623 0.9900 . ?
C420 H624 0.9900 . ?
C421 O79A 1.424(11) . ?
C421 H625 0.9900 . ?
C421 H626 0.9900 . ?
O79A C422 1.438(11) . ?
C422 C423 1.479(12) . ?
C422 H627 0.9900 . ?
C422 H628 0.9900 . ?
C423 O80A 1.352(12) . ?
C423 H629 0.9900 . ?
C423 H630 0.9900 . ?
O80A C424 1.449(11) . ?
C424 H631 0.9800 . ?
C424 H632 0.9800 . ?
C424 H633 0.9800 . ?
O77B C550 1.400(9) . ?
C550 C551 1.535(10) . ?
C550 H634 0.9900 . ?
C550 H635 0.9900 . ?
C551 O78B 1.441(10) . ?
C551 H636 0.9900 . ?
C551 H637 0.9900 . ?
O78B C552 1.448(10) . ?
C552 C553 1.505(10) . ?
C552 H638 0.9900 . ?
C552 H639 0.9900 . ?
C553 O79B 1.425(11) . ?
C553 H640 0.9900 . ?
C553 H641 0.9900 . ?
O79B C554 1.438(11) . ?
C554 C555 1.478(12) . ?
C554 H642 0.9900 . ?
C554 H643 0.9900 . ?
C555 O80B 1.347(12) . ?
C555 H644 0.9900 . ?
C555 H645 0.9900 . ?
O80B C556 1.449(11) . ?
C556 H646 0.9800 . ?
C556 H647 0.9800 . ?
C556 H648 0.9800 . ?
O81 C425 1.404(10) . ?
C425 C426 1.535(11) . ?
C425 H649 0.9900 . ?
C425 H650 0.9900 . ?
C426 O82 1.445(11) . ?
C426 H651 0.9900 . ?
C426 H652 0.9900 . ?
O82 C427 1.452(11) . ?
C427 C428 1.506(11) . ?
C427 H653 0.9900 . ?
C427 H654 0.9900 . ?
C428 O83 1.428(11) . ?
C428 H655 0.9900 . ?
C428 H656 0.9900 . ?
O83 C429 1.437(11) . ?
C429 C430 1.479(11) . ?
C429 H657 0.9900 . ?
C429 H658 0.9900 . ?
C430 O84 1.358(11) . ?
C430 H659 0.9900 . ?
C430 H660 0.9900 . ?
O84 C431 1.450(11) . ?
C431 H661 0.9800 . ?
C431 H662 0.9800 . ?
C431 H663 0.9800 . ?
O85A C432 1.407(11) . ?
C432 C433 1.541(11) . ?
C432 H664 0.9900 . ?
C432 H665 0.9900 . ?
C433 O86A 1.441(11) . ?
C433 H666 0.9900 . ?
C433 H667 0.9900 . ?
O86A C434 1.446(11) . ?
C434 C435 1.507(12) . ?
C434 H668 0.9900 . ?
C434 H669 0.9900 . ?
C435 O87A 1.436(11) . ?
C435 H670 0.9900 . ?
C435 H671 0.9900 . ?
O87A C436 1.443(11) . ?
C436 C437 1.476(12) . ?
C436 H672 0.9900 . ?
C436 H673 0.9900 . ?
C437 O88A 1.351(12) . ?
C437 H674 0.9900 . ?
C437 H675 0.9900 . ?
O88A C438 1.448(11) . ?
C438 H676 0.9800 . ?
C438 H677 0.9800 . ?
C438 H678 0.9800 . ?
O85B C557 1.407(11) . ?
C557 C558 1.541(11) . ?
C557 H679 0.9900 . ?
C557 H680 0.9900 . ?
C558 O86B 1.439(11) . ?
C558 H681 0.9900 . ?
C558 H682 0.9900 . ?
O86B C559 1.446(11) . ?
C559 C560 1.509(12) . ?
C559 H683 0.9900 . ?
C559 H684 0.9900 . ?
C560 O87B 1.429(11) . ?
C560 H685 0.9900 . ?
C560 H686 0.9900 . ?
O87B C561 1.440(11) . ?
C561 C562 1.480(11) . ?
C561 H687 0.9900 . ?
C561 H688 0.9900 . ?
C562 O88B 1.349(11) . ?
C562 H689 0.9900 . ?
C562 H690 0.9900 . ?
O88B C563 1.448(11) . ?
C563 H691 0.9800 . ?
C563 H692 0.9800 . ?
C563 H693 0.9800 . ?
O89 C439 1.400(10) . ?
C439 C440 1.538(11) . ?
C439 H694 0.9900 . ?
C439 H695 0.9900 . ?
C440 O90 1.443(11) . ?
C440 H696 0.9900 . ?
C440 H697 0.9900 . ?
O90 C441 1.448(11) . ?
C441 C442 1.508(11) . ?
C441 H698 0.9900 . ?
C441 H699 0.9900 . ?
C442 O91 1.428(11) . ?
C442 H700 0.9900 . ?
C442 H701 0.9900 . ?
O91 C443 1.442(11) . ?
C443 C444 1.480(11) . ?
C443 H702 0.9900 . ?
C443 H703 0.9900 . ?
C444 O92 1.353(11) . ?
C444 H704 0.9900 . ?
C444 H705 0.9900 . ?
O92 C445 1.445(11) . ?
C445 H706 0.9800 . ?
C445 H707 0.9800 . ?
C445 H708 0.9800 . ?
O93 C446 1.408(10) . ?
C446 C447 1.541(11) . ?
C446 H709 0.9900 . ?
C446 H710 0.9900 . ?
C447 O94 1.437(11) . ?
C447 H711 0.9900 . ?
C447 H712 0.9900 . ?
O94 C448 1.440(11) . ?
C448 C449 1.512(12) . ?
C448 H713 0.9900 . ?
C448 H714 0.9900 . ?
C449 O95 1.423(11) . ?
C449 H715 0.9900 . ?
C449 H716 0.9900 . ?
O95 C450 1.437(11) . ?
C450 C451 1.475(11) . ?
C450 H717 0.9900 . ?
C450 H718 0.9900 . ?
C451 O96 1.349(12) . ?
C451 H719 0.9900 . ?
C451 H720 0.9900 . ?
O96 C452 1.452(11) . ?
C452 H721 0.9800 . ?
C452 H722 0.9800 . ?
C452 H723 0.9800 . ?
S1 O99 1.424(7) . ?
S1 O98 1.434(7) . ?
S1 O97 1.449(7) . ?
S1 C453 1.826(8) . ?
C453 F1 1.319(9) . ?
C453 F2 1.323(8) . ?
C453 F3 1.330(8) . ?
S2 O102 1.422(10) . ?
S2 O101 1.425(10) . ?
S2 O100 1.466(10) . ?
S2 C454 1.830(11) . ?
C454 F4 1.308(12) . ?
C454 F5 1.318(11) . ?
C454 F6 1.325(11) . ?
S3 O105 1.424(10) . ?
S3 O104 1.435(10) . ?
S3 O103 1.455(10) . ?
S3 C455 1.832(12) . ?
C455 F7 1.312(12) . ?
C455 F8 1.313(12) . ?
C455 F9 1.324(12) . ?
S4 O108 1.426(10) . ?
S4 O107 1.428(10) . ?
S4 O106 1.456(10) . ?
S4 C456 1.831(11) . ?
C456 F10 1.311(12) . ?
C456 F11 1.314(11) . ?
C456 F12 1.324(11) . ?
S5 O111 1.426(10) . ?
S5 O110 1.432(10) . ?
S5 O109 1.463(10) . ?
S5 C457 1.826(11) . ?
C457 F13 1.316(12) . ?
C457 F14 1.323(12) . ?
C457 F15 1.325(12) . ?
S6 O113 1.424(10) . ?
S6 O114 1.430(10) . ?
S6 O112 1.461(10) . ?
S6 C458 1.826(11) . ?
C458 F16 1.317(12) . ?
C458 F17 1.321(12) . ?
C458 F18 1.323(12) . ?
S7 O117 1.429(10) . ?
S7 O116 1.429(10) . ?
S7 O115 1.452(10) . ?
S7 C459 1.823(11) . ?
C459 F19 1.313(12) . ?
C459 F20 1.319(11) . ?
C459 F21 1.323(11) . ?
S8 O120 1.427(10) . ?
S8 O119 1.435(10) . ?
S8 O118 1.460(10) . ?
S8 C460 1.834(11) . ?
C460 F22 1.313(12) . ?
C460 F23 1.316(11) . ?
C460 F24 1.329(11) . ?
S9 O123 1.425(10) . ?
S9 O122 1.434(10) . ?
S9 O121 1.456(10) . ?
S9 C461 1.825(12) . ?
C461 F25 1.314(12) . ?
C461 F26 1.316(12) . ?
C461 F27 1.326(12) . ?
S10 O126 1.425(10) . ?
S10 O125 1.430(10) . ?
S10 O124 1.459(10) . ?
S10 C462 1.826(12) . ?
C462 F28 1.314(12) . ?
C462 F29 1.319(12) . ?
C462 F30 1.327(12) . ?
S11 O129 1.424(10) . ?
S11 O128 1.430(10) . ?
S11 O127 1.459(10) . ?
S11 C463 1.830(12) . ?
C463 F31 1.310(12) . ?
C463 F32 1.317(12) . ?
C463 F33 1.326(12) . ?
S12 O132 1.427(10) . ?
S12 O131 1.431(10) . ?
S12 O130 1.456(10) . ?
S12 C464 1.826(12) . ?
C464 F34 1.314(12) . ?
C464 F35 1.319(12) . ?
C464 F36 1.327(12) . ?
S13 O135 1.425(10) . ?
S13 O134 1.434(10) . ?
S13 O133 1.457(10) . ?
S13 C465 1.825(12) . ?
C465 F37 1.313(12) . ?
C465 F38 1.316(12) . ?
C465 F39 1.331(12) . ?
S14 O138 1.425(10) . ?
S14 O137 1.433(10) . ?
S14 O136 1.459(10) . ?
S14 C466 1.826(12) . ?
C466 F40 1.315(12) . ?
C466 F41 1.318(12) . ?
C466 F42 1.325(12) . ?
S15 O140 1.426(10) . ?
S15 O141 1.428(10) . ?
S15 O139 1.458(10) . ?
S15 C467 1.828(11) . ?
C467 F43 1.312(12) . ?
C467 F44 1.322(12) . ?
C467 F45 1.323(12) . ?
S16 O144 1.414(10) . ?
S16 O143 1.432(10) . ?
S16 O142 1.467(10) . ?
S16 C468 1.830(12) . ?
C468 F46 1.307(12) . ?
C468 F47 1.312(12) . ?
C468 F48 1.329(12) . ?
S17 O147 1.424(10) . ?
S17 O146 1.433(10) . ?
S17 O145 1.462(10) . ?
S17 C469 1.826(11) . ?
C469 F49 1.317(12) . ?
C469 F50 1.319(12) . ?
C469 F51 1.331(12) . ?
S18 O150 1.424(10) . ?
S18 O149 1.432(10) . ?
S18 O148 1.456(10) . ?
S18 C470 1.828(12) . ?
C470 F52 1.312(12) . ?
C470 F53 1.314(12) . ?
C470 F54 1.329(12) . ?
S19 O153 1.422(10) . ?
S19 O152 1.432(10) . ?
S19 O151 1.459(10) . ?
S19 C471 1.828(12) . ?
C471 F55 1.312(12) . ?
C471 F56 1.317(12) . ?
C471 F57 1.326(12) . ?
S20 O156 1.425(10) . ?
S20 O155 1.431(11) . ?
S20 O154 1.459(10) . ?
S20 C472 1.826(12) . ?
C472 F58 1.314(12) . ?
C472 F59 1.318(12) . ?
C472 F60 1.327(12) . ?
S21 O159 1.425(10) . ?
S21 O158 1.428(10) . ?
S21 O157 1.461(10) . ?
S21 C473 1.825(12) . ?
C473 F61 1.311(12) . ?
C473 F62 1.319(12) . ?
C473 F63 1.326(12) . ?
S22 O162 1.425(10) . ?
S22 O161 1.430(10) . ?
S22 O160 1.459(10) . ?
S22 C474 1.825(12) . ?
C474 F64 1.312(12) . ?
C474 F65 1.318(12) . ?
C474 F66 1.327(12) . ?
S23 O165 1.427(10) . ?
S23 O164 1.430(10) . ?
S23 O163 1.455(10) . ?
S23 C475 1.827(12) . ?
C475 F67 1.314(12) . ?
C475 F68 1.320(12) . ?
C475 F69 1.324(12) . ?
S24 O168 1.426(10) . ?
S24 O167 1.430(10) . ?
S24 O166 1.459(10) . ?
S24 C476 1.826(12) . ?
C476 F70 1.313(12) . ?
C476 F71 1.319(12) . ?
C476 F72 1.325(12) . ?
S25 O171 1.427(10) . ?
S25 O170 1.428(10) . ?
S25 O169 1.459(10) . ?
S25 C477 1.827(12) . ?
C477 F73 1.313(12) . ?
C477 F74 1.321(12) . ?
C477 F75 1.326(12) . ?
S26 O174 1.424(10) . ?
S26 O173 1.432(10) . ?
S26 O172 1.459(10) . ?
S26 C478 1.826(12) . ?
C478 F76 1.314(12) . ?
C478 F77 1.318(12) . ?
C478 F78 1.328(12) . ?
S27 O177 1.420(10) . ?
S27 O176 1.430(10) . ?
S27 O175 1.462(10) . ?
S27 C479 1.827(12) . ?
C479 F79 1.314(12) . ?
C479 F80 1.320(12) . ?
C479 F81 1.328(12) . ?
S28 O180 1.425(10) . ?
S28 O179 1.428(10) . ?
S28 O178 1.460(10) . ?
S28 C480 1.825(12) . ?
C480 F82 1.314(12) . ?
C480 F83 1.320(12) . ?
C480 F84 1.327(12) . ?
S29 O183 1.424(10) . ?
S29 O182 1.432(10) . ?
S29 O181 1.459(10) . ?
