#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:14:10 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303703 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575748.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_1575748
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(C2 H6 O), 48.3(H2 O)'
_chemical_formula_sum            'C268 H396.58 N32 O130.29 S16'
_chemical_formula_weight         6664.32
_chemical_name_common
'p-sulfonato-calix[8]arene/ pentamidine / ethanol 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
;
2025-08-22 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.332(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.9061(5)
_cell_length_b                   41.7359(5)
_cell_length_c                   46.4819(7)
_cell_measurement_reflns_used    70991
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      68.977
_cell_measurement_theta_min      2.139
_cell_volume                     65588.7(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1667
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            637017
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.939
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.47537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       prism
_exptl_crystal_F_000             28215
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4340
_refine_ls_number_reflns         57878
_refine_ls_number_restraints     2852
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1851P)²+82.6691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30121
_reflns_number_total             57878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00666j1.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 1575742--1575748.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575748
_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.
;
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
O6W O 0.2005(7) 0.7013(6) 0.2819(5) 0.123(7) Uiso 0.25 1 d . . P . .
O7W O 0.6393(9) 0.4785(8) 0.1917(7) 0.161(10) Uiso 0.25 1 d . . P . .
O1S O 0.21157(15) 0.72088(10) 0.23371(11) 0.0946(13) Uani 1 1 d D . . . .
H1S H 0.214991 0.721927 0.251774 0.142 Uiso 1 1 calc R U . . .
C2S C 0.2225(2) 0.68960(15) 0.22428(17) 0.094(2) Uani 1 1 d D . . . .
H2S1 H 0.210870 0.672883 0.236155 0.113 Uiso 1 1 calc R U . . .
H2S2 H 0.251635 0.687159 0.226041 0.113 Uiso 1 1 calc R U . . .
C3S C 0.2066(2) 0.68645(15) 0.19273(17) 0.100(2) Uani 1 1 d . . . . .
H3S1 H 0.178165 0.690949 0.191051 0.149 Uiso 1 1 calc R U . . .
H3S2 H 0.211245 0.664618 0.185985 0.149 Uiso 1 1 calc R U . . .
H3S3 H 0.220243 0.701754 0.180937 0.149 Uiso 1 1 calc R U . . .
C2I C 0.5213(2) 0.75740(15) 0.02797(17) 0.097(2) Uani 1 1 d D . . . .
H2I1 H 0.526891 0.738642 0.015897 0.116 Uiso 1 1 calc R U . A 1
H2I2 H 0.492269 0.759252 0.028711 0.116 Uiso 1 1 calc R U . A 1
C1I C 0.5404(3) 0.75318(16) 0.05761(16) 0.100(2) Uani 1 1 d . . . . .
H1I1 H 0.530186 0.733745 0.066239 0.150 Uiso 1 1 calc R U . . .
H1I2 H 0.569108 0.751238 0.056672 0.150 Uiso 1 1 calc R U . . .
H1I3 H 0.534602 0.771779 0.069442 0.150 Uiso 1 1 calc R U . . .
O1I O 0.5371(3) 0.78664(19) 0.0155(2) 0.088(2) Uani 0.5 1 d D . P B 1
H1I H 0.547634 0.782040 0.000281 0.132 Uiso 0.5 1 calc R U P B 1
O2I O 0.5212(4) 0.7262(2) 0.0126(3) 0.127(4) Uani 0.5 1 d D . P B 2
H2I H 0.529669 0.711769 0.024089 0.190 Uiso 0.5 1 calc R U P B 2
N1X N 0.4281(3) 0.63642(15) 0.1586(2) 0.151(3) Uani 1 1 d D . . . .
H1X1 H 0.428107 0.623064 0.173225 0.181 Uiso 1 1 calc R U . . .
H1X2 H 0.426832 0.628998 0.140813 0.181 Uiso 1 1 calc R U . . .
N2X N 0.4320(2) 0.67877(14) 0.19026(16) 0.115(2) Uani 1 1 d D . . . .
H2X1 H 0.431972 0.665056 0.204632 0.138 Uiso 1 1 calc R U . . .
H2X2 H 0.433333 0.699476 0.193791 0.138 Uiso 1 1 calc R U . . .
N3X N 0.59268(18) 0.85900(13) 0.26278(13) 0.0971(17) Uani 1 1 d D . . . .
H3X1 H 0.613108 0.861729 0.275379 0.116 Uiso 1 1 calc R U . . .
H3X2 H 0.579137 0.841001 0.262629 0.116 Uiso 1 1 calc R U . . .
N4X N 0.60288(18) 0.90862(13) 0.24463(14) 0.1014(19) Uani 1 1 d D . . . .
H4X1 H 0.623253 0.911084 0.257324 0.122 Uiso 1 1 calc R U . . .
H4X2 H 0.596268 0.924050 0.232290 0.122 Uiso 1 1 calc R U . . .
O1X O 0.43294(18) 0.75422(15) 0.07049(12) 0.1153(17) Uani 1 1 d D . . . .
O2X O 0.46549(19) 0.86726(13) 0.15297(13) 0.126(2) Uani 1 1 d D . . . .
C1X C 0.4301(3) 0.66828(16) 0.1634(2) 0.115(3) Uani 1 1 d D . . . .
C2X C 0.4289(2) 0.69044(16) 0.13905(16) 0.098(2) Uani 1 1 d D . . . .
C3X C 0.4165(2) 0.72211(15) 0.14182(18) 0.100(2) Uani 1 1 d D . . . .
H3X H 0.407155 0.728874 0.159585 0.120 Uiso 1 1 calc R U . . .
C4X C 0.4175(2) 0.74391(17) 0.11954(16) 0.094(2) Uani 1 1 d D . . . .
H4X H 0.409326 0.765410 0.122127 0.112 Uiso 1 1 calc R U . . .
C5X C 0.4307(2) 0.73418(19) 0.09328(17) 0.100(2) Uani 1 1 d D . . . .
C6X C 0.4424(3) 0.7026(2) 0.08976(19) 0.114(3) Uani 1 1 d D . . . .
H6X H 0.451585 0.695907 0.071899 0.137 Uiso 1 1 calc R U . . .
C7X C 0.4409(2) 0.68070(19) 0.11237(19) 0.109(3) Uani 1 1 d D . . . .
