#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:14:10 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303703 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575746.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_1575746
loop_
_publ_author_name
'Kravets, Kateryna'
'Kravets, Mykola'
'Danylyuk, Oksana'
_publ_section_title
;
 Host--guest conformational adaptation in the crystal complexes of
 pentamidine and p-sulfonato-calix[n]arenes
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6611
_journal_page_last               6622
_journal_paper_doi               10.1039/D5CE00666J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'2(C56 H40 O32 S8), 8(C19 H26 N4 O2), 2(C3 H8 O), 38.2(H2 O)'
_chemical_formula_sum            'C270 H380.48 N32 O120.24 S16'
_chemical_formula_weight         6511.32
_chemical_name_common
'p-sulfonato-calix[8]arene/ pentamidine / isopropanol host-guest complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.325(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.1908(18)
_cell_length_b                   41.4283(12)
_cell_length_c                   46.9910(18)
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      60.065
_cell_measurement_theta_min      3.063
_cell_volume                     66274(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2354
_diffrn_reflns_av_unetI/netI     0.2933
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            129320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         4.551
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       prism
_exptl_crystal_F_000             27539
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4456
_refine_ls_number_reflns         47500
_refine_ls_number_restraints     3811
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.3230
_refine_ls_R_factor_gt           0.1333
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1993P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3328
_refine_ls_wR_factor_ref         0.4960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10933
_reflns_number_total             47500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00666j1.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1575742--1575748.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575746
_shelx_shelxl_version_number     2019/3
_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   0.719
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1I O 0.2040(3) 0.7228(2) 0.2318(2) 0.106(4) Uani 1 1 d D . . . .
H1I H 0.224023 0.729811 0.241583 0.159 Uiso 1 1 calc R U . . .
C1I C 0.2013(6) 0.6895(3) 0.1903(4) 0.133(8) Uani 1 1 d D . . . .
H1I1 H 0.216031 0.705990 0.180784 0.200 Uiso 1 1 calc R U . . .
H1I2 H 0.173105 0.693299 0.186103 0.200 Uiso 1 1 calc R U . . .
H1I3 H 0.208015 0.668089 0.183340 0.200 Uiso 1 1 calc R U . . .
C2I C 0.2118(5) 0.6912(4) 0.2216(5) 0.129(8) Uani 1 1 d D . . . .
H2I H 0.193325 0.676354 0.230511 0.155 Uiso 1 1 calc R U . . .
C3I C 0.2509(6) 0.6797(3) 0.2303(4) 0.165(10) Uani 1 1 d D . . . .
H3I1 H 0.269201 0.688340 0.217415 0.247 Uiso 1 1 calc R U . . .
H3I2 H 0.251162 0.656079 0.229615 0.247 Uiso 1 1 calc R U . . .
H3I3 H 0.258781 0.686905 0.249897 0.247 Uiso 1 1 calc R U . . .
O1F O -0.0139(6) 0.2343(4) 0.0307(4) 0.143(9) Uani 0.58(2) 1 d D U P A 1
H1F H -0.013321 0.225744 0.014529 0.214 Uiso 0.58(2) 1 calc R U P A 1
C1F C 0.0374(8) 0.2630(10) 0.0098(6) 0.154(12) Uani 0.58(2) 1 d D U P A 1
H1F1 H 0.058752 0.278447 0.014377 0.231 Uiso 0.58(2) 1 calc R U P A 1
H1F2 H 0.048288 0.242807 0.002943 0.231 Uiso 0.58(2) 1 calc R U P A 1
H1F3 H 0.018637 0.271977 -0.005146 0.231 Uiso 0.58(2) 1 calc R U P A 1
C2F C 0.0175(7) 0.2565(6) 0.0354(6) 0.112(8) Uani 0.58(2) 1 d D U P A 1
H2F H 0.002508 0.277078 0.036824 0.135 Uiso 0.58(2) 1 calc R U P A 1
C3F C 0.0381(7) 0.2550(6) 0.0638(5) 0.107(9) Uani 0.58(2) 1 d D U P A 1
H3F1 H 0.059275 0.271058 0.065312 0.161 Uiso 0.58(2) 1 calc R U P A 1
H3F2 H 0.019707 0.259658 0.078038 0.161 Uiso 0.58(2) 1 calc R U P A 1
H3F3 H 0.049231 0.233425 0.067093 0.161 Uiso 0.58(2) 1 calc R U P A 1
O1E O 0.0534(8) 0.2854(7) 0.0166(8) 0.169(14) Uani 0.42(2) 1 d D U P A 2
H1E H 0.033560 0.296589 0.011385 0.253 Uiso 0.42(2) 1 calc R U P A 2
C1E C -0.0023(10) 0.2567(11) 0.0262(9) 0.133(14) Uani 0.42(2) 1 d D U P A 2
H1E1 H -0.012330 0.236554 0.033744 0.199 Uiso 0.42(2) 1 calc R U P A 2
H1E2 H -0.010567 0.274949 0.037387 0.199 Uiso 0.42(2) 1 calc R U P A 2
H1E3 H -0.012751 0.259253 0.006162 0.199 Uiso 0.42(2) 1 calc R U P A 2
C2E C 0.0412(10) 0.2554(9) 0.0280(9) 0.147(12) Uani 0.42(2) 1 d D U P A 2
H2E H 0.049690 0.237196 0.016046 0.176 Uiso 0.42(2) 1 calc R U P A 2
C3E C 0.0599(13) 0.2523(13) 0.0575(9) 0.160(18) Uani 0.42(2) 1 d D U P A 2
H3E1 H 0.051813 0.231828 0.065683 0.240 Uiso 0.42(2) 1 calc R U P A 2
H3E2 H 0.088481 0.252596 0.057254 0.240 Uiso 0.42(2) 1 calc R U P A 2
H3E3 H 0.051644 0.270262 0.069086 0.240 Uiso 0.42(2) 1 calc R U P A 2
O41A O 0.0980(3) 0.46596(19) 0.2093(2) 0.101(4) Uani 1 1 d . . . . .
O1W O 0.0069(3) 0.4695(2) 0.1237(3) 0.121(4) Uani 1 1 d . . . . .
O2W O 0.2377(5) 0.4788(3) 0.1480(3) 0.199(8) Uani 1 1 d . . . . .
O3W O -0.0007(5) 0.8509(4) 0.3562(4) 0.215(8) Uani 1 1 d . . . . .
O4W O -0.2504(5) 0.5165(3) 0.1641(4) 0.198(8) Uani 1 1 d . . . . .
O11W O -0.0860(5) 0.6891(3) 0.0610(3) 0.196(8) Uani 1 1 d . . . . .
O7W O -0.0396(5) 0.5268(3) 0.1363(4) 0.202(7) Uani 1 1 d . . . . .
O12W O 0.5336(5) 0.6810(5) 0.2271(4) 0.170(8) Uani 0.75 1 d . . P B 1
O56A O 0.5088(6) 0.6190(10) 0.2189(10) 0.112(13) Uiso 0.25 1 d D . P C 1
O56W O 0.500000 0.6315(12) 0.250000 0.205(19) Uiso 0.5 2 d S . P D 2
O13W O -0.0501(5) 0.9373(3) 0.2794(4) 0.205(7) Uani 1 1 d . . . . .
O14W O 0.1963(4) 0.7275(5) 0.2874(3) 0.223(9) Uani 1 1 d . . . . .
O20W O 0.2326(6) 0.4496(4) 0.0341(5) 0.258(10) Uani 1 1 d . . . . .
O18W O 0.0033(6) 0.9148(4) 0.4290(5) 0.282(12) Uani 1 1 d . . . . .
O8W O 0.500000 0.7294(5) 0.250000 0.183(9) Uani 1 2 d S T P . .
O16W O -0.2572(9) 0.2044(7) 0.0054(7) 0.066(12) Uiso 0.30(3) 1 d . . P E 1
O16A O -0.2672(6) 0.2304(7) 0.0102(7) 0.27(2) Uani 0.70(3) 1 d . . P E 2
O16B O -0.2490(13) 0.1779(9) 0.0032(10) 0.27(2) Uiso 0.5 1 d . . P F 2
O17W O 0.1816(11) 0.9656(6) 0.1246(9) 0.246(17) Uiso 0.5 1 d . . P G 1
O23W O 0.3121(6) 0.4718(5) 0.3277(5) 0.120(7) Uiso 0.5 1 d . . P H 2
O25W O -0.0508(7) 0.4228(5) 0.1182(5) 0.126(8) Uiso 0.5 1 d . . P . .
O26W O 0.3757(9) 0.2320(11) 0.0898(6) 0.28(2) Uani 0.69(4) 1 d . . P I 1
O26A O 0.3485(11) 0.2112(8) 0.1023(9) 0.102(18) Uiso 0.31(4) 1 d . . P I 2
O27W O 0.3676(7) 0.5073(5) 0.2010(5) 0.129(8) Uiso 0.5 1 d . . P . .
O28W O -0.1091(8) 0.9720(4) 0.3009(5) 0.134(9) Uani 0.5 1 d . . P . .
O29W O -0.1212(7) 0.4289(6) 0.0782(6) 0.137(8) Uiso 0.5 1 d . . P . .
O32W O 0.3662(9) 0.3094(8) 0.1418(8) 0.191(13) Uiso 0.5 1 d . . P J 1
O30W O 0.3583(8) 0.2562(6) 0.1840(6) 0.146(9) Uiso 0.5 1 d . . P K 1
O53W O 0.4529(12) 0.3574(10) 0.0896(10) 0.111(13) Uiso 0.25 1 d . . P L 1
O62W O 0.4095(19) 0.3840(15) 0.1368(15) 0.19(2) Uiso 0.25 1 d . . P M 1
O45W O 0.0533(11) 0.9311(8) 0.3504(8) 0.217(15) Uiso 0.5 1 d . . P N 2
O34W O 0.0756(9) 0.8310(7) 0.3738(7) 0.180(12) Uiso 0.5 1 d . . P O 2
O44W O 0.3522(10) 0.2196(8) 0.1445(7) 0.194(13) Uiso 0.5 1 d . . P P 2
O32A O 0.3643(15) 0.2812(13) 0.1572(12) 0.139(17) Uiso 0.25 1 d . . P Q 2
O21W O -0.0237(7) 0.8579(4) 0.4185(4) 0.187(9) Uani 0.75 1 d . . P R 2
O43W O 0.4231(10) 0.3922(8) 0.0975(8) 0.196(13) Uiso 0.5 1 d . . P S 2
O33W O 0.2981(11) 0.4256(9) 0.1273(9) 0.234(16) Uiso 0.5 1 d . . P . .
O35W O -0.2499(13) 0.4171(10) 0.0583(11) 0.257(18) Uiso 0.5 1 d . . P . .
O35A O -0.2653(19) 0.4290(16) 0.0888(15) 0.37(3) Uiso 0.5 1 d . . P . .
O36W O 0.3999(9) 0.4881(7) 0.0708(7) 0.182(12) Uiso 0.5 1 d . . P . .
O15W O 0.500000 0.5351(5) 0.250000 0.37(3) Uani 1 2 d S T P T 1
O37W O 0.500000 0.4729(7) 0.250000 0.22(2) Uani 0.5 2 d S T P U 2
O38W O -0.0978(12) 0.1141(9) 0.1023(9) 0.224(15) Uiso 0.5 1 d . . P V 1
O38A O -0.1131(9) 0.0950(7) 0.0710(8) 0.188(12) Uiso 0.5 1 d . . P W 2
O24W O -0.0600(8) 0.0949(5) 0.1176(6) 0.141(10) Uani 0.5 1 d . . P X 2
O39W O 0.000000 0.518(2) 0.250000 0.39(4) Uiso 0.5 2 d S . P Y 1
O47W O -0.0191(17) 0.5109(14) 0.2085(13) 0.17(2) Uiso 0.25 1 d . . P Z 1
O39A O 0.000000 0.6165(10) 0.250000 0.177(16) Uiso 0.5 2 d S . P A 2
O39C O 0.000000 0.4702(19) 0.250000 0.33(4) Uiso 0.5 2 d S . P B 2
O39B O 0.0026(11) 0.5707(9) 0.2280(8) 0.227(16) Uiso 0.5 1 d . . P C 3
O40W O -0.2064(13) 0.5042(10) 0.1173(10) 0.112(14) Uiso 0.25 1 d . . P D 1
O64W O -0.2569(18) 0.4938(14) 0.0695(14) 0.19(2) Uiso 0.25 1 d . . P E 1
O40A O -0.2335(19) 0.5190(15) 0.1067(15) 0.18(2) Uiso 0.25 1 d . . P F 2
O41W O -0.099(2) 0.462(2) 0.1854(19) 0.21(3) Uiso 0.25 1 d . . P G 1
O41B O -0.0993(19) 0.4445(16) 0.1630(16) 0.18(2) Uiso 0.25 1 d . . P H 2
O41D O -0.072(3) 0.492(2) 0.186(2) 0.28(4) Uiso 0.25 1 d . . P I 2
O41C O -0.058(3) 0.438(2) 0.1922(19) 0.25(4) Uiso 0.25 1 d . . P J 3
O46W O 0.0060(16) 1.0253(13) 0.3190(13) 0.16(2) Uiso 0.25 1 d . . P K 1
O46A O 0.027(2) 1.0532(16) 0.3306(15) 0.19(3) Uiso 0.25 1 d . . P L 2
O48W O 0.0555(10) 0.0013(8) 0.1386(8) 0.214(14) Uiso 0.5 1 d . . P . .
O50W O -0.1466(10) 0.0335(8) -0.0310(8) 0.198(13) Uiso 0.5 1 d . . P M 1
O61W O 0.3256(19) 0.5104(15) 0.0314(15) 0.19(3) Uiso 0.25 1 d . . P N 1
O50A O -0.1606(16) 0.0391(12) -0.0014(14) 0.149(19) Uiso 0.25 1 d . . P O 2
O51W O 0.0604(10) 0.9777(8) 0.3077(8) 0.215(14) Uiso 0.5 1 d . . P . .
O52W O 0.3178(18) 0.4671(14) 0.1514(14) 0.18(2) Uiso 0.25 1 d . . P . .
O55W O 0.0119(16) 1.0422(13) 0.3771(13) 0.16(2) Uiso 0.25 1 d . . P . .
O63W O 0.078(3) 1.050(2) 0.3467(19) 0.26(4) Uiso 0.25 1 d . . P . .
O57W O 0.3320(12) 0.8720(9) 0.1270(9) 0.247(17) Uiso 0.5 1 d . . P P 1
O54W O -0.1565(12) 0.4667(10) 0.1175(10) 0.115(14) Uiso 0.25 1 d . . P Q 1
O57A O 0.341(2) 0.9291(17) 0.1485(16) 0.22(3) Uiso 0.25 1 d . . P R 2
O59W O 0.0135(17) -0.0387(13) 0.1127(13) 0.17(2) Uiso 0.25 1 d . . P . .
O35D O -0.242(2) 0.3976(17) 0.1021(16) 0.20(3) Uiso 0.25 1 d . . P . .
O60W O 0.0133(16) 0.0025(13) 0.0760(13) 0.16(2) Uiso 0.25 1 d . . P . .
O65W O -0.0492(18) -0.0393(14) 0.0958(14) 0.18(2) Uiso 0.25 1 d . . P . .
N1N N 0.1682(3) 0.4726(2) 0.2499(3) 0.113(5) Uani 1 1 d D . . . .
H1N1 H 0.178335 0.453040 0.250566 0.136 Uiso 1 1 calc R U . . .
H1N2 H 0.150216 0.477848 0.236069 0.136 Uiso 1 1 calc R U . . .
N2N N 0.2071(4) 0.4862(2) 0.2902(3) 0.132(6) Uani 1 1 d D . . . .
H2N1 H 0.216955 0.466578 0.290635 0.158 Uiso 1 1 calc R U . . .
H2N2 H 0.215321 0.500292 0.303457 0.158 Uiso 1 1 calc R U . . .
N3N N 0.1721(4) 0.9059(2) 0.2115(3) 0.117(5) Uani 1 1 d D . . . .
H3N1 H 0.186285 0.923606 0.211440 0.140 Uiso 1 1 calc R U . . .
H3N2 H 0.151595 0.903429 0.198898 0.140 Uiso 1 1 calc R U . . .
N4N N 0.2118(4) 0.8874(2) 0.2489(3) 0.105(5) Uani 1 1 d D . . . .
H4N1 H 0.225784 0.905179 0.248642 0.125 Uiso 1 1 calc R U . . .
H4N2 H 0.218295 0.872334 0.261708 0.125 Uiso 1 1 calc R U . . .
O1N O 0.1110(3) 0.61769(18) 0.2649(2) 0.095(3) Uani 1 1 d D . . . .
O2N O 0.0883(2) 0.77222(17) 0.2344(2) 0.084(3) Uani 1 1 d D . . . .
C1N C 0.1804(5) 0.4945(3) 0.2699(4) 0.125(7) Uani 1 1 d D . . . .
C2N C 0.1622(4) 0.5266(3) 0.2699(3) 0.097(5) Uani 1 1 d D . . . .
C3N C 0.1267(4) 0.5326(3) 0.2543(4) 0.102(5) Uani 1 1 d D . . . .
H3N H 0.113390 0.515406 0.244174 0.122 Uiso 1 1 calc R U . . .
C4N C 0.1097(4) 0.5634(2) 0.2529(3) 0.086(5) Uani 1 1 d D . . . .
H4N H 0.085170 0.567184 0.242280 0.103 Uiso 1 1 calc R U . . .
C5N C 0.1297(4) 0.5879(3) 0.2675(3) 0.086(5) Uani 1 1 d D . . . .
C6N C 0.1638(5) 0.5829(3) 0.2839(3) 0.104(6) Uani 1 1 d D . . . .
H6N H 0.176563 0.600052 0.294443 0.124 Uiso 1 1 calc R U . . .
C7N C 0.1794(4) 0.5526(2) 0.2847(4) 0.100(6) Uani 1 1 d D . . . .
H7N H 0.203352 0.549090 0.296235 0.120 Uiso 1 1 calc R U . . .
C8N C 0.1286(4) 0.6444(2) 0.2805(4) 0.108(6) Uani 1 1 d D . . . .
H8N1 H 0.155687 0.647779 0.275387 0.129 Uiso 1 1 calc R U . . .
H8N2 H 0.129631 0.640090 0.301313 0.129 Uiso 1 1 calc R U . . .
C9N C 0.1043(4) 0.6733(3) 0.2731(3) 0.089(5) Uani 1 1 d D . . . .
H9N1 H 0.116958 0.691918 0.283431 0.106 Uiso 1 1 calc R U . . .
H9N2 H 0.078468 0.670050 0.280684 0.106 Uiso 1 1 calc R U . . .
C10N C 0.0968(4) 0.6825(3) 0.2418(4) 0.100(6) Uani 1 1 d D . . . .
H10A H 0.080092 0.665573 0.231936 0.120 Uiso 1 1 calc R U . . .
H10B H 0.122198 0.682421 0.233302 0.120 Uiso 1 1 calc R U . . .
C11N C 0.0772(4) 0.7150(2) 0.2357(4) 0.105(6) Uani 1 1 d D . . . .
H11A H 0.066454 0.715972 0.215404 0.126 Uiso 1 1 calc R U . . .
H11B H 0.055049 0.717571 0.247698 0.126 Uiso 1 1 calc R U . . .
C12N C 0.1060(4) 0.7418(2) 0.2419(4) 0.098(5) Uani 1 1 d D . . . .
H12A H 0.115381 0.741732 0.262437 0.117 Uiso 1 1 calc R U . . .
H12B H 0.128971 0.738437 0.230827 0.117 Uiso 1 1 calc R U . . .
C13N C 0.1116(4) 0.7990(3) 0.2344(3) 0.089(5) Uani 1 1 d D . . . .