S29 C481 1.826(12) . ?
C481 F85 1.314(12) . ?
C481 F86 1.318(12) . ?
C481 F87 1.328(12) . ?
S30 O186 1.424(10) . ?
S30 O185 1.430(10) . ?
S30 O184 1.460(10) . ?
S30 C482 1.826(12) . ?
C482 F88 1.312(12) . ?
C482 F89 1.319(12) . ?
C482 F90 1.328(12) . ?
S31 O189 1.424(10) . ?
S31 O188 1.431(11) . ?
S31 O187 1.459(10) . ?
S31 C483 1.826(12) . ?
C483 F91 1.313(12) . ?
C483 F92 1.318(12) . ?
C483 F93 1.327(12) . ?
O201 O202 1.64(7) . ?
O205 O206 1.54(12) . ?
O207 O208 1.20(7) . ?
O214 O215 1.18(12) . ?
O218 O219 1.67(11) . ?
O229 O230 1.35(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C1 C3 C8 52.6(19) . . . . ?
C9 C1 C3 C8 -55.7(19) . . . . ?
C15 C1 C3 C4 -125(2) . . . . ?
C9 C1 C3 C4 127(2) . . . . ?
C8 C3 C4 C5 3(4) . . . . ?
C1 C3 C4 C5 180(2) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C3 C4 C5 N1 176(2) . . . . ?
C4 C5 C6 C7 -8(5) . . . . ?
N1 C5 C6 C7 180(2) . . . . ?
C4 C5 C6 N2 176(2) . . . . ?
N1 C5 C6 N2 4(4) . . . . ?
C5 C6 C7 C8 6(4) . . . . ?
N2 C6 C7 C8 -179(2) . . . . ?
C4 C3 C8 C7 -5(4) . . . . ?
C1 C3 C8 C7 177.9(18) . . . . ?
C4 C3 C8 C2 179.5(18) . . . . ?
C1 C3 C8 C2 2(3) . . . . ?
C6 C7 C8 C3 1(4) . . . . ?
C6 C7 C8 C2 175.7(19) . . . . ?
C20 C2 C8 C3 -55.2(18) . . . . ?
C14 C2 C8 C3 54.2(18) . . . . ?
C20 C2 C8 C7 130(2) . . . . ?
C14 C2 C8 C7 -121(2) . . . . ?
C6 C5 N1 Pd1 3(3) . . . . ?
C4 C5 N1 Pd1 -170(2) . . . . ?
C5 C6 N2 Pd1 -8(3) . . . . ?
C7 C6 N2 Pd1 176(2) . . . . ?
C15 C1 C9 C14 -55.7(18) . . . . ?
C3 C1 C9 C14 52.0(18) . . . . ?
C15 C1 C9 C10 134(2) . . . . ?
C3 C1 C9 C10 -118(2) . . . . ?
C14 C9 C10 C11 3(4) . . . . ?
C1 C9 C10 C11 172.3(19) . . . . ?
C9 C10 C11 C12 0(4) . . . . ?
C9 C10 C11 N3 -180(2) . . . . ?
C10 C11 C12 C13 -1(4) . . . . ?
N3 C11 C12 C13 179(2) . . . . ?
C10 C11 C12 N4 -178(2) . . . . ?
N3 C11 C12 N4 2(4) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
N4 C12 C13 C14 176.4(19) . . . . ?
C10 C9 C14 C13 -4(3) . . . . ?
C1 C9 C14 C13 -174.7(16) . . . . ?
C10 C9 C14 C2 173.8(17) . . . . ?
C1 C9 C14 C2 3(2) . . . . ?
C12 C13 C14 C9 3(3) . . . . ?
C12 C13 C14 C2 -174.8(18) . . . . ?
C8 C2 C14 C9 -57.9(17) . . . . ?
C20 C2 C14 C9 51.4(18) . . . . ?
C8 C2 C14 C13 120(2) . . . . ?
C20 C2 C14 C13 -131(2) . . . . ?
C12 C11 N3 Pd2 4(3) . . . . ?
C10 C11 N3 Pd2 -176(2) . . . . ?
C11 C12 N4 Pd2 -7(3) . . . . ?
C13 C12 N4 Pd2 176.3(18) . . . . ?
C9 C1 C15 C20 51.7(19) . . . . ?
C3 C1 C15 C20 -55.2(19) . . . . ?
C9 C1 C15 C16 -125(2) . . . . ?
C3 C1 C15 C16 129(2) . . . . ?
C20 C15 C16 C17 3(4) . . . . ?
C1 C15 C16 C17 179(2) . . . . ?
C15 C16 C17 C18 -3(4) . . . . ?
C16 C17 C18 C19 1(5) . . . . ?
C17 C18 C19 C20 1(4) . . . . ?
C16 C15 C20 C19 -1(4) . . . . ?
C1 C15 C20 C19 -177.0(16) . . . . ?
C16 C15 C20 C2 179.4(17) . . . . ?
C1 C15 C20 C2 3(3) . . . . ?
C18 C19 C20 C15 -2(3) . . . . ?
C18 C19 C20 C2 178.5(19) . . . . ?
C8 C2 C20 C15 52.8(19) . . . . ?
C14 C2 C20 C15 -55.6(19) . . . . ?
C8 C2 C20 C19 -127(2) . . . . ?
C14 C2 C20 C19 124(2) . . . . ?
C29 C21 C23 C28 -55.3(19) . . . . ?
C35 C21 C23 C28 53(2) . . . . ?
C29 C21 C23 C24 123(2) . . . . ?
C35 C21 C23 C24 -128(2) . . . . ?
C28 C23 C24 C25 -6(4) . . . . ?
C21 C23 C24 C25 175.3(19) . . . . ?
C23 C24 C25 C26 6(4) . . . . ?
C23 C24 C25 N5 173(2) . . . . ?
C24 C25 C26 C27 -6(5) . . . . ?
N5 C25 C26 C27 -172(2) . . . . ?
C24 C25 C26 N6 -176(2) . . . . ?
N5 C25 C26 N6 17(4) . . . . ?
C25 C26 C27 C28 4(4) . . . . ?
N6 C26 C27 C28 174(2) . . . . ?
C24 C23 C28 C27 6(4) . . . . ?
C21 C23 C28 C27 -175.9(18) . . . . ?
C24 C23 C28 C22 -177.2(18) . . . . ?
C21 C23 C28 C22 1(3) . . . . ?
C26 C27 C28 C23 -4(4) . . . . ?
C26 C27 C28 C22 179.1(18) . . . . ?
C40 C22 C28 C23 -55.5(19) . . . . ?
C34 C22 C28 C23 54.5(19) . . . . ?
C40 C22 C28 C27 122(2) . . . . ?
C34 C22 C28 C27 -128(2) . . . . ?
C26 C25 N5 Pd2 -16(3) . . . . ?
C24 C25 N5 Pd2 177(2) . . . . ?
C25 C26 N6 Pd2 -10(3) . . . . ?
C27 C26 N6 Pd2 179.8(18) . . . . ?
C23 C21 C29 C34 54.0(18) . . . . ?
C35 C21 C29 C34 -53.3(18) . . . . ?
C23 C21 C29 C30 -123(2) . . . . ?
C35 C21 C29 C30 130(2) . . . . ?
C34 C29 C30 C31 3(4) . . . . ?
C21 C29 C30 C31 180(2) . . . . ?
C29 C30 C31 C32 -1(4) . . . . ?
C29 C30 C31 N7 -177(2) . . . . ?
C30 C31 C32 C33 -1(5) . . . . ?
N7 C31 C32 C33 175(2) . . . . ?
C30 C31 C32 N8 -177(2) . . . . ?
N7 C31 C32 N8 -2(4) . . . . ?
C31 C32 C33 C34 1(4) . . . . ?
N8 C32 C33 C34 177(2) . . . . ?
C30 C29 C34 C33 -3(4) . . . . ?
C21 C29 C34 C33 -179.7(17) . . . . ?
C30 C29 C34 C22 176.9(18) . . . . ?
C21 C29 C34 C22 0(2) . . . . ?
C32 C33 C34 C29 1(4) . . . . ?
C32 C33 C34 C22 -179(2) . . . . ?
C40 C22 C34 C29 53.6(18) . . . . ?
C28 C22 C34 C29 -55.8(18) . . . . ?
C40 C22 C34 C33 -127(2) . . . . ?
C28 C22 C34 C33 124(2) . . . . ?
C32 C31 N7 Pd3 -8(3) . . . . ?
C30 C31 N7 Pd3 168(2) . . . . ?
C31 C32 N8 Pd3 10(3) . . . . ?
C33 C32 N8 Pd3 -167(2) . . . . ?
C29 C21 C35 C40 53(2) . . . . ?
C23 C21 C35 C40 -54(2) . . . . ?
C29 C21 C35 C36 -123(2) . . . . ?
C23 C21 C35 C36 131(2) . . . . ?
C40 C35 C36 C37 8(4) . . . . ?
C21 C35 C36 C37 -177(2) . . . . ?
C35 C36 C37 C38 -13(5) . . . . ?
C36 C37 C38 C39 10(6) . . . . ?
C37 C38 C39 C40 -2(5) . . . . ?
C36 C35 C40 C39 -1(4) . . . . ?
C21 C35 C40 C39 -176(2) . . . . ?
C36 C35 C40 C22 176.3(18) . . . . ?
C21 C35 C40 C22 1(3) . . . . ?
C38 C39 C40 C35 -3(4) . . . . ?
C38 C39 C40 C22 -179(2) . . . . ?
C28 C22 C40 C35 55(2) . . . . ?
C34 C22 C40 C35 -54(2) . . . . ?
C28 C22 C40 C39 -128(2) . . . . ?
C34 C22 C40 C39 123(2) . . . . ?
C55 C41 C43 C48 53(2) . . . . ?
C49 C41 C43 C48 -54.7(19) . . . . ?
C55 C41 C43 C44 -125(2) . . . . ?
C49 C41 C43 C44 127(2) . . . . ?
C48 C43 C44 C45 0(4) . . . . ?
C41 C43 C44 C45 178(2) . . . . ?
C43 C44 C45 C46 -3(5) . . . . ?
C43 C44 C45 N9 178(2) . . . . ?
C44 C45 C46 C47 7(5) . . . . ?
N9 C45 C46 C47 -175(2) . . . . ?
C44 C45 C46 N10 175(3) . . . . ?
N9 C45 C46 N10 -6(4) . . . . ?
C45 C46 C47 C48 -6(4) . . . . ?
N10 C46 C47 C48 -175(2) . . . . ?
C44 C43 C48 C47 0(4) . . . . ?
C41 C43 C48 C47 -178.3(18) . . . . ?
C44 C43 C48 C42 179(2) . . . . ?
C41 C43 C48 C42 1(3) . . . . ?
C46 C47 C48 C43 3(4) . . . . ?
C46 C47 C48 C42 -175.7(19) . . . . ?
C54 C42 C48 C43 55.5(18) . . . . ?
C60 C42 C48 C43 -54.2(18) . . . . ?
C54 C42 C48 C47 -126(2) . . . . ?
C60 C42 C48 C47 125(2) . . . . ?
C46 C45 N9 Pd3 9(4) . . . . ?
C44 C45 N9 Pd3 -172(2) . . . . ?
C45 C46 N10 Pd3 0(3) . . . . ?
C47 C46 N10 Pd3 169(2) . . . . ?
C55 C41 C49 C54 -56(2) . . . . ?
C43 C41 C49 C54 52(2) . . . . ?
C55 C41 C49 C50 130(2) . . . . ?
C43 C41 C49 C50 -121(2) . . . . ?
C54 C49 C50 C51 5(4) . . . . ?
C41 C49 C50 C51 178(2) . . . . ?
C49 C50 C51 C52 -2(5) . . . . ?
C49 C50 C51 N11 -175(2) . . . . ?
C50 C51 C52 C53 -2(5) . . . . ?
N11 C51 C52 C53 172(2) . . . . ?
C50 C51 C52 N12 -180(2) . . . . ?
N11 C51 C52 N12 -6(5) . . . . ?
C51 C52 C53 C54 2(5) . . . . ?
N12 C52 C53 C54 180(2) . . . . ?
C50 C49 C54 C53 -5(4) . . . . ?
C41 C49 C54 C53 -178.6(18) . . . . ?
C50 C49 C54 C42 176.5(19) . . . . ?
C41 C49 C54 C42 3(3) . . . . ?
C52 C53 C54 C49 2(4) . . . . ?
C52 C53 C54 C42 180(2) . . . . ?
C60 C42 C54 C49 51(2) . . . . ?
C48 C42 C54 C49 -58.2(19) . . . . ?
C60 C42 C54 C53 -128(2) . . . . ?
C48 C42 C54 C53 123(2) . . . . ?
C52 C51 N11 Pd4 1(4) . . . . ?
C50 C51 N11 Pd4 176(2) . . . . ?
C51 C52 N12 Pd4 7(3) . . . . ?
C53 C52 N12 Pd4 -171(2) . . . . ?
C43 C41 C55 C60 -51.6(19) . . . . ?
C49 C41 C55 C60 55.0(18) . . . . ?
C43 C41 C55 C56 128(2) . . . . ?
C49 C41 C55 C56 -125(2) . . . . ?
C60 C55 C56 C57 -2(4) . . . . ?
C41 C55 C56 C57 178.0(19) . . . . ?
C55 C56 C57 C58 7(4) . . . . ?
C56 C57 C58 C59 -13(5) . . . . ?
C57 C58 C59 C60 13(4) . . . . ?
C56 C55 C60 C59 3(4) . . . . ?
C41 C55 C60 C59 -177.4(17) . . . . ?
C56 C55 C60 C42 178.5(17) . . . . ?
C41 C55 C60 C42 -2(2) . . . . ?
C58 C59 C60 C55 -8(4) . . . . ?
C58 C59 C60 C42 177(2) . . . . ?
C54 C42 C60 C55 -51.8(19) . . . . ?
C48 C42 C60 C55 56.1(19) . . . . ?
C54 C42 C60 C59 124(2) . . . . ?