H7X H 0.448060 0.658988 0.109548 0.131 Uiso 1 1 calc R U . . .
C8X C 0.4227(3) 0.78743(19) 0.07352(18) 0.110(2) Uani 1 1 d D . . . .
H8X1 H 0.398947 0.789034 0.084596 0.133 Uiso 1 1 calc R U . . .
H8X2 H 0.416001 0.796706 0.054162 0.133 Uiso 1 1 calc R U . . .
C9X C 0.4551(3) 0.8062(2) 0.0883(2) 0.116(3) Uani 1 1 d D . . . .
H9X1 H 0.477709 0.806851 0.076049 0.139 Uiso 1 1 calc R U . . .
H9X2 H 0.464065 0.795358 0.106615 0.139 Uiso 1 1 calc R U . . .
C10X C 0.4422(3) 0.8410(2) 0.0950(2) 0.126(3) Uani 1 1 d D . . . .
H10A H 0.466077 0.854562 0.098440 0.151 Uiso 1 1 calc R U . . .
H10B H 0.426385 0.849724 0.077979 0.151 Uiso 1 1 calc R U . . .
C11X C 0.4183(3) 0.8425(2) 0.12087(18) 0.118(3) Uani 1 1 d D . . . .
H11A H 0.404041 0.863204 0.120612 0.142 Uiso 1 1 calc R U . . .
H11B H 0.398154 0.825250 0.119209 0.142 Uiso 1 1 calc R U . . .
C12X C 0.4418(2) 0.83912(18) 0.14937(18) 0.107(2) Uani 1 1 d D . . . .
H12A H 0.424003 0.837215 0.165191 0.129 Uiso 1 1 calc R U . . .
H12B H 0.458791 0.819808 0.149430 0.129 Uiso 1 1 calc R U . . .
C13X C 0.4922(2) 0.86899(17) 0.17630(18) 0.106(2) Uani 1 1 d D . . . .
C14X C 0.4982(2) 0.84616(15) 0.19754(16) 0.093(2) Uani 1 1 d D . . . .
H14X H 0.482529 0.827285 0.196855 0.111 Uiso 1 1 calc R U . . .
C15X C 0.5267(2) 0.85052(14) 0.21961(16) 0.0902(19) Uani 1 1 d D . . . .
H15X H 0.530500 0.834463 0.234049 0.108 Uiso 1 1 calc R U . . .
C16X C 0.5501(2) 0.87749(14) 0.22150(15) 0.0872(18) Uani 1 1 d D . . . .
C17X C 0.5448(4) 0.8998(2) 0.1998(2) 0.174(6) Uani 1 1 d D . . . .
H17X H 0.561223 0.918290 0.200334 0.209 Uiso 1 1 calc R U . . .
C18X C 0.5162(4) 0.8960(2) 0.1772(3) 0.174(6) Uani 1 1 d D . . . .
H18X H 0.512949 0.911710 0.162396 0.209 Uiso 1 1 calc R U . . .
C19X C 0.5823(2) 0.88191(14) 0.24410(15) 0.0868(18) Uani 1 1 d D . . . .
N1Y N 0.6452(4) 0.5353(3) 0.1679(3) 0.220(6) Uani 1 1 d . . . . .
H1Y1 H 0.650606 0.515387 0.172937 0.263 Uiso 1 1 calc R U . . .
H1Y2 H 0.655723 0.543772 0.152925 0.263 Uiso 1 1 calc R U . . .
N2Y N 0.6057(3) 0.5392(2) 0.2053(3) 0.197(5) Uani 1 1 d . . . . .
H2Y1 H 0.611454 0.519187 0.210037 0.236 Uiso 1 1 calc R U . . .
H2Y2 H 0.589665 0.550295 0.215464 0.236 Uiso 1 1 calc R U . . .
N3Y N 0.7247(2) 0.90768(14) 0.18605(16) 0.117(2) Uani 1 1 d . . . . .
H3Y1 H 0.741237 0.923841 0.185117 0.141 Uiso 1 1 calc R U . . .
H3Y2 H 0.733264 0.889105 0.192976 0.141 Uiso 1 1 calc R U . . .
N4Y N 0.67576(17) 0.93964(11) 0.16686(11) 0.0834(15) Uani 1 1 d . . . . .
H4Y1 H 0.693126 0.955251 0.166260 0.100 Uiso 1 1 calc R U . . .
H4Y2 H 0.650917 0.942945 0.160679 0.100 Uiso 1 1 calc R U . . .
O1Y O 0.5758(2) 0.6762(2) 0.14760(16) 0.153(3) Uani 1 1 d . . . . .
O2Y O 0.58130(17) 0.80733(12) 0.17275(11) 0.1048(15) Uani 1 1 d . . . . .
C1Y C 0.6213(5) 0.5525(3) 0.1828(4) 0.183(6) Uani 1 1 d . . . . .
C2Y C 0.6078(4) 0.5851(3) 0.1744(3) 0.146(4) Uani 1 1 d . . . . .
C3Y C 0.5711(4) 0.5957(3) 0.1797(3) 0.164(5) Uani 1 1 d . . . . .
H3Y H 0.553809 0.581777 0.189019 0.197 Uiso 1 1 calc R U . . .
C4Y C 0.5583(4) 0.6262(4) 0.1719(3) 0.152(5) Uani 1 1 d . . . . .
H4Y H 0.533076 0.634182 0.176037 0.183 Uiso 1 1 calc R U . . .
C5Y C 0.5854(5) 0.6447(3) 0.1573(3) 0.151(5) Uani 1 1 d . . . . .
C6Y C 0.6228(4) 0.6342(3) 0.1528(2) 0.135(3) Uani 1 1 d . . . . .
H6Y H 0.640557 0.648073 0.143997 0.162 Uiso 1 1 calc R U . . .
C7Y C 0.6350(4) 0.6038(3) 0.1610(3) 0.154(4) Uani 1 1 d . . . . .
H7Y H 0.660562 0.596085 0.157655 0.185 Uiso 1 1 calc R U . . .
C8Y C 0.5389(5) 0.6885(4) 0.1530(3) 0.183(6) Uani 1 1 d . . . . .
H8Y1 H 0.536869 0.689286 0.174159 0.220 Uiso 1 1 calc R U . . .
H8Y2 H 0.518147 0.673878 0.144724 0.220 Uiso 1 1 calc R U . . .