C14N C 0.0942(4) 0.8274(3) 0.2241(3) 0.093(5) Uani 1 1 d D . . . .
H14N H 0.066723 0.828188 0.218763 0.112 Uiso 1 1 calc R U . . .
C15N C 0.1175(4) 0.8551(3) 0.2216(4) 0.105(6) Uani 1 1 d D . . . .
H15N H 0.106136 0.873956 0.212753 0.126 Uiso 1 1 calc R U . . .
C16N C 0.1570(4) 0.8551(2) 0.2320(3) 0.084(5) Uani 1 1 d D . . . .
C17N C 0.1728(4) 0.8264(2) 0.2430(3) 0.088(5) Uani 1 1 d D . . . .
H17N H 0.199878 0.825800 0.249714 0.106 Uiso 1 1 calc R U . . .
C18N C 0.1508(4) 0.7987(3) 0.2444(3) 0.091(5) Uani 1 1 d D . . . .
H18N H 0.162576 0.779516 0.252255 0.109 Uiso 1 1 calc R U . . .
C19N C 0.1813(4) 0.8833(3) 0.2304(4) 0.095(5) Uani 1 1 d D . . . .
N1P N 0.0818(3) 0.4699(2) 0.0233(3) 0.099(4) Uani 1 1 d . . . . .
H1P1 H 0.067195 0.487364 0.022428 0.119 Uiso 1 1 calc R U . . .
H1P2 H 0.102973 0.468793 0.035436 0.119 Uiso 1 1 calc R U . . .
N2P N 0.0406(4) 0.4479(2) -0.0114(3) 0.099(4) Uani 1 1 d . . . . .
H2P1 H 0.026422 0.465673 -0.011862 0.118 Uiso 1 1 calc R U . . .
H2P2 H 0.033594 0.431811 -0.022948 0.118 Uiso 1 1 calc R U . . .
N3P N 0.0747(6) 0.0342(3) 0.0162(4) 0.166(8) Uani 1 1 d . . . . .
H3P1 H 0.063438 0.015103 0.016387 0.199 Uiso 1 1 calc R U . . .
H3P2 H 0.094491 0.038852 0.028858 0.199 Uiso 1 1 calc R U . . .
N4P N 0.0314(6) 0.0494(4) -0.0233(4) 0.176(9) Uani 1 1 d . . . . .
H4P1 H 0.019390 0.030577 -0.023716 0.212 Uiso 1 1 calc R U . . .
H4P2 H 0.023765 0.064373 -0.035843 0.212 Uiso 1 1 calc R U . . .
O1P O 0.1649(3) 0.33354(17) 0.0109(2) 0.086(3) Uani 1 1 d . . . . .
O2P O 0.1378(3) 0.1755(2) -0.0052(2) 0.104(4) Uani 1 1 d . . . . .
C1P C 0.0723(5) 0.4455(3) 0.0065(4) 0.095(5) Uani 1 1 d . . . . .
C2P C 0.0958(4) 0.4165(3) 0.0063(3) 0.082(4) Uani 1 1 d . . . . .
C3P C 0.1365(5) 0.4165(3) 0.0145(3) 0.086(4) Uani 1 1 d . . . . .
H3P H 0.149046 0.436422 0.019421 0.103 Uiso 1 1 calc R U . . .
C4P C 0.1588(4) 0.3888(3) 0.0158(3) 0.083(4) Uani 1 1 d . . . . .
H4P H 0.186070 0.389652 0.021941 0.100 Uiso 1 1 calc R U . . .
C5P C 0.1416(4) 0.3602(3) 0.0081(3) 0.085(5) Uani 1 1 d . . . . .
C6P C 0.1017(4) 0.3593(3) -0.0012(3) 0.088(5) Uani 1 1 d . . . . .
H6P H 0.089582 0.339415 -0.007031 0.106 Uiso 1 1 calc R U . . .
C7P C 0.0798(4) 0.3876(2) -0.0019(3) 0.070(4) Uani 1 1 d . . . . .
H7P H 0.052680 0.386684 -0.008300 0.085 Uiso 1 1 calc R U . . .
C8P C 0.1449(4) 0.3026(2) 0.0080(3) 0.085(5) Uani 1 1 d . . . . .
H8P1 H 0.133611 0.299382 -0.012020 0.102 Uiso 1 1 calc R U . . .
H8P2 H 0.123197 0.301813 0.020548 0.102 Uiso 1 1 calc R U . . .
C9P C 0.1747(4) 0.2763(3) 0.0164(4) 0.099(5) Uani 1 1 d . . . . .
H9P1 H 0.186376 0.279919 0.036192 0.118 Uiso 1 1 calc R U . . .
H9P2 H 0.196087 0.276943 0.003556 0.118 Uiso 1 1 calc R U . . .
C10P C 0.1545(5) 0.2429(3) 0.0142(3) 0.094(5) Uani 1 1 d . . . . .
H10C H 0.171788 0.226829 0.024766 0.113 Uiso 1 1 calc R U . . .
H10D H 0.129716 0.243953 0.023517 0.113 Uiso 1 1 calc R U . . .
C11P C 0.1457(5) 0.2318(3) -0.0162(4) 0.105(5) Uani 1 1 d . . . . .
H11C H 0.170657 0.225905 -0.023997 0.126 Uiso 1 1 calc R U . . .
H11D H 0.133973 0.249939 -0.027721 0.126 Uiso 1 1 calc R U . . .
C12P C 0.1171(4) 0.2022(3) -0.0197(4) 0.110(6) Uani 1 1 d . . . . .
H12C H 0.092500 0.206910 -0.010956 0.132 Uiso 1 1 calc R U . . .
H12D H 0.110601 0.197156 -0.040169 0.132 Uiso 1 1 calc R U . . .
C13P C 0.1165(5) 0.1478(3) -0.0056(4) 0.095(5) Uani 1 1 d . . . . .
C14P C 0.1373(5) 0.1214(3) 0.0058(4) 0.112(6) Uani 1 1 d . . . . .
H14P H 0.163945 0.123781 0.013112 0.134 Uiso 1 1 calc R U . . .
C15P C 0.1191(6) 0.0912(3) 0.0066(4) 0.120(6) Uani 1 1 d . . . . .
H15P H 0.133167 0.073069 0.014532 0.143 Uiso 1 1 calc R U . . .
C16P C 0.0808(6) 0.0881(4) -0.0043(5) 0.120(7) Uani 1 1 d . . . . .
C17P C 0.0609(5) 0.1135(4) -0.0142(5) 0.132(8) Uani 1 1 d . . . . .
H17P H 0.033570 0.111696 -0.019849 0.159 Uiso 1 1 calc R U . . .
C18P C 0.0799(5) 0.1436(4) -0.0166(5) 0.133(8) Uani 1 1 d . . . . .
H18P H 0.066183 0.160995 -0.026160 0.160 Uiso 1 1 calc R U . . .
C19P C 0.0623(8) 0.0554(5) -0.0028(6) 0.144(8) Uani 1 1 d . . . . .
N1X N 0.0912(3) 0.3577(3) 0.2612(3) 0.114(5) Uani 1 1 d . U . . .
H1X1 H 0.110177 0.361342 0.274801 0.137 Uiso 1 1 calc R U . . .
H1X2 H 0.078977 0.339004 0.260312 0.137 Uiso 1 1 calc R U . . .
N2X N 0.1017(4) 0.4086(3) 0.2453(3) 0.133(6) Uani 1 1 d . U . . .
H2X1 H 0.120434 0.410817 0.259337 0.160 Uiso 1 1 calc R U . . .
H2X2 H 0.096337 0.424629 0.233234 0.160 Uiso 1 1 calc R U . . .
N3X N -0.0668(5) 0.1788(4) 0.1926(4) 0.154(6) Uani 1 1 d . U . . .
H3X1 H -0.068133 0.165411 0.206972 0.185 Uiso 1 1 calc R U . . .
H3X2 H -0.065500 0.199766 0.195700 0.185 Uiso 1 1 calc R U . . .
N4X N -0.0687(5) 0.1360(3) 0.1598(4) 0.152(6) Uani 1 1 d . U . . .
H4X1 H -0.071627 0.128257 0.142334 0.182 Uiso 1 1 calc R U . . .
H4X2 H -0.067124 0.122773 0.174545 0.182 Uiso 1 1 calc R U . . .
O1X O -0.0323(4) 0.3640(3) 0.1498(3) 0.150(5) Uani 1 1 d . U . . .
O2X O -0.0693(4) 0.2507(3) 0.0710(3) 0.144(5) Uani 1 1 d . U . . .
C1X C 0.0811(5) 0.3804(3) 0.2422(4) 0.107(5) Uani 1 1 d . U . . .
C2X C 0.0499(5) 0.3755(3) 0.2201(4) 0.099(4) Uani 1 1 d . U . . .
C3X C 0.0252(4) 0.3498(3) 0.2181(4) 0.113(5) Uani 1 1 d . U . . .
H3X H 0.027149 0.334312 0.233128 0.136 Uiso 1 1 calc R U . . .
C4X C -0.0027(5) 0.3451(4) 0.1954(4) 0.115(5) Uani 1 1 d . U . . .
H4X H -0.019524 0.326782 0.194828 0.138 Uiso 1 1 calc R U . . .
C5X C -0.0057(6) 0.3663(4) 0.1743(5) 0.137(6) Uani 1 1 d . U . . .
C6X C 0.0197(6) 0.3922(4) 0.1737(5) 0.157(8) Uani 1 1 d . U . . .
H6X H 0.017324 0.407014 0.158164 0.188 Uiso 1 1 calc R U . . .
C7X C 0.0476(5) 0.3962(4) 0.1952(3) 0.150(7) Uani 1 1 d . U . . .
H7X H 0.066389 0.413020 0.194158 0.180 Uiso 1 1 calc R U . . .
C8X C -0.0564(6) 0.3369(4) 0.1479(5) 0.147(7) Uani 1 1 d . U . . .
H8X1 H -0.073337 0.336210 0.163887 0.177 Uiso 1 1 calc R U . . .
H8X2 H -0.040802 0.316824 0.147908 0.177 Uiso 1 1 calc R U . . .
C9X C -0.0813(6) 0.3418(5) 0.1188(5) 0.150(7) Uani 1 1 d . U . . .
H9X1 H -0.102399 0.325313 0.116816 0.180 Uiso 1 1 calc R U . . .
H9X2 H -0.093925 0.363301 0.118558 0.180 Uiso 1 1 calc R U . . .
C10X C -0.0566(7) 0.3391(5) 0.0938(5) 0.158(7) Uani 1 1 d . U . . .
H10E H -0.032261 0.351853 0.097877 0.190 Uiso 1 1 calc R U . . .
H10F H -0.071345 0.348353 0.076540 0.190 Uiso 1 1 calc R U . . .
C11X C -0.0458(6) 0.3039(4) 0.0878(4) 0.140(6) Uani 1 1 d . U . . .
H11E H -0.023615 0.303901 0.075668 0.168 Uiso 1 1 calc R U . . .
H11F H -0.036549 0.293510 0.106138 0.168 Uiso 1 1 calc R U . . .
C12X C -0.0790(6) 0.2834(4) 0.0731(4) 0.141(7) Uani 1 1 d . U . . .
H12E H -0.102365 0.285343 0.083868 0.169 Uiso 1 1 calc R U . . .
H12F H -0.086015 0.292015 0.053624 0.169 Uiso 1 1 calc R U . . .
C13X C -0.0693(7) 0.2318(5) 0.0959(6) 0.134(6) Uani 1 1 d . U . . .
C14X C -0.0784(6) 0.2423(4) 0.1213(5) 0.131(6) Uani 1 1 d . U . . .
H14X H -0.085395 0.264179 0.124204 0.158 Uiso 1 1 calc R U . . .
C15X C -0.0772(6) 0.2207(4) 0.1426(4) 0.137(6) Uani 1 1 d . U . . .
H15X H -0.082407 0.228542 0.160849 0.165 Uiso 1 1 calc R U . . .
C16X C -0.0693(6) 0.1889(4) 0.1405(5) 0.122(5) Uani 1 1 d . U . . .
C17X C -0.0604(6) 0.1781(4) 0.1125(4) 0.131(6) Uani 1 1 d . U . . .
H17X H -0.053900 0.156118 0.109615 0.157 Uiso 1 1 calc R U . . .
C18X C -0.0614(6) 0.1982(4) 0.0914(5) 0.132(6) Uani 1 1 d . U . . .
H18X H -0.056815 0.190690 0.072882 0.159 Uiso 1 1 calc R U . . .
C19X C -0.0668(6) 0.1665(4) 0.1639(5) 0.125(6) Uani 1 1 d . U . . .
N1Y N 0.2237(4) 0.4082(3) 0.1881(3) 0.128(6) Uani 1 1 d . U . . .
H1Y1 H 0.239716 0.424795 0.188369 0.154 Uiso 1 1 calc R U . . .
H1Y2 H 0.232014 0.389598 0.195470 0.154 Uiso 1 1 calc R U . . .
N2Y N 0.1755(4) 0.4398(3) 0.1659(3) 0.113(5) Uani 1 1 d . U . . .
H2Y1 H 0.192366 0.455838 0.166526 0.135 Uiso 1 1 calc R U . . .
H2Y2 H 0.151277 0.442652 0.158195 0.135 Uiso 1 1 calc R U . . .
N3Y N 0.1460(6) 0.0356(4) 0.1695(4) 0.182(8) Uani 1 1 d . U . . .
H3Y1 H 0.155542 0.016980 0.175986 0.219 Uiso 1 1 calc R U . . .
H3Y2 H 0.153996 0.043953 0.153851 0.219 Uiso 1 1 calc R U . . .
N4Y N 0.1082(6) 0.0388(4) 0.2060(5) 0.202(9) Uani 1 1 d . U . . .
H4Y1 H 0.117826 0.020138 0.212434 0.242 Uiso 1 1 calc R U . . .
H4Y2 H 0.090701 0.048917 0.215312 0.242 Uiso 1 1 calc R U . . .
O1Y O 0.0822(3) 0.3067(3) 0.1713(3) 0.121(4) Uani 1 1 d . U . . .
O2Y O 0.0772(5) 0.1749(4) 0.1454(4) 0.175(6) Uani 1 1 d . U . . .
C1Y C 0.1865(5) 0.4112(4) 0.1767(4) 0.105(5) Uani 1 1 d . U . . .
C2Y C 0.1589(5) 0.3842(4) 0.1765(4) 0.106(5) Uani 1 1 d . U . . .
C3Y C 0.1642(6) 0.3609(4) 0.1960(5) 0.139(6) Uani 1 1 d . U . . .
H3Y H 0.185327 0.362442 0.210626 0.167 Uiso 1 1 calc R U . . .
C4Y C 0.1388(6) 0.3338(4) 0.1953(4) 0.134(6) Uani 1 1 d . U . . .
H4Y H 0.142673 0.317542 0.209569 0.161 Uiso 1 1 calc R U . . .
C5Y C 0.1099(5) 0.3311(4) 0.1749(4) 0.106(5) Uani 1 1 d . U . . .
C6Y C 0.1044(5) 0.3558(4) 0.1548(4) 0.125(6) Uani 1 1 d . U . . .
H6Y H 0.082965 0.354991 0.140501 0.150 Uiso 1 1 calc R U . . .
C7Y C 0.1304(5) 0.3814(4) 0.1559(4) 0.118(6) Uani 1 1 d . U . . .
H7Y H 0.127494 0.397415 0.141376 0.141 Uiso 1 1 calc R U . . .
C8Y C 0.0830(6) 0.2800(4) 0.1909(5) 0.138(6) Uani 1 1 d . U . . .
H8Y1 H 0.079121 0.287914 0.210270 0.166 Uiso 1 1 calc R U . . .
H8Y2 H 0.108882 0.269114 0.191637 0.166 Uiso 1 1 calc R U . . .
C9Y C 0.0517(7) 0.2571(5) 0.1813(5) 0.161(7) Uani 1 1 d . U . . .
H9Y1 H 0.026190 0.268539 0.179253 0.193 Uiso 1 1 calc R U . . .
H9Y2 H 0.050216 0.240074 0.195959 0.193 Uiso 1 1 calc R U . . .
C1OY C 0.0589(7) 0.2404(6) 0.1513(6) 0.179(8) Uani 1 1 d . U . . .
H1O1 H 0.058825 0.257777 0.136819 0.215 Uiso 1 1 calc R U . . .
H1O2 H 0.085722 0.231120 0.153311 0.215 Uiso 1 1 calc R U . . .
C11Y C 0.0323(7) 0.2155(6) 0.1400(6) 0.190(9) Uani 1 1 d . U . . .
H11G H 0.005420 0.221192 0.144381 0.228 Uiso 1 1 calc R U . . .
H11H H 0.032394 0.215233 0.118893 0.228 Uiso 1 1 calc R U . . .
C12Y C 0.0405(7) 0.1867(6) 0.1496(6) 0.188(8) Uani 1 1 d . U . . .
H12G H 0.020583 0.171679 0.140524 0.225 Uiso 1 1 calc R U . . .
H12H H 0.037713 0.186638 0.170394 0.225 Uiso 1 1 calc R U . . .
C13Y C 0.0858(8) 0.1449(7) 0.1576(6) 0.155(6) Uani 1 1 d . U . . .
C14Y C 0.1229(6) 0.1323(5) 0.1517(5) 0.141(6) Uani 1 1 d . U . . .
H14Y H 0.139630 0.144901 0.141057 0.170 Uiso 1 1 calc R U . . .
C15Y C 0.1348(6) 0.1029(5) 0.1608(5) 0.140(6) Uani 1 1 d . U . . .
H15Y H 0.160368 0.095519 0.157671 0.168 Uiso 1 1 calc R U . . .
C16Y C 0.1097(6) 0.0834(5) 0.1747(5) 0.146(6) Uani 1 1 d . U . . .
C17Y C 0.0744(6) 0.0943(5) 0.1788(5) 0.165(7) Uani 1 1 d . U . . .
H17Y H 0.057695 0.080009 0.187864 0.198 Uiso 1 1 calc R U . . .
C18Y C 0.0596(7) 0.1241(6) 0.1715(5) 0.162(7) Uani 1 1 d . U . . .
H18Y H 0.033910 0.130628 0.175242 0.195 Uiso 1 1 calc R U . . .
C19Y C 0.1197(8) 0.0510(6) 0.1834(7) 0.160(8) Uani 1 1 d . U . . .
N1S N -0.1771(5) 0.5732(5) 0.1309(4) 0.208(9) Uani 1 1 d D U . . .
H1S1 H -0.193485 0.558717 0.122897 0.249 Uiso 1 1 calc R U . . .
H1S2 H -0.184526 0.593496 0.131858 0.249 Uiso 1 1 calc R U . . .
N2S N -0.1300(6) 0.5348(4) 0.1402(5) 0.229(10) Uani 1 1 d D U . . .
H2S1 H -0.146259 0.520252 0.132249 0.275 Uiso 1 1 calc R U . . .
H2S2 H -0.106248 0.529087 0.147247 0.275 Uiso 1 1 calc R U . . .
N3S N -0.1124(5) 0.9301(3) 0.2336(4) 0.177(8) Uani 1 1 d D U . . .
H3S1 H -0.130123 0.944948 0.236222 0.213 Uiso 1 1 calc R U . . .
H3S2 H -0.089477 0.930511 0.243764 0.213 Uiso 1 1 calc R U . . .
N4S N -0.1544(5) 0.9073(5) 0.1999(4) 0.211(9) Uani 1 1 d D U . . .
H4S1 H -0.171701 0.922353 0.202776 0.253 Uiso 1 1 calc R U . . .
H4S2 H -0.160114 0.892192 0.186990 0.253 Uiso 1 1 calc R U . . .