C48 C42 C60 C59 -128(2) . . . . ?
C75 C61 C63 C68 51.6(19) . . . . ?
C69 C61 C63 C68 -56.3(19) . . . . ?
C75 C61 C63 C64 -124(2) . . . . ?
C69 C61 C63 C64 128(2) . . . . ?
C68 C63 C64 C65 2(4) . . . . ?
C61 C63 C64 C65 177.4(19) . . . . ?
C63 C64 C65 C66 -4(4) . . . . ?
C63 C64 C65 N13 -179(2) . . . . ?
C64 C65 C66 C67 4(5) . . . . ?
N13 C65 C66 C67 180(2) . . . . ?
C64 C65 C66 N14 179(2) . . . . ?
N13 C65 C66 N14 -5(4) . . . . ?
C65 C66 C67 C68 -3(4) . . . . ?
N14 C66 C67 C68 -178(2) . . . . ?
C64 C63 C68 C67 -1(4) . . . . ?
C61 C63 C68 C67 -176.6(17) . . . . ?
C64 C63 C68 C62 178.7(17) . . . . ?
C61 C63 C68 C62 3(3) . . . . ?
C66 C67 C68 C63 1(4) . . . . ?
C66 C67 C68 C62 -178.2(19) . . . . ?
C74 C62 C68 C63 53.8(19) . . . . ?
C80 C62 C68 C63 -55.6(19) . . . . ?
C74 C62 C68 C67 -127(2) . . . . ?
C80 C62 C68 C67 124(2) . . . . ?
C66 C65 N13 Pd4 -1(3) . . . . ?
C64 C65 N13 Pd4 174.0(19) . . . . ?
C65 C66 N14 Pd4 9(3) . . . . ?
C67 C66 N14 Pd4 -175(2) . . . . ?
C75 C61 C69 C74 -54.2(18) . . . . ?
C63 C61 C69 C74 55.1(18) . . . . ?
C75 C61 C69 C70 125(2) . . . . ?
C63 C61 C69 C70 -126(2) . . . . ?
C74 C69 C70 C71 -2(3) . . . . ?
C61 C69 C70 C71 178.7(18) . . . . ?
C69 C70 C71 C72 3(4) . . . . ?
C69 C70 C71 N15 -174(2) . . . . ?
C70 C71 C72 C73 -4(4) . . . . ?
N15 C71 C72 C73 173(2) . . . . ?
C70 C71 C72 N16 -178(2) . . . . ?
N15 C71 C72 N16 -1(4) . . . . ?
C71 C72 C73 C74 3(4) . . . . ?
N16 C72 C73 C74 177.2(19) . . . . ?
C70 C69 C74 C73 2(3) . . . . ?
C61 C69 C74 C73 -178.8(16) . . . . ?
C70 C69 C74 C62 -179.3(16) . . . . ?
C61 C69 C74 C62 0(2) . . . . ?
C72 C73 C74 C69 -2(3) . . . . ?
C72 C73 C74 C62 179.0(17) . . . . ?
C80 C62 C74 C69 54.6(17) . . . . ?
C68 C62 C74 C69 -55.1(17) . . . . ?
C80 C62 C74 C73 -127(2) . . . . ?
C68 C62 C74 C73 124(2) . . . . ?
C72 C71 N15 Pd5 -4(3) . . . . ?
C70 C71 N15 Pd5 173.0(19) . . . . ?
C71 C72 N16 Pd5 5(3) . . . . ?
C73 C72 N16 Pd5 -168.9(18) . . . . ?
C69 C61 C75 C80 53.7(19) . . . . ?
C63 C61 C75 C80 -53.3(19) . . . . ?
C69 C61 C75 C76 -126(2) . . . . ?
C63 C61 C75 C76 127(2) . . . . ?
C80 C75 C76 C77 1(4) . . . . ?
C61 C75 C76 C77 -178(2) . . . . ?
C75 C76 C77 C78 -5(5) . . . . ?
C76 C77 C78 C79 6(5) . . . . ?
C77 C78 C79 C80 -4(4) . . . . ?
C76 C75 C80 C79 0(4) . . . . ?
C61 C75 C80 C79 -179.9(17) . . . . ?
C76 C75 C80 C62 -179.6(18) . . . . ?
C61 C75 C80 C62 0(2) . . . . ?
C78 C79 C80 C75 1(3) . . . . ?
C78 C79 C80 C62 -179.1(18) . . . . ?
C74 C62 C80 C75 -55.4(19) . . . . ?
C68 C62 C80 C75 54.3(19) . . . . ?
C74 C62 C80 C79 125(2) . . . . ?
C68 C62 C80 C79 -126(2) . . . . ?
C89 C81 C83 C88 -52.5(19) . . . . ?
C95 C81 C83 C88 54.9(19) . . . . ?
C89 C81 C83 C84 122(2) . . . . ?
C95 C81 C83 C84 -130(2) . . . . ?
C88 C83 C84 C85 -4(4) . . . . ?
C81 C83 C84 C85 -179(2) . . . . ?
C83 C84 C85 C86 3(4) . . . . ?
C83 C84 C85 N17 175(2) . . . . ?
C84 C85 C86 C87 -1(5) . . . . ?
N17 C85 C86 C87 -173(2) . . . . ?
C84 C85 C86 N18 174(2) . . . . ?
N17 C85 C86 N18 1(4) . . . . ?
C85 C86 C87 C88 0(4) . . . . ?
N18 C86 C87 C88 -174(2) . . . . ?
C84 C83 C88 C87 4(4) . . . . ?
C81 C83 C88 C87 179.0(16) . . . . ?
C84 C83 C88 C82 -176.8(18) . . . . ?
C81 C83 C88 C82 -2(2) . . . . ?
C86 C87 C88 C83 -2(3) . . . . ?
C86 C87 C88 C82 179.2(18) . . . . ?
C100 C82 C88 C83 -51.9(18) . . . . ?
C94 C82 C88 C83 56.6(18) . . . . ?
C100 C82 C88 C87 127(2) . . . . ?
C94 C82 C88 C87 -124(2) . . . . ?
C86 C85 N17 Pd5 1(3) . . . . ?
C84 C85 N17 Pd5 -172(2) . . . . ?
C85 C86 N18 Pd5 -3(3) . . . . ?
C87 C86 N18 Pd5 171.5(19) . . . . ?
C95 C81 C89 C94 -55(2) . . . . ?
C83 C81 C89 C94 53(2) . . . . ?
C95 C81 C89 C90 121(2) . . . . ?
C83 C81 C89 C90 -131(2) . . . . ?
C94 C89 C90 C91 -7(4) . . . . ?
C81 C89 C90 C91 176.7(18) . . . . ?
C89 C90 C91 C92 7(4) . . . . ?
C89 C90 C91 N19 -178(2) . . . . ?
C90 C91 C92 C93 -3(4) . . . . ?
N19 C91 C92 C93 -179(2) . . . . ?
C90 C91 C92 N20 180(2) . . . . ?
N19 C91 C92 N20 4(4) . . . . ?
C91 C92 C93 C94 0(4) . . . . ?
N20 C92 C93 C94 176(2) . . . . ?
C90 C89 C94 C93 4(4) . . . . ?
C81 C89 C94 C93 -179.5(18) . . . . ?
C90 C89 C94 C82 -175.3(18) . . . . ?
C81 C89 C94 C82 1(3) . . . . ?
C92 C93 C94 C89 0(4) . . . . ?
C92 C93 C94 C82 179.0(19) . . . . ?
C88 C82 C94 C89 -56.6(19) . . . . ?
C100 C82 C94 C89 53.0(19) . . . . ?
C88 C82 C94 C93 124(2) . . . . ?
C100 C82 C94 C93 -126(2) . . . . ?
C92 C91 N19 Pd1 -6(3) . . . . ?
C90 C91 N19 Pd1 178.1(19) . . . . ?
C91 C92 N20 Pd1 0(3) . . . . ?
C93 C92 N20 Pd1 -177(2) . . . . ?
C89 C81 C95 C100 54(2) . . . . ?
C83 C81 C95 C100 -53(2) . . . . ?
C89 C81 C95 C96 -124(2) . . . . ?
C83 C81 C95 C96 129(2) . . . . ?
C100 C95 C96 C97 -1(4) . . . . ?
C81 C95 C96 C97 177(2) . . . . ?
C95 C96 C97 C98 0(5) . . . . ?
C96 C97 C98 C99 -1(6) . . . . ?
C97 C98 C99 C100 3(5) . . . . ?
C96 C95 C100 C99 3(4) . . . . ?
C81 C95 C100 C99 -175(2) . . . . ?
C96 C95 C100 C82 178(2) . . . . ?
C81 C95 C100 C82 0(3) . . . . ?
C98 C99 C100 C95 -4(4) . . . . ?
C98 C99 C100 C82 -178(2) . . . . ?
C88 C82 C100 C95 54(2) . . . . ?
C94 C82 C100 C95 -55(2) . . . . ?
C88 C82 C100 C99 -131(2) . . . . ?
C94 C82 C100 C99 121(2) . . . . ?
C115 C101 C103 C108 53(2) . . . . ?
C109 C101 C103 C108 -55(2) . . . . ?
C115 C101 C103 C104 -127(2) . . . . ?
C109 C101 C103 C104 125(2) . . . . ?
C108 C103 C104 C105 3(4) . . . . ?
C101 C103 C104 C105 -177.6(19) . . . . ?
C103 C104 C105 C106 -3(4) . . . . ?
C103 C104 C105 N21 178(2) . . . . ?
C104 C105 C106 C107 4(5) . . . . ?
N21 C105 C106 C107 -177(2) . . . . ?
C104 C105 C106 N22 177(2) . . . . ?
N21 C105 C106 N22 -5(4) . . . . ?
C105 C106 C107 C108 -4(4) . . . . ?
N22 C106 C107 C108 -177(2) . . . . ?
C104 C103 C108 C107 -3(4) . . . . ?
C101 C103 C108 C107 177.0(18) . . . . ?
C104 C103 C108 C102 -178.6(18) . . . . ?
C101 C103 C108 C102 2(3) . . . . ?
C106 C107 C108 C103 4(4) . . . . ?
C106 C107 C108 C102 178.5(19) . . . . ?
C114 C102 C108 C103 54.4(19) . . . . ?
C120 C102 C108 C103 -55.1(19) . . . . ?
C114 C102 C108 C107 -121(2) . . . . ?
C120 C102 C108 C107 130(2) . . . . ?
C106 C105 N21 Pd6 8(3) . . . . ?
C104 C105 N21 Pd6 -173(2) . . . . ?
C105 C106 N22 Pd6 -2(3) . . . . ?
C107 C106 N22 Pd6 171(2) . . . . ?
C115 C101 C109 C114 -55.4(18) . . . . ?
C103 C101 C109 C114 51.9(18) . . . . ?
C115 C101 C109 C110 134(2) . . . . ?
C103 C101 C109 C110 -119(2) . . . . ?
C114 C109 C110 C111 6(3) . . . . ?
C101 C109 C110 C111 175.5(18) . . . . ?
C109 C110 C111 C112 -2(4) . . . . ?
C109 C110 C111 N23 -177(2) . . . . ?
C110 C111 C112 C113 0(4) . . . . ?
N23 C111 C112 C113 175(2) . . . . ?
C110 C111 C112 N24 178(2) . . . . ?
N23 C111 C112 N24 -7(4) . . . . ?
C111 C112 C113 C114 -2(4) . . . . ?
N24 C112 C113 C114 -180.0(19) . . . . ?
C110 C109 C114 C113 -8(3) . . . . ?
C101 C109 C114 C113 -178.8(16) . . . . ?
C110 C109 C114 C102 173.7(16) . . . . ?
C101 C109 C114 C102 3(2) . . . . ?
C112 C113 C114 C109 6(3) . . . . ?
C112 C113 C114 C102 -175.9(17) . . . . ?
C108 C102 C114 C109 -57.9(18) . . . . ?
C120 C102 C114 C109 51.1(18) . . . . ?
C108 C102 C114 C113 124(2) . . . . ?
C120 C102 C114 C113 -127.0(19) . . . . ?
C112 C111 N23 Pd7 7(3) . . . . ?
C110 C111 N23 Pd7 -177.6(19) . . . . ?
C111 C112 N24 Pd7 3(3) . . . . ?
C113 C112 N24 Pd7 -179.1(17) . . . . ?
C109 C101 C115 C120 52.8(19) . . . . ?
C103 C101 C115 C120 -53.8(19) . . . . ?
C109 C101 C115 C116 -128(2) . . . . ?
C103 C101 C115 C116 126(2) . . . . ?
C120 C115 C116 C117 -3(4) . . . . ?
C101 C115 C116 C117 178(2) . . . . ?
C115 C116 C117 C118 6(4) . . . . ?
C116 C117 C118 C119 -8(5) . . . . ?
C117 C118 C119 C120 4(4) . . . . ?
C116 C115 C120 C119 0(4) . . . . ?
C101 C115 C120 C119 179.4(18) . . . . ?
C116 C115 C120 C102 -178.1(18) . . . . ?
C101 C115 C120 C102 1(3) . . . . ?
C118 C119 C120 C115 -1(4) . . . . ?
C118 C119 C120 C102 177(2) . . . . ?
C114 C102 C120 C115 -54.1(19) . . . . ?
C108 C102 C120 C115 54.3(19) . . . . ?
C114 C102 C120 C119 128(2) . . . . ?
C108 C102 C120 C119 -124(2) . . . . ?
C129 C121 C123 C128 -54.8(19) . . . . ?
C135 C121 C123 C128 52.6(19) . . . . ?
C129 C121 C123 C124 124(2) . . . . ?
C135 C121 C123 C124 -129(2) . . . . ?
C128 C123 C124 C125 1(4) . . . . ?
C121 C123 C124 C125 -178.1(19) . . . . ?
C123 C124 C125 C126 -6(4) . . . . ?
C123 C124 C125 N25 -179(2) . . . . ?
C124 C125 C126 C127 11(4) . . . . ?
N25 C125 C126 C127 -176(2) . . . . ?
C124 C125 C126 N26 -177(2) . . . . ?