C9Y C 0.5318(5) 0.7200(4) 0.1414(3) 0.180(5) Uani 1 1 d . . . . .
H9Y1 H 0.532942 0.718799 0.120161 0.216 Uiso 1 1 calc R U . . .
H9Y2 H 0.504598 0.726415 0.145159 0.216 Uiso 1 1 calc R U . . .
C10Y C 0.5571(5) 0.7438(4) 0.1515(3) 0.188(6) Uani 1 1 d . . . . .
H10C H 0.554790 0.761822 0.137685 0.226 Uiso 1 1 calc R U . . .
H10D H 0.584456 0.735469 0.151620 0.226 Uiso 1 1 calc R U . . .
C11Y C 0.5510(3) 0.7572(3) 0.1823(2) 0.133(3) Uani 1 1 d . . . . .
H11C H 0.525039 0.768183 0.182022 0.159 Uiso 1 1 calc R U . . .
H11D H 0.550911 0.739323 0.196229 0.159 Uiso 1 1 calc R U . . .
C12Y C 0.5840(3) 0.7809(2) 0.1918(2) 0.123(3) Uani 1 1 d . . . . .
H12C H 0.580950 0.788135 0.211796 0.147 Uiso 1 1 calc R U . . .
H12D H 0.610096 0.770414 0.191238 0.147 Uiso 1 1 calc R U . . .
C13Y C 0.6083(2) 0.83131(16) 0.17562(15) 0.0897(19) Uani 1 1 d . . . . .
C14Y C 0.6408(3) 0.8325(2) 0.1949(2) 0.125(3) Uani 1 1 d . . . . .
H14Y H 0.646346 0.814916 0.207561 0.150 Uiso 1 1 calc R U . . .
C15Y C 0.6662(3) 0.8594(2) 0.1962(2) 0.129(3) Uani 1 1 d . . . . .
H15Y H 0.687753 0.860370 0.210462 0.155 Uiso 1 1 calc R U . . .
C16Y C 0.6596(2) 0.88415(14) 0.17680(13) 0.0781(16) Uani 1 1 d . . . . .
C17Y C 0.6269(3) 0.88287(17) 0.15764(16) 0.104(2) Uani 1 1 d . . . . .
H17Y H 0.620922 0.900436 0.145059 0.125 Uiso 1 1 calc R U . . .
C18Y C 0.6028(3) 0.85682(19) 0.15641(17) 0.112(3) Uani 1 1 d . . . . .
H18Y H 0.581493 0.855961 0.141943 0.134 Uiso 1 1 calc R U . . .
C19Y C 0.6870(2) 0.91131(16) 0.17703(14) 0.0838(17) Uani 1 1 d . . . . .
N1N N 0.1510(2) 0.89357(16) 0.0125(2) 0.130(3) Uani 1 1 d . . . . .
H1N1 H 0.144403 0.912297 0.004911 0.156 Uiso 1 1 calc R U . . .
H1N2 H 0.164694 0.879873 0.002893 0.156 Uiso 1 1 calc R U . . .
N2N N 0.1201(3) 0.90587(18) 0.05298(18) 0.135(3) Uani 1 1 d . . . . .
H2N1 H 0.113228 0.924724 0.045764 0.163 Uiso 1 1 calc R U . . .
H2N2 H 0.113331 0.900355 0.070193 0.163 Uiso 1 1 calc R U . . .
N3N N 0.02790(14) 0.52916(11) 0.07200(11) 0.0736(13) Uani 1 1 d . . . . .
H3N1 H 0.010792 0.513432 0.073083 0.088 Uiso 1 1 calc R U . . .
H3N2 H 0.021723 0.546049 0.061260 0.088 Uiso 1 1 calc R U . . .
N4N N 0.07269(15) 0.50256(10) 0.10260(10) 0.0715(12) Uani 1 1 d . . . . .
H4N1 H 0.055935 0.486618 0.103924 0.086 Uiso 1 1 calc R U . . .
H4N2 H 0.096114 0.501781 0.112123 0.086 Uiso 1 1 calc R U . . .
O2N O 0.16719(15) 0.63146(12) 0.07898(14) 0.1165(18) Uani 1 1 d . . . . .
C1N C 0.1404(3) 0.8861(2) 0.0381(2) 0.117(3) Uani 1 1 d . . . . .
C2N C 0.1536(3) 0.85459(19) 0.0510(2) 0.106(2) Uani 1 1 d . . . . .
C3N C 0.1286(3) 0.8381(2) 0.06881(19) 0.112(3) Uani 1 1 d . . . . .
H3N H 0.103847 0.847030 0.072766 0.134 Uiso 1 1 calc R U . . .
C4N C 0.1403(3) 0.8087(2) 0.08060(18) 0.112(3) Uani 1 1 d . . . . .
H4N H 0.123590 0.797155 0.092464 0.135 Uiso 1 1 calc R U . . .
C5N C 0.1778(3) 0.7961(2) 0.0745(2) 0.118(3) Uani 1 1 d . . . . .
C6N C 0.2018(3) 0.8123(2) 0.0577(2) 0.121(3) Uani 1 1 d . . . . .
H6N H 0.226982 0.803835 0.054214 0.145 Uiso 1 1 calc R U . . .
C7N C 0.1894(3) 0.8415(2) 0.0453(2) 0.126(3) Uani 1 1 d . . . . .
H7N H 0.205838 0.852380 0.032828 0.151 Uiso 1 1 calc R U . . .
C13N C 0.1416(2) 0.60655(15) 0.08128(15) 0.0850(18) Uani 1 1 d . . . . .
C14N C 0.1159(2) 0.59913(15) 0.05751(15) 0.0876(19) Uani 1 1 d . . . . .
H14N H 0.115721 0.611633 0.040422 0.105 Uiso 1 1 calc R U . . .
C15N C 0.09056(19) 0.57318(14) 0.05910(14) 0.0796(17) Uani 1 1 d . . . . .
H15N H 0.072533 0.568215 0.043075 0.096 Uiso 1 1 calc R U . . .
C16N C 0.09116(17) 0.55411(13) 0.08413(13) 0.0691(14) Uani 1 1 d . . . . .
C17N C 0.11751(17) 0.56192(13) 0.10752(12) 0.0687(14) Uani 1 1 d . . . . .