O1S O -0.0310(6) 0.6598(4) 0.1686(4) 0.231(8) Uani 1 1 d D U . . .
O2S O -0.0082(4) 0.8115(3) 0.2108(4) 0.168(5) Uani 1 1 d D U . . .
C1S C -0.1409(6) 0.5643(4) 0.1416(6) 0.176(8) Uani 1 1 d D U . . .
C2S C -0.1128(5) 0.5901(4) 0.1484(4) 0.132(6) Uani 1 1 d D U . . .
C3S C -0.0832(6) 0.5839(5) 0.1696(5) 0.157(7) Uani 1 1 d D U . . .
H3S H -0.081921 0.563737 0.179218 0.188 Uiso 1 1 calc R U . . .
C4S C -0.0548(6) 0.6080(5) 0.1769(5) 0.182(8) Uani 1 1 d D U . . .
H4S H -0.033773 0.604889 0.191376 0.218 Uiso 1 1 calc R U . . .
C5S C -0.0597(7) 0.6360(5) 0.1616(5) 0.180(8) Uani 1 1 d D U . . .
C6S C -0.0887(5) 0.6427(4) 0.1410(5) 0.154(7) Uani 1 1 d D U . . .
H6S H -0.090172 0.662803 0.131332 0.185 Uiso 1 1 calc R U . . .
C7S C -0.1155(6) 0.6193(4) 0.1349(4) 0.146(6) Uani 1 1 d D U . . .
H7S H -0.136764 0.623153 0.120879 0.175 Uiso 1 1 calc R U . . .
C8S C -0.0203(7) 0.6818(6) 0.1483(6) 0.271(11) Uani 1 1 d D U . . .
H8S1 H -0.030993 0.674654 0.129021 0.325 Uiso 1 1 calc R U . . .
H8S2 H 0.008669 0.682540 0.148718 0.325 Uiso 1 1 calc R U . . .
C9S C -0.0352(10) 0.7137(5) 0.1540(6) 0.259(11) Uani 1 1 d D U . . .
H9S1 H -0.064208 0.712893 0.150653 0.311 Uiso 1 1 calc R U . . .
H9S2 H -0.025825 0.728656 0.139733 0.311 Uiso 1 1 calc R U . . .
C10S C -0.0249(9) 0.7282(4) 0.1833(6) 0.233(11) Uani 1 1 d D U . . .
H10G H 0.002053 0.721515 0.190528 0.280 Uiso 1 1 calc R U . . .
H10H H -0.043206 0.719907 0.196704 0.280 Uiso 1 1 calc R U . . .
C11S C -0.0271(7) 0.7649(4) 0.1823(5) 0.213(10) Uani 1 1 d D U . . .
H11I H -0.009579 0.773290 0.168381 0.256 Uiso 1 1 calc R U . . .
H11J H -0.054327 0.771748 0.176027 0.256 Uiso 1 1 calc R U . . .
C12S C -0.0152(7) 0.7778(4) 0.2109(5) 0.186(9) Uani 1 1 d D U . . .
H12I H -0.035956 0.773056 0.223631 0.223 Uiso 1 1 calc R U . . .
H12J H 0.009092 0.766643 0.218800 0.223 Uiso 1 1 calc R U . . .
C13S C -0.0371(5) 0.8335(4) 0.2107(5) 0.138(6) Uani 1 1 d D U . . .
C14S C -0.0247(5) 0.8646(4) 0.2169(5) 0.161(7) Uani 1 1 d D U . . .
H14S H 0.002468 0.869236 0.221104 0.193 Uiso 1 1 calc R U . . .
C15S C -0.0528(5) 0.8890(4) 0.2168(6) 0.171(8) Uani 1 1 d D U . . .
H15S H -0.044629 0.910615 0.220596 0.206 Uiso 1 1 calc R U . . .
C16S C -0.0926(5) 0.8821(4) 0.2111(5) 0.145(6) Uani 1 1 d D U . . .
C17S C -0.1032(5) 0.8508(4) 0.2060(4) 0.122(5) Uani 1 1 d D U . . .
H17S H -0.130337 0.845499 0.202941 0.147 Uiso 1 1 calc R U . . .
C18S C -0.0758(4) 0.8265(4) 0.2051(4) 0.130(6) Uani 1 1 d D U . . .
H18S H -0.083898 0.805003 0.200635 0.156 Uiso 1 1 calc R U . . .
C19S C -0.1202(6) 0.9074(5) 0.2146(5) 0.173(8) Uani 1 1 d D U . . .
N1M N 0.0274(3) 0.5310(2) 0.0732(3) 0.102(4) Uani 1 1 d . U . . .
H1M1 H 0.010152 0.515392 0.074432 0.122 Uiso 1 1 calc R U . . .
H1M2 H 0.021433 0.547916 0.062423 0.122 Uiso 1 1 calc R U . . .
N2M N 0.0721(4) 0.5039(2) 0.1038(3) 0.098(4) Uani 1 1 d . U . . .
H2M1 H 0.055069 0.488183 0.105221 0.117 Uiso 1 1 calc R U . . .
H2M2 H 0.095469 0.502841 0.113284 0.117 Uiso 1 1 calc R U . . .
N3M N 0.1505(5) 0.8941(3) 0.0159(4) 0.158(6) Uani 1 1 d . U . . .
H3M1 H 0.143207 0.912541 0.007740 0.189 Uiso 1 1 calc R U . . .
H3M2 H 0.166107 0.880986 0.007583 0.189 Uiso 1 1 calc R U . . .
N4M N 0.1146(6) 0.9043(3) 0.0544(4) 0.159(7) Uani 1 1 d . U . . .
H4M1 H 0.106714 0.922974 0.046919 0.191 Uiso 1 1 calc R U . . .
H4M2 H 0.106927 0.898154 0.070876 0.191 Uiso 1 1 calc R U . . .
O1M O 0.1683(3) 0.6309(2) 0.0816(3) 0.121(4) Uani 1 1 d . U . . .
C1M C 0.0626(4) 0.5288(3) 0.0877(3) 0.084(4) Uani 1 1 d . U . . .
C2M C 0.0914(4) 0.5557(3) 0.0854(3) 0.083(4) Uani 1 1 d . U . . .
C3M C 0.1204(4) 0.5619(3) 0.1078(3) 0.087(4) Uani 1 1 d . U . . .
H3M H 0.123222 0.547647 0.123743 0.104 Uiso 1 1 calc R U . . .
C4M C 0.1440(4) 0.5874(3) 0.1072(4) 0.097(4) Uani 1 1 d . U . . .
H4M H 0.161651 0.592527 0.123382 0.117 Uiso 1 1 calc R U . . .
C5M C 0.1428(4) 0.6063(3) 0.0830(4) 0.090(4) Uani 1 1 d . U . . .
C6M C 0.1161(4) 0.6007(3) 0.0595(4) 0.092(4) Uani 1 1 d . U . . .
H6M H 0.115787 0.613469 0.042729 0.110 Uiso 1 1 calc R U . . .
C7M C 0.0890(4) 0.5746(3) 0.0618(4) 0.098(4) Uani 1 1 d . U . . .
H7M H 0.069267 0.570621 0.046640 0.118 Uiso 1 1 calc R U . . .
C8M C 0.1706(9) 0.6521(6) 0.0639(7) 0.112(8) Uani 0.528(12) 1 d D U P S 1
H8M1 H 0.144018 0.661315 0.059296 0.134 Uiso 0.528(12) 1 calc R U P S 1
H8M2 H 0.178637 0.642150 0.046223 0.134 Uiso 0.528(12) 1 calc R U P S 1
C9M C 0.1977(8) 0.6788(6) 0.0719(6) 0.106(7) Uani 0.528(12) 1 d D U P S 1
H9M1 H 0.196180 0.694386 0.055853 0.127 Uiso 0.528(12) 1 calc R U P S 1
H9M2 H 0.224731 0.669999 0.073902 0.127 Uiso 0.528(12) 1 calc R U P S 1
C10M C 0.1917(8) 0.6974(6) 0.0990(6) 0.101(7) Uani 0.528(12) 1 d D U P S 1
H200 H 0.189023 0.681767 0.114602 0.121 Uiso 0.528(12) 1 calc R U P S 1
H201 H 0.166624 0.709476 0.095929 0.121 Uiso 0.528(12) 1 calc R U P S 1
C11M C 0.2242(9) 0.7211(6) 0.1087(7) 0.111(8) Uani 0.528(12) 1 d D U P S 1
H210 H 0.223770 0.725679 0.129308 0.134 Uiso 0.528(12) 1 calc R U P S 1
H211 H 0.250038 0.711700 0.105546 0.134 Uiso 0.528(12) 1 calc R U P S 1
C12M C 0.2182(10) 0.7513(6) 0.0921(8) 0.111(7) Uani 0.528(12) 1 d D U P S 1
H220 H 0.238721 0.766850 0.099433 0.134 Uiso 0.528(12) 1 calc R U P S 1
H221 H 0.222401 0.746609 0.072014 0.134 Uiso 0.528(12) 1 calc R U P S 1
O2M O 0.1801(7) 0.7672(7) 0.0925(8) 0.112(7) Uani 0.528(12) 1 d . U P S 1
C8L C 0.2024(9) 0.6385(6) 0.0975(8) 0.110(8) Uani 0.472(12) 1 d D U P S 2
H8L1 H 0.218882 0.618865 0.099921 0.131 Uiso 0.472(12) 1 calc R U P S 2
H8L2 H 0.196221 0.645535 0.116673 0.131 Uiso 0.472(12) 1 calc R U P S 2
C9L C 0.2254(8) 0.6641(5) 0.0849(7) 0.106(8) Uani 0.472(12) 1 d D U P S 2
H9L1 H 0.232739 0.656343 0.066198 0.127 Uiso 0.472(12) 1 calc R U P S 2
H9L2 H 0.250053 0.667168 0.097404 0.127 Uiso 0.472(12) 1 calc R U P S 2
C10L C 0.2060(10) 0.6969(5) 0.0803(6) 0.096(7) Uani 0.472(12) 1 d D U P S 2
H304 H 0.221837 0.709806 0.067828 0.115 Uiso 0.472(12) 1 calc R U P S 2
H305 H 0.179830 0.693636 0.069793 0.115 Uiso 0.472(12) 1 calc R U P S 2
C11L C 0.2008(10) 0.7163(7) 0.1067(7) 0.096(7) Uani 0.472(12) 1 d D U P S 2
H215 H 0.226916 0.723073 0.115552 0.116 Uiso 0.472(12) 1 calc R U P S 2
H216 H 0.188651 0.702453 0.120659 0.116 Uiso 0.472(12) 1 calc R U P S 2
C12L C 0.1748(12) 0.7469(8) 0.1008(9) 0.112(8) Uani 0.472(12) 1 d . U P S 2
H217 H 0.149786 0.741537 0.089389 0.134 Uiso 0.472(12) 1 calc R U P S 2
H218 H 0.168969 0.757541 0.118763 0.134 Uiso 0.472(12) 1 calc R U P S 2
O2L O 0.1982(10) 0.7656(9) 0.0857(10) 0.124(8) Uani 0.472(12) 1 d . U P S 2
C13M C 0.1747(6) 0.7955(4) 0.0788(5) 0.121(5) Uani 1 1 d . U . . .
C14M C 0.1383(5) 0.8074(4) 0.0814(4) 0.112(5) Uani 1 1 d . U . . .
H14M H 0.120766 0.794813 0.091423 0.134 Uiso 1 1 calc R U . . .
C15M C 0.1254(6) 0.8369(4) 0.0703(4) 0.122(5) Uani 1 1 d . U . . .
H15M H 0.100365 0.845063 0.073842 0.146 Uiso 1 1 calc R U . . .
C16M C 0.1497(7) 0.8540(4) 0.0541(5) 0.128(5) Uani 1 1 d . U . . .
C17M C 0.1872(6) 0.8405(4) 0.0481(4) 0.125(5) Uani 1 1 d . U . . .
H17M H 0.203245 0.851143 0.035610 0.150 Uiso 1 1 calc R U . . .
C18M C 0.1991(6) 0.8117(4) 0.0610(4) 0.123(5) Uani 1 1 d . U . . .
H18M H 0.223941 0.802842 0.057873 0.148 Uiso 1 1 calc R U . . .
C19M C 0.1377(8) 0.8860(5) 0.0411(6) 0.147(7) Uani 1 1 d . U . . .
N1O N 0.3107(10) 0.4441(5) 0.0437(6) 0.301(14) Uani 1 1 d . U . . .
H1O3 H 0.321000 0.463313 0.041708 0.361 Uiso 1 1 calc R U . . .
H1O4 H 0.285865 0.440566 0.037917 0.361 Uiso 1 1 calc R U . . .
N2O N 0.3711(9) 0.4221(6) 0.0656(5) 0.285(13) Uani 1 1 d . U . . .
H2O1 H 0.381737 0.441257 0.063638 0.343 Uiso 1 1 calc R U . . .
H2O2 H 0.385396 0.406215 0.073405 0.343 Uiso 1 1 calc R U . . .
N3O N 0.3527(5) 0.0062(3) 0.0415(5) 0.236(12) Uani 1 1 d . U . . .
H3O1 H 0.368589 -0.010298 0.040423 0.283 Uiso 1 1 calc R U . . .
H3O2 H 0.328739 0.005517 0.032811 0.283 Uiso 1 1 calc R U . . .
N4O N 0.4008(4) 0.0309(3) 0.0683(3) 0.137(6) Uani 1 1 d . U . . .
H4O1 H 0.415465 0.013706 0.066552 0.164 Uiso 1 1 calc R U . . .
H4O2 H 0.410245 0.047543 0.078361 0.164 Uiso 1 1 calc R U . . .
O1O O 0.2649(4) 0.2978(3) 0.0639(3) 0.139(4) Uani 1 1 d . U . . .
O2O O 0.2684(3) 0.1405(2) 0.0478(3) 0.129(4) Uani 1 1 d . U . . .
C1O C 0.3353(12) 0.4175(9) 0.0571(8) 0.239(12) Uani 1 1 d . U . . .
C2O C 0.3163(10) 0.3849(7) 0.0590(8) 0.217(10) Uani 1 1 d . U . . .
C3O C 0.3326(9) 0.3645(6) 0.0813(5) 0.205(9) Uani 1 1 d . U . . .
H3O H 0.355050 0.370588 0.093618 0.246 Uiso 1 1 calc R U . . .
C4O C 0.3133(7) 0.3342(6) 0.0841(6) 0.174(8) Uani 1 1 d . U . . .
H4O H 0.319713 0.319852 0.099611 0.208 Uiso 1 1 calc R U . . .
C5O C 0.2839(7) 0.3275(5) 0.0620(6) 0.144(6) Uani 1 1 d . U . . .
C6O C 0.2702(7) 0.3468(5) 0.0406(5) 0.146(7) Uani 1 1 d . U . . .
H6O H 0.250592 0.339600 0.026355 0.175 Uiso 1 1 calc R U . . .
C7O C 0.2853(8) 0.3771(4) 0.0401(6) 0.172(8) Uani 1 1 d . U . . .
H7O H 0.274385 0.392587 0.026766 0.207 Uiso 1 1 calc R U . . .
C8O C 0.2768(6) 0.2742(4) 0.0850(5) 0.140(6) Uani 1 1 d . U . . .
H8O1 H 0.270762 0.281813 0.104032 0.169 Uiso 1 1 calc R U . . .
H8O2 H 0.305559 0.270725 0.085553 0.169 Uiso 1 1 calc R U . . .
C9O C 0.2555(6) 0.2426(4) 0.0779(5) 0.138(6) Uani 1 1 d . U . . .
H9O1 H 0.226767 0.245953 0.076877 0.165 Uiso 1 1 calc R U . . .
H9O2 H 0.262942 0.226333 0.092857 0.165 Uiso 1 1 calc R U . . .
C10O C 0.2677(5) 0.2309(4) 0.0485(4) 0.115(5) Uani 1 1 d . U . . .
H10I H 0.256827 0.245926 0.033385 0.139 Uiso 1 1 calc R U . . .
H10J H 0.296662 0.231428 0.048837 0.139 Uiso 1 1 calc R U . . .
C11O C 0.2534(5) 0.1970(3) 0.0410(4) 0.119(5) Uani 1 1 d . U . . .
H11K H 0.248667 0.194608 0.019993 0.143 Uiso 1 1 calc R U . . .
H11L H 0.228332 0.192806 0.049392 0.143 Uiso 1 1 calc R U . . .
C12O C 0.2846(5) 0.1726(3) 0.0529(4) 0.110(5) Uani 1 1 d . U . . .
H12K H 0.308882 0.175196 0.043070 0.132 Uiso 1 1 calc R U . . .
H12L H 0.291217 0.176192 0.073579 0.132 Uiso 1 1 calc R U . . .
C13O C 0.2934(5) 0.1151(4) 0.0500(5) 0.124(6) Uani 1 1 d . U . . .
C14O C 0.3327(5) 0.1176(4) 0.0588(4) 0.109(5) Uani 1 1 d . U . . .
H14O H 0.343719 0.138150 0.063567 0.130 Uiso 1 1 calc R U . . .
C15O C 0.3567(5) 0.0901(3) 0.0609(4) 0.114(5) Uani 1 1 d . U . . .
H15O H 0.384026 0.091979 0.066427 0.136 Uiso 1 1 calc R U . . .
C16O C 0.3403(5) 0.0609(3) 0.0549(4) 0.109(5) Uani 1 1 d . U . . .
C17O C 0.3004(5) 0.0583(4) 0.0480(5) 0.149(7) Uani 1 1 d . U . . .
H17O H 0.288618 0.037744 0.044295 0.179 Uiso 1 1 calc R U . . .
C18O C 0.2780(5) 0.0857(4) 0.0466(5) 0.152(7) Uani 1 1 d . U . . .
H18O H 0.250340 0.083643 0.042965 0.182 Uiso 1 1 calc R U . . .
C19O C 0.3644(5) 0.0317(4) 0.0559(5) 0.133(7) Uani 1 1 d . U . . .