N25 C125 C126 N26 -4(4) . . . . ?
C125 C126 C127 C128 -9(4) . . . . ?
N26 C126 C127 C128 180(2) . . . . ?
C124 C123 C128 C127 1(4) . . . . ?
C121 C123 C128 C127 179.7(17) . . . . ?
C124 C123 C128 C122 -177.2(17) . . . . ?
C121 C123 C128 C122 2(3) . . . . ?
C126 C127 C128 C123 3(3) . . . . ?
C126 C127 C128 C122 -179.2(18) . . . . ?
C134 C122 C128 C123 53.5(19) . . . . ?
C140 C122 C128 C123 -54.9(19) . . . . ?
C134 C122 C128 C127 -125(2) . . . . ?
C140 C122 C128 C127 127(2) . . . . ?
C126 C125 N25 Pd7 -4(3) . . . . ?
C124 C125 N25 Pd7 170(2) . . . . ?
C125 C126 N26 Pd7 10(3) . . . . ?
C127 C126 N26 Pd7 -178.4(18) . . . . ?
C135 C121 C129 C134 -54.7(19) . . . . ?
C123 C121 C129 C134 53.0(19) . . . . ?
C135 C121 C129 C130 126(2) . . . . ?
C123 C121 C129 C130 -126(2) . . . . ?
C134 C129 C130 C131 -2(4) . . . . ?
C121 C129 C130 C131 176.7(19) . . . . ?
C129 C130 C131 C132 4(4) . . . . ?
C129 C130 C131 N27 -172(2) . . . . ?
C130 C131 C132 C133 -2(5) . . . . ?
N27 C131 C132 C133 174(2) . . . . ?
C130 C131 C132 N28 -176(2) . . . . ?
N27 C131 C132 N28 1(5) . . . . ?
C131 C132 C133 C134 -2(5) . . . . ?
N28 C132 C133 C134 171(2) . . . . ?
C130 C129 C134 C133 -2(4) . . . . ?
C121 C129 C134 C133 179.3(18) . . . . ?
C130 C129 C134 C122 -180.0(17) . . . . ?
C121 C129 C134 C122 1(3) . . . . ?
C132 C133 C134 C129 4(4) . . . . ?
C132 C133 C134 C122 -178(2) . . . . ?
C128 C122 C134 C129 -55.4(19) . . . . ?
C140 C122 C134 C129 53.7(19) . . . . ?
C128 C122 C134 C133 126(2) . . . . ?
C140 C122 C134 C133 -125(2) . . . . ?
C132 C131 N27 Pd8 -9(3) . . . . ?
C130 C131 N27 Pd8 168(2) . . . . ?
C131 C132 N28 Pd8 7(4) . . . . ?
C133 C132 N28 Pd8 -166(2) . . . . ?
C129 C121 C135 C140 53(2) . . . . ?
C123 C121 C135 C140 -54(2) . . . . ?
C129 C121 C135 C136 -129(2) . . . . ?
C123 C121 C135 C136 124(2) . . . . ?
C140 C135 C136 C137 -1(4) . . . . ?
C121 C135 C136 C137 -179(2) . . . . ?
C135 C136 C137 C138 3(6) . . . . ?
C136 C137 C138 C139 -1(6) . . . . ?
C137 C138 C139 C140 -3(5) . . . . ?
C136 C135 C140 C139 -3(4) . . . . ?
C121 C135 C140 C139 175(2) . . . . ?
C136 C135 C140 C122 -176(2) . . . . ?
C121 C135 C140 C122 1(3) . . . . ?
C138 C139 C140 C135 5(4) . . . . ?
C138 C139 C140 C122 178(2) . . . . ?
C134 C122 C140 C135 -55(2) . . . . ?
C128 C122 C140 C135 54(2) . . . . ?
C134 C122 C140 C139 131(2) . . . . ?
C128 C122 C140 C139 -120(2) . . . . ?
C155 C141 C143 C148 54.3(19) . . . . ?
C149 C141 C143 C148 -54(2) . . . . ?
C155 C141 C143 C144 -128(2) . . . . ?
C149 C141 C143 C144 124(2) . . . . ?
C148 C143 C144 C145 -3(4) . . . . ?
C141 C143 C144 C145 179(2) . . . . ?
C143 C144 C145 C146 7(4) . . . . ?
C143 C144 C145 N29 177(2) . . . . ?
C144 C145 C146 C147 -8(5) . . . . ?
N29 C145 C146 C147 -179(2) . . . . ?
C144 C145 C146 N30 175(2) . . . . ?
N29 C145 C146 N30 4(4) . . . . ?
C145 C146 C147 C148 5(4) . . . . ?
N30 C146 C147 C148 -178(2) . . . . ?
C144 C143 C148 C147 0(4) . . . . ?
C141 C143 C148 C147 177.8(18) . . . . ?
C144 C143 C148 C142 -178.1(18) . . . . ?
C141 C143 C148 C142 0(3) . . . . ?
C146 C147 C148 C143 -1(4) . . . . ?
C146 C147 C148 C142 177(2) . . . . ?
C154 C142 C148 C143 55.1(19) . . . . ?
C160 C142 C148 C143 -54.3(19) . . . . ?
C154 C142 C148 C147 -123(2) . . . . ?
C160 C142 C148 C147 128(2) . . . . ?
C146 C145 N29 Pd8 -3(4) . . . . ?
C144 C145 N29 Pd8 -174(2) . . . . ?
C145 C146 N30 Pd8 -3(3) . . . . ?
C147 C146 N30 Pd8 179(2) . . . . ?
C155 C141 C149 C154 -54(2) . . . . ?
C143 C141 C149 C154 53(2) . . . . ?
C155 C141 C149 C150 127(2) . . . . ?
C143 C141 C149 C150 -125(2) . . . . ?
C154 C149 C150 C151 -6(4) . . . . ?
C141 C149 C150 C151 173(2) . . . . ?
C149 C150 C151 C152 5(5) . . . . ?
C149 C150 C151 N31 -179(2) . . . . ?
C150 C151 C152 C153 0(5) . . . . ?
N31 C151 C152 C153 -176(2) . . . . ?
C150 C151 C152 N32 173(2) . . . . ?
N31 C151 C152 N32 -3(5) . . . . ?
C151 C152 C153 C154 -4(5) . . . . ?
N32 C152 C153 C154 -177(2) . . . . ?
C150 C149 C154 C153 2(4) . . . . ?
C141 C149 C154 C153 -176.8(19) . . . . ?
C150 C149 C154 C142 179.2(19) . . . . ?
C141 C149 C154 C142 0(3) . . . . ?
C152 C153 C154 C149 3(4) . . . . ?
C152 C153 C154 C142 -174(2) . . . . ?
C148 C142 C154 C149 -56(2) . . . . ?
C160 C142 C154 C149 53(2) . . . . ?
C148 C142 C154 C153 121(2) . . . . ?
C160 C142 C154 C153 -130(2) . . . . ?
C152 C151 N31 Pd9 -7(4) . . . . ?
C150 C151 N31 Pd9 177(2) . . . . ?
C151 C152 N32 Pd9 11(4) . . . . ?
C153 C152 N32 Pd9 -176(2) . . . . ?
C149 C141 C155 C160 54.6(19) . . . . ?
C143 C141 C155 C160 -52.8(19) . . . . ?
C149 C141 C155 C156 -129(2) . . . . ?
C143 C141 C155 C156 123(2) . . . . ?
C160 C155 C156 C157 -3(4) . . . . ?
C141 C155 C156 C157 -178(2) . . . . ?
C155 C156 C157 C158 4(5) . . . . ?
C156 C157 C158 C159 -2(5) . . . . ?
C157 C158 C159 C160 -1(5) . . . . ?
C156 C155 C160 C159 -1(4) . . . . ?
C141 C155 C160 C159 175.3(19) . . . . ?
C156 C155 C160 C142 -177.5(19) . . . . ?
C141 C155 C160 C142 -1(3) . . . . ?
C158 C159 C160 C155 3(4) . . . . ?
C158 C159 C160 C142 179(2) . . . . ?
C148 C142 C160 C155 56.2(19) . . . . ?
C154 C142 C160 C155 -53(2) . . . . ?
C148 C142 C160 C159 -120(2) . . . . ?
C154 C142 C160 C159 131(2) . . . . ?
C175 C161 C163 C168 51(2) . . . . ?
C169 C161 C163 C168 -56(2) . . . . ?
C175 C161 C163 C164 -124(2) . . . . ?
C169 C161 C163 C164 128(2) . . . . ?
C168 C163 C164 C165 0(4) . . . . ?
C161 C163 C164 C165 176(2) . . . . ?
C163 C164 C165 C166 1(4) . . . . ?
C163 C164 C165 N33 176(2) . . . . ?
C164 C165 C166 C167 -2(5) . . . . ?
N33 C165 C166 C167 -177(2) . . . . ?
C164 C165 C166 N34 -180(2) . . . . ?
N33 C165 C166 N34 4(4) . . . . ?
C165 C166 C167 C168 1(4) . . . . ?
N34 C166 C167 C168 180(2) . . . . ?
C164 C163 C168 C167 0(4) . . . . ?
C161 C163 C168 C167 -176.1(18) . . . . ?
C164 C163 C168 C162 179.0(18) . . . . ?
C161 C163 C168 C162 3(3) . . . . ?
C166 C167 C168 C163 0(4) . . . . ?
C166 C167 C168 C162 -180(2) . . . . ?
C174 C162 C168 C163 52(2) . . . . ?
C180 C162 C168 C163 -55.6(19) . . . . ?
C174 C162 C168 C167 -128(2) . . . . ?
C180 C162 C168 C167 124(2) . . . . ?
C166 C165 N33 Pd9 -10(3) . . . . ?
C164 C165 N33 Pd9 174(2) . . . . ?
C165 C166 N34 Pd9 3(3) . . . . ?
C167 C166 N34 Pd9 -175(2) . . . . ?
C175 C161 C169 C174 -53.9(19) . . . . ?
C163 C161 C169 C174 53.4(19) . . . . ?
C175 C161 C169 C170 129(2) . . . . ?
C163 C161 C169 C170 -124(2) . . . . ?
C174 C169 C170 C171 1(3) . . . . ?
C161 C169 C170 C171 178.1(18) . . . . ?
C169 C170 C171 C172 -2(4) . . . . ?
C169 C170 C171 N35 -177(2) . . . . ?
C170 C171 C172 C173 3(4) . . . . ?
N35 C171 C172 C173 178(2) . . . . ?
C170 C171 C172 N36 -177(2) . . . . ?
N35 C171 C172 N36 -3(4) . . . . ?
C171 C172 C173 C174 -3(4) . . . . ?
N36 C172 C173 C174 178(2) . . . . ?
C170 C169 C174 C173 -1(4) . . . . ?
C161 C169 C174 C173 -178.5(16) . . . . ?
C170 C169 C174 C162 178.4(16) . . . . ?
C161 C169 C174 C162 1(3) . . . . ?
C172 C173 C174 C169 2(3) . . . . ?
C172 C173 C174 C162 -177.2(18) . . . . ?
C168 C162 C174 C169 -54.9(19) . . . . ?
C180 C162 C174 C169 53.0(19) . . . . ?
C168 C162 C174 C173 125(2) . . . . ?
C180 C162 C174 C173 -128(2) . . . . ?
C172 C171 N35 Pd10 0(3) . . . . ?
C170 C171 N35 Pd10 174.9(18) . . . . ?
C171 C172 N36 Pd10 4(3) . . . . ?
C173 C172 N36 Pd10 -177.1(19) . . . . ?
C169 C161 C175 C180 52(2) . . . . ?
C163 C161 C175 C180 -54(2) . . . . ?
C169 C161 C175 C176 -123(2) . . . . ?
C163 C161 C175 C176 131(2) . . . . ?
C180 C175 C176 C177 2(4) . . . . ?
C161 C175 C176 C177 177(2) . . . . ?
C175 C176 C177 C178 -2(5) . . . . ?
C176 C177 C178 C179 2(5) . . . . ?
C177 C178 C179 C180 -1(4) . . . . ?
C176 C175 C180 C179 -1(4) . . . . ?
C161 C175 C180 C179 -175.9(19) . . . . ?
C176 C175 C180 C162 177(2) . . . . ?
C161 C175 C180 C162 2(3) . . . . ?
C178 C179 C180 C175 0(4) . . . . ?
C178 C179 C180 C162 -178(2) . . . . ?
C168 C162 C180 C175 53(2) . . . . ?
C174 C162 C180 C175 -55(2) . . . . ?
C168 C162 C180 C179 -129(2) . . . . ?
C174 C162 C180 C179 123(2) . . . . ?
C195 C181 C183 C188 52.0(18) . . . . ?
C189 C181 C183 C188 -54.7(18) . . . . ?
C195 C181 C183 C184 -131(2) . . . . ?
C189 C181 C183 C184 122(2) . . . . ?
C188 C183 C184 C185 0(3) . . . . ?
C181 C183 C184 C185 -176.8(18) . . . . ?
C183 C184 C185 C186 4(4) . . . . ?
C183 C184 C185 N37 179(2) . . . . ?
C184 C185 C186 C187 -8(4) . . . . ?
N37 C185 C186 C187 177(2) . . . . ?
C184 C185 C186 N38 -180(2) . . . . ?
N37 C185 C186 N38 5(4) . . . . ?
C185 C186 C187 C188 7(4) . . . . ?
N38 C186 C187 C188 178(2) . . . . ?
C184 C183 C188 C187 -1(3) . . . . ?
C181 C183 C188 C187 176.4(17) . . . . ?
C184 C183 C188 C182 -175.1(16) . . . . ?
C181 C183 C188 C182 2(2) . . . . ?
C186 C187 C188 C183 -3(3) . . . . ?
C186 C187 C188 C182 171.0(18) . . . . ?
C194 C182 C188 C183 53.7(18) . . . . ?
C200 C182 C188 C183 -54.7(18) . . . . ?
C194 C182 C188 C187 -121(2) . . . . ?
C200 C182 C188 C187 131(2) . . . . ?