H17N H 0.118154 0.549331 0.124583 0.082 Uiso 1 1 calc R U . . .
C18N C 0.14274(18) 0.58782(13) 0.10614(14) 0.0769(16) Uani 1 1 d . . . . .
H18N H 0.160820 0.592839 0.122125 0.092 Uiso 1 1 calc R U . . .
C19N C 0.06278(17) 0.52742(12) 0.08647(12) 0.0668(14) Uani 1 1 d . . . . .
O1N O 0.1964(4) 0.7664(3) 0.0827(2) 0.093(3) Uani 0.619(10) 1 d D . P C 1
C8N C 0.1739(4) 0.7468(3) 0.1011(3) 0.086(3) Uani 0.619(10) 1 d D . P C 1
H8N1 H 0.147321 0.742233 0.091606 0.103 Uiso 0.619(10) 1 calc R U P C 1
H8N2 H 0.170569 0.757906 0.119583 0.103 Uiso 0.619(10) 1 calc R U P C 1
C9N C 0.1970(4) 0.7158(4) 0.1064(3) 0.089(4) Uani 0.619(10) 1 d D . P C 1
H9N1 H 0.223600 0.721124 0.115407 0.106 Uiso 0.619(10) 1 calc R U P C 1
H9N2 H 0.183462 0.702595 0.120347 0.106 Uiso 0.619(10) 1 calc R U P C 1
C10N C 0.2020(4) 0.6957(3) 0.0796(3) 0.086(4) Uani 0.619(10) 1 d D . P C 1
H101 H 0.216840 0.708368 0.066012 0.103 Uiso 0.619(10) 1 calc R U P C 1
H102 H 0.175585 0.691011 0.070081 0.103 Uiso 0.619(10) 1 calc R U P C 1
C11N C 0.2237(4) 0.6643(2) 0.0861(3) 0.097(4) Uani 0.619(10) 1 d D . P C 1
H110 H 0.234537 0.656506 0.068127 0.116 Uiso 0.619(10) 1 calc R U P C 1
H111 H 0.246318 0.668324 0.100341 0.116 Uiso 0.619(10) 1 calc R U P C 1
C12N C 0.1983(3) 0.6384(3) 0.0975(3) 0.094(4) Uani 0.619(10) 1 d D . P C 1
H120 H 0.214427 0.618895 0.101163 0.112 Uiso 0.619(10) 1 calc R U P C 1
H121 H 0.188722 0.645518 0.116033 0.112 Uiso 0.619(10) 1 calc R U P C 1
O1H O 0.1765(6) 0.7687(5) 0.0926(5) 0.113(7) Uani 0.381(10) 1 d D . P C 2
C8H C 0.2151(7) 0.7543(6) 0.0914(7) 0.105(9) Uani 0.381(10) 1 d D . P C 2
H8H1 H 0.235889 0.769070 0.099398 0.126 Uiso 0.381(10) 1 calc R U P C 2
H8H2 H 0.220119 0.749272 0.071176 0.126 Uiso 0.381(10) 1 calc R U P C 2
C9H C 0.2152(9) 0.7236(6) 0.1092(6) 0.116(10) Uani 0.381(10) 1 d D . P C 2
H9H1 H 0.242330 0.714647 0.110454 0.140 Uiso 0.381(10) 1 calc R U P C 2
H9H2 H 0.209045 0.729305 0.129081 0.140 Uiso 0.381(10) 1 calc R U P C 2
C10H C 0.1871(8) 0.6979(6) 0.0984(6) 0.125(10) Uani 0.381(10) 1 d D . P C 2
H200 H 0.160971 0.707857 0.093633 0.149 Uiso 0.381(10) 1 calc R U P C 2
H201 H 0.184107 0.682568 0.114344 0.149 Uiso 0.381(10) 1 calc R U P C 2
C11H C 0.1981(8) 0.6789(6) 0.0722(6) 0.111(9) Uani 0.381(10) 1 d D . P C 2
H113 H 0.201449 0.693894 0.056022 0.133 Uiso 0.381(10) 1 calc R U P C 2
H114 H 0.223796 0.668063 0.076827 0.133 Uiso 0.381(10) 1 calc R U P C 2
C12H C 0.1675(6) 0.6543(4) 0.0628(4) 0.089(6) Uani 0.381(10) 1 d D . P C 2
H140 H 0.141093 0.664514 0.061536 0.107 Uiso 0.381(10) 1 calc R U P C 2
H122 H 0.172569 0.646592 0.043254 0.107 Uiso 0.381(10) 1 calc R U P C 2
S71 S 0.3275(3) 0.85150(18) 0.03609(17) 0.0803(18) Uani 0.561(5) 1 d . . P D 1
O251 O 0.3457(3) 0.8790(4) 0.0509(4) 0.126(6) Uani 0.561(5) 1 d . . P D 1
O271 O 0.3076(3) 0.82663(19) 0.0508(2) 0.094(3) Uani 0.561(5) 1 d . . P D 1
O261 O 0.2971(3) 0.8649(2) 0.0139(2) 0.101(3) Uani 0.561(5) 1 d . . P D 1
O2WM O 0.3394(3) 0.8256(2) 0.16395(19) 0.085(2) Uiso 0.561(5) 1 d . . P D 1
N1M N 0.3127(7) 0.7963(6) 0.1063(4) 0.130(9) Uani 0.561(5) 1 d . U P D 1
H1M1 H 0.312110 0.810095 0.091948 0.156 Uiso 0.561(5) 1 calc R U P D 1
H1M2 H 0.314529 0.803146 0.124226 0.156 Uiso 0.561(5) 1 calc R U P D 1
N2M N 0.3083(3) 0.7616(2) 0.0745(2) 0.079(2) Uani 0.561(5) 1 d . U P D 1
H2M1 H 0.307874 0.776551 0.061158 0.095 Uiso 0.561(5) 1 calc R U P D 1
H2M2 H 0.306890 0.741261 0.069511 0.095 Uiso 0.561(5) 1 calc R U P D 1
N3M N 0.1661(5) 0.5765(3) -0.0029(3) 0.115(4) Uani 0.561(5) 1 d . . P D 1
H3M1 H 0.147391 0.573467 -0.016735 0.137 Uiso 0.561(5) 1 calc R U P D 1
H3M2 H 0.181329 0.593631 -0.003113 0.137 Uiso 0.561(5) 1 calc R U P D 1