O42W O 0.2296(11) 0.5032(8) -0.0062(9) 0.089(11) Uiso 0.25 1 d . . P T 1
O2WA O 0.3413(8) 0.8238(5) 0.1622(6) 0.133(9) Uani 0.540(6) 1 d . . P U 1
N1Z N 0.1627(8) 0.5741(5) -0.0038(5) 0.121(9) Uani 0.540(6) 1 d D U P U 1
H1Z1 H 0.142966 0.571077 -0.016932 0.145 Uiso 0.540(6) 1 calc R U P U 1
H1Z2 H 0.178242 0.590876 -0.004838 0.145 Uiso 0.540(6) 1 calc R U P U 1
N2Z N 0.1464(5) 0.5286(4) 0.0192(4) 0.079(6) Uani 0.540(6) 1 d D U P U 1
H2Z1 H 0.126700 0.525795 0.005955 0.095 Uiso 0.540(6) 1 calc R U P U 1
H2Z2 H 0.150331 0.514635 0.033285 0.095 Uiso 0.540(6) 1 calc R U P U 1
N3Z N 0.3130(17) 0.7998(5) 0.1056(6) 0.099(10) Uani 0.540(6) 1 d D U P U 1
H3Z1 H 0.312197 0.813845 0.091492 0.119 Uiso 0.540(6) 1 calc R U P U 1
H3Z2 H 0.315054 0.806642 0.123426 0.119 Uiso 0.540(6) 1 calc R U P U 1
N4Z N 0.3083(8) 0.7605(6) 0.0734(5) 0.118(8) Uani 0.540(6) 1 d D U P U 1
H4Z1 H 0.307588 0.775480 0.060081 0.141 Uiso 0.540(6) 1 calc R U P U 1
H4Z2 H 0.307023 0.740000 0.068617 0.141 Uiso 0.540(6) 1 calc R U P U 1
O1Z O 0.2885(8) 0.5814(6) 0.1043(5) 0.161(8) Uani 0.540(6) 1 d D U P U 1
O2Z O 0.3175(7) 0.6777(4) 0.1867(4) 0.137(6) Uani 0.540(6) 1 d D U P U 1
C1Z C 0.1691(7) 0.5529(6) 0.0179(6) 0.110(8) Uani 0.540(6) 1 d D U P U 1
C2Z C 0.1997(7) 0.5613(5) 0.0408(5) 0.103(6) Uani 0.540(6) 1 d D U P U 1
C3Z C 0.2039(9) 0.5438(6) 0.0655(5) 0.123(8) Uani 0.540(6) 1 d D U P U 1
H3Z H 0.187249 0.525652 0.067254 0.148 Uiso 0.540(6) 1 calc R U P U 1
C4Z C 0.2317(9) 0.5512(8) 0.0884(6) 0.132(8) Uani 0.540(6) 1 d D U P U 1
H4Z H 0.230418 0.542431 0.106971 0.158 Uiso 0.540(6) 1 calc R U P U 1
C5Z C 0.2610(8) 0.5722(7) 0.0821(6) 0.130(7) Uani 0.540(6) 1 d D U P U 1
C6Z C 0.2561(9) 0.5910(7) 0.0581(6) 0.125(7) Uani 0.540(6) 1 d D U P U 1
H6Z H 0.271044 0.610145 0.056852 0.150 Uiso 0.540(6) 1 calc R U P U 1
C7Z C 0.2301(8) 0.5821(7) 0.0364(6) 0.107(7) Uani 0.540(6) 1 d D U P U 1
H7Z H 0.232659 0.590308 0.017762 0.128 Uiso 0.540(6) 1 calc R U P U 1
C8Z C 0.3153(12) 0.5647(8) 0.1228(7) 0.198(9) Uani 0.540(6) 1 d D U P U 1
H8Z1 H 0.335369 0.553940 0.112262 0.238 Uiso 0.540(6) 1 calc R U P U 1
H8Z2 H 0.301804 0.548144 0.133616 0.238 Uiso 0.540(6) 1 calc R U P U 1
C9Z C 0.3336(10) 0.5902(9) 0.1426(7) 0.193(10) Uani 0.540(6) 1 d D U P U 1
H9Z1 H 0.331134 0.611396 0.132943 0.232 Uiso 0.540(6) 1 calc R U P U 1
H9Z2 H 0.361972 0.585459 0.146730 0.232 Uiso 0.540(6) 1 calc R U P U 1
C10Z C 0.3147(12) 0.5922(7) 0.1710(7) 0.188(9) Uani 0.540(6) 1 d D U P U 1
H10K H 0.295508 0.574316 0.171605 0.226 Uiso 0.540(6) 1 calc R U P U 1
H10L H 0.335353 0.588764 0.186910 0.226 Uiso 0.540(6) 1 calc R U P U 1
C11Z C 0.2941(9) 0.6232(7) 0.1761(9) 0.174(9) Uani 0.540(6) 1 d D U P U 1
H11M H 0.275764 0.620842 0.191050 0.209 Uiso 0.540(6) 1 calc R U P U 1
H11N H 0.279454 0.631282 0.158311 0.209 Uiso 0.540(6) 1 calc R U P U 1
C12Z C 0.3278(9) 0.6452(5) 0.1857(8) 0.147(9) Uani 0.540(6) 1 d D U P U 1
H12M H 0.338879 0.638333 0.204974 0.176 Uiso 0.540(6) 1 calc R U P U 1
H12N H 0.348554 0.642600 0.172555 0.176 Uiso 0.540(6) 1 calc R U P U 1
C13Z C 0.3155(11) 0.6979(5) 0.1642(5) 0.120(7) Uani 0.540(6) 1 d D U P U 1
C14Z C 0.3073(9) 0.7294(5) 0.1707(5) 0.113(7) Uani 0.540(6) 1 d D U P U 1
H14Z H 0.304919 0.735447 0.189975 0.135 Uiso 0.540(6) 1 calc R U P U 1
C15Z C 0.3025(8) 0.7526(5) 0.1492(5) 0.102(6) Uani 0.540(6) 1 d D U P U 1
H15Z H 0.291757 0.773196 0.152758 0.122 Uiso 0.540(6) 1 calc R U P U 1
C16Z C 0.3139(10) 0.7449(5) 0.1222(5) 0.102(6) Uani 0.540(6) 1 d D U P U 1
C17Z C 0.3231(10) 0.7132(5) 0.1175(5) 0.110(6) Uani 0.540(6) 1 d D U P U 1
H17Z H 0.328774 0.707410 0.098736 0.132 Uiso 0.540(6) 1 calc R U P U 1
C18Z C 0.3246(12) 0.6892(6) 0.1378(6) 0.118(7) Uani 0.540(6) 1 d D U P U 1
H18Z H 0.331734 0.667671 0.133502 0.142 Uiso 0.540(6) 1 calc R U P U 1
C19Z C 0.3113(9) 0.7687(5) 0.1001(5) 0.097(6) Uani 0.540(6) 1 d D U P U 1
N1K N 0.1909(8) 0.5776(7) 0.0104(7) 0.122(10) Uani 0.460(6) 1 d D U P U 2
H1K1 H 0.179874 0.585760 -0.005722 0.146 Uiso 0.460(6) 1 calc R U P U 2
H1K2 H 0.181006 0.560198 0.017668 0.146 Uiso 0.460(6) 1 calc R U P U 2
N2K N 0.2364(7) 0.6170(4) 0.0127(5) 0.099(8) Uani 0.460(6) 1 d D U P U 2
H2K1 H 0.224874 0.624682 -0.003452 0.119 Uiso 0.460(6) 1 calc R U P U 2
H2K2 H 0.257280 0.626706 0.021045 0.119 Uiso 0.460(6) 1 calc R U P U 2
N3K N 0.3408(9) 0.8067(7) 0.1462(7) 0.114(10) Uani 0.460(6) 1 d D U P U 2
H3K1 H 0.339452 0.827209 0.141335 0.136 Uiso 0.460(6) 1 calc R U P U 2
H3K2 H 0.348672 0.801170 0.163876 0.136 Uiso 0.460(6) 1 calc R U P U 2
N4K N 0.320(2) 0.7938(9) 0.1012(7) 0.132(15) Uani 0.460(6) 1 d D U P U 2
H4K1 H 0.318523 0.814563 0.097037 0.159 Uiso 0.460(6) 1 calc R U P U 2
H4K2 H 0.312734 0.779483 0.087811 0.159 Uiso 0.460(6) 1 calc R U P U 2
O1K O 0.2956(8) 0.5358(6) 0.1233(5) 0.159(9) Uani 0.460(6) 1 d D U P U 2
O2K O 0.3395(8) 0.6558(5) 0.1586(6) 0.148(7) Uani 0.460(6) 1 d D U P U 2
C1K C 0.2229(9) 0.5918(7) 0.0238(7) 0.107(8) Uani 0.460(6) 1 d D U P U 2
C2K C 0.2429(7) 0.5766(6) 0.0491(6) 0.095(6) Uani 0.460(6) 1 d D U P U 2
C3K C 0.2220(8) 0.5579(7) 0.0666(6) 0.108(6) Uani 0.460(6) 1 d D U P U 2
H3K H 0.194374 0.556004 0.062807 0.130 Uiso 0.460(6) 1 calc R U P U 2
C4K C 0.2412(8) 0.5417(8) 0.0901(7) 0.117(8) Uani 0.460(6) 1 d D U P U 2
H4K H 0.227576 0.526948 0.101148 0.141 Uiso 0.460(6) 1 calc R U P U 2
C5K C 0.2808(8) 0.5479(8) 0.0967(6) 0.132(7) Uani 0.460(6) 1 d D U P U 2
C6K C 0.3017(8) 0.5668(9) 0.0802(7) 0.132(9) Uani 0.460(6) 1 d D U P U 2
H6K H 0.328571 0.571332 0.085465 0.158 Uiso 0.460(6) 1 calc R U P U 2
C7K C 0.2830(7) 0.5790(8) 0.0557(6) 0.113(7) Uani 0.460(6) 1 d D U P U 2
H7K H 0.298160 0.589679 0.042587 0.136 Uiso 0.460(6) 1 calc R U P U 2
C8K C 0.3320(10) 0.5424(9) 0.1384(9) 0.182(10) Uani 0.460(6) 1 d D U P U 2
H8K1 H 0.353096 0.541226 0.125292 0.219 Uiso 0.460(6) 1 calc R U P U 2
H8K2 H 0.337692 0.526319 0.153744 0.219 Uiso 0.460(6) 1 calc R U P U 2
C9K C 0.3308(12) 0.5750(9) 0.1507(11) 0.196(11) Uani 0.460(6) 1 d D U P U 2
H9K1 H 0.337364 0.590494 0.135867 0.236 Uiso 0.460(6) 1 calc R U P U 2
H9K2 H 0.351981 0.576304 0.166496 0.236 Uiso 0.460(6) 1 calc R U P U 2
C10K C 0.2929(14) 0.5866(8) 0.1623(10) 0.198(10) Uani 0.460(6) 1 d D U P U 2
H10M H 0.270903 0.573046 0.153988 0.237 Uiso 0.460(6) 1 calc R U P U 2
H10N H 0.295234 0.583310 0.183241 0.237 Uiso 0.460(6) 1 calc R U P U 2
C11K C 0.2827(10) 0.6216(9) 0.1562(11) 0.197(11) Uani 0.460(6) 1 d D U P U 2
H11O H 0.284762 0.626809 0.135846 0.236 Uiso 0.460(6) 1 calc R U P U 2
H11P H 0.255825 0.626523 0.161043 0.236 Uiso 0.460(6) 1 calc R U P U 2
C12K C 0.3129(14) 0.6399(9) 0.1753(8) 0.180(9) Uani 0.460(6) 1 d D U P U 2
H12O H 0.299610 0.655900 0.186669 0.215 Uiso 0.460(6) 1 calc R U P U 2
H12P H 0.327530 0.624732 0.188653 0.215 Uiso 0.460(6) 1 calc R U P U 2
C13K C 0.3315(16) 0.6866(6) 0.1502(6) 0.130(7) Uani 0.460(6) 1 d D U P U 2
C14K C 0.3281(13) 0.7096(6) 0.1711(6) 0.121(8) Uani 0.460(6) 1 d D U P U 2
H14K H 0.327471 0.703347 0.190525 0.146 Uiso 0.460(6) 1 calc R U P U 2
C15K C 0.3256(12) 0.7420(6) 0.1633(6) 0.118(7) Uani 0.460(6) 1 d D U P U 2
H15K H 0.321827 0.757897 0.177305 0.142 Uiso 0.460(6) 1 calc R U P U 2
C16K C 0.3287(13) 0.7512(5) 0.1350(7) 0.119(7) Uani 0.460(6) 1 d D U P U 2
C17K C 0.3271(8) 0.7267(6) 0.1151(6) 0.128(7) Uani 0.460(6) 1 d D U P U 2
H17K H 0.321538 0.732024 0.095511 0.153 Uiso 0.460(6) 1 calc R U P U 2
C18K C 0.3332(8) 0.6950(6) 0.1224(6) 0.131(8) Uani 0.460(6) 1 d D U P U 2
H18K H 0.338503 0.679378 0.108429 0.157 Uiso 0.460(6) 1 calc R U P U 2
C19K C 0.3310(11) 0.7844(6) 0.1271(7) 0.111(8) Uani 0.460(6) 1 d D U P U 2
O1WK O 0.1969(9) 0.5031(7) 0.0120(7) 0.153(11) Uiso 0.460(6) 1 d . . P U 2
O2WK O 0.2684(17) 0.5006(13) 0.0043(12) 0.16(2) Uiso 0.25 1 d . . P V 2
O1WA O 0.2926(10) 0.7531(8) 0.0540(8) 0.175(13) Uiso 0.5 1 d . . P W 2
S9 S 0.40836(17) 0.58902(12) 0.23050(15) 0.128(2) Uani 1 1 d . . . . .
S10 S 0.29036(16) 0.47513(10) 0.24109(15) 0.123(2) Uani 1 1 d . . . . .
S11 S 0.08122(13) 0.47875(8) 0.18140(11) 0.0969(15) Uani 1 1 d . . . . .
S12 S -0.02774(12) 0.60260(8) 0.08166(11) 0.0953(14) Uani 1 1 d . . . . .
S13 S -0.02372(15) 0.77246(11) 0.07301(13) 0.1161(17) Uani 1 1 d . . . . .
S14 S 0.1164(2) 0.90227(11) 0.13486(18) 0.150(3) Uani 1 1 d D . . . .
S15 S 0.30340(18) 0.89544(10) 0.21336(15) 0.130(2) Uani 1 1 d . . . . .
S16 S 0.41687(13) 0.77234(9) 0.21599(11) 0.1020(15) Uani 1 1 d . . . . .
O33 O 0.4303(4) 0.5702(3) 0.2524(4) 0.173(6) Uani 1 1 d . . . . .
O34 O 0.4313(4) 0.6120(3) 0.2183(3) 0.145(5) Uani 1 1 d D . . . .
O35 O 0.3871(4) 0.5688(3) 0.2101(4) 0.183(7) Uani 1 1 d . . . . .
O36 O 0.2955(3) 0.6594(2) 0.2949(3) 0.101(4) Uani 1 1 d . . . . .
H36 H 0.274967 0.648821 0.296817 0.152 Uiso 1 1 calc R U . . .
O37 O 0.3307(4) 0.4809(3) 0.2471(4) 0.175(7) Uani 1 1 d . . . . .
O38 O 0.2744(6) 0.4599(4) 0.2653(5) 0.244(11) Uani 1 1 d . . . . .
O39 O 0.2802(5) 0.4559(3) 0.2158(4) 0.214(10) Uani 1 1 d . . . . .
O40 O 0.2174(3) 0.6040(2) 0.2233(2) 0.102(4) Uani 1 1 d . . . . .
H40 H 0.218592 0.609989 0.206351 0.152 Uiso 1 1 calc R U . . .
O42 O 0.0936(3) 0.46045(19) 0.1573(2) 0.098(3) Uani 1 1 d . . . . .
O43 O 0.0381(3) 0.4817(2) 0.1807(2) 0.101(3) Uani 1 1 d . . . . .
O44 O 0.1509(3) 0.60924(19) 0.1819(3) 0.100(3) Uani 1 1 d . . . . .
H44 H 0.135338 0.623227 0.174504 0.150 Uiso 1 1 calc R U . . .
O45 O -0.0090(3) 0.5913(2) 0.0568(2) 0.094(3) Uani 1 1 d . . . . .
O46 O -0.0451(3) 0.5768(2) 0.0964(2) 0.105(4) Uani 1 1 d . . . . .
O47 O -0.0538(3) 0.6288(2) 0.0746(2) 0.106(4) Uani 1 1 d . . . . .
O48 O 0.1036(3) 0.65739(19) 0.1567(2) 0.104(4) Uani 1 1 d . . . . .
H48 H 0.106285 0.677116 0.153213 0.156 Uiso 1 1 calc R U . . .
O49 O -0.0410(5) 0.7448(3) 0.0571(4) 0.215(9) Uani 1 1 d . . . . .
O50 O -0.0093(4) 0.7957(3) 0.0554(4) 0.182(7) Uani 1 1 d . . . . .
O51 O -0.0521(5) 0.7844(4) 0.0903(3) 0.202(8) Uani 1 1 d . . . . .
O52 O 0.1106(3) 0.72217(18) 0.1474(2) 0.094(3) Uani 1 1 d . . . . .
H52 H 0.117920 0.734866 0.160812 0.142 Uiso 1 1 calc R U . . .
O53 O 0.1524(6) 0.9161(4) 0.1243(6) 0.181(11) Uani 0.7 1 d D . P X 1
O54 O 0.1108(14) 0.9151(10) 0.1631(6) 0.182(19) Uani 0.7 1 d D . P X 1
O55 O 0.0795(8) 0.9019(4) 0.1173(7) 0.221(19) Uani 0.7 1 d D . P X 1
O22W O -0.0248(7) 0.9083(5) 0.3293(5) 0.128(8) Uiso 0.5 1 d . . P Y 1
O55A O 0.0740(7) 0.898(3) 0.134(3) 0.31(6) Uiso 0.3 1 d D . P X 2
O53A O 0.124(2) 0.9162(17) 0.1073(9) 0.20(3) Uiso 0.3 1 d D . P X 2
O54A O 0.1161(18) 0.9161(15) 0.1634(6) 0.070(14) Uiso 0.3 1 d D . P X 2
O56 O 0.1585(3) 0.7688(2) 0.1681(3) 0.109(4) Uani 1 1 d . . . . .
H56 H 0.181061 0.768043 0.176795 0.163 Uiso 1 1 calc R U . . .
O57 O 0.2817(4) 0.9166(2) 0.1937(3) 0.170(7) Uani 1 1 d . . . . .
O58 O 0.3040(4) 0.9052(3) 0.2432(3) 0.149(5) Uani 1 1 d . . . . .
O59 O 0.3433(4) 0.8906(3) 0.2042(3) 0.148(5) Uani 1 1 d . . . . .
O60 O 0.2305(3) 0.7678(2) 0.1956(2) 0.114(4) Uani 1 1 d . . . . .
H60 H 0.233333 0.755395 0.209816 0.170 Uiso 1 1 calc R U . . .
O61 O 0.3986(3) 0.7894(3) 0.1919(3) 0.131(4) Uani 1 1 d . . . . .
O62 O 0.4398(3) 0.7941(2) 0.2356(3) 0.112(4) Uani 1 1 d . . . . .
O63 O 0.4403(3) 0.7452(2) 0.2083(3) 0.116(4) Uani 1 1 d . . . . .
O64 O 0.2927(3) 0.7244(2) 0.2842(3) 0.097(3) Uani 1 1 d . . . . .
H64 H 0.294351 0.704423 0.287219 0.146 Uiso 1 1 calc R U . . .
C57 C 0.3555(5) 0.6565(3) 0.2753(4) 0.093(5) Uani 1 1 d . . . . .
C58 C 0.3825(4) 0.6395(3) 0.2607(4) 0.091(5) Uani 1 1 d . . . . .
H58 H 0.407611 0.648674 0.258805 0.109 Uiso 1 1 calc R U . . .
C59 C 0.3739(5) 0.6097(3) 0.2489(4) 0.097(5) Uani 1 1 d . . . . .
C60 C 0.3374(6) 0.5966(3) 0.2519(4) 0.114(7) Uani 1 1 d . . . . .
H401 H 0.330983 0.576744 0.242616 0.137 Uiso 1 1 calc R U . . .
C61 C 0.3088(5) 0.6108(3) 0.2680(4) 0.099(6) Uani 1 1 d . . . . .
C62 C 0.3192(5) 0.6421(3) 0.2803(4) 0.094(5) Uani 1 1 d . . . . .
C63 C 0.2704(4) 0.5952(3) 0.2727(4) 0.101(6) Uani 1 1 d . . . . .
H63A H 0.249489 0.611771 0.271162 0.121 Uiso 1 1 calc R U . . .
H63B H 0.272049 0.586221 0.292301 0.121 Uiso 1 1 calc R U . . .
C64 C 0.2593(5) 0.5680(3) 0.2512(4) 0.106(6) Uani 1 1 d . . . . .
C65 C 0.2744(5) 0.5381(3) 0.2565(4) 0.110(6) Uani 1 1 d . . . . .
H65 H 0.289738 0.533580 0.273890 0.132 Uiso 1 1 calc R U . . .
C66 C 0.2668(4) 0.5136(3) 0.2356(4) 0.107(6) Uani 1 1 d . . . . .
C67 C 0.2424(5) 0.5192(3) 0.2116(4) 0.108(6) Uani 1 1 d . . . . .