C186 C185 N37 Pd10 5(3) . . . . ?
C184 C185 N37 Pd10 -170(2) . . . . ?
C185 C186 N38 Pd10 -13(3) . . . . ?
C187 C186 N38 Pd10 175.7(19) . . . . ?
C183 C181 C189 C194 51.6(19) . . . . ?
C195 C181 C189 C194 -56.2(19) . . . . ?
C183 C181 C189 C190 -127(2) . . . . ?
C195 C181 C189 C190 126(2) . . . . ?
C194 C189 C190 C191 1(3) . . . . ?
C181 C189 C190 C191 179.3(19) . . . . ?
C189 C190 C191 C192 0(4) . . . . ?
C189 C190 C191 N39 -178(2) . . . . ?
C190 C191 C192 C193 1(5) . . . . ?
N39 C191 C192 C193 178(2) . . . . ?
C190 C191 C192 N40 -177(2) . . . . ?
N39 C191 C192 N40 1(4) . . . . ?
C191 C192 C193 C194 -2(4) . . . . ?
N40 C192 C193 C194 175(2) . . . . ?
C190 C189 C194 C193 -3(4) . . . . ?
C181 C189 C194 C193 178.8(18) . . . . ?
C190 C189 C194 C182 -179.1(17) . . . . ?
C181 C189 C194 C182 3(3) . . . . ?
C192 C193 C194 C189 4(4) . . . . ?
C192 C193 C194 C182 179(2) . . . . ?
C188 C182 C194 C189 -56.7(19) . . . . ?
C200 C182 C194 C189 52.3(19) . . . . ?
C188 C182 C194 C193 127(2) . . . . ?
C200 C182 C194 C193 -124(2) . . . . ?
C192 C191 N39 Pd6 0(3) . . . . ?
C190 C191 N39 Pd6 178(2) . . . . ?
C191 C192 N40 Pd6 -1(3) . . . . ?
C193 C192 N40 Pd6 -179(2) . . . . ?
C183 C181 C195 C200 -53(2) . . . . ?
C189 C181 C195 C200 54(2) . . . . ?
C183 C181 C195 C196 129(2) . . . . ?
C189 C181 C195 C196 -124(2) . . . . ?
C200 C195 C196 C197 -1(4) . . . . ?
C181 C195 C196 C197 177(2) . . . . ?
C195 C196 C197 C198 0(5) . . . . ?
C196 C197 C198 C199 2(6) . . . . ?
C197 C198 C199 C200 -3(5) . . . . ?
C196 C195 C200 C199 1(4) . . . . ?
C181 C195 C200 C199 -177.5(19) . . . . ?
C196 C195 C200 C182 178.7(19) . . . . ?
C181 C195 C200 C182 0(3) . . . . ?
C198 C199 C200 C195 1(4) . . . . ?
C198 C199 C200 C182 -177(2) . . . . ?
C188 C182 C200 C195 54(2) . . . . ?
C194 C182 C200 C195 -55(2) . . . . ?
C188 C182 C200 C199 -128(2) . . . . ?
C194 C182 C200 C199 123(2) . . . . ?
C206 C201 C202 C203 -0.9(18) . . . . ?
C242 C201 C202 C203 177.8(15) . . . . ?
C206 C201 C202 O1B 179(2) . . . . ?
C242 C201 C202 O1B -2(2) . . . . ?
C206 C201 C202 O1A 179(2) . . . . ?
C242 C201 C202 O1A -2(2) . . . . ?
C201 C202 C203 C204 4.2(17) . . . . ?
O1B C202 C203 C204 -176(2) . . . . ?
O1A C202 C203 C204 -176(2) . . . . ?
C202 C203 C204 C205 -4(3) . . . . ?
C202 C203 C204 C207 -175.2(17) . . . . ?
C203 C204 C205 O5 -168(2) . . . . ?
C207 C204 C205 O5 3(4) . . . . ?
C203 C204 C205 C206 1(4) . . . . ?
C207 C204 C205 C206 172(2) . . . . ?
C202 C201 C206 C205 -2(3) . . . . ?
C242 C201 C206 C205 179(2) . . . . ?
O5 C205 C206 C201 171(2) . . . . ?
C204 C205 C206 C201 2(4) . . . . ?
C203 C204 C207 C208 -51(3) . . . . ?
C205 C204 C207 C208 138(2) . . . . ?
C204 C207 C208 C213 115(2) . . . . ?
C204 C207 C208 C209 -61(2) . . . . ?
C213 C208 C209 C210 0.8(17) . . . . ?
C207 C208 C209 C210 176.9(16) . . . . ?
C213 C208 C209 O9B -179(2) . . . . ?
C207 C208 C209 O9B -3(2) . . . . ?
C213 C208 C209 O9A -179(2) . . . . ?
C207 C208 C209 O9A -3(2) . . . . ?
C208 C209 C210 C211 0.1(17) . . . . ?
O9B C209 C210 C211 -180(2) . . . . ?
O9A C209 C210 C211 -180(2) . . . . ?
C209 C210 C211 C212 1(3) . . . . ?
C209 C210 C211 C214 -176.5(17) . . . . ?
C210 C211 C212 O13 179(2) . . . . ?
C214 C211 C212 O13 -4(4) . . . . ?
C210 C211 C212 C213 -3(4) . . . . ?
C214 C211 C212 C213 175(2) . . . . ?
C209 C208 C213 C212 -3(3) . . . . ?
C207 C208 C213 C212 -179(2) . . . . ?
O13 C212 C213 C208 -178(2) . . . . ?
C211 C212 C213 C208 3(4) . . . . ?
C210 C211 C214 C215 93(3) . . . . ?
C212 C211 C214 C215 -85(3) . . . . ?
C211 C214 C215 C220 28(3) . . . . ?
C211 C214 C215 C216 -143.4(15) . . . . ?
C220 C215 C216 O17 -177(2) . . . . ?
C214 C215 C216 O17 -5(2) . . . . ?
C220 C215 C216 C217 3.4(17) . . . . ?
C214 C215 C216 C217 175.1(16) . . . . ?
O17 C216 C217 C218 178(3) . . . . ?
C215 C216 C217 C218 -2.0(19) . . . . ?
C216 C217 C218 C219 3(4) . . . . ?
C216 C217 C218 C221 -177.9(19) . . . . ?
C217 C218 C219 C220 -6(4) . . . . ?
C221 C218 C219 C220 175(2) . . . . ?
C217 C218 C219 O21B 172(3) . . . . ?
C221 C218 C219 O21B -7(5) . . . . ?
C217 C218 C219 O21A 172(3) . . . . ?
C221 C218 C219 O21A -7(5) . . . . ?
C216 C215 C220 C219 -6(3) . . . . ?
C214 C215 C220 C219 -179(2) . . . . ?
C218 C219 C220 C215 8(4) . . . . ?
O21B C219 C220 C215 -170(2) . . . . ?
O21A C219 C220 C215 -170(2) . . . . ?
C217 C218 C221 C222 75(3) . . . . ?
C219 C218 C221 C222 -107(3) . . . . ?
C218 C221 C222 C227 -86(2) . . . . ?
C218 C221 C222 C223 90.4(18) . . . . ?
C227 C222 C223 O25 175(2) . . . . ?
C221 C222 C223 O25 -2(2) . . . . ?
C227 C222 C223 C224 0.3(19) . . . . ?
C221 C222 C223 C224 -176.6(17) . . . . ?
O25 C223 C224 C225 -171(3) . . . . ?
C222 C223 C224 C225 3.5(19) . . . . ?
C223 C224 C225 C226 -11(4) . . . . ?
C223 C224 C225 C228 179.9(19) . . . . ?
C224 C225 C226 C227 15(5) . . . . ?
C228 C225 C226 C227 -176(3) . . . . ?
C224 C225 C226 O29B 178(3) . . . . ?
C228 C225 C226 O29B -13(5) . . . . ?
C224 C225 C226 O29A 178(3) . . . . ?
C228 C225 C226 O29A -13(5) . . . . ?
C223 C222 C227 C226 4(4) . . . . ?
C221 C222 C227 C226 -179(3) . . . . ?
C225 C226 C227 C222 -12(5) . . . . ?
O29B C226 C227 C222 -171(3) . . . . ?
O29A C226 C227 C222 -171(3) . . . . ?
C224 C225 C228 C229 -23(4) . . . . ?
C226 C225 C228 C229 168(3) . . . . ?
C225 C228 C229 C234 -97(3) . . . . ?
C225 C228 C229 C230 86(3) . . . . ?
C234 C229 C230 O33 -173(2) . . . . ?
C228 C229 C230 O33 4(2) . . . . ?
C234 C229 C230 C231 3.2(19) . . . . ?
C228 C229 C230 C231 -179.3(16) . . . . ?
O33 C230 C231 C232 175(3) . . . . ?
C229 C230 C231 C232 -1.4(18) . . . . ?
C230 C231 C232 C233 5(4) . . . . ?
C230 C231 C232 C235 -178.8(18) . . . . ?
C231 C232 C233 O37B -180(3) . . . . ?
C235 C232 C233 O37B 4(5) . . . . ?
C231 C232 C233 O37A -180(3) . . . . ?
C235 C232 C233 O37A 4(5) . . . . ?
C231 C232 C233 C234 -9(5) . . . . ?
C235 C232 C233 C234 174(3) . . . . ?
C230 C229 C234 C233 -9(4) . . . . ?
C228 C229 C234 C233 174(3) . . . . ?
O37B C233 C234 C229 -179(3) . . . . ?
O37A C233 C234 C229 -179(3) . . . . ?
C232 C233 C234 C229 11(5) . . . . ?
C231 C232 C235 C236 -100(3) . . . . ?
C233 C232 C235 C236 77(3) . . . . ?
C232 C235 C236 C241 -108(2) . . . . ?
C232 C235 C236 C237 69(2) . . . . ?
C241 C236 C237 O41 -170(2) . . . . ?
C235 C236 C237 O41 12(2) . . . . ?
C241 C236 C237 C238 1.1(17) . . . . ?
C235 C236 C237 C238 -176.7(16) . . . . ?
O41 C237 C238 C239 169(2) . . . . ?
C236 C237 C238 C239 0.0(15) . . . . ?
C237 C238 C239 C240 1(3) . . . . ?
C237 C238 C239 C242 176.5(15) . . . . ?
C238 C239 C240 C241 -2(4) . . . . ?
C242 C239 C240 C241 -178(2) . . . . ?
C238 C239 C240 O45 -172(2) . . . . ?
C242 C239 C240 O45 12(4) . . . . ?
C237 C236 C241 C240 -3(3) . . . . ?
C235 C236 C241 C240 175(2) . . . . ?
C239 C240 C241 C236 3(4) . . . . ?
O45 C240 C241 C236 173(2) . . . . ?
C238 C239 C242 C201 -106(2) . . . . ?
C240 C239 C242 C201 71(3) . . . . ?
C206 C201 C242 C239 -110(2) . . . . ?
C202 C201 C242 C239 71(2) . . . . ?
C203 C202 O1A C243 -38(2) . . . . ?
C201 C202 O1A C243 142.2(18) . . . . ?
C202 O1A C243 C244 -95(2) . . . . ?
O1A C243 C244 O2A -79(3) . . . . ?
C243 C244 O2A C245 130(3) . . . . ?
C244 O2A C245 C246 58(7) . . . . ?
O2A C245 C246 O3A 180(2) . . . . ?
C245 C246 O3A C247 -167(7) . . . . ?
C246 O3A C247 C248 128(5) . . . . ?
O3A C247 C248 O4A 53(5) . . . . ?
C247 C248 O4A C249 -151(8) . . . . ?
C203 C202 O1B C501 -38(2) . . . . ?
C201 C202 O1B C501 142.2(18) . . . . ?
C202 O1B C501 C502 -151(2) . . . . ?
O1B C501 C502 O2B 178.7(19) . . . . ?
C501 C502 O2B C503 174(3) . . . . ?
C502 O2B C503 C504 -50(4) . . . . ?
O2B C503 C504 O3B -54(4) . . . . ?
C503 C504 O3B C505 -125(4) . . . . ?
C504 O3B C505 C506 -69(4) . . . . ?
O3B C505 C506 O4B -179(2) . . . . ?
C505 C506 O4B C507 -172(9) . . . . ?
C204 C205 O5 C250 -98(3) . . . . ?
C206 C205 O5 C250 94(3) . . . . ?
C205 O5 C250 C251 179.3(15) . . . . ?
O5 C250 C251 O6 -61(3) . . . . ?
C250 C251 O6 C252 -166.4(16) . . . . ?
C251 O6 C252 C253 -79(3) . . . . ?
O6 C252 C253 O7 -66(3) . . . . ?
C252 C253 O7 C254 -179(2) . . . . ?
C253 O7 C254 C255 -175(2) . . . . ?
O7 C254 C255 O8 71(3) . . . . ?
C254 C255 O8 C256 177(2) . . . . ?
C210 C209 O9A C257 8(4) . . . . ?
C208 C209 O9A C257 -172(3) . . . . ?
C209 O9A C257 C258 149(2) . . . . ?
O9A C257 C258 O10A -65(4) . . . . ?
C257 C258 O10A C259 -165(4) . . . . ?
C258 O10A C259 C260 154(7) . . . . ?
O10A C259 C260 O11A 179(2) . . . . ?
C259 C260 O11A C261 125(6) . . . . ?
C260 O11A C261 C262 140(4) . . . . ?
O11A C261 C262 O12A -179(2) . . . . ?
C261 C262 O12A C263 -124(7) . . . . ?
C210 C209 O9B C508 -27(3) . . . . ?
C208 C209 O9B C508 153(3) . . . . ?
C209 O9B C508 C509 163(2) . . . . ?
O9B C508 C509 O10B -82(3) . . . . ?
C508 C509 O10B C510 158(3) . . . . ?
C509 O10B C510 C511 -139(7) . . . . ?
O10B C510 C511 O11B 178(2) . . . . ?
C510 C511 O11B C512 -91(6) . . . . ?
C511 O11B C512 C513 -135(6) . . . . ?
O11B C512 C513 O12B -177(2) . . . . ?