N4M N 0.1483(3) 0.5283(2) 0.0196(2) 0.081(3) Uani 0.561(5) 1 d . . P D 1
H4M1 H 0.129479 0.524964 0.005836 0.097 Uiso 0.561(5) 1 calc R U P D 1
H4M2 H 0.152129 0.514404 0.033804 0.097 Uiso 0.561(5) 1 calc R U P D 1
O1M O 0.3117(3) 0.6813(2) 0.19204(18) 0.088(2) Uani 0.561(5) 1 d . U P D 1
O2M O 0.2831(4) 0.5736(3) 0.1114(3) 0.138(4) Uani 0.561(5) 1 d . U P D 1
C1M C 0.3110(3) 0.7695(3) 0.1016(3) 0.071(3) Uani 0.561(5) 1 d . U P D 1
C2M C 0.3108(5) 0.7460(3) 0.1236(3) 0.077(4) Uani 0.561(5) 1 d . U P D 1
C3M C 0.3225(7) 0.7145(3) 0.1191(4) 0.080(4) Uani 0.561(5) 1 d . U P D 1
H3M H 0.329424 0.707882 0.100570 0.096 Uiso 0.561(5) 1 calc R U P D 1
C4M C 0.3240(9) 0.6920(4) 0.1427(5) 0.095(6) Uani 0.561(5) 1 d . U P D 1
H4M H 0.333292 0.670795 0.140204 0.113 Uiso 0.561(5) 1 calc R U P D 1
C5M C 0.3120(9) 0.7014(4) 0.1682(4) 0.082(4) Uani 0.561(5) 1 d . U P D 1
C6M C 0.2989(5) 0.7326(3) 0.1728(3) 0.078(4) Uani 0.561(5) 1 d . U P D 1
H6M H 0.289782 0.738456 0.190889 0.094 Uiso 0.561(5) 1 calc R U P D 1
C7M C 0.2994(4) 0.7544(3) 0.1512(3) 0.077(3) Uani 0.561(5) 1 d . U P D 1
H7M H 0.291885 0.775918 0.154803 0.092 Uiso 0.561(5) 1 calc R U P D 1
C8M C 0.3242(4) 0.6471(3) 0.1885(3) 0.090(4) Uani 0.561(5) 1 d D U P D 1
H8M1 H 0.332137 0.637694 0.207607 0.108 Uiso 0.561(5) 1 calc R U P D 1
H8M2 H 0.347199 0.646204 0.176611 0.108 Uiso 0.561(5) 1 calc R U P D 1
C9M C 0.2895(4) 0.6278(3) 0.1737(3) 0.100(4) Uani 0.561(5) 1 d D U P D 1
H9M1 H 0.267260 0.626599 0.186327 0.120 Uiso 0.561(5) 1 calc R U P D 1
H9M2 H 0.279939 0.637898 0.155227 0.120 Uiso 0.561(5) 1 calc R U P D 1
C10M C 0.3060(6) 0.5948(4) 0.1687(4) 0.108(5) Uani 0.561(5) 1 d D U P D 1
H10E H 0.283574 0.579775 0.164860 0.130 Uiso 0.561(5) 1 calc R U P D 1
H10F H 0.321069 0.587641 0.186579 0.130 Uiso 0.561(5) 1 calc R U P D 1
C11M C 0.3327(6) 0.5924(4) 0.1439(4) 0.114(5) Uani 0.561(5) 1 d D U P D 1
H11E H 0.343099 0.570255 0.143005 0.136 Uiso 0.561(5) 1 calc R U P D 1
H11F H 0.355479 0.607020 0.147637 0.136 Uiso 0.561(5) 1 calc R U P D 1
C12M C 0.3109(5) 0.6009(4) 0.1151(4) 0.135(6) Uani 0.561(5) 1 d D U P D 1
H12E H 0.296723 0.621554 0.116021 0.162 Uiso 0.561(5) 1 calc R U P D 1
H12F H 0.329048 0.601727 0.099390 0.162 Uiso 0.561(5) 1 calc R U P D 1
C13M C 0.2576(5) 0.5712(3) 0.0890(3) 0.107(5) Uani 0.561(5) 1 d . . P D 1
C14M C 0.2595(6) 0.5895(4) 0.0632(4) 0.121(6) Uani 0.561(5) 1 d . . P D 1
H14M H 0.279837 0.604903 0.061645 0.145 Uiso 0.561(5) 1 calc R U P D 1
C15M C 0.2306(6) 0.5843(3) 0.0399(5) 0.094(5) Uani 0.561(5) 1 d . . P D 1
H15M H 0.230893 0.596797 0.022830 0.113 Uiso 0.561(5) 1 calc R U P D 1
C16M C 0.2019(4) 0.5610(3) 0.0423(3) 0.097(4) Uani 0.561(5) 1 d . . P D 1
C17M C 0.2034(7) 0.5440(4) 0.0677(4) 0.118(6) Uani 0.561(5) 1 d . . P D 1
H17M H 0.183796 0.527983 0.069397 0.141 Uiso 0.561(5) 1 calc R U P D 1
C18M C 0.2300(7) 0.5481(7) 0.0906(6) 0.093(8) Uani 0.561(5) 1 d . . P D 1
H18M H 0.229414 0.534982 0.107276 0.112 Uiso 0.561(5) 1 calc R U P D 1
C19M C 0.1717(5) 0.5549(4) 0.0189(3) 0.108(5) Uani 0.561(5) 1 d . . P D 1
O3WZ O 0.2848(7) 0.7561(5) 0.0565(5) 0.190(8) Uiso 0.439(5) 1 d . . P D 2
O5WZ O 0.1819(8) 0.5076(7) 0.0137(6) 0.232(10) Uiso 0.439(5) 1 d . . P D 2
N1Z N 0.3372(5) 0.8106(4) 0.1477(4) 0.138(6) Uani 0.439(5) 1 d D U P D 2
H1Z1 H 0.335076 0.830876 0.142498 0.166 Uiso 0.439(5) 1 calc R U P D 2
H1Z2 H 0.347147 0.805612 0.165155 0.166 Uiso 0.439(5) 1 calc R U P D 2
N2Z N 0.3122(10) 0.8019(4) 0.1051(4) 0.103(8) Uani 0.439(5) 1 d D U P D 2
H2Z1 H 0.312920 0.823008 0.104809 0.124 Uiso 0.439(5) 1 calc R U P D 2
H2Z2 H 0.302898 0.791259 0.089784 0.124 Uiso 0.439(5) 1 calc R U P D 2