H67 H 0.236417 0.502564 0.198038 0.130 Uiso 1 1 calc R U . . .
C68 C 0.2267(4) 0.5494(3) 0.2075(4) 0.099(6) Uani 1 1 d . . . . .
C69 C 0.2340(4) 0.5743(3) 0.2271(4) 0.094(5) Uani 1 1 d . . . . .
C70 C 0.2006(5) 0.5556(3) 0.1789(4) 0.105(6) Uani 1 1 d . . . . .
H70A H 0.206179 0.577719 0.172336 0.126 Uiso 1 1 calc R U . . .
H70B H 0.208863 0.540421 0.164386 0.126 Uiso 1 1 calc R U . . .
C71 C 0.1560(4) 0.5524(3) 0.1797(4) 0.090(5) Uani 1 1 d . . . . .
C72 C 0.1405(4) 0.5222(3) 0.1803(3) 0.085(5) Uani 1 1 d . . . . .
H72 H 0.157415 0.503987 0.180841 0.102 Uiso 1 1 calc R U . . .
C73 C 0.0998(4) 0.5178(3) 0.1802(3) 0.084(5) Uani 1 1 d . . . . .
C74 C 0.0764(5) 0.5454(3) 0.1794(3) 0.098(5) Uani 1 1 d . . . . .
H74 H 0.048825 0.542793 0.179265 0.117 Uiso 1 1 calc R U . . .
C75 C 0.0912(5) 0.5761(3) 0.1788(3) 0.095(5) Uani 1 1 d . . . . .
C77 C 0.0644(5) 0.6051(3) 0.1786(3) 0.097(5) Uani 1 1 d . . . . .
H77A H 0.040212 0.598770 0.187320 0.117 Uiso 1 1 calc R U . . .
H77B H 0.077555 0.622056 0.190911 0.117 Uiso 1 1 calc R U . . .
C76 C 0.1332(5) 0.5793(3) 0.1798(3) 0.100(6) Uani 1 1 d . . . . .
C78 C 0.0529(4) 0.6192(3) 0.1500(4) 0.091(5) Uani 1 1 d . . . . .
C79 C 0.0218(4) 0.6056(3) 0.1320(3) 0.090(5) Uani 1 1 d . . . . .
H79 H 0.008617 0.586998 0.138261 0.108 Uiso 1 1 calc R U . . .
C80 C 0.0102(4) 0.6186(3) 0.1058(3) 0.084(5) Uani 1 1 d . . . . .
C81 C 0.0333(5) 0.6431(3) 0.0956(4) 0.091(5) Uani 1 1 d . . . . .
H81 H 0.027421 0.650268 0.076418 0.109 Uiso 1 1 calc R U . . .
C82 C 0.0636(5) 0.6573(3) 0.1115(4) 0.091(5) Uani 1 1 d . . . . .
C83 C 0.0746(5) 0.6448(3) 0.1379(4) 0.095(5) Uani 1 1 d . . . . .
C84 C 0.0842(4) 0.6852(3) 0.1004(3) 0.092(5) Uani 1 1 d . . . . .
H84A H 0.083714 0.683167 0.079389 0.110 Uiso 1 1 calc R U . . .
H84B H 0.111987 0.684779 0.108433 0.110 Uiso 1 1 calc R U . . .
C85 C 0.0663(5) 0.7174(3) 0.1075(4) 0.093(5) Uani 1 1 d . . . . .
C86 C 0.0338(5) 0.7285(3) 0.0906(4) 0.100(5) Uani 1 1 d . . . . .
H86 H 0.022835 0.715654 0.075113 0.120 Uiso 1 1 calc R U . . .
C87 C 0.0164(4) 0.7587(4) 0.0961(4) 0.092(5) Uani 1 1 d . . . . .
C88 C 0.0317(5) 0.7758(3) 0.1192(4) 0.096(5) Uani 1 1 d . . . . .
H88 H 0.020221 0.795862 0.123709 0.115 Uiso 1 1 calc R U . . .
C89 C 0.0636(5) 0.7643(3) 0.1362(4) 0.088(5) Uani 1 1 d . . . . .
C90 C 0.0803(4) 0.7361(3) 0.1302(4) 0.090(5) Uani 1 1 d . . . . .
C91 C 0.0777(4) 0.7846(3) 0.1635(3) 0.099(5) Uani 1 1 d . . . . .
H91A H 0.055489 0.797256 0.169732 0.119 Uiso 1 1 calc R U . . .
H91B H 0.087181 0.769882 0.179317 0.119 Uiso 1 1 calc R U . . .
C92 C 0.1118(6) 0.8080(3) 0.1566(4) 0.107(6) Uani 1 1 d . . . . .
C93 C 0.1000(6) 0.8398(4) 0.1491(4) 0.128(7) Uani 1 1 d . . . . .
H93 H 0.073105 0.846037 0.147704 0.154 Uiso 1 1 calc R U . . .
C94 C 0.1686(7) 0.8512(4) 0.1428(4) 0.122(7) Uani 1 1 d . . . . .
H94 H 0.187905 0.865389 0.136585 0.147 Uiso 1 1 calc R U . . .
C95 C 0.1295(8) 0.8617(4) 0.1436(4) 0.122(7) Uani 1 1 d . . . . .
C96 C 0.1789(6) 0.8197(3) 0.1513(4) 0.102(6) Uani 1 1 d . . . . .
C97 C 0.1511(6) 0.7989(3) 0.1583(4) 0.111(6) Uani 1 1 d . . . . .
C98 C 0.2217(5) 0.8100(3) 0.1519(4) 0.109(6) Uani 1 1 d . . . . .
H98A H 0.233778 0.821308 0.136276 0.131 Uiso 1 1 calc R U . . .
H98B H 0.223474 0.786529 0.148467 0.131 Uiso 1 1 calc R U . . .
C99 C 0.2447(5) 0.8185(4) 0.1809(5) 0.111(6) Uani 1 1 d . . . . .
C100 C 0.2600(5) 0.8495(3) 0.1840(4) 0.107(6) Uani 1 1 d . . . . .
H100 H 0.256617 0.864974 0.169049 0.128 Uiso 1 1 calc R U . . .
C101 C 0.2808(4) 0.8567(4) 0.2105(5) 0.105(6) Uani 1 1 d . . . . .
C102 C 0.2838(4) 0.8351(3) 0.2311(4) 0.107(6) Uani 1 1 d . . . . .
H102 H 0.297208 0.840881 0.249002 0.128 Uiso 1 1 calc R U . . .
C103 C 0.2686(4) 0.8050(3) 0.2280(4) 0.097(6) Uani 1 1 d . . . . .
C104 C 0.2484(4) 0.7967(3) 0.2024(4) 0.097(5) Uani 1 1 d . . . . .
C105 C 0.2773(4) 0.7829(3) 0.2514(3) 0.104(5) Uani 1 1 d . . . . .
H300 H 0.254639 0.768023 0.251691 0.125 Uiso 1 1 calc R U . . .
H301 H 0.278420 0.795639 0.269329 0.125 Uiso 1 1 calc R U . . .
C106 C 0.3145(5) 0.7623(3) 0.2526(4) 0.090(5) Uani 1 1 d . . . . .
C107 C 0.3442(5) 0.7728(3) 0.2356(4) 0.106(6) Uani 1 1 d . . . . .
H107 H 0.339927 0.791308 0.223715 0.127 Uiso 1 1 calc R U . . .
C108 C 0.3796(5) 0.7561(3) 0.2363(4) 0.098(5) Uani 1 1 d . . . . .
C109 C 0.3860(4) 0.7285(3) 0.2523(4) 0.088(5) Uani 1 1 d . . . . .
H109 H 0.409664 0.716678 0.251617 0.105 Uiso 1 1 calc R U . . .
C110 C 0.3574(5) 0.7180(3) 0.2697(3) 0.086(5) Uani 1 1 d . . . . .
C111 C 0.3223(5) 0.7339(3) 0.2683(4) 0.094(5) Uani 1 1 d . . . . .
C112 C 0.3670(5) 0.6891(3) 0.2885(3) 0.098(5) Uani 1 1 d . . . . .
H302 H 0.353657 0.691697 0.306193 0.118 Uiso 1 1 calc R U . . .
H303 H 0.395652 0.689033 0.294108 0.118 Uiso 1 1 calc R U . . .
S1 S 0.27885(15) 0.33107(12) 0.17881(13) 0.1170(17) Uani 1 1 d . . . . .
S3 S 0.1340(9) 0.0384(5) 0.0960(6) 0.109(7) Uani 0.278(16) 1 d . U P Z 1
O9 O 0.1724(14) 0.0433(11) 0.1152(12) 0.114(12) Uani 0.278(16) 1 d . U P Z 1
O10 O 0.151(2) 0.0335(19) 0.060(2) 0.128(16) Uani 0.278(16) 1 d . U P Z 1
O11 O 0.1046(10) 0.0204(8) 0.1030(8) 0.085(11) Uiso 0.278(16) 1 d . U P Z 1
S3A S 0.1531(5) 0.0410(2) 0.0829(4) 0.142(5) Uani 0.722(16) 1 d . U P Z 2
O9A O 0.1464(10) 0.0246(5) 0.1076(5) 0.172(9) Uani 0.722(16) 1 d . U P Z 2
O10A O 0.1943(7) 0.0446(4) 0.0821(7) 0.201(10) Uani 0.722(16) 1 d . U P Z 2
O11A O 0.1340(9) 0.0251(6) 0.0602(8) 0.134(9) Uani 0.722(16) 1 d . U P Z 2
O5W O -0.2739(5) 0.5745(3) 0.1445(4) 0.135(8) Uani 0.722(16) 1 d . . P Z 2
O49W O 0.0654(16) -0.0280(13) 0.0803(13) 0.16(2) Uiso 0.25 1 d . . P A 2
S4 S -0.0542(2) 0.04506(14) 0.01693(19) 0.149(3) Uani 1 1 d . . . . .
S5 S -0.1690(2) 0.17070(15) 0.04149(16) 0.146(2) Uani 1 1 d D . . . .
S6 S -0.16672(15) 0.35208(10) 0.03986(14) 0.1159(18) Uani 1 1 d . . . . .
S7 S -0.04743(12) 0.46568(8) 0.02913(11) 0.0911(14) Uani 1 1 d . . . . .
S8 S 0.16568(13) 0.46808(8) 0.08957(11) 0.0966(15) Uani 1 1 d . . . . .
O1 O 0.2610(4) 0.3486(2) 0.2016(3) 0.123(4) Uani 1 1 d . . . . .
O2 O 0.3017(4) 0.3521(4) 0.1641(3) 0.181(7) Uani 1 1 d . . . . .
O3 O 0.3001(3) 0.3024(3) 0.1888(3) 0.146(5) Uani 1 1 d . . . . .
O4 O 0.1477(3) 0.28614(19) 0.0970(2) 0.095(3) Uani 1 1 d . . . . .
H4 H 0.137737 0.269218 0.102986 0.143 Uiso 1 1 calc R U . . .
S2 S 0.27753(15) 0.15651(11) 0.15492(15) 0.1141(18) Uani 1 1 d . U . . .
O5 O 0.2960(7) 0.1811(5) 0.1733(6) 0.139(10) Uani 0.60(3) 1 d . U P B 1
O6 O 0.2975(8) 0.1418(7) 0.1352(6) 0.136(10) Uani 0.60(3) 1 d . U P B 1
O7 O 0.2586(7) 0.1346(6) 0.1740(7) 0.127(9) Uani 0.60(3) 1 d . U P B 1
O5A O 0.3144(9) 0.1735(7) 0.1469(9) 0.118(11) Uani 0.40(3) 1 d . U P B 2
O6A O 0.2783(12) 0.1241(7) 0.1409(10) 0.125(11) Uani 0.40(3) 1 d . U P B 2
O7A O 0.2726(11) 0.1526(9) 0.1843(10) 0.119(10) Uani 0.40(3) 1 d . U P B 2
O8 O 0.1371(3) 0.22009(18) 0.0962(2) 0.100(3) Uani 1 1 d . . . . .
H8 H 0.129208 0.210179 0.081172 0.150 Uiso 1 1 calc R U . . .
O12 O 0.0875(3) 0.1735(2) 0.0738(2) 0.120(4) Uani 1 1 d . . . . .
H12 H 0.063270 0.174785 0.075229 0.180 Uiso 1 1 calc R U . . .
O13 O -0.0265(7) 0.0221(4) 0.0246(6) 0.272(13) Uani 1 1 d . . . . .
O14 O -0.0659(7) 0.0446(4) -0.0126(4) 0.244(11) Uani 1 1 d . . . . .
O15 O -0.0860(7) 0.0434(5) 0.0324(5) 0.278(15) Uani 1 1 d . . . . .
O16 O 0.0141(3) 0.17282(19) 0.0470(2) 0.112(4) Uani 1 1 d . . . . .
H16 H 0.006671 0.187370 0.035319 0.168 Uiso 1 1 calc R U . . .
O17 O -0.1470(7) 0.1582(6) 0.0682(4) 0.165(12) Uani 0.7 1 d D . P C 1
O18 O -0.1833(6) 0.1427(4) 0.0238(5) 0.133(9) Uani 0.7 1 d D . P C 1
O19 O -0.1972(5) 0.1963(4) 0.0476(5) 0.115(7) Uani 0.7 1 d D . P C 1
O17A O -0.1492(12) 0.1551(10) 0.0528(10) 0.078(11) Uiso 0.3 1 d . . P C 2
O18A O -0.1974(10) 0.1522(9) 0.0218(9) 0.081(14) Uiso 0.3 1 d D . P C 2
O19A O -0.192(5) 0.199(3) 0.051(5) 0.54(12) Uiso 0.3 1 d D . P C 2
O20 O -0.0600(3) 0.2258(2) -0.0351(3) 0.099(3) Uani 1 1 d . . . . .
H20 H -0.042928 0.212137 -0.038620 0.149 Uiso 1 1 calc R U . . .
O21 O -0.1980(6) 0.3667(5) 0.0158(5) 0.122(8) Uani 0.540(6) 1 d . . P U 1
O22 O -0.1489(7) 0.3760(7) 0.0517(10) 0.19(2) Uani 0.540(6) 1 d . . P U 1
O23 O -0.1869(6) 0.3260(4) 0.0503(5) 0.105(7) Uani 0.540(6) 1 d . . P U 1
O21A O -0.2050(6) 0.3411(6) 0.0351(6) 0.103(9) Uani 0.460(6) 1 d . . P U 2
O22A O -0.1610(11) 0.3901(7) 0.0382(10) 0.133(15) Uani 0.460(6) 1 d . . P U 2
O23A O -0.1496(7) 0.3457(6) 0.0728(6) 0.110(9) Uani 0.460(6) 1 d . . P U 2
O24 O -0.0512(3) 0.2911(2) -0.0283(3) 0.092(3) Uani 1 1 d . . . . .
H24 H -0.053780 0.271003 -0.029418 0.138 Uiso 1 1 calc R U . . .
O25 O -0.0894(3) 0.4593(2) 0.0280(2) 0.102(4) Uani 1 1 d . . . . .
O26 O -0.0359(3) 0.4772(2) 0.0017(3) 0.113(4) Uani 1 1 d . . . . .
O27 O -0.0348(3) 0.48629(18) 0.0525(2) 0.103(4) Uani 1 1 d . . . . .
O28 O 0.0287(3) 0.33859(18) 0.0471(2) 0.089(3) Uani 1 1 d . . . . .
H28 H 0.044570 0.338796 0.061850 0.134 Uiso 1 1 calc R U . . .
O29 O 0.1478(3) 0.4822(2) 0.0626(2) 0.107(4) Uani 1 1 d . . . . .
O30 O 0.1530(3) 0.48418(19) 0.1148(2) 0.099(3) Uani 1 1 d . . . . .
O31 O 0.2087(3) 0.4655(2) 0.0906(2) 0.104(4) Uani 1 1 d . . . . .
O32 O 0.1005(3) 0.33645(18) 0.0810(2) 0.094(3) Uani 1 1 d . . . . .
H32 H 0.117975 0.322191 0.080802 0.141 Uiso 1 1 calc R U . . .
C1 C 0.1972(4) 0.3245(3) 0.1103(3) 0.083(4) Uani 1 1 d . . . . .
C2 C 0.2275(4) 0.3360(3) 0.1305(4) 0.094(5) Uani 1 1 d . . . . .
H2 H 0.239104 0.356403 0.127610 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2402(4) 0.3183(4) 0.1537(4) 0.091(5) Uani 1 1 d . . . . .
C4 C 0.2204(4) 0.2903(4) 0.1600(3) 0.090(5) Uani 1 1 d . . . . .
H405 H 0.228595 0.278631 0.176899 0.109 Uiso 1 1 calc R U . . .
C5 C 0.1889(4) 0.2789(3) 0.1420(4) 0.089(5) Uani 1 1 d . . . . .
C6 C 0.1774(4) 0.2965(3) 0.1164(4) 0.082(5) Uani 1 1 d . . . . .
C7 C 0.1696(5) 0.2477(3) 0.1489(3) 0.102(6) Uani 1 1 d . . . . .
H7A H 0.141148 0.249142 0.142628 0.123 Uiso 1 1 calc R U . . .
H7B H 0.172326 0.244559 0.169862 0.123 Uiso 1 1 calc R U . . .
C8 C 0.1869(4) 0.2179(3) 0.1345(3) 0.087(4) Uani 1 1 d . . . . .
C9 C 0.2199(5) 0.2036(3) 0.1481(4) 0.104(6) Uani 1 1 d . . . . .
H9 H 0.232103 0.212891 0.165196 0.125 Uiso 1 1 calc R U . . .
C10 C 0.2358(5) 0.1756(3) 0.1372(4) 0.105(6) Uani 1 1 d . . . . .
C11 C 0.2187(5) 0.1633(3) 0.1115(4) 0.103(5) Uani 1 1 d . . . . .
H11 H 0.229703 0.144576 0.103747 0.123 Uiso 1 1 calc R U . . .
C12 C 0.1856(5) 0.1776(4) 0.0966(4) 0.106(6) Uani 1 1 d . . . . .
C13 C 0.1698(5) 0.2051(3) 0.1090(4) 0.091(5) Uani 1 1 d . . . . .
C14 C 0.1679(5) 0.1610(4) 0.0688(4) 0.123(7) Uani 1 1 d . . . . .
H14A H 0.154251 0.177182 0.056021 0.148 Uiso 1 1 calc R U . . .
H14B H 0.189250 0.151273 0.058771 0.148 Uiso 1 1 calc R U . . .
C15 C 0.1401(7) 0.1357(4) 0.0758(4) 0.115(6) Uani 1 1 d . . . . .
C16 C 0.1540(7) 0.1047(4) 0.0782(4) 0.133(8) Uani 1 1 d . . . . .
H406 H 0.180450 0.099947 0.075072 0.160 Uiso 1 1 calc R U . . .
C17 C 0.1281(8) 0.0796(5) 0.0855(5) 0.147(10) Uani 1 1 d . . . . .
C18 C 0.0911(8) 0.0847(4) 0.0853(5) 0.164(12) Uani 1 1 d . . . . .
H18 H 0.073964 0.066883 0.086702 0.196 Uiso 1 1 calc R U . . .
C19 C 0.0751(7) 0.1161(4) 0.0831(5) 0.142(9) Uani 1 1 d . . . . .
C20 C 0.1000(7) 0.1411(4) 0.0781(4) 0.118(6) Uani 1 1 d . . . . .
C21 C 0.0293(7) 0.1230(4) 0.0862(4) 0.164(11) Uani 1 1 d . . . . .
H21A H 0.019644 0.107918 0.100329 0.197 Uiso 1 1 calc R U . . .
H21B H 0.025997 0.145289 0.093120 0.197 Uiso 1 1 calc R U . . .