C512 C513 O12B C514 162(7) . . . . ?
C211 C212 O13 C264 157(3) . . . . ?
C213 C212 O13 C264 -21(4) . . . . ?
C212 O13 C264 C265 -168(2) . . . . ?
O13 C264 C265 O14 -60(3) . . . . ?
C264 C265 O14 C266 178(2) . . . . ?
C265 O14 C266 C267 168(3) . . . . ?
O14 C266 C267 O15 63(3) . . . . ?
C266 C267 O15 C268 173(2) . . . . ?
C267 O15 C268 C269 138(3) . . . . ?
O15 C268 C269 O16 75(3) . . . . ?
C268 C269 O16 C270 170(3) . . . . ?
C217 C216 O17 C271 21(4) . . . . ?
C215 C216 O17 C271 -159(3) . . . . ?
C216 O17 C271 C272 180(2) . . . . ?
O17 C271 C272 O18 66(3) . . . . ?
C271 C272 O18 C273 135(3) . . . . ?
C272 O18 C273 C274 -94(5) . . . . ?
O18 C273 C274 O19 177.8(18) . . . . ?
C273 C274 O19 C275 73(4) . . . . ?
C274 O19 C275 C276 -179(3) . . . . ?
O19 C275 C276 O20 59(4) . . . . ?
C275 C276 O20 C277 -169(6) . . . . ?
C218 C219 O21A C278 163(4) . . . . ?
C220 C219 O21A C278 -19(5) . . . . ?
C219 O21A C278 C279 179(3) . . . . ?
O21A C278 C279 O22A -70(3) . . . . ?
C278 C279 O22A C280 -138(4) . . . . ?
C279 O22A C280 C281 -165(4) . . . . ?
O22A C280 C281 O23A -62(4) . . . . ?
C280 C281 O23A C282 70(4) . . . . ?
C281 O23A C282 C283 173(4) . . . . ?
O23A C282 C283 O24A -69(4) . . . . ?
C282 C283 O24A C284 -123(8) . . . . ?
C218 C219 O21B C515 -155(3) . . . . ?
C220 C219 O21B C515 23(5) . . . . ?
C219 O21B C515 C516 106(6) . . . . ?
O21B C515 C516 O22B -178(2) . . . . ?
C515 C516 O22B C517 -141(6) . . . . ?
C516 O22B C517 C518 -173(9) . . . . ?
O22B C517 C518 O23B -176(2) . . . . ?
C517 C518 O23B C519 110(11) . . . . ?
C518 O23B C519 C520 68(7) . . . . ?
O23B C519 C520 O24B -178(2) . . . . ?
C519 C520 O24B C521 172(8) . . . . ?
C224 C223 O25 C285 -15(3) . . . . ?
C222 C223 O25 C285 170.7(18) . . . . ?
C223 O25 C285 C286 106(2) . . . . ?
O25 C285 C286 O26 -81(3) . . . . ?
C285 C286 O26 C287 168.4(18) . . . . ?
C286 O26 C287 C288 -91(3) . . . . ?
O26 C287 C288 O27 -71(3) . . . . ?
C287 C288 O27 C289 135(2) . . . . ?
C288 O27 C289 C290 146(3) . . . . ?
O27 C289 C290 O28 66(4) . . . . ?
C289 C290 O28 C291 -161(5) . . . . ?
C225 C226 O29A C292 -171(4) . . . . ?
C227 C226 O29A C292 -11(6) . . . . ?
C226 O29A C292 C293 -175(3) . . . . ?
O29A C292 C293 O30A -61(4) . . . . ?
C292 C293 O30A C294 112(4) . . . . ?
C293 O30A C294 C295 -143(4) . . . . ?
O30A C294 C295 O31A 175(2) . . . . ?
C294 C295 O31A C296 173(4) . . . . ?
C295 O31A C296 C297 -147(4) . . . . ?
O31A C296 C297 O32A -61(4) . . . . ?
C296 C297 O32A C298 146(7) . . . . ?
C225 C226 O29B C522 -162(5) . . . . ?
C227 C226 O29B C522 -2(7) . . . . ?
C226 O29B C522 C523 171(3) . . . . ?
O29B C522 C523 O30B -69(4) . . . . ?
C522 C523 O30B C524 150(3) . . . . ?
C523 O30B C524 C525 -106(7) . . . . ?
O30B C524 C525 O31B 175(2) . . . . ?
C524 C525 O31B C526 111(6) . . . . ?
C525 O31B C526 C527 59(3) . . . . ?
O31B C526 C527 O32B 62(4) . . . . ?
C526 C527 O32B C528 144(5) . . . . ?
C231 C230 O33 C299 31(3) . . . . ?
C229 C230 O33 C299 -153.2(19) . . . . ?
C230 O33 C299 C300 177.8(17) . . . . ?
O33 C299 C300 O34 67(3) . . . . ?
C299 C300 O34 C301 -175(3) . . . . ?
C300 O34 C301 C302 -176(3) . . . . ?
O34 C301 C302 O35 -56(4) . . . . ?
C301 C302 O35 C303 -176(3) . . . . ?
C302 O35 C303 C304 -179(3) . . . . ?
O35 C303 C304 O36 -82(4) . . . . ?
C303 C304 O36 C305 -166(4) . . . . ?
C232 C233 O37A C306 -157(7) . . . . ?
C234 C233 O37A C306 33(9) . . . . ?
C233 O37A C306 C307 -145(7) . . . . ?
O37A C306 C307 O38A -178(2) . . . . ?
C306 C307 O38A C308 -178(8) . . . . ?
C307 O38A C308 C309 104(6) . . . . ?
O38A C308 C309 O39A -55(5) . . . . ?
C308 C309 O39A C310 -154(5) . . . . ?
C309 O39A C310 C311 -62(7) . . . . ?
O39A C310 C311 O40A -57(5) . . . . ?
C310 C311 O40A C312 179(15) . . . . ?
C232 C233 O37B C529 -148(5) . . . . ?
C234 C233 O37B C529 43(7) . . . . ?
C233 O37B C529 C530 165(3) . . . . ?
O37B C529 C530 O38B 58(4) . . . . ?
C529 C530 O38B C531 173(3) . . . . ?
C530 O38B C531 C532 140(5) . . . . ?
O38B C531 C532 O39B -59(4) . . . . ?
C531 C532 O39B C533 163(4) . . . . ?
C532 O39B C533 C534 -141(5) . . . . ?
O39B C533 C534 O40B -61(4) . . . . ?
C533 C534 O40B C535 -48(6) . . . . ?
C238 C237 O41 C313 46(3) . . . . ?
C236 C237 O41 C313 -144(3) . . . . ?
C237 O41 C313 C314 -165(3) . . . . ?
O41 C313 C314 O42 64(5) . . . . ?
C313 C314 O42 C315 180(3) . . . . ?
C314 O42 C315 C316 -180(4) . . . . ?
O42 C315 C316 O43 -59(5) . . . . ?
C315 C316 O43 C317 178(4) . . . . ?
C316 O43 C317 C318 166(4) . . . . ?
O43 C317 C318 O44 83(4) . . . . ?
C317 C318 O44 C319 170(3) . . . . ?
C239 C240 O45 C320 178(3) . . . . ?
C241 C240 O45 C320 9(4) . . . . ?
C240 O45 C320 C321 -163(2) . . . . ?
O45 C320 C321 O46 62(3) . . . . ?
C320 C321 O46 C322 -179(3) . . . . ?
C321 O46 C322 C323 -136(3) . . . . ?
O46 C322 C323 O47 -64(3) . . . . ?
C322 C323 O47 C324 -94(6) . . . . ?
C323 O47 C324 C325 -179(6) . . . . ?
O47 C324 C325 O48 -177(2) . . . . ?
C324 C325 O48 C326 164(8) . . . . ?
C332 C327 C328 O49 180(2) . . . . ?
C368 C327 C328 O49 1(2) . . . . ?
C332 C327 C328 C329 -2.3(17) . . . . ?
C368 C327 C328 C329 179.3(15) . . . . ?
O49 C328 C329 C330 -180(3) . . . . ?
C327 C328 C329 C330 2.3(17) . . . . ?
C328 C329 C330 C331 -2(3) . . . . ?
C328 C329 C330 C333 -178.4(16) . . . . ?
C329 C330 C331 O53 -170(2) . . . . ?
C333 C330 C331 O53 6(4) . . . . ?
C329 C330 C331 C332 2(4) . . . . ?
C333 C330 C331 C332 178(2) . . . . ?
C328 C327 C332 C331 2(3) . . . . ?
C368 C327 C332 C331 -179(2) . . . . ?
O53 C331 C332 C327 170(2) . . . . ?
C330 C331 C332 C327 -2(4) . . . . ?
C329 C330 C333 C334 -51(4) . . . . ?
C331 C330 C333 C334 133(2) . . . . ?
C330 C333 C334 C339 117(2) . . . . ?
C330 C333 C334 C335 -66(2) . . . . ?
C339 C334 C335 C336 -2.1(17) . . . . ?
C333 C334 C335 C336 -179.3(16) . . . . ?
C339 C334 C335 O57B 179(2) . . . . ?
C333 C334 C335 O57B 2(2) . . . . ?
C339 C334 C335 O57A 179(2) . . . . ?
C333 C334 C335 O57A 2(2) . . . . ?
C334 C335 C336 C337 0.9(18) . . . . ?
O57B C335 C336 C337 180(2) . . . . ?
O57A C335 C336 C337 180(2) . . . . ?
C335 C336 C337 C338 -3(4) . . . . ?
C335 C336 C337 C340 -178.0(18) . . . . ?
C336 C337 C338 O61 179(2) . . . . ?
C340 C337 C338 O61 -6(4) . . . . ?
C336 C337 C338 C339 6(4) . . . . ?
C340 C337 C338 C339 -179(2) . . . . ?
C335 C334 C339 C338 6(3) . . . . ?
C333 C334 C339 C338 -177(2) . . . . ?
O61 C338 C339 C334 -180(2) . . . . ?
C337 C338 C339 C334 -7(4) . . . . ?
C336 C337 C340 C341 91(3) . . . . ?
C338 C337 C340 C341 -84(3) . . . . ?
C337 C340 C341 C346 18(3) . . . . ?
C337 C340 C341 C342 -161.9(14) . . . . ?
C346 C341 C342 C343 -3.7(18) . . . . ?
C340 C341 C342 C343 176.7(16) . . . . ?
C346 C341 C342 O65 169(2) . . . . ?
C340 C341 C342 O65 -11(2) . . . . ?
C341 C342 C343 C344 4.3(19) . . . . ?
O65 C342 C343 C344 -167(3) . . . . ?
C342 C343 C344 C345 -8(4) . . . . ?
C342 C343 C344 C347 -175.2(19) . . . . ?
C343 C344 C345 C346 11(5) . . . . ?
C347 C344 C345 C346 178(3) . . . . ?
C343 C344 C345 O69 -176(3) . . . . ?
C347 C344 C345 O69 -8(5) . . . . ?
C342 C341 C346 C345 7(4) . . . . ?
C340 C341 C346 C345 -173(3) . . . . ?
C344 C345 C346 C341 -11(5) . . . . ?
O69 C345 C346 C341 175(3) . . . . ?
C343 C344 C347 C348 90(3) . . . . ?
C345 C344 C347 C348 -77(3) . . . . ?
C344 C347 C348 C353 -26(3) . . . . ?
C344 C347 C348 C349 151.3(15) . . . . ?
C353 C348 C349 C350 1(2) . . . . ?
C347 C348 C349 C350 -176.4(16) . . . . ?
C353 C348 C349 O73B -179(3) . . . . ?
C347 C348 C349 O73B 4(2) . . . . ?
C353 C348 C349 O73A -179(3) . . . . ?
C347 C348 C349 O73A 4(2) . . . . ?
C348 C349 C350 C351 -2.4(19) . . . . ?
O73B C349 C350 C351 178(3) . . . . ?
O73A C349 C350 C351 178(3) . . . . ?
C349 C350 C351 C352 1(4) . . . . ?
C349 C350 C351 C354 -178.1(18) . . . . ?
C350 C351 C352 O77B 166(3) . . . . ?
C354 C351 C352 O77B -15(6) . . . . ?
C350 C351 C352 O77A 166(3) . . . . ?
C354 C351 C352 O77A -15(6) . . . . ?
C350 C351 C352 C353 2(5) . . . . ?
C354 C351 C352 C353 -179(3) . . . . ?
C349 C348 C353 C352 1(4) . . . . ?
C347 C348 C353 C352 179(3) . . . . ?
O77B C352 C353 C348 -167(3) . . . . ?
O77A C352 C353 C348 -167(3) . . . . ?
C351 C352 C353 C348 -3(5) . . . . ?
C350 C351 C354 C355 -90(3) . . . . ?
C352 C351 C354 C355 91(3) . . . . ?
C351 C354 C355 C360 -92(2) . . . . ?
C351 C354 C355 C356 89(2) . . . . ?
C360 C355 C356 C357 1.9(19) . . . . ?
C354 C355 C356 C357 -178.7(17) . . . . ?
C360 C355 C356 O81 -176(2) . . . . ?
C354 C355 C356 O81 3(2) . . . . ?
O81 C356 C357 C358 173(3) . . . . ?
C355 C356 C357 C358 -4.2(17) . . . . ?
C356 C357 C358 C359 9(4) . . . . ?
C356 C357 C358 C361 178.1(16) . . . . ?
C357 C358 C359 O85B 174(3) . . . . ?
C361 C358 C359 O85B 5(4) . . . . ?
C357 C358 C359 O85A 174(3) . . . . ?
C361 C358 C359 O85A 5(4) . . . . ?
C357 C358 C359 C360 -10(4) . . . . ?
C361 C358 C359 C360 -180(2) . . . . ?
C356 C355 C360 C359 -4(4) . . . . ?
C354 C355 C360 C359 176(3) . . . . ?
C358 C359 C360 C355 8(5) . . . . ?
O85B C359 C360 C355 -177(3) . . . . ?
O85A C359 C360 C355 -177(3) . . . . ?