N3Z N 0.2385(3) 0.6146(2) 0.0116(2) 0.072(3) Uani 0.439(5) 1 d D . P D 2
H3Z1 H 0.226406 0.624415 -0.003305 0.087 Uiso 0.439(5) 1 calc R U P D 2
H3Z2 H 0.259850 0.622996 0.020490 0.087 Uiso 0.439(5) 1 calc R U P D 2
N4Z N 0.1932(4) 0.5742(3) 0.0081(3) 0.086(4) Uani 0.439(5) 1 d D . P D 2
H4Z1 H 0.180751 0.583630 -0.006811 0.103 Uiso 0.439(5) 1 calc R U P D 2
H4Z2 H 0.184388 0.555853 0.014514 0.103 Uiso 0.439(5) 1 calc R U P D 2
O1Z O 0.3121(6) 0.6640(4) 0.1778(4) 0.155(6) Uani 0.439(5) 1 d D U P D 2
O2Z O 0.2945(3) 0.5333(4) 0.1235(3) 0.139(5) Uani 0.439(5) 1 d D U P D 2
C1Z C 0.3250(7) 0.7866(4) 0.1283(4) 0.134(6) Uani 0.439(5) 1 d D U P D 2
C2Z C 0.3177(9) 0.7539(4) 0.1371(5) 0.110(6) Uani 0.439(5) 1 d D U P D 2
C3Z C 0.3195(13) 0.7258(5) 0.1208(5) 0.109(8) Uani 0.439(5) 1 d D U P D 2
H3Z H 0.321175 0.727446 0.100524 0.131 Uiso 0.439(5) 1 calc R U P D 2
C4Z C 0.3189(13) 0.6952(5) 0.1334(5) 0.106(8) Uani 0.439(5) 1 d D U P D 2
H4Z H 0.321568 0.676603 0.121874 0.127 Uiso 0.439(5) 1 calc R U P D 2
C5Z C 0.3144(16) 0.6923(4) 0.1623(5) 0.114(7) Uani 0.439(5) 1 d D U P D 2
C6Z C 0.3117(9) 0.7201(5) 0.1786(5) 0.112(7) Uani 0.439(5) 1 d D U P D 2
H6Z H 0.308379 0.718664 0.198675 0.135 Uiso 0.439(5) 1 calc R U P D 2
C7Z C 0.3138(8) 0.7491(5) 0.1660(5) 0.114(6) Uani 0.439(5) 1 d D U P D 2
H7Z H 0.312510 0.767506 0.177885 0.137 Uiso 0.439(5) 1 calc R U P D 2
C8Z C 0.3041(11) 0.6357(5) 0.1595(6) 0.182(10) Uani 0.439(5) 1 d D U P D 2
H8Z1 H 0.278841 0.637961 0.147548 0.218 Uiso 0.439(5) 1 calc R U P D 2
H8Z2 H 0.325739 0.632038 0.146652 0.218 Uiso 0.439(5) 1 calc R U P D 2
C9Z C 0.3021(12) 0.6098(5) 0.1804(6) 0.184(10) Uani 0.439(5) 1 d D U P D 2
H9Z1 H 0.278223 0.612297 0.191163 0.220 Uiso 0.439(5) 1 calc R U P D 2
H9Z2 H 0.325632 0.610398 0.194324 0.220 Uiso 0.439(5) 1 calc R U P D 2
C10Z C 0.3005(8) 0.5780(5) 0.1644(7) 0.162(9) Uani 0.439(5) 1 d D U P D 2
H10G H 0.301292 0.560299 0.178611 0.194 Uiso 0.439(5) 1 calc R U P D 2
H10H H 0.275117 0.576485 0.152454 0.194 Uiso 0.439(5) 1 calc R U P D 2
C11Z C 0.3343(7) 0.5738(7) 0.1451(6) 0.177(9) Uani 0.439(5) 1 d D U P D 2
H11G H 0.331038 0.588545 0.128423 0.212 Uiso 0.439(5) 1 calc R U P D 2
H11H H 0.359861 0.578459 0.155996 0.212 Uiso 0.439(5) 1 calc R U P D 2
C12Z C 0.3330(5) 0.5399(7) 0.1352(5) 0.178(9) Uani 0.439(5) 1 d D U P D 2
H12G H 0.352116 0.536535 0.120395 0.213 Uiso 0.439(5) 1 calc R U P D 2
H12H H 0.340053 0.525335 0.151604 0.213 Uiso 0.439(5) 1 calc R U P D 2
C13Z C 0.2804(4) 0.5462(4) 0.0979(3) 0.101(5) Uani 0.439(5) 1 d D . P D 2
C14Z C 0.3011(4) 0.5641(5) 0.0792(4) 0.121(7) Uani 0.439(5) 1 d D . P D 2
H14Z H 0.328448 0.567659 0.084002 0.146 Uiso 0.439(5) 1 calc R U P D 2
C15Z C 0.2842(4) 0.5770(5) 0.0542(3) 0.088(5) Uani 0.439(5) 1 d D . P D 2
H15Z H 0.299506 0.589080 0.041787 0.106 Uiso 0.439(5) 1 calc R U P D 2
C16Z C 0.2438(4) 0.5719(4) 0.0474(3) 0.072(5) Uani 0.439(5) 1 d D . P D 2
C17Z C 0.2230(4) 0.5553(3) 0.0666(3) 0.067(4) Uani 0.439(5) 1 d D . P D 2
H17Z H 0.195172 0.553502 0.062839 0.080 Uiso 0.439(5) 1 calc R U P D 2
C18Z C 0.2404(6) 0.5408(9) 0.0915(7) 0.100(12) Uani 0.439(5) 1 d D . P D 2
H18Z H 0.225486 0.527823 0.103505 0.120 Uiso 0.439(5) 1 calc R U P D 2
C19Z C 0.2245(4) 0.5871(3) 0.0207(3) 0.077(5) Uani 0.439(5) 1 d D . P D 2
S7 S 0.3354(3) 0.8559(3) 0.0458(2) 0.080(3) Uani 0.439(5) 1 d . . P D 2
O25 O 0.3354(7) 0.8896(4) 0.0371(5) 0.144(10) Uani 0.439(5) 1 d . . P D 2
O26 O 0.2945(3) 0.8452(3) 0.0348(3) 0.097(4) Uani 0.439(5) 1 d . . P D 2
O27 O 0.3476(3) 0.8479(2) 0.0739(2) 0.085(3) Uani 0.439(5) 1 d . . P D 2
N1L N -0.1312(4) 0.5304(3) 0.1444(3) 0.244(6) Uani 1 1 d D U . . .