C22 C 0.0055(5) 0.1185(4) 0.0570(4) 0.103(6) Uani 1 1 d . . . . .
C23 C -0.0100(5) 0.0874(4) 0.0509(4) 0.107(6) Uani 1 1 d . . . . .
H23 H -0.004705 0.070044 0.063893 0.129 Uiso 1 1 calc R U . . .
C24 C -0.0331(5) 0.0832(3) 0.0253(4) 0.111(6) Uani 1 1 d . . . . .
C25 C -0.0390(5) 0.1079(4) 0.0058(4) 0.108(6) Uani 1 1 d . . . . .
H25 H -0.052594 0.103717 -0.012357 0.130 Uiso 1 1 calc R U . . .
C26 C -0.0253(5) 0.1389(4) 0.0124(4) 0.104(6) Uani 1 1 d . . . . .
C27 C -0.0016(5) 0.1438(4) 0.0377(5) 0.110(6) Uani 1 1 d . . . . .
C28 C -0.0344(5) 0.1662(3) -0.0081(3) 0.106(5) Uani 1 1 d . . . . .
H28A H -0.037997 0.157689 -0.027850 0.127 Uiso 1 1 calc R U . . .
H28B H -0.012128 0.181552 -0.006877 0.127 Uiso 1 1 calc R U . . .
C29 C -0.0722(5) 0.1840(3) -0.0011(4) 0.099(5) Uani 1 1 d . . . . .
C30 C -0.0994(6) 0.1722(4) 0.0161(4) 0.113(6) Uani 1 1 d . . . . .
H30 H -0.094275 0.151915 0.025176 0.136 Uiso 1 1 calc R U . . .
C31 C -0.1333(6) 0.1878(5) 0.0209(5) 0.120(7) Uani 1 1 d . . . . .
C32 C -0.1427(5) 0.2166(4) 0.0045(5) 0.117(7) Uani 1 1 d . . . . .
H407 H -0.167120 0.227210 0.005762 0.140 Uiso 1 1 calc R U . . .
C33 C -0.1171(5) 0.2281(3) -0.0121(4) 0.087(5) Uani 1 1 d . . . . .
C34 C -0.0833(5) 0.2132(4) -0.0156(4) 0.094(5) Uani 1 1 d . . . . .
C35 C -0.1277(5) 0.2603(3) -0.0290(4) 0.107(6) Uani 1 1 d . . . . .
H35A H -0.114081 0.260533 -0.046677 0.128 Uiso 1 1 calc R U . . .
H35B H -0.156328 0.260772 -0.034601 0.128 Uiso 1 1 calc R U . . .
C36 C -0.1163(5) 0.2899(3) -0.0117(4) 0.113(7) Uani 1 1 d . . . . .
C37 C -0.1436(5) 0.3057(3) 0.0053(4) 0.113(7) Uani 1 1 d . . . . .
H37 H -0.169086 0.296912 0.006157 0.136 Uiso 1 1 calc R U . . .
C38 C -0.1331(5) 0.3337(3) 0.0203(4) 0.098(5) Uani 1 1 d . . . . .
C39 C -0.0968(4) 0.3464(3) 0.0170(3) 0.093(5) Uani 1 1 d . . . . .
H39 H -0.090534 0.366503 0.025993 0.111 Uiso 1 1 calc R U . . .
C40 C -0.0678(4) 0.3321(3) 0.0016(4) 0.091(5) Uani 1 1 d . . . . .
C41 C -0.0789(5) 0.3033(3) -0.0134(4) 0.096(5) Uani 1 1 d . . . . .
C42 C -0.0292(4) 0.3471(3) -0.0012(3) 0.091(5) Uani 1 1 d . . . . .
H42A H -0.029513 0.356220 -0.020708 0.109 Uiso 1 1 calc R U . . .
H42B H -0.009098 0.329869 0.000474 0.109 Uiso 1 1 calc R U . . .
C43 C -0.0159(4) 0.3738(3) 0.0200(3) 0.086(5) Uani 1 1 d . . . . .
C44 C -0.0327(4) 0.4036(2) 0.0161(3) 0.080(4) Uani 1 1 d . . . . .
H400 H -0.050060 0.407375 -0.000580 0.096 Uiso 1 1 calc R U . . .
C45 C -0.0251(4) 0.4287(3) 0.0355(3) 0.086(5) Uani 1 1 d . . . . .
C46 C 0.0021(4) 0.4225(3) 0.0588(4) 0.095(5) Uani 1 1 d . . . . .
H46 H 0.008717 0.439328 0.072162 0.114 Uiso 1 1 calc R U . . .
C47 C 0.0201(4) 0.3924(3) 0.0633(4) 0.081(4) Uani 1 1 d . . . . .
C48 C 0.0112(4) 0.3686(3) 0.0434(3) 0.079(4) Uani 1 1 d . . . . .
C49 C 0.0478(4) 0.3877(3) 0.0914(3) 0.103(6) Uani 1 1 d . . . . .
H49A H 0.040687 0.403485 0.105804 0.124 Uiso 1 1 calc R U . . .
H49B H 0.043784 0.365788 0.098988 0.124 Uiso 1 1 calc R U . . .
C50 C 0.0917(4) 0.3919(3) 0.0868(3) 0.085(5) Uani 1 1 d . . . . .
C51 C 0.1074(5) 0.4229(3) 0.0897(3) 0.093(5) Uani 1 1 d . . . . .
H51 H 0.090706 0.440672 0.092690 0.112 Uiso 1 1 calc R U . . .
C52 C 0.1473(4) 0.4279(2) 0.0884(3) 0.079(4) Uani 1 1 d . . . . .
C53 C 0.1716(4) 0.4022(3) 0.0878(3) 0.078(4) Uani 1 1 d . . . . .
H53 H 0.199195 0.405641 0.088981 0.094 Uiso 1 1 calc R U . . .
C54 C 0.1574(5) 0.3709(3) 0.0854(3) 0.090(5) Uani 1 1 d . . . . .
C55 C 0.1180(6) 0.3665(3) 0.0834(3) 0.099(5) Uani 1 1 d . . . . .
C56 C 0.1861(4) 0.3428(3) 0.0825(3) 0.093(5) Uani 1 1 d . . . . .
H56A H 0.174153 0.327411 0.068036 0.111 Uiso 1 1 calc R U . . .
H56B H 0.210393 0.351330 0.075256 0.111 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 '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
O1I C2I C3I 113.9(14) . . ?
O1I C2I C1I 110.0(13) . . ?
C3I C2I C1I 113.3(17) . . ?
O1F C2F C3F 114.4(17) . . ?
O1F C2F C1F 113(2) . . ?
C3F C2F C1F 123(2) . . ?
O1E C2E C3E 108(3) . . ?
O1E C2E C1E 106(2) . . ?
C3E C2E C1E 114(3) . . ?
O35D O35A O35W 85(5) . . ?
C5N O1N C8N 118.4(9) . . ?
C13N O2N C12N 118.8(9) . . ?
N2N C1N N1N 119.1(12) . . ?
N2N C1N C2N 120.5(12) . . ?
N1N C1N C2N 120.4(12) . . ?
C3N C2N C7N 115.9(11) . . ?
C3N C2N C1N 121.1(11) . . ?
C7N C2N C1N 123.0(11) . . ?
C2N C3N C4N 122.0(12) . . ?
C5N C4N C3N 117.8(12) . . ?
C6N C5N C4N 122.4(11) . . ?
C6N C5N O1N 123.3(11) . . ?
C4N C5N O1N 114.2(10) . . ?
C5N C6N C7N 118.1(12) . . ?
C6N C7N C2N 123.8(12) . . ?
O1N C8N C9N 107.8(10) . . ?
C8N C9N C10N 118.1(12) . . ?
C9N C10N C11N 115.9(12) . . ?
C12N C11N C10N 110.5(10) . . ?
O2N C12N C11N 110.6(10) . . ?
O2N C13N C18N 122.9(10) . . ?
O2N C13N C14N 117.2(12) . . ?
C18N C13N C14N 119.9(11) . . ?
C13N C14N C15N 119.6(12) . . ?
C16N C15N C14N 120.5(11) . . ?
C17N C16N C15N 117.5(10) . . ?
C17N C16N C19N 120.7(12) . . ?
C15N C16N C19N 121.8(11) . . ?
C18N C17N C16N 122.5(12) . . ?
C13N C18N C17N 119.7(12) . . ?
N4N C19N N3N 119.2(12) . . ?
N4N C19N C16N 119.8(12) . . ?
N3N C19N C16N 120.9(12) . . ?
C5P O1P C8P 116.1(9) . . ?
C13P O2P C12P 113.7(11) . . ?
N1P C1P N2P 118.4(12) . . ?
N1P C1P C2P 122.6(13) . . ?
N2P C1P C2P 119.0(13) . . ?
C7P C2P C3P 116.0(12) . . ?
C7P C2P C1P 121.8(13) . . ?
C3P C2P C1P 122.2(12) . . ?
C4P C3P C2P 122.8(13) . . ?
C5P C4P C3P 119.3(14) . . ?
C4P C5P O1P 116.5(11) . . ?
C4P C5P C6P 119.8(13) . . ?
O1P C5P C6P 123.7(11) . . ?
C7P C6P C5P 119.5(12) . . ?
C2P C7P C6P 122.5(12) . . ?
O1P C8P C9P 108.0(10) . . ?
C8P C9P C10P 109.9(11) . . ?
C11P C10P C9P 112.6(13) . . ?
C10P C11P C12P 114.0(14) . . ?
O2P C12P C11P 106.0(11) . . ?
C18P C13P O2P 127.2(15) . . ?
C18P C13P C14P 118.8(15) . . ?
O2P C13P C14P 114.0(15) . . ?
C13P C14P C15P 120.2(16) . . ?
C16P C15P C14P 119.2(17) . . ?
C17P C16P C15P 120.1(17) . . ?
C17P C16P C19P 122(2) . . ?
C15P C16P C19P 117.5(19) . . ?
C16P C17P C18P 120.5(18) . . ?
C13P C18P C17P 120.7(18) . . ?
N3P C19P N4P 122.6(19) . . ?
N3P C19P C16P 122(2) . . ?
N4P C19P C16P 115(2) . . ?
C8X O1X C5X 116.5(15) . . ?
C12X O2X C13X 117.4(17) . . ?
N1X C1X N2X 115.8(15) . . ?
N1X C1X C2X 121.5(14) . . ?
N2X C1X C2X 122.7(14) . . ?
C3X C2X C1X 125.2(16) . . ?
C3X C2X C7X 115.0(16) . . ?
C1X C2X C7X 118.9(15) . . ?
C2X C3X C4X 123.0(17) . . ?
C5X C4X C3X 119.1(17) . . ?
C4X C5X C6X 122(2) . . ?
C4X C5X O1X 124.5(17) . . ?
C6X C5X O1X 113.5(18) . . ?
C7X C6X C5X 119.2(19) . . ?
C6X C7X C2X 121.3(17) . . ?
O1X C8X C9X 103.1(16) . . ?
C10X C9X C8X 112(2) . . ?
C9X C10X C11X 112(2) . . ?
C12X C11X C10X 115.5(17) . . ?
O2X C12X C11X 113.6(16) . . ?
C14X C13X O2X 125.6(19) . . ?
C14X C13X C18X 121(2) . . ?
O2X C13X C18X 114(2) . . ?
C13X C14X C15X 117(2) . . ?
C14X C15X C16X 126(2) . . ?
C15X C16X C19X 125(2) . . ?
C15X C16X C17X 115(2) . . ?
C19X C16X C17X 119.8(18) . . ?
C18X C17X C16X 120(2) . . ?
C17X C18X C13X 120(2) . . ?
N4X C19X C16X 122(2) . . ?
N4X C19X N3X 119(2) . . ?
C16X C19X N3X 119.0(17) . . ?
C5Y O1Y C8Y 120.8(14) . . ?
C12Y O2Y C13Y 115(2) . . ?
N2Y C1Y N1Y 117.4(16) . . ?
N2Y C1Y C2Y 121.3(15) . . ?
N1Y C1Y C2Y 121.3(14) . . ?
C7Y C2Y C3Y 119.1(18) . . ?
C7Y C2Y C1Y 120.5(17) . . ?
C3Y C2Y C1Y 120.2(17) . . ?
C2Y C3Y C4Y 120.9(18) . . ?
C5Y C4Y C3Y 120.0(18) . . ?
C4Y C5Y O1Y 127.5(17) . . ?
C4Y C5Y C6Y 118.4(18) . . ?
O1Y C5Y C6Y 114.0(16) . . ?
C7Y C6Y C5Y 119.7(17) . . ?
C2Y C7Y C6Y 121.7(17) . . ?
O1Y C8Y C9Y 109.4(16) . . ?
C8Y C9Y C1OY 112(2) . . ?
C11Y C1OY C9Y 119(2) . . ?
C12Y C11Y C1OY 115(2) . . ?
C11Y C12Y O2Y 116(3) . . ?
O2Y C13Y C14Y 114(3) . . ?
O2Y C13Y C18Y 127(3) . . ?
C14Y C13Y C18Y 118(3) . . ?
C15Y C14Y C13Y 122(3) . . ?
C14Y C15Y C16Y 120(2) . . ?
C17Y C16Y C15Y 119(2) . . ?
C17Y C16Y C19Y 118(3) . . ?
C15Y C16Y C19Y 123(3) . . ?
C16Y C17Y C18Y 127(3) . . ?
C17Y C18Y C13Y 115(3) . . ?
N4Y C19Y N3Y 120(3) . . ?
N4Y C19Y C16Y 122(3) . . ?
N3Y C19Y C16Y 118(3) . . ?
C8S O1S C5S 121.2(19) . . ?
C13S O2S C12S 123.1(15) . . ?
N2S C1S N1S 120(2) . . ?
N2S C1S C2S 121.6(18) . . ?
N1S C1S C2S 116.7(16) . . ?
C7S C2S C3S 121.0(16) . . ?
C7S C2S C1S 122.3(16) . . ?
C3S C2S C1S 116.7(15) . . ?
C2S C3S C4S 119.2(17) . . ?
C5S C4S C3S 115.0(17) . . ?
C6S C5S C4S 126.5(18) . . ?
C6S C5S O1S 118.5(18) . . ?
C4S C5S O1S 114.9(19) . . ?
C7S C6S C5S 116.6(18) . . ?
C6S C7S C2S 121.6(17) . . ?
O1S C8S C9S 110(2) . . ?
C8S C9S C10S 118(2) . . ?
C9S C10S C11S 111.1(18) . . ?
C12S C11S C10S 108.9(17) . . ?
O2S C12S C11S 112.8(17) . . ?
O2S C13S C18S 123.9(14) . . ?
O2S C13S C14S 114.9(14) . . ?
C18S C13S C14S 121.2(15) . . ?
C13S C14S C15S 118.5(15) . . ?
C16S C15S C14S 120.8(15) . . ?
C17S C16S C15S 118.1(14) . . ?
C17S C16S C19S 123.3(16) . . ?
C15S C16S C19S 118.1(15) . . ?
C16S C17S C18S 121.9(15) . . ?
C13S C18S C17S 119.5(14) . . ?
N4S C19S N3S 118.8(18) . . ?
N4S C19S C16S 120.5(18) . . ?
N3S C19S C16S 120.7(17) . . ?
C8M O1M C5M 131.5(17) . . ?
C5M O1M C8L 132.5(15) . . ?
N2M C1M N1M 121.0(13) . . ?
N2M C1M C2M 120.0(12) . . ?
N1M C1M C2M 119.0(12) . . ?
C7M C2M C3M 119.7(13) . . ?
C7M C2M C1M 119.9(13) . . ?
C3M C2M C1M 120.4(14) . . ?
C4M C3M C2M 121.0(15) . . ?
C3M C4M C5M 119.9(15) . . ?
O1M C5M C4M 120.0(14) . . ?
O1M C5M C6M 118.1(15) . . ?
C4M C5M C6M 121.9(14) . . ?
C5M C6M C7M 116.8(15) . . ?
C2M C7M C6M 120.4(14) . . ?
O1M C8M C9M 117(2) . . ?
C8M C9M C10M 118(2) . . ?
C9M C10M C11M 115(2) . . ?
C12M C11M C10M 109(2) . . ?
O2M C12M C11M 117(3) . . ?
C13M O2M C12M 118(3) . . ?
O1M C8L C9L 114(3) . . ?
C8L C9L C10L 117(2) . . ?
C11L C10L C9L 116(2) . . ?
C10L C11L C12L 113(3) . . ?
O2L C12L C11L 102(3) . . ?
C12L O2L C13M 105(3) . . ?
O2M C13M C14M 111(2) . . ?
O2M C13M C18M 130(2) . . ?
C14M C13M C18M 118.8(19) . . ?
C14M C13M O2L 139(2) . . ?
C18M C13M O2L 101(2) . . ?
C13M C14M C15M 123(2) . . ?
C16M C15M C14M 119(2) . . ?
C15M C16M C17M 119.7(19) . . ?
C15M C16M C19M 122(2) . . ?
C17M C16M C19M 119(2) . . ?
C18M C17M C16M 119(2) . . ?
C17M C18M C13M 120(2) . . ?
N4M C19M N3M 123(2) . . ?
N4M C19M C16M 119(3) . . ?
N3M C19M C16M 119(2) . . ?
C5O O1O C8O 122.9(18) . . ?
C13O O2O C12O 118.1(12) . . ?
N2O C1O N1O 121(3) . . ?
N2O C1O C2O 122(4) . . ?
N1O C1O C2O 117(3) . . ?
C7O C2O C3O 125(3) . . ?
C7O C2O C1O 119(4) . . ?
C3O C2O C1O 116(3) . . ?
C2O C3O C4O 116(3) . . ?
C5O C4O C3O 114(3) . . ?
C6O C5O O1O 116(2) . . ?
C6O C5O C4O 128(2) . . ?
O1O C5O C4O 116(2) . . ?
C5O C6O C7O 117(3) . . ?
C2O C7O C6O 119(3) . . ?
O1O C8O C9O 109.8(17) . . ?
C8O C9O C10O 107.5(17) . . ?
C11O C10O C9O 112.8(16) . . ?
C10O C11O C12O 108.9(14) . . ?
O2O C12O C11O 107.4(12) . . ?
C18O C13O O2O 117.6(16) . . ?
C18O C13O C14O 118.1(16) . . ?
O2O C13O C14O 123.8(15) . . ?
C13O C14O C15O 120.6(15) . . ?
C16O C15O C14O 118.9(16) . . ?
C15O C16O C17O 120.2(16) . . ?
C15O C16O C19O 120.8(16) . . ?
C17O C16O C19O 119.1(14) . . ?
C18O C17O C16O 118.9(16) . . ?
C13O C18O C17O 122.8(18) . . ?
N3O C19O N4O 116.2(16) . . ?
N3O C19O C16O 120.6(16) . . ?
N4O C19O C16O 122.7(15) . . ?
C5Z O1Z C8Z 134(2) . . ?
C13Z O2Z C12Z 125(2) . . ?
N2Z C1Z N1Z 119.4(19) . . ?
N2Z C1Z C2Z 123.3(18) . . ?
N1Z C1Z C2Z 116.9(17) . . ?
C3Z C2Z C7Z 115.9(17) . . ?
C3Z C2Z C1Z 120.4(16) . . ?
C7Z C2Z C1Z 122.3(18) . . ?
C2Z C3Z C4Z 123(2) . . ?
C5Z C4Z C3Z 115(2) . . ?
C6Z C5Z C4Z 120(2) . . ?
C6Z C5Z O1Z 119.0(19) . . ?
C4Z C5Z O1Z 118(2) . . ?
C7Z C6Z C5Z 120(2) . . ?
C6Z C7Z C2Z 121(2) . . ?