C357 C358 C361 C362 -94(3) . . . . ?
C359 C358 C361 C362 76(3) . . . . ?
C358 C361 C362 C367 -100(2) . . . . ?
C358 C361 C362 C363 77(2) . . . . ?
C367 C362 C363 O89 -176(2) . . . . ?
C361 C362 C363 O89 7(2) . . . . ?
C367 C362 C363 C364 -1.9(17) . . . . ?
C361 C362 C363 C364 -179.0(15) . . . . ?
O89 C363 C364 C365 173(2) . . . . ?
C362 C363 C364 C365 -1.1(16) . . . . ?
C363 C364 C365 C366 2(3) . . . . ?
C363 C364 C365 C368 177.3(15) . . . . ?
C364 C365 C366 O93 -179(2) . . . . ?
C368 C365 C366 O93 5(4) . . . . ?
C364 C365 C366 C367 0(4) . . . . ?
C368 C365 C366 C367 -175(2) . . . . ?
C363 C362 C367 C366 4(3) . . . . ?
C361 C362 C367 C366 -179(2) . . . . ?
C365 C366 C367 C362 -4(4) . . . . ?
O93 C366 C367 C362 176(2) . . . . ?
C364 C365 C368 C327 -108(2) . . . . ?
C366 C365 C368 C327 68(3) . . . . ?
C332 C327 C368 C365 -108(2) . . . . ?
C328 C327 C368 C365 71(2) . . . . ?
C329 C328 O49 C369 -16(4) . . . . ?
C327 C328 O49 C369 162(3) . . . . ?
C328 O49 C369 C370 -159(2) . . . . ?
O49 C369 C370 O50 72(4) . . . . ?
C369 C370 O50 C371 -131(3) . . . . ?
C370 O50 C371 C372 -162(3) . . . . ?
O50 C371 C372 O51 -52(4) . . . . ?
C371 C372 O51 C373 152(3) . . . . ?
C372 O51 C373 C374 91(3) . . . . ?
O51 C373 C374 O52 -50(5) . . . . ?
C373 C374 O52 C375 160(6) . . . . ?
C330 C331 O53 C376 -95(3) . . . . ?
C332 C331 O53 C376 93(3) . . . . ?
C331 O53 C376 C377 177.4(17) . . . . ?
O53 C376 C377 O54 -64(3) . . . . ?
C376 C377 O54 C378 -165.3(17) . . . . ?
C377 O54 C378 C379 -86(3) . . . . ?
O54 C378 C379 O55 -62(3) . . . . ?
C378 C379 O55 C380 -177(2) . . . . ?
C379 O55 C380 C381 -176(2) . . . . ?
O55 C380 C381 O56 62(4) . . . . ?
C380 C381 O56 C382 174(3) . . . . ?
C336 C335 O57A C383 3(3) . . . . ?
C334 C335 O57A C383 -178.3(19) . . . . ?
C335 O57A C383 C384 -175.4(15) . . . . ?
O57A C383 C384 O58A -68(2) . . . . ?
C383 C384 O58A C385 -87(7) . . . . ?
C384 O58A C385 C386 -172(10) . . . . ?
O58A C385 C386 O59A -179(2) . . . . ?
C385 C386 O59A C387 160(11) . . . . ?
C386 O59A C387 C388 -97(9) . . . . ?
O59A C387 C388 O60A -178(2) . . . . ?
C387 C388 O60A C389 119(10) . . . . ?
C336 C335 O57B C536 3(3) . . . . ?
C334 C335 O57B C536 -178.3(19) . . . . ?
C335 O57B C536 C537 -175.4(15) . . . . ?
O57B C536 C537 O58B -68(2) . . . . ?
C536 C537 O58B C538 -86(5) . . . . ?
C537 O58B C538 C539 -180(3) . . . . ?
O58B C538 C539 O59B 60(4) . . . . ?
C538 C539 O59B C540 169(6) . . . . ?
C539 O59B C540 C541 -168(6) . . . . ?
O59B C540 C541 O60B 59(5) . . . . ?
C540 C541 O60B C542 -179(2) . . . . ?
C337 C338 O61 C390 165(3) . . . . ?
C339 C338 O61 C390 -23(4) . . . . ?
C338 O61 C390 C391 -166(2) . . . . ?
O61 C390 C391 O62 -62(3) . . . . ?
C390 C391 O62 C392 178(3) . . . . ?
C391 O62 C392 C393 160(3) . . . . ?
O62 C392 C393 O63 67(3) . . . . ?
C392 C393 O63 C394 -180(3) . . . . ?
C393 O63 C394 C395 -174(3) . . . . ?
O63 C394 C395 O64 -57(4) . . . . ?
C394 C395 O64 C396 -169(3) . . . . ?
C343 C342 O65 C397 -40(2) . . . . ?
C341 C342 O65 C397 147.8(18) . . . . ?
C342 O65 C397 C398 -86(3) . . . . ?
O65 C397 C398 O66 -43(5) . . . . ?
C397 C398 O66 C399 155(3) . . . . ?
C398 O66 C399 C400 153(3) . . . . ?
O66 C399 C400 O67 59(4) . . . . ?
C399 C400 O67 C401 171(3) . . . . ?
C400 O67 C401 C402 -105(4) . . . . ?
O67 C401 C402 O68 -54(5) . . . . ?
C401 C402 O68 C403 -173(4) . . . . ?
C344 C345 O69 C404 -152(4) . . . . ?
C346 C345 O69 C404 22(4) . . . . ?
C345 O69 C404 C405 158(3) . . . . ?
O69 C404 C405 O70 -57(4) . . . . ?
C404 C405 O70 C406 -96(4) . . . . ?
C405 O70 C406 C407 148(3) . . . . ?
O70 C406 C407 O71 -58(5) . . . . ?
C406 C407 O71 C408 172(3) . . . . ?
C407 O71 C408 C409 -99(7) . . . . ?
O71 C408 C409 O72 -179(2) . . . . ?
C408 C409 O72 C410 -178(3) . . . . ?
C350 C349 O73A C411 -9(6) . . . . ?
C348 C349 O73A C411 170(5) . . . . ?
C349 O73A C411 C412 165(3) . . . . ?
O73A C411 C412 O74A -64(4) . . . . ?
C411 C412 O74A C413 170(3) . . . . ?
C412 O74A C413 C414 110(4) . . . . ?
O74A C413 C414 O75A 41(5) . . . . ?
C413 C414 O75A C415 -86(3) . . . . ?
C414 O75A C415 C416 -167(4) . . . . ?
O75A C415 C416 O76A -179(2) . . . . ?
C415 C416 O76A C417 -102(7) . . . . ?
C350 C349 O73B C543 -9(6) . . . . ?
C348 C349 O73B C543 171(5) . . . . ?
C349 O73B C543 C544 165(3) . . . . ?
O73B C543 C544 O74B -64(4) . . . . ?
C543 C544 O74B C545 170(3) . . . . ?
C544 O74B C545 C546 109(4) . . . . ?
O74B C545 C546 O75B 41(4) . . . . ?
C545 C546 O75B C547 -88(3) . . . . ?
C546 O75B C547 C548 -141(7) . . . . ?
O75B C547 C548 O76B -159(8) . . . . ?
C547 C548 O76B C549 -95(13) . . . . ?
C351 C352 O77A C418 174(3) . . . . ?
C353 C352 O77A C418 -23(6) . . . . ?
C352 O77A C418 C419 125(4) . . . . ?
O77A C418 C419 O78A -60(3) . . . . ?
C418 C419 O78A C420 155(3) . . . . ?
C419 O78A C420 C421 -162(3) . . . . ?
O78A C420 C421 O79A 52(4) . . . . ?
C420 C421 O79A C422 -148(5) . . . . ?
C421 O79A C422 C423 165(6) . . . . ?
O79A C422 C423 O80A 179(2) . . . . ?
C422 C423 O80A C424 -159(9) . . . . ?
C351 C352 O77B C550 174(3) . . . . ?
C353 C352 O77B C550 -23(6) . . . . ?
C352 O77B C550 C551 125(4) . . . . ?
O77B C550 C551 O78B -60(3) . . . . ?
C550 C551 O78B C552 155(3) . . . . ?
C551 O78B C552 C553 -162(3) . . . . ?
O78B C552 C553 O79B 12(4) . . . . ?
C552 C553 O79B C554 129(5) . . . . ?
C553 O79B C554 C555 -162(7) . . . . ?
O79B C554 C555 O80B -177(2) . . . . ?
C554 C555 O80B C556 110(8) . . . . ?
C357 C356 O81 C425 22(3) . . . . ?
C355 C356 O81 C425 -161(2) . . . . ?
C356 O81 C425 C426 -172.9(18) . . . . ?
O81 C425 C426 O82 58(3) . . . . ?
C425 C426 O82 C427 179(2) . . . . ?
C426 O82 C427 C428 -164(3) . . . . ?
O82 C427 C428 O83 -57(3) . . . . ?
C427 C428 O83 C429 -171(2) . . . . ?
C428 O83 C429 C430 -174(3) . . . . ?
O83 C429 C430 O84 -74(3) . . . . ?
C429 C430 O84 C431 -170(3) . . . . ?
C358 C359 O85A C432 177(3) . . . . ?
C360 C359 O85A C432 3(6) . . . . ?
C359 O85A C432 C433 165(3) . . . . ?
O85A C432 C433 O86A 72(3) . . . . ?
C432 C433 O86A C434 83(4) . . . . ?
C433 O86A C434 C435 170(5) . . . . ?
O86A C434 C435 O87A 179(2) . . . . ?
C434 C435 O87A C436 -81(5) . . . . ?
C435 O87A C436 C437 -137(5) . . . . ?
O87A C436 C437 O88A 179(2) . . . . ?
C436 C437 O88A C438 37(7) . . . . ?
C358 C359 O85B C557 176(3) . . . . ?
C360 C359 O85B C557 1(5) . . . . ?
C359 O85B C557 C558 173(3) . . . . ?
O85B C557 C558 O86B 66(4) . . . . ?
C557 C558 O86B C559 -163(4) . . . . ?
C558 O86B C559 C560 164(4) . . . . ?
O86B C559 C560 O87B 157(4) . . . . ?
C559 C560 O87B C561 -163(5) . . . . ?
C560 O87B C561 C562 73(3) . . . . ?
O87B C561 C562 O88B 93(6) . . . . ?
C561 C562 O88B C563 30(8) . . . . ?
C364 C363 O89 C439 47(3) . . . . ?
C362 C363 O89 C439 -139(2) . . . . ?
C363 O89 C439 C440 -175.6(18) . . . . ?
O89 C439 C440 O90 65(3) . . . . ?
C439 C440 O90 C441 177(2) . . . . ?
C440 O90 C441 C442 -170(2) . . . . ?
O90 C441 C442 O91 -63(3) . . . . ?
C441 C442 O91 C443 -165(3) . . . . ?
C442 O91 C443 C444 -177(3) . . . . ?
O91 C443 C444 O92 50(4) . . . . ?
C443 C444 O92 C445 -175(3) . . . . ?
C365 C366 O93 C446 177(3) . . . . ?
C367 C366 O93 C446 -2(4) . . . . ?
C366 O93 C446 C447 -176(2) . . . . ?
O93 C446 C447 O94 68(3) . . . . ?
C446 C447 O94 C448 -118(3) . . . . ?
C447 O94 C448 C449 -157(2) . . . . ?
O94 C448 C449 O95 -68(4) . . . . ?
C448 C449 O95 C450 -172(3) . . . . ?
C449 O95 C450 C451 -119(4) . . . . ?
O95 C450 C451 O96 -49(4) . . . . ?
C450 C451 O96 C452 -91(7) . . . . ?
O99 S1 C453 F1 -58.7(13) . . . . ?
O98 S1 C453 F1 61.9(13) . . . . ?
O97 S1 C453 F1 -179.7(12) . . . . ?
O99 S1 C453 F2 61.2(15) . . . . ?
O98 S1 C453 F2 -178.3(14) . . . . ?
O97 S1 C453 F2 -59.9(14) . . . . ?
O99 S1 C453 F3 -178.5(14) . . . . ?
O98 S1 C453 F3 -57.9(14) . . . . ?
O97 S1 C453 F3 60.5(14) . . . . ?
O102 S2 C454 F4 -59.3(16) . . . . ?
O101 S2 C454 F4 63.1(15) . . . . ?
O100 S2 C454 F4 179.8(12) . . . . ?
O102 S2 C454 F5 59.0(17) . . . . ?
O101 S2 C454 F5 -178.6(16) . . . . ?
O100 S2 C454 F5 -61.9(16) . . . . ?
O102 S2 C454 F6 -179.6(17) . . . . ?
O101 S2 C454 F6 -57.3(17) . . . . ?
O100 S2 C454 F6 59.4(16) . . . . ?
O105 S3 C455 F7 -58(2) . . . . ?
O104 S3 C455 F7 62.1(19) . . . . ?
O103 S3 C455 F7 179.9(16) . . . . ?
O105 S3 C455 F8 61(2) . . . . ?
O104 S3 C455 F8 -178(2) . . . . ?
O103 S3 C455 F8 -60(2) . . . . ?
O105 S3 C455 F9 -177(2) . . . . ?
O104 S3 C455 F9 -56(2) . . . . ?
O103 S3 C455 F9 61(2) . . . . ?
O108 S4 C456 F10 -58.2(18) . . . . ?
O107 S4 C456 F10 63.6(18) . . . . ?
O106 S4 C456 F10 -179.0(14) . . . . ?
O108 S4 C456 F11 60(2) . . . . ?
O107 S4 C456 F11 -177.9(19) . . . . ?
O106 S4 C456 F11 -60.5(19) . . . . ?
O108 S4 C456 F12 -177(2) . . . . ?
O107 S4 C456 F12 -56(2) . . . . ?
O106 S4 C456 F12 61.8(19) . . . . ?
O111 S5 C457 F13 -62(2) . . . . ?
O110 S5 C457 F13 58.7(19) . . . . ?
O109 S5 C457 F13 176.4(16) . . . . ?
O111 S5 C457 F14 56(2) . . . . ?