H1L1 H -0.147896 0.514712 0.139822 0.292 Uiso 1 1 calc R U . . .
H1L2 H -0.106782 0.525944 0.150990 0.292 Uiso 1 1 calc R U . . .
N2L N -0.1794(3) 0.5668(3) 0.1314(2) 0.183(4) Uani 1 1 d D U . . .
H2L1 H -0.195353 0.550572 0.127048 0.219 Uiso 1 1 calc R U . . .
H2L2 H -0.188010 0.586556 0.129125 0.219 Uiso 1 1 calc R U . . .
N3L N -0.1498(4) 0.9138(4) 0.1977(3) 0.299(9) Uani 1 1 d D U . . .
H3L1 H -0.165213 0.930712 0.198475 0.359 Uiso 1 1 calc R U . E 1
H3L2 H -0.156343 0.898139 0.185613 0.359 Uiso 1 1 calc R U . E 1
N4L N -0.1036(6) 0.9341(4) 0.2336(4) 0.320(10) Uani 1 1 d D U . . .
H4L1 H -0.117533 0.951605 0.235584 0.384 Uiso 1 1 calc R U . F 1
H4L2 H -0.081207 0.931273 0.244205 0.384 Uiso 1 1 calc R U . F 1
O1L O -0.0341(2) 0.6587(2) 0.16796(17) 0.154(2) Uani 1 1 d D U . . .
O2L O -0.0118(2) 0.80913(16) 0.2091(2) 0.167(3) Uani 1 1 d D U . . .
C1L C -0.1431(4) 0.5615(3) 0.1412(2) 0.145(3) Uani 1 1 d D U . . .
C2L C -0.1151(2) 0.5868(2) 0.14837(18) 0.114(2) Uani 1 1 d D U . . .
C3L C -0.1171(3) 0.6162(2) 0.13423(18) 0.112(2) Uani 1 1 d D U . . .
H3L H -0.138215 0.619417 0.119906 0.135 Uiso 1 1 calc R U . . .
C4L C -0.0904(3) 0.6411(2) 0.13957(19) 0.122(3) Uani 1 1 d D U . . .
H4L H -0.092075 0.660614 0.129036 0.147 Uiso 1 1 calc R U . . .
C5L C -0.0616(3) 0.6354(2) 0.1611(2) 0.129(3) Uani 1 1 d D U . . .
C6L C -0.0583(3) 0.6063(2) 0.17656(19) 0.120(3) Uani 1 1 d D U . . .
H6L H -0.038432 0.603508 0.191868 0.144 Uiso 1 1 calc R U . . .
C7L C -0.0842(3) 0.5824(2) 0.1691(2) 0.124(3) Uani 1 1 d D U . . .
H7L H -0.081064 0.562130 0.178308 0.149 Uiso 1 1 calc R U . . .
C8L C -0.0428(7) 0.6889(4) 0.1520(5) 0.155(6) Uani 0.519(13) 1 d D U P G 1
H8L1 H -0.039771 0.686062 0.131109 0.186 Uiso 0.519(13) 1 calc R U P G 1
H8L2 H -0.070140 0.696225 0.154518 0.186 Uiso 0.519(13) 1 calc R U P G 1
C9L C -0.0137(7) 0.7122(5) 0.1646(6) 0.160(6) Uani 0.519(13) 1 d D U P G 1
H9L1 H -0.009336 0.729461 0.150657 0.192 Uiso 0.519(13) 1 calc R U P G 1
H9L2 H 0.011848 0.701395 0.169805 0.192 Uiso 0.519(13) 1 calc R U P G 1
C10L C -0.0307(10) 0.7260(5) 0.1917(5) 0.161(7) Uani 0.519(13) 1 d D U P G 1
H501 H -0.012789 0.721786 0.209136 0.193 Uiso 0.519(13) 1 calc R U P G 1
H502 H -0.057021 0.716852 0.194523 0.193 Uiso 0.519(13) 1 calc R U P G 1
C11L C -0.0336(6) 0.7621(5) 0.1854(5) 0.150(6) Uani 0.519(13) 1 d D U P G 1
H503 H -0.016720 0.768237 0.169785 0.180 Uiso 0.519(13) 1 calc R U P G 1
H504 H -0.061232 0.768515 0.179789 0.180 Uiso 0.519(13) 1 calc R U P G 1
C12L C -0.0190(7) 0.7772(3) 0.2135(5) 0.134(6) Uani 0.519(13) 1 d D U P G 1
H505 H -0.039097 0.774702 0.227722 0.161 Uiso 0.519(13) 1 calc R U P G 1
H506 H 0.005590 0.766414 0.221231 0.161 Uiso 0.519(13) 1 calc R U P G 1
C13L C -0.0381(3) 0.8331(2) 0.2099(3) 0.156(4) Uani 1 1 d D U . H 1
C14L C -0.0779(3) 0.8298(3) 0.2023(3) 0.161(4) Uani 1 1 d D U . H 1
H14L H -0.088263 0.809609 0.196079 0.193 Uiso 1 1 calc R U . H 1
C15L C -0.1027(3) 0.8555(3) 0.2038(3) 0.167(4) Uani 1 1 d D U . H 1
H15L H -0.130394 0.852450 0.200448 0.201 Uiso 1 1 calc R U . H 1
C16L C -0.0884(3) 0.8854(3) 0.2101(3) 0.183(5) Uani 1 1 d D U . H 1
C17L C -0.0490(3) 0.8887(3) 0.2177(4) 0.208(6) Uani 1 1 d D U . H 1
H17L H -0.038951 0.909269 0.223202 0.249 Uiso 1 1 calc R U . H 1
C18L C -0.0226(3) 0.8624(3) 0.2177(4) 0.209(6) Uani 1 1 d D U . H 1
H18L H 0.004899 0.864921 0.222915 0.250 Uiso 1 1 calc R U . H 1
C19L C -0.1161(4) 0.9120(4) 0.2149(4) 0.235(7) Uani 1 1 d D U . H 1
C8P C -0.0187(9) 0.6808(7) 0.1507(7) 0.162(7) Uani 0.481(13) 1 d . U P G 2