O1Z C8Z C9Z 104(2) . . ?
C8Z C9Z C10Z 113(2) . . ?
C11Z C10Z C9Z 115(2) . . ?
C10Z C11Z C12Z 102(2) . . ?
O2Z C12Z C11Z 114(2) . . ?
O2Z C13Z C18Z 124(2) . . ?
O2Z C13Z C14Z 115(2) . . ?
C18Z C13Z C14Z 121.6(19) . . ?
C13Z C14Z C15Z 120.4(19) . . ?
C14Z C15Z C16Z 118.6(19) . . ?
C17Z C16Z C15Z 116.8(17) . . ?
C17Z C16Z C19Z 122.9(19) . . ?
C15Z C16Z C19Z 119.9(18) . . ?
C16Z C17Z C18Z 125(2) . . ?
C13Z C18Z C17Z 116.3(19) . . ?
N4Z C19Z N3Z 117(2) . . ?
N4Z C19Z C16Z 121(2) . . ?
N3Z C19Z C16Z 122(2) . . ?
C5K O1K C8K 128(2) . . ?
C13K O2K C12K 119(3) . . ?
N2K C1K N1K 118(2) . . ?
N2K C1K C2K 122.0(19) . . ?
N1K C1K C2K 119.5(19) . . ?
C3K C2K C7K 117.7(18) . . ?
C3K C2K C1K 120.2(18) . . ?
C7K C2K C1K 122.1(19) . . ?
C2K C3K C4K 121(2) . . ?
C5K C4K C3K 118(2) . . ?
C6K C5K C4K 122(2) . . ?
C6K C5K O1K 124(2) . . ?
C4K C5K O1K 114(2) . . ?
C5K C6K C7K 118(2) . . ?
C6K C7K C2K 123(2) . . ?
O1K C8K C9K 109(2) . . ?
C8K C9K C10K 119(2) . . ?
C11K C10K C9K 115(2) . . ?
C12K C11K C10K 104(2) . . ?
O2K C12K C11K 110(2) . . ?
O2K C13K C18K 120(2) . . ?
O2K C13K C14K 118(2) . . ?
C18K C13K C14K 122(2) . . ?
C13K C14K C15K 119(2) . . ?
C14K C15K C16K 120(2) . . ?
C17K C16K C15K 116.2(18) . . ?
C17K C16K C19K 122(2) . . ?
C15K C16K C19K 121(2) . . ?
C18K C17K C16K 123(2) . . ?
C13K C18K C17K 118(2) . . ?
N3K C19K N4K 118(2) . . ?
N3K C19K C16K 121(2) . . ?
N4K C19K C16K 121(2) . . ?
O34 S9 O35 113.5(11) . . ?
O34 S9 O33 112.8(9) . . ?
O35 S9 O33 111.1(10) . . ?
O34 S9 C59 107.5(8) . . ?
O35 S9 C59 107.3(9) . . ?
O33 S9 C59 103.9(9) . . ?
O37 S10 O38 110.6(12) . . ?
O37 S10 O39 114.6(12) . . ?
O38 S10 O39 109.0(12) . . ?
O37 S10 C66 107.3(7) . . ?
O38 S10 C66 107.6(9) . . ?
O39 S10 C66 107.5(8) . . ?
O42 S11 O43 112.7(6) . . ?
O42 S11 O41A 112.6(6) . . ?
O43 S11 O41A 110.9(7) . . ?
O42 S11 C73 109.0(7) . . ?
O43 S11 C73 106.7(6) . . ?
O41A S11 C73 104.4(6) . . ?
O47 S12 O46 113.9(7) . . ?
O47 S12 O45 111.6(7) . . ?
O46 S12 O45 112.3(6) . . ?
O47 S12 C80 105.7(6) . . ?
O46 S12 C80 106.2(7) . . ?
O45 S12 C80 106.5(7) . . ?
O50 S13 O51 113.7(10) . . ?
O50 S13 O49 112.7(12) . . ?
O51 S13 O49 107.5(12) . . ?
O50 S13 C87 107.0(8) . . ?
O51 S13 C87 107.3(9) . . ?
O49 S13 C87 108.4(7) . . ?
O54A S14 O53A 133(4) . . ?
O54A S14 O55A 89(6) . . ?
O53A S14 O55A 106(6) . . ?
O55 S14 O54 110(2) . . ?
O55 S14 O53 121.4(19) . . ?
O54 S14 O53 110(2) . . ?
O55 S14 C95 108.0(11) . . ?
O54A S14 C95 101(3) . . ?
O53A S14 C95 121(3) . . ?
O55A S14 C95 96(4) . . ?
O54 S14 C95 100.7(19) . . ?
O53 S14 C95 104.1(12) . . ?
O57 S15 O58 114.4(9) . . ?
O57 S15 O59 109.4(10) . . ?
O58 S15 O59 112.7(9) . . ?
O57 S15 C101 107.9(8) . . ?
O58 S15 C101 106.8(10) . . ?
O59 S15 C101 105.1(8) . . ?
O61 S16 O63 113.5(8) . . ?
O61 S16 O62 111.3(7) . . ?
O63 S16 O62 111.1(7) . . ?
O61 S16 C108 109.1(8) . . ?
O63 S16 C108 106.2(7) . . ?
O62 S16 C108 105.2(7) . . ?
C58 C57 C62 119.9(14) . . ?
C58 C57 C112 119.6(15) . . ?
C62 C57 C112 120.2(16) . . ?
C59 C58 C57 121.7(14) . . ?
C58 C59 C60 118.3(17) . . ?
C58 C59 S9 120.5(14) . . ?
C60 C59 S9 121.2(14) . . ?
C59 C60 C61 124.7(15) . . ?
C60 C61 C62 115.3(16) . . ?
C60 C61 C63 123.9(13) . . ?
C62 C61 C63 120.8(17) . . ?
O36 C62 C57 116.6(13) . . ?
O36 C62 C61 123.5(15) . . ?
C57 C62 C61 119.8(17) . . ?
C61 C63 C64 112.7(15) . . ?
C65 C64 C69 121.2(14) . . ?
C65 C64 C63 118.8(14) . . ?
C69 C64 C63 119.9(13) . . ?
C64 C65 C66 119.1(15) . . ?
C67 C66 C65 120.6(13) . . ?
C67 C66 S10 120.3(13) . . ?
C65 C66 S10 119.1(12) . . ?
C66 C67 C68 118.5(15) . . ?
C67 C68 C69 122.6(14) . . ?
C67 C68 C70 117.3(15) . . ?
C69 C68 C70 120.1(12) . . ?
O40 C69 C64 119.9(14) . . ?
O40 C69 C68 122.4(14) . . ?
C64 C69 C68 117.7(13) . . ?
C71 C70 C68 117.0(14) . . ?
C72 C71 C76 122.0(14) . . ?
C72 C71 C70 118.1(12) . . ?
C76 C71 C70 120.0(12) . . ?
C71 C72 C73 120.5(13) . . ?
C74 C73 C72 117.3(12) . . ?
C74 C73 S11 123.7(12) . . ?
C72 C73 S11 119.0(10) . . ?
C75 C74 C73 123.5(16) . . ?
C74 C75 C76 116.9(14) . . ?
C74 C75 C77 120.9(14) . . ?
C76 C75 C77 122.1(12) . . ?
C78 C77 C75 115.2(14) . . ?
C71 C76 O44 119.3(14) . . ?
C71 C76 C75 119.7(12) . . ?
O44 C76 C75 121.0(12) . . ?
C79 C78 C83 116.5(15) . . ?
C79 C78 C77 120.3(13) . . ?
C83 C78 C77 122.9(13) . . ?
C80 C79 C78 121.1(14) . . ?
C79 C80 C81 118.2(13) . . ?
C79 C80 S12 124.2(11) . . ?
C81 C80 S12 116.9(12) . . ?
C82 C81 C80 123.2(15) . . ?
C81 C82 C83 118.2(14) . . ?
C81 C82 C84 120.4(15) . . ?
C83 C82 C84 121.4(13) . . ?
C82 C83 O48 124.3(14) . . ?
C82 C83 C78 121.9(13) . . ?
O48 C83 C78 113.3(15) . . ?
C82 C84 C85 113.5(13) . . ?
C90 C85 C86 117.5(14) . . ?
C90 C85 C84 123.4(14) . . ?
C86 C85 C84 119.1(15) . . ?
C85 C86 C87 121.2(14) . . ?
C88 C87 C86 117.9(14) . . ?
C88 C87 S13 122.8(13) . . ?
C86 C87 S13 119.3(12) . . ?
C87 C88 C89 120.5(15) . . ?
C90 C89 C88 120.6(15) . . ?
C90 C89 C91 122.2(14) . . ?
C88 C89 C91 117.1(13) . . ?
C89 C90 C85 122.2(15) . . ?
C89 C90 O52 123.4(15) . . ?
C85 C90 O52 114.2(13) . . ?
C92 C91 C89 109.7(13) . . ?
C97 C92 C93 121.1(18) . . ?
C97 C92 C91 123.5(14) . . ?
C93 C92 C91 115.3(18) . . ?
C95 C93 C92 117.2(19) . . ?
C96 C94 C95 119.5(19) . . ?
C93 C95 C94 120.5(17) . . ?
C93 C95 S14 119.0(18) . . ?
C94 C95 S14 120.2(15) . . ?
C97 C96 C94 120.4(18) . . ?
C97 C96 C98 121.8(14) . . ?
C94 C96 C98 117.9(17) . . ?
C96 C97 O56 124.4(18) . . ?
C96 C97 C92 120.8(15) . . ?
O56 C97 C92 114.8(17) . . ?
C96 C98 C99 111.3(15) . . ?
C104 C99 C100 122.0(18) . . ?
C104 C99 C98 120.7(13) . . ?
C100 C99 C98 117.3(18) . . ?
C99 C100 C101 116.3(17) . . ?
C102 C101 C100 120.4(14) . . ?
C102 C101 S15 123.7(14) . . ?
C100 C101 S15 115.9(15) . . ?
C101 C102 C103 122.9(17) . . ?
C102 C103 C104 119.0(16) . . ?
C102 C103 C105 116.9(14) . . ?
C104 C103 C105 124.0(13) . . ?
C99 C104 O60 113.6(15) . . ?
C99 C104 C103 119.4(14) . . ?
O60 C104 C103 127.0(16) . . ?
C103 C105 C106 119.5(16) . . ?
C111 C106 C107 116.3(15) . . ?
C111 C106 C105 127.4(18) . . ?
C107 C106 C105 116.3(14) . . ?
C108 C107 C106 119.9(15) . . ?
C109 C108 C107 121.4(17) . . ?
C109 C108 S16 121.3(13) . . ?
C107 C108 S16 117.3(13) . . ?
C108 C109 C110 119.6(15) . . ?
C111 C110 C109 118.6(15) . . ?
C111 C110 C112 123.7(17) . . ?
C109 C110 C112 117.7(15) . . ?
C110 C111 O64 121.7(15) . . ?
C110 C111 C106 123.8(18) . . ?
O64 C111 C106 114.4(16) . . ?
C110 C112 C57 115.6(13) . . ?
O2 S1 O3 112.6(10) . . ?
O2 S1 O1 109.9(10) . . ?
O3 S1 O1 113.5(8) . . ?
O2 S1 C3 106.0(9) . . ?
O3 S1 C3 107.0(7) . . ?
O1 S1 C3 107.3(8) . . ?
O11 S3 O9 124(3) . . ?
O11 S3 C17 123(3) . . ?
O9 S3 C17 96(2) . . ?
O11 S3 O10 118(3) . . ?
O9 S3 O10 104(3) . . ?
C17 S3 O10 84(3) . . ?
O11A S3A O9A 108(2) . . ?
O11A S3A O10A 116(3) . . ?
O9A S3A O10A 108.4(18) . . ?
O11A S3A C17 106.4(15) . . ?
O9A S3A C17 105.1(18) . . ?
O10A S3A C17 112.5(14) . . ?
O15 S4 O13 113.1(16) . . ?
O15 S4 O14 110.9(15) . . ?
O13 S4 O14 112.0(16) . . ?
O15 S4 C24 104.7(11) . . ?
O13 S4 C24 107.8(10) . . ?
O14 S4 C24 107.9(11) . . ?
O19 S5 O18 118.8(13) . . ?
O17A S5 O19A 132(9) . . ?
O17A S5 O18A 111(3) . . ?
O19A S5 O18A 105(8) . . ?
O19 S5 O17 111.9(17) . . ?
O18 S5 O17 108.3(15) . . ?
O17A S5 C31 94(3) . . ?
O19 S5 C31 108.3(11) . . ?
O18 S5 C31 102.3(12) . . ?
O19A S5 C31 104(8) . . ?
O18A S5 C31 108(2) . . ?
O17 S5 C31 106.1(13) . . ?
O22 S6 O23 133(3) . . ?
O21A S6 O22A 115.9(16) . . ?
O22 S6 O21 106(2) . . ?
O23 S6 O21 102.8(14) . . ?
O21A S6 O23A 110.7(15) . . ?
O22A S6 O23A 99.9(18) . . ?
O22 S6 C38 105.4(16) . . ?
O21A S6 C38 116.0(13) . . ?
O23 S6 C38 102.9(10) . . ?
O22A S6 C38 108.8(16) . . ?
O21 S6 C38 103.1(11) . . ?
O23A S6 C38 103.8(11) . . ?
O27 S7 O25 111.3(7) . . ?
O27 S7 O26 113.4(7) . . ?
O25 S7 O26 111.9(7) . . ?
O27 S7 C45 107.4(6) . . ?
O25 S7 C45 105.4(6) . . ?
O26 S7 C45 107.0(7) . . ?
O30 S8 O31 112.1(6) . . ?
O30 S8 O29 112.7(6) . . ?
O31 S8 O29 113.1(7) . . ?
O30 S8 C52 108.8(7) . . ?
O31 S8 C52 106.4(6) . . ?
O29 S8 C52 103.1(6) . . ?
O6 S2 O5 120.6(18) . . ?
O6 S2 O7 114.9(16) . . ?
O5 S2 O7 105.3(17) . . ?
O7A S2 O6A 110(2) . . ?
O7A S2 O5A 118(2) . . ?
O6A S2 O5A 105(2) . . ?
O6 S2 C10 108.5(14) . . ?
O7A S2 C10 110.3(17) . . ?
O5 S2 C10 104.8(10) . . ?
O7 S2 C10 100.5(11) . . ?
O6A S2 C10 104.0(16) . . ?
O5A S2 C10 109.1(11) . . ?
C6 C1 C2 118.8(14) . . ?
C6 C1 C56 120.4(13) . . ?
C2 C1 C56 120.9(13) . . ?
C3 C2 C1 121.1(14) . . ?
C2 C3 C4 119.8(14) . . ?
C2 C3 S1 122.6(13) . . ?
C4 C3 S1 117.3(12) . . ?
C5 C4 C3 121.4(14) . . ?
C4 C5 C6 118.5(13) . . ?
C4 C5 C7 119.6(14) . . ?
C6 C5 C7 121.8(13) . . ?
O4 C6 C1 117.9(14) . . ?
O4 C6 C5 122.1(12) . . ?
C1 C6 C5 120.0(13) . . ?
C5 C7 C8 113.4(13) . . ?
C9 C8 C13 119.9(15) . . ?
C9 C8 C7 118.0(14) . . ?
C13 C8 C7 122.0(13) . . ?
C8 C9 C10 120.9(16) . . ?
C11 C10 C9 118.5(14) . . ?
C11 C10 S2 120.1(14) . . ?
C9 C10 S2 121.4(14) . . ?
C10 C11 C12 122.3(16) . . ?
C11 C12 C13 117.0(18) . . ?
C11 C12 C14 117.8(15) . . ?
C13 C12 C14 125.1(15) . . ?
O8 C13 C8 118.0(14) . . ?
O8 C13 C12 120.8(15) . . ?
C8 C13 C12 121.2(15) . . ?
C15 C14 C12 109.8(15) . . ?
C16 C15 C20 118.5(19) . . ?
C16 C15 C14 117(2) . . ?
C20 C15 C14 124.1(16) . . ?
C15 C16 C17 119(2) . . ?
C18 C17 C16 121(2) . . ?
C18 C17 S3 104(2) . . ?
C16 C17 S3 135(2) . . ?
C18 C17 S3A 128(2) . . ?
C16 C17 S3A 108(2) . . ?
C17 C18 C19 122(2) . . ?
C20 C19 C18 118(2) . . ?
C20 C19 C21 120.4(17) . . ?
C18 C19 C21 122.1(19) . . ?
C19 C20 C15 121.3(18) . . ?
C19 C20 O12 124(2) . . ?
C15 C20 O12 115.1(16) . . ?
C22 C21 C19 109.7(17) . . ?
C27 C22 C23 121.0(16) . . ?
C27 C22 C21 122.3(14) . . ?
C23 C22 C21 116.7(16) . . ?
C24 C23 C22 117.7(15) . . ?
C25 C24 C23 121.2(14) . . ?
C25 C24 S4 119.0(15) . . ?
C23 C24 S4 119.8(13) . . ?
C24 C25 C26 120.9(16) . . ?
C27 C26 C25 118.8(16) . . ?
C27 C26 C28 120.6(13) . . ?
C25 C26 C28 120.5(15) . . ?
O16 C27 C26 125.5(15) . . ?
O16 C27 C22 114.3(16) . . ?
C26 C27 C22 120.0(14) . . ?
C26 C28 C29 110.5(15) . . ?
C30 C29 C34 114.8(17) . . ?
C30 C29 C28 125.2(16) . . ?
C34 C29 C28 119.6(18) . . ?
C31 C30 C29 123.9(17) . . ?
C30 C31 C32 117.2(17) . . ?
C30 C31 S5 122.6(18) . . ?
C32 C31 S5 119.3(16) . . ?
C33 C32 C31 119.3(16) . . ?
C32 C33 C34 122.5(17) . . ?
C32 C33 C35 118.1(16) . . ?
C34 C33 C35 119.4(16) . . ?
C33 C34 O20 118.0(15) . . ?
C33 C34 C29 122.0(18) . . ?
O20 C34 C29 119.8(18) . . ?
C36 C35 C33 112.5(13) . . ?
C41 C36 C37 119.4(14) . . ?
C41 C36 C35 119.0(18) . . ?
C37 C36 C35 121.5(15) . . ?
C38 C37 C36 120.8(15) . . ?
C39 C38 C37 117.3(17) . . ?
C39 C38 S6 123.3(13) . . ?
C37 C38 S6 119.3(14) . . ?
C38 C39 C40 125.8(13) . . ?
C39 C40 C41 115.9(14) . . ?
C39 C40 C42 123.1(12) . . ?
C41 C40 C42 120.7(16) . . ?
O24 C41 C36 125.3(14) . . ?
O24 C41 C40 114.1(14) . . ?
C36 C41 C40 120.6(18) . . ?
C40 C42 C43 117.3(14) . . ?
C44 C43 C48 119.2(12) . . ?
C44 C43 C42 117.9(13) . . ?
C48 C43 C42 122.8(11) . . ?
C43 C44 C45 122.3(13) . . ?
C46 C45 C44 116.6(12) . . ?
C46 C45 S7 123.7(11) . . ?
C44 C45 S7 119.7(11) . . ?
C45 C46 C47 122.5(14) . . ?
C48 C47 C46 118.0(14) . . ?
C48 C47 C49 124.4(11) . . ?
C46 C47 C49 117.6(13) . . ?
C47 C48 O28 119.4(12) . . ?
C47 C48 C43 121.3(12) . . ?
O28 C48 C43 119.2(12) . . ?
C50 C49 C47 112.9(13) . . ?
C51 C50 C55 117.4(14) . . ?
C51 C50 C49 117.4(12) . . ?
C55 C50 C49 124.7(13) . . ?
C52 C51 C50 120.2(12) . . ?