O110 S5 C457 F14 177(2) . . . . ?
O109 S5 C457 F14 -66(2) . . . . ?
O111 S5 C457 F15 178(2) . . . . ?
O110 S5 C457 F15 -61(2) . . . . ?
O109 S5 C457 F15 57(2) . . . . ?
O113 S6 C458 F16 58.1(18) . . . . ?
O114 S6 C458 F16 -62.4(18) . . . . ?
O112 S6 C458 F16 177.1(15) . . . . ?
O113 S6 C458 F17 176(2) . . . . ?
O114 S6 C458 F17 55(2) . . . . ?
O112 S6 C458 F17 -65.3(19) . . . . ?
O113 S6 C458 F18 -61(2) . . . . ?
O114 S6 C458 F18 178(2) . . . . ?
O112 S6 C458 F18 58(2) . . . . ?
O117 S7 C459 F19 -61.7(15) . . . . ?
O116 S7 C459 F19 59.5(15) . . . . ?
O115 S7 C459 F19 177.1(12) . . . . ?
O117 S7 C459 F20 55.8(17) . . . . ?
O116 S7 C459 F20 176.9(16) . . . . ?
O115 S7 C459 F20 -65.4(15) . . . . ?
O117 S7 C459 F21 178.3(16) . . . . ?
O116 S7 C459 F21 -60.5(16) . . . . ?
O115 S7 C459 F21 57.2(16) . . . . ?
O120 S8 C460 F22 -61.2(16) . . . . ?
O119 S8 C460 F22 61.0(16) . . . . ?
O118 S8 C460 F22 178.2(13) . . . . ?
O120 S8 C460 F23 56.4(18) . . . . ?
O119 S8 C460 F23 178.6(17) . . . . ?
O118 S8 C460 F23 -64.1(17) . . . . ?
O120 S8 C460 F24 -179.9(18) . . . . ?
O119 S8 C460 F24 -57.7(18) . . . . ?
O118 S8 C460 F24 59.5(17) . . . . ?
O123 S9 C461 F25 -57(2) . . . . ?
O122 S9 C461 F25 64(2) . . . . ?
O121 S9 C461 F25 -178.9(17) . . . . ?
O123 S9 C461 F26 62(2) . . . . ?
O122 S9 C461 F26 -178(2) . . . . ?
O121 S9 C461 F26 -60(2) . . . . ?
O123 S9 C461 F27 -175(2) . . . . ?
O122 S9 C461 F27 -54(2) . . . . ?
O121 S9 C461 F27 63(2) . . . . ?
O126 S10 C462 F28 -59(2) . . . . ?
O125 S10 C462 F28 62(2) . . . . ?
O124 S10 C462 F28 179.7(19) . . . . ?
O126 S10 C462 F29 60(3) . . . . ?
O125 S10 C462 F29 -179(3) . . . . ?
O124 S10 C462 F29 -62(3) . . . . ?
O126 S10 C462 F30 -178(3) . . . . ?
O125 S10 C462 F30 -57(3) . . . . ?
O124 S10 C462 F30 61(3) . . . . ?
O129 S11 C463 F31 -57.4(19) . . . . ?
O128 S11 C463 F31 63.1(19) . . . . ?
O127 S11 C463 F31 -179.4(15) . . . . ?
O129 S11 C463 F32 62(2) . . . . ?
O128 S11 C463 F32 -178(2) . . . . ?
O127 S11 C463 F32 -60(2) . . . . ?
O129 S11 C463 F33 -177(2) . . . . ?
O128 S11 C463 F33 -56(2) . . . . ?
O127 S11 C463 F33 61(2) . . . . ?
O132 S12 C464 F34 -58(2) . . . . ?
O131 S12 C464 F34 64(2) . . . . ?
O130 S12 C464 F34 -179.5(16) . . . . ?
O132 S12 C464 F35 61(2) . . . . ?
O131 S12 C464 F35 -178(2) . . . . ?
O130 S12 C464 F35 -61(2) . . . . ?
O132 S12 C464 F36 -177(2) . . . . ?
O131 S12 C464 F36 -56(2) . . . . ?
O130 S12 C464 F36 61(2) . . . . ?
O135 S13 C465 F37 -52(2) . . . . ?
O134 S13 C465 F37 68(2) . . . . ?
O133 S13 C465 F37 -175.7(17) . . . . ?
O135 S13 C465 F38 69(2) . . . . ?
O134 S13 C465 F38 -171(2) . . . . ?
O133 S13 C465 F38 -55(2) . . . . ?
O135 S13 C465 F39 -169(2) . . . . ?
O134 S13 C465 F39 -49(2) . . . . ?
O133 S13 C465 F39 67(2) . . . . ?
O138 S14 C466 F40 -58(2) . . . . ?
O137 S14 C466 F40 63(2) . . . . ?
O136 S14 C466 F40 180.0(18) . . . . ?
O138 S14 C466 F41 60(3) . . . . ?
O137 S14 C466 F41 -180(3) . . . . ?
O136 S14 C466 F41 -62(2) . . . . ?
O138 S14 C466 F42 -177(3) . . . . ?
O137 S14 C466 F42 -56(3) . . . . ?
O136 S14 C466 F42 61(2) . . . . ?
O140 S15 C467 F43 58.3(19) . . . . ?
O141 S15 C467 F43 -62.6(19) . . . . ?
O139 S15 C467 F43 176.8(15) . . . . ?
O140 S15 C467 F44 175(2) . . . . ?
O141 S15 C467 F44 54(2) . . . . ?
O139 S15 C467 F44 -66(2) . . . . ?
O140 S15 C467 F45 -61(2) . . . . ?
O141 S15 C467 F45 178(2) . . . . ?
O139 S15 C467 F45 57(2) . . . . ?
O144 S16 C468 F46 -52.5(19) . . . . ?
O143 S16 C468 F46 68.1(18) . . . . ?
O142 S16 C468 F46 -175.1(15) . . . . ?
O144 S16 C468 F47 68(2) . . . . ?
O143 S16 C468 F47 -171(2) . . . . ?
O142 S16 C468 F47 -54(2) . . . . ?
O144 S16 C468 F48 -170(2) . . . . ?
O143 S16 C468 F48 -49(2) . . . . ?
O142 S16 C468 F48 68(2) . . . . ?
O147 S17 C469 F49 -56.4(19) . . . . ?
O146 S17 C469 F49 64.4(18) . . . . ?
O145 S17 C469 F49 -178.7(15) . . . . ?
O147 S17 C469 F50 63(2) . . . . ?
O146 S17 C469 F50 -177(2) . . . . ?
O145 S17 C469 F50 -60(2) . . . . ?
O147 S17 C469 F51 -175(2) . . . . ?
O146 S17 C469 F51 -55(2) . . . . ?
O145 S17 C469 F51 62(2) . . . . ?
O150 S18 C470 F52 -52(2) . . . . ?
O149 S18 C470 F52 68(2) . . . . ?
O148 S18 C470 F52 -174.6(17) . . . . ?
O150 S18 C470 F53 68(3) . . . . ?
O149 S18 C470 F53 -172(3) . . . . ?
O148 S18 C470 F53 -55(2) . . . . ?
O150 S18 C470 F54 -170(2) . . . . ?
O149 S18 C470 F54 -49(2) . . . . ?
O148 S18 C470 F54 68(2) . . . . ?
O153 S19 C471 F55 -57(2) . . . . ?
O152 S19 C471 F55 64(2) . . . . ?
O151 S19 C471 F55 -179.4(18) . . . . ?
O153 S19 C471 F56 61(3) . . . . ?
O152 S19 C471 F56 -178(3) . . . . ?
O151 S19 C471 F56 -61(2) . . . . ?
O153 S19 C471 F57 -176(3) . . . . ?
O152 S19 C471 F57 -55(3) . . . . ?
O151 S19 C471 F57 61(2) . . . . ?
O156 S20 C472 F58 -58(2) . . . . ?
O155 S20 C472 F58 64(2) . . . . ?
O154 S20 C472 F58 -179.1(19) . . . . ?
O156 S20 C472 F59 61(3) . . . . ?
O155 S20 C472 F59 -178(3) . . . . ?
O154 S20 C472 F59 -61(2) . . . . ?
O156 S20 C472 F60 -177(3) . . . . ?
O155 S20 C472 F60 -56(3) . . . . ?
O154 S20 C472 F60 62(3) . . . . ?
O159 S21 C473 F61 -57(2) . . . . ?
O158 S21 C473 F61 64(2) . . . . ?
O157 S21 C473 F61 -178.4(17) . . . . ?
O159 S21 C473 F62 61(3) . . . . ?
O158 S21 C473 F62 -177(3) . . . . ?
O157 S21 C473 F62 -60(2) . . . . ?
O159 S21 C473 F63 -177(3) . . . . ?
O158 S21 C473 F63 -56(3) . . . . ?
O157 S21 C473 F63 62(2) . . . . ?
O162 S22 C474 F64 -57(2) . . . . ?
O161 S22 C474 F64 64(2) . . . . ?
O160 S22 C474 F64 -179.2(19) . . . . ?
O162 S22 C474 F65 61(3) . . . . ?
O161 S22 C474 F65 -178(3) . . . . ?
O160 S22 C474 F65 -61(3) . . . . ?
O162 S22 C474 F66 -176(3) . . . . ?
O161 S22 C474 F66 -55(3) . . . . ?
O160 S22 C474 F66 62(3) . . . . ?
O165 S23 C475 F67 -62(2) . . . . ?
O164 S23 C475 F67 58(2) . . . . ?
O163 S23 C475 F67 176.5(17) . . . . ?
O165 S23 C475 F68 55(2) . . . . ?
O164 S23 C475 F68 175(2) . . . . ?
O163 S23 C475 F68 -67(2) . . . . ?
O165 S23 C475 F69 178(3) . . . . ?
O164 S23 C475 F69 -61(2) . . . . ?
O163 S23 C475 F69 57(2) . . . . ?
O168 S24 C476 F70 -61(2) . . . . ?
O167 S24 C476 F70 61(2) . . . . ?
O166 S24 C476 F70 178.4(19) . . . . ?
O168 S24 C476 F71 57(3) . . . . ?
O167 S24 C476 F71 179(3) . . . . ?
O166 S24 C476 F71 -64(3) . . . . ?
O168 S24 C476 F72 180(3) . . . . ?
O167 S24 C476 F72 -59(3) . . . . ?
O166 S24 C476 F72 59(3) . . . . ?
O171 S25 C477 F73 -62(2) . . . . ?
O170 S25 C477 F73 59(2) . . . . ?
O169 S25 C477 F73 177.2(18) . . . . ?
O171 S25 C477 F74 56(3) . . . . ?
O170 S25 C477 F74 177(3) . . . . ?
O169 S25 C477 F74 -65(2) . . . . ?
O171 S25 C477 F75 178(3) . . . . ?
O170 S25 C477 F75 -61(3) . . . . ?
O169 S25 C477 F75 57(3) . . . . ?
O174 S26 C478 F76 -58(2) . . . . ?
O173 S26 C478 F76 64(2) . . . . ?
O172 S26 C478 F76 -179.6(18) . . . . ?
O174 S26 C478 F77 60(3) . . . . ?
O173 S26 C478 F77 -178(3) . . . . ?
O172 S26 C478 F77 -61(2) . . . . ?
O174 S26 C478 F78 -177(3) . . . . ?
O173 S26 C478 F78 -55(3) . . . . ?
O172 S26 C478 F78 61(2) . . . . ?
O177 S27 C479 F79 -59(2) . . . . ?
O176 S27 C479 F79 63(2) . . . . ?
O175 S27 C479 F79 179.5(18) . . . . ?
O177 S27 C479 F80 59(3) . . . . ?
O176 S27 C479 F80 -179(3) . . . . ?
O175 S27 C479 F80 -62(2) . . . . ?
O177 S27 C479 F81 -178(3) . . . . ?
O176 S27 C479 F81 -56(3) . . . . ?
O175 S27 C479 F81 60(2) . . . . ?
O180 S28 C480 F82 -60(2) . . . . ?
O179 S28 C480 F82 61(2) . . . . ?
O178 S28 C480 F82 178.7(18) . . . . ?
O180 S28 C480 F83 58(3) . . . . ?
O179 S28 C480 F83 179(3) . . . . ?
O178 S28 C480 F83 -63(2) . . . . ?
O180 S28 C480 F84 -180(3) . . . . ?
O179 S28 C480 F84 -58(3) . . . . ?
O178 S28 C480 F84 59(2) . . . . ?
O183 S29 C481 F85 -56(2) . . . . ?
O182 S29 C481 F85 65(2) . . . . ?
O181 S29 C481 F85 -178.4(19) . . . . ?
O183 S29 C481 F86 62(3) . . . . ?
O182 S29 C481 F86 -176(3) . . . . ?
O181 S29 C481 F86 -60(3) . . . . ?
O183 S29 C481 F87 -175(3) . . . . ?
O182 S29 C481 F87 -54(3) . . . . ?
O181 S29 C481 F87 63(3) . . . . ?
O186 S30 C482 F88 -57(2) . . . . ?
O185 S30 C482 F88 64(2) . . . . ?
O184 S30 C482 F88 -179.0(18) . . . . ?
O186 S30 C482 F89 62(3) . . . . ?
O185 S30 C482 F89 -177(3) . . . . ?
O184 S30 C482 F89 -60(2) . . . . ?
O186 S30 C482 F90 -176(3) . . . . ?
O185 S30 C482 F90 -55(3) . . . . ?
O184 S30 C482 F90 62(2) . . . . ?
O189 S31 C483 F91 -57(2) . . . . ?
O188 S31 C483 F91 63(2) . . . . ?
O187 S31 C483 F91 -179.3(19) . . . . ?
O189 S31 C483 F92 61(3) . . . . ?
O188 S31 C483 F92 -178(3) . . . . ?
O187 S31 C483 F92 -61(2) . . . . ?
O189 S31 C483 F93 -177(3) . . . . ?
O188 S31 C483 F93 -56(3) . . . . ?
O187 S31 C483 F93 61(3) . . . . ?