C53 C52 C51 119.6(12) . . ?
C53 C52 S8 121.4(11) . . ?
C51 C52 S8 118.9(10) . . ?
C52 C53 C54 121.6(13) . . ?
C55 C54 C53 118.4(13) . . ?
C55 C54 C56 121.9(12) . . ?
C53 C54 C56 119.5(14) . . ?
C54 C55 O32 123.3(14) . . ?
C54 C55 C50 122.0(13) . . ?
O32 C55 C50 114.3(15) . . ?
C1 C56 C54 114.0(12) . . ?
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
O1I C2I 1.425(15) . ?
C1I C2I 1.484(19) . ?
C2I C3I 1.443(17) . ?
O1F C2F 1.41(2) . ?
C1F C2F 1.46(2) . ?
C2F C3F 1.451(16) . ?
O1E C2E 1.43(2) . ?
C1E C2E 1.48(2) . ?
C2E C3E 1.48(2) . ?
O41A S11 1.479(10) . ?
O35W O35A 1.65(7) . ?
O35A O35D 1.62(7) . ?
N1N C1N 1.344(14) . ?
N2N C1N 1.303(14) . ?
N3N C19N 1.308(14) . ?
N4N C19N 1.306(14) . ?
O1N C5N 1.391(12) . ?
O1N C8N 1.427(12) . ?
O2N C13N 1.365(12) . ?
O2N C12N 1.427(12) . ?
C1N C2N 1.468(15) . ?
C2N C3N 1.382(15) . ?
C2N C7N 1.385(14) . ?
C3N C4N 1.399(13) . ?
C4N C5N 1.369(14) . ?
C5N C6N 1.352(15) . ?
C6N C7N 1.363(14) . ?
C8N C9N 1.481(13) . ?
C9N C10N 1.520(15) . ?
C10N C11N 1.520(13) . ?
C11N C12N 1.496(14) . ?
C13N C18N 1.377(15) . ?
C13N C14N 1.388(14) . ?
C14N C15N 1.407(15) . ?
C15N C16N 1.396(15) . ?
C16N C17N 1.385(13) . ?
C16N C19N 1.439(14) . ?
C17N C18N 1.378(13) . ?
N1P C1P 1.303(16) . ?
N2P C1P 1.310(15) . ?
N3P C19P 1.30(2) . ?
N4P C19P 1.38(2) . ?
O1P C5P 1.363(14) . ?
O1P C8P 1.456(12) . ?
O2P C13P 1.360(15) . ?
O2P C12P 1.448(15) . ?
C1P C2P 1.449(17) . ?
C2P C7P 1.355(15) . ?
C2P C3P 1.410(18) . ?
C3P C4P 1.377(17) . ?
C4P C5P 1.355(16) . ?
C5P C6P 1.392(17) . ?
C6P C7P 1.391(15) . ?
C8P C9P 1.520(15) . ?
C9P C10P 1.545(16) . ?
C10P C11P 1.507(19) . ?
C11P C12P 1.563(18) . ?
C13P C18P 1.32(2) . ?
C13P C14P 1.385(19) . ?
C14P C15P 1.399(18) . ?
C15P C16P 1.37(2) . ?
C16P C17P 1.32(2) . ?
C16P C19P 1.50(2) . ?
C17P C18P 1.41(2) . ?
N1X C1X 1.320(17) . ?
N2X C1X 1.369(17) . ?
N3X C19X 1.44(2) . ?
N4X C19X 1.280(19) . ?
O1X C8X 1.388(18) . ?
O1X C5X 1.40(2) . ?
O2X C12X 1.401(18) . ?
O2X C13X 1.41(2) . ?
C1X C2X 1.43(2) . ?
C2X C3X 1.360(19) . ?
C2X C7X 1.45(2) . ?
C3X C4X 1.38(2) . ?
C4X C5X 1.32(2) . ?
C5X C6X 1.38(2) . ?
C6X C7X 1.34(2) . ?
C8X C9X 1.55(2) . ?
C9X C10X 1.52(3) . ?
C10X C11X 1.54(2) . ?
C11X C12X 1.53(2) . ?
C13X C14X 1.34(3) . ?
C13X C18X 1.44(2) . ?
C14X C15X 1.34(2) . ?
C15X C16X 1.35(2) . ?
C16X C19X 1.43(3) . ?
C16X C17X 1.45(2) . ?
C17X C18X 1.29(2) . ?
N1Y C1Y 1.340(18) . ?
N2Y C1Y 1.329(16) . ?
N3Y C19Y 1.32(3) . ?
N4Y C19Y 1.27(3) . ?
O1Y C5Y 1.384(19) . ?
O1Y C8Y 1.436(18) . ?
O2Y C12Y 1.38(3) . ?
O2Y C13Y 1.39(3) . ?
C1Y C2Y 1.46(2) . ?
C2Y C7Y 1.31(2) . ?
C2Y C3Y 1.34(2) . ?
C3Y C4Y 1.42(2) . ?
C4Y C5Y 1.32(2) . ?
C5Y C6Y 1.39(2) . ?
C6Y C7Y 1.38(2) . ?
C8Y C9Y 1.47(2) . ?
C9Y C1OY 1.61(3) . ?
C1OY C11Y 1.45(3) . ?
C11Y C12Y 1.30(3) . ?
C13Y C14Y 1.42(3) . ?
C13Y C18Y 1.45(3) . ?
C14Y C15Y 1.34(2) . ?
C15Y C16Y 1.39(3) . ?
C16Y C17Y 1.32(3) . ?
C16Y C19Y 1.43(3) . ?
C17Y C18Y 1.37(3) . ?
N1S C1S 1.345(17) . ?
N2S C1S 1.283(16) . ?
N3S C19S 1.307(18) . ?
N4S C19S 1.301(17) . ?
O1S C8S 1.394(18) . ?
O1S C5S 1.404(17) . ?
O2S C13S 1.344(14) . ?
O2S C12S 1.415(15) . ?
C1S C2S 1.452(18) . ?
C2S C7S 1.362(16) . ?
C2S C3S 1.377(17) . ?
C3S C4S 1.411(17) . ?
C4S C5S 1.370(18) . ?
C5S C6S 1.347(19) . ?
C6S C7S 1.346(17) . ?
C8S C9S 1.450(18) . ?
C9S C10S 1.513(19) . ?
C10S C11S 1.523(17) . ?
C11S C12S 1.471(18) . ?
C13S C18S 1.355(16) . ?
C13S C14S 1.378(16) . ?
C14S C15S 1.395(17) . ?
C15S C16S 1.393(17) . ?
C16S C17S 1.362(16) . ?
C16S C19S 1.431(17) . ?
C17S C18S 1.379(15) . ?
N1M C1M 1.327(15) . ?
N2M C1M 1.303(15) . ?
N3M C19M 1.34(3) . ?
N4M C19M 1.29(3) . ?
O1M C8M 1.22(3) . ?
O1M C5M 1.345(15) . ?
O1M C8L 1.36(3) . ?
C1M C2M 1.498(18) . ?
C2M C7M 1.356(18) . ?
C2M C3M 1.400(17) . ?
C3M C4M 1.332(17) . ?
C4M C5M 1.38(2) . ?
C5M C6M 1.385(18) . ?
C6M C7M 1.432(17) . ?
C8M C9M 1.470(18) . ?
C9M C10M 1.518(19) . ?
C10M C11M 1.520(18) . ?
C11M C12M 1.48(2) . ?
C12M O2M 1.46(4) . ?
O2M C13M 1.34(3) . ?
C8L C9L 1.476(18) . ?
C9L C10L 1.517(19) . ?
C10L C11L 1.506(19) . ?
C11L C12L 1.56(4) . ?
C12L O2L 1.36(5) . ?
O2L C13M 1.49(4) . ?
C13M C14M 1.35(2) . ?
C13M C18M 1.40(3) . ?
C14M C15M 1.38(2) . ?
C15M C16M 1.38(3) . ?
C16M C17M 1.45(3) . ?
C16M C19M 1.50(3) . ?
C17M C18M 1.38(2) . ?
N1O C1O 1.49(4) . ?
N2O C1O 1.27(4) . ?
N3O C19O 1.297(18) . ?
N4O C19O 1.323(18) . ?
O1O C5O 1.40(2) . ?
O1O C8O 1.427(19) . ?
O2O C13O 1.353(17) . ?
O2O C12O 1.456(15) . ?
C1O C2O 1.50(4) . ?
C2O C7O 1.35(3) . ?
C2O C3O 1.42(4) . ?
C3O C4O 1.43(3) . ?
C4O C5O 1.40(3) . ?
C5O C6O 1.33(3) . ?
C6O C7O 1.36(2) . ?
C8O C9O 1.52(2) . ?
C9O C10O 1.56(2) . ?
C10O C11O 1.519(19) . ?
C11O C12O 1.536(18) . ?
C13O C18O 1.33(2) . ?
C13O C14O 1.37(2) . ?
C14O C15O 1.401(19) . ?
C15O C16O 1.352(18) . ?
C16O C17O 1.38(2) . ?
C16O C19O 1.46(2) . ?
C17O C18O 1.37(2) . ?
N1Z C1Z 1.349(18) . ?
N2Z C1Z 1.277(17) . ?
N3Z C19Z 1.31(2) . ?
N4Z C19Z 1.293(19) . ?
O1Z C5Z 1.389(18) . ?
O1Z C8Z 1.39(2) . ?
O2Z C13Z 1.345(17) . ?
O2Z C12Z 1.395(19) . ?
C1Z C2Z 1.468(19) . ?
C2Z C3Z 1.368(19) . ?
C2Z C7Z 1.381(19) . ?
C3Z C4Z 1.403(18) . ?
C4Z C5Z 1.38(2) . ?
C5Z C6Z 1.37(2) . ?
C6Z C7Z 1.341(19) . ?
C8Z C9Z 1.506(19) . ?
C9Z C10Z 1.54(2) . ?
C10Z C11Z 1.496(19) . ?
C11Z C12Z 1.50(2) . ?
C13Z C18Z 1.36(2) . ?
C13Z C14Z 1.374(19) . ?
C14Z C15Z 1.394(19) . ?
C15Z C16Z 1.397(19) . ?
C16Z C17Z 1.374(18) . ?
C16Z C19Z 1.428(18) . ?
C17Z C18Z 1.376(18) . ?
N1K C1K 1.347(19) . ?
N2K C1K 1.273(18) . ?
N3K C19K 1.31(2) . ?
N4K C19K 1.31(2) . ?
O1K C5K 1.396(18) . ?
O1K C8K 1.401(19) . ?
O2K C13K 1.355(18) . ?
O2K C12K 1.42(2) . ?
C1K C2K 1.458(19) . ?
C2K C3K 1.376(19) . ?
C2K C7K 1.382(19) . ?
C3K C4K 1.403(18) . ?
C4K C5K 1.383(19) . ?
C5K C6K 1.35(2) . ?
C6K C7K 1.361(19) . ?
C8K C9K 1.469(19) . ?
C9K C10K 1.53(2) . ?
C10K C11K 1.509(19) . ?
C11K C12K 1.51(2) . ?
C13K C18K 1.36(2) . ?
C13K C14K 1.38(2) . ?
C14K C15K 1.39(2) . ?
C15K C16K 1.397(19) . ?
C16K C17K 1.377(19) . ?
C16K C19K 1.430(19) . ?
C17K C18K 1.367(19) . ?
S9 O34 1.388(13) . ?
S9 O35 1.422(14) . ?
S9 O33 1.446(14) . ?
S9 C59 1.750(17) . ?
S10 O37 1.401(13) . ?
S10 O38 1.450(17) . ?
S10 O39 1.446(16) . ?
S10 C66 1.794(13) . ?
S11 O42 1.458(11) . ?
S11 O43 1.476(10) . ?
S11 C73 1.741(12) . ?
S12 O47 1.423(9) . ?
S12 O46 1.432(11) . ?
S12 O45 1.462(12) . ?
S12 C80 1.772(13) . ?
S13 O50 1.389(13) . ?
S13 O51 1.413(15) . ?
S13 O49 1.462(14) . ?
S13 C87 1.762(15) . ?
S14 O55 1.443(14) . ?
S14 O54A 1.459(16) . ?
S14 O53A 1.459(18) . ?
S14 O55A 1.459(18) . ?
S14 O54 1.461(15) . ?
S14 O53 1.485(14) . ?
S14 C95 1.778(18) . ?
S15 O57 1.430(11) . ?
S15 O58 1.457(14) . ?
S15 O59 1.480(14) . ?
S15 C101 1.781(15) . ?
S16 O61 1.427(12) . ?
S16 O63 1.447(11) . ?
S16 O62 1.464(10) . ?
S16 C108 1.792(17) . ?
O36 C62 1.320(18) . ?
O40 C69 1.363(14) . ?
O44 C76 1.378(14) . ?
O48 C83 1.368(15) . ?
O52 C90 1.381(15) . ?
O56 C97 1.345(16) . ?
O60 C104 1.369(15) . ?
O64 C111 1.373(19) . ?
C57 C58 1.39(2) . ?
C57 C62 1.42(2) . ?
C57 C112 1.523(18) . ?
C58 C59 1.373(18) . ?
C59 C60 1.38(2) . ?
C60 C61 1.42(2) . ?
C61 C62 1.452(19) . ?
C61 C63 1.50(2) . ?
C63 C64 1.537(18) . ?
C64 C65 1.358(18) . ?
C64 C69 1.381(19) . ?
C65 C66 1.42(2) . ?
C66 C67 1.358(19) . ?
C67 C68 1.367(17) . ?
C68 C69 1.39(2) . ?
C68 C70 1.564(19) . ?
C70 C71 1.53(2) . ?
C71 C72 1.359(16) . ?
C71 C76 1.361(18) . ?
C72 C73 1.406(18) . ?
C73 C74 1.392(17) . ?
C74 C75 1.371(17) . ?
C75 C76 1.44(2) . ?
C75 C77 1.510(18) . ?
C77 C78 1.487(19) . ?
C78 C79 1.413(17) . ?
C78 C83 1.44(2) . ?
C79 C80 1.367(18) . ?
C80 C81 1.402(19) . ?
C81 C82 1.355(18) . ?
C82 C83 1.36(2) . ?
C82 C84 1.475(19) . ?
C84 C85 1.516(18) . ?
C85 C90 1.37(2) . ?
C85 C86 1.384(18) . ?
C86 C87 1.419(19) . ?
C87 C88 1.362(19) . ?
C88 C89 1.376(19) . ?
C89 C90 1.342(19) . ?
C89 C91 1.572(19) . ?
C91 C92 1.57(2) . ?
C92 C97 1.39(2) . ?
C92 C93 1.42(2) . ?
C93 C95 1.40(2) . ?
C94 C96 1.40(2) . ?
C94 C95 1.41(3) . ?
C96 C97 1.35(2) . ?
C96 C98 1.52(2) . ?
C98 C99 1.55(2) . ?
C99 C104 1.36(2) . ?
C99 C100 1.387(19) . ?
C100 C101 1.41(2) . ?
C101 C102 1.31(2) . ?
C102 C103 1.353(17) . ?
C103 C104 1.37(2) . ?
C103 C105 1.444(19) . ?
C105 C106 1.530(19) . ?
C106 C111 1.398(19) . ?
C106 C107 1.42(2) . ?
C107 C108 1.393(19) . ?
C108 C109 1.374(19) . ?
C109 C110 1.40(2) . ?
C110 C111 1.37(2) . ?
C110 C112 1.505(17) . ?
S1 O2 1.396(14) . ?
S1 O3 1.446(11) . ?
S1 O1 1.474(13) . ?
S1 C3 1.768(15) . ?
S3 O11 1.32(4) . ?
S3 O9 1.54(6) . ?
S3 C17 1.78(3) . ?
S3 O10 1.85(12) . ?
S3A O11A 1.37(3) . ?
S3A O9A 1.38(3) . ?
S3A O10A 1.42(3) . ?
S3A C17 1.82(2) . ?
S4 O15 1.364(18) . ?
S4 O13 1.37(2) . ?
S4 O14 1.410(18) . ?
S4 C24 1.765(14) . ?
S5 O17A 1.04(4) . ?
S5 O19 1.479(11) . ?
S5 O18 1.484(12) . ?
S5 O19A 1.487(18) . ?
S5 O18A 1.491(17) . ?
S5 O17 1.493(14) . ?
S5 C31 1.776(17) . ?
S6 O22 1.27(2) . ?
S6 O21A 1.39(2) . ?
S6 O23 1.393(19) . ?
S6 O22A 1.59(3) . ?
S6 O21 1.60(2) . ?
S6 O23A 1.63(3) . ?
S6 C38 1.717(17) . ?
S7 O27 1.427(10) . ?
S7 O25 1.456(9) . ?
S7 O26 1.463(12) . ?
S7 C45 1.725(13) . ?
S8 O30 1.461(11) . ?
S8 O31 1.471(10) . ?
S8 O29 1.475(10) . ?
S8 C52 1.780(12) . ?
O4 C6 1.372(15) . ?
S2 O6 1.35(2) . ?
S2 O7A 1.42(4) . ?
S2 O5 1.44(2) . ?
S2 O7 1.47(3) . ?
S2 O6A 1.50(3) . ?
S2 O5A 1.52(3) . ?
S2 C10 1.771(14) . ?
O8 C13 1.369(15) . ?
O12 C20 1.420(18) . ?
O16 C27 1.373(16) . ?
O20 C34 1.371(19) . ?
O24 C41 1.331(19) . ?
O28 C48 1.385(13) . ?
O32 C55 1.378(15) . ?
C1 C6 1.387(18) . ?
C1 C2 1.420(18) . ?
C1 C56 1.529(18) . ?
C2 C3 1.353(19) . ?
C3 C4 1.388(19) . ?
C4 C5 1.387(18) . ?
C5 C6 1.428(19) . ?
C5 C7 1.502(17) . ?
C7 C8 1.552(19) . ?
C8 C9 1.378(18) . ?
C8 C13 1.388(19) . ?
C9 C10 1.40(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.41(2) . ?
C12 C14 1.55(2) . ?
C14 C15 1.47(2) . ?
C15 C16 1.37(2) . ?
C15 C20 1.40(2) . ?
C16 C17 1.43(3) . ?
C17 C18 1.28(3) . ?
C18 C19 1.41(2) . ?
C19 C20 1.38(2) . ?
C19 C21 1.61(3) . ?
C21 C22 1.54(2) . ?
C22 C27 1.39(2) . ?
C22 C23 1.409(19) . ?
C23 C24 1.39(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.393(19) . ?
C26 C27 1.39(2) . ?
C26 C28 1.500(19) . ?
C28 C29 1.55(2) . ?
C29 C30 1.38(2) . ?
C29 C34 1.42(2) . ?
C30 C31 1.36(2) . ?
C31 C32 1.44(2) . ?
C32 C33 1.32(2) . ?
C33 C34 1.33(2) . ?
C33 C35 1.57(2) . ?
C35 C36 1.503(18) . ?
C36 C41 1.40(2) . ?
C36 C37 1.44(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.369(19) . ?
C39 C40 1.41(2) . ?
C40 C41 1.420(17) . ?
C40 C42 1.476(18) . ?
C42 C43 1.527(17) . ?
C43 C44 1.369(16) . ?
C43 C48 1.384(18) . ?
C44 C45 1.394(17) . ?
C45 C46 1.394(18) . ?
C46 C47 1.397(16) . ?
C47 C48 1.376(18) . ?
C47 C49 1.561(18) . ?
C49 C50 1.55(2) . ?
C50 C51 1.392(18) . ?
C50 C55 1.403(19) . ?
C51 C52 1.386(19) . ?
C52 C53 1.354(16) . ?
C53 C54 1.383(17) . ?
C54 C55 1.35(2) . ?
C54 C56 1.541(18) . ?