H8P1 H -0.021621 0.673638 0.130356 0.194 Uiso 0.481(13) 1 calc R U P G 2
H8P2 H 0.009724 0.684005 0.156356 0.194 Uiso 0.481(13) 1 calc R U P G 2
C9P C -0.0403(9) 0.7103(7) 0.1541(6) 0.152(6) Uani 0.481(13) 1 d . U P G 2
H9P1 H -0.069079 0.706419 0.154687 0.182 Uiso 0.481(13) 1 calc R U P G 2
H9P2 H -0.035850 0.725827 0.138583 0.182 Uiso 0.481(13) 1 calc R U P G 2
C10P C -0.0186(7) 0.7234(7) 0.1880(8) 0.147(7) Uani 0.481(13) 1 d . U P G 2
H10K H -0.034017 0.710640 0.201204 0.176 Uiso 0.481(13) 1 calc R U P G 2
H10L H 0.007262 0.712444 0.188408 0.176 Uiso 0.481(13) 1 calc R U P G 2
C11P C -0.0081(6) 0.7515(4) 0.2066(5) 0.127(5) Uani 0.481(13) 1 d . U P G 2
H11K H 0.019685 0.757554 0.204101 0.152 Uiso 0.481(13) 1 calc R U P G 2
H11L H -0.009676 0.745239 0.227056 0.152 Uiso 0.481(13) 1 calc R U P G 2
C12P C -0.0342(8) 0.7805(6) 0.2004(7) 0.137(6) Uani 0.481(13) 1 d . U P G 2
H12K H -0.042566 0.781457 0.179571 0.164 Uiso 0.481(13) 1 calc R U P G 2
H12L H -0.058100 0.778953 0.211276 0.164 Uiso 0.481(13) 1 calc R U P G 2
N1T N 0.58429(16) 0.97097(10) 0.02315(11) 0.0770(13) Uani 1 1 d . . . . .
H1T1 H 0.569975 0.988562 0.023005 0.092 Uiso 1 1 calc R U . . .
H1T2 H 0.605809 0.969347 0.034891 0.092 Uiso 1 1 calc R U . . .
N2T N 0.54146(15) 0.94989(10) -0.01148(11) 0.0739(13) Uani 1 1 d . . . . .
H2T1 H 0.527454 0.967637 -0.011383 0.089 Uiso 1 1 calc R U . . .
H2T2 H 0.533884 0.934127 -0.023196 0.089 Uiso 1 1 calc R U . . .
N3T N 0.5293(5) 0.5501(3) -0.0240(3) 0.251(8) Uani 1 1 d . . . . .
H3T1 H 0.517503 0.531298 -0.024384 0.301 Uiso 1 1 calc R U . . .
H3T2 H 0.521102 0.565045 -0.036443 0.301 Uiso 1 1 calc R U . . .
N4T N 0.5718(5) 0.5348(3) 0.0134(3) 0.247(7) Uani 1 1 d . . . . .
H4T1 H 0.560717 0.515750 0.013673 0.296 Uiso 1 1 calc R U . . .
H4T2 H 0.591830 0.539435 0.025917 0.296 Uiso 1 1 calc R U . . .
O1T O 0.66226(12) 0.83276(8) 0.01177(9) 0.0714(10) Uani 1 1 d . . . . .
O2T O 0.63418(12) 0.67622(9) -0.00483(10) 0.0840(12) Uani 1 1 d . . . . .
C1T C 0.57347(18) 0.94696(12) 0.00574(12) 0.0656(13) Uani 1 1 d . . . . .
C2T C 0.59715(17) 0.91721(12) 0.00579(12) 0.0636(13) Uani 1 1 d . . . . .
C3T C 0.57872(17) 0.88843(11) -0.00261(12) 0.0652(13) Uani 1 1 d . . . . .
H3T H 0.551618 0.888418 -0.009493 0.078 Uiso 1 1 calc R U . . .
C4T C 0.59974(17) 0.85974(12) -0.00100(12) 0.0649(13) Uani 1 1 d . . . . .
H4T H 0.586880 0.840218 -0.006502 0.078 Uiso 1 1 calc R U . . .
C5T C 0.63933(17) 0.85967(12) 0.00862(11) 0.0634(13) Uani 1 1 d . . . . .
C6T C 0.65842(18) 0.88857(12) 0.01589(12) 0.0680(14) Uani 1 1 d . . . . .
H6T H 0.685913 0.888734 0.021613 0.082 Uiso 1 1 calc R U . . .
C7T C 0.63723(18) 0.91697(12) 0.01474(12) 0.0680(14) Uani 1 1 d . . . . .
H7T H 0.650197 0.936485 0.020119 0.082 Uiso 1 1 calc R U . . .
C8T C 0.64140(19) 0.80229(12) 0.00817(15) 0.0769(16) Uani 1 1 d . . . . .
H8T1 H 0.631279 0.799434 -0.012212 0.092 Uiso 1 1 calc R U . . .
H8T2 H 0.618698 0.801761 0.020361 0.092 Uiso 1 1 calc R U . . .
C9T C 0.6706(2) 0.77572(13) 0.01712(15) 0.0808(17) Uani 1 1 d . . . . .
H9T1 H 0.692924 0.776280 0.004557 0.097 Uiso 1 1 calc R U . . .
H9T2 H 0.681429 0.779407 0.037236 0.097 Uiso 1 1 calc R U . . .
C10T C 0.6510(2) 0.74302(13) 0.01494(15) 0.0843(18) Uani 1 1 d . . . . .
H300 H 0.626103 0.743848 0.024728 0.101 Uiso 1 1 calc R U . . .
H301 H 0.668615 0.727198 0.025290 0.101 Uiso 1 1 calc R U . . .
C11T C 0.6418(2) 0.73156(15) -0.01602(16) 0.095(2) Uani 1 1 d . . . . .
H311 H 0.629637 0.749418 -0.027577 0.114 Uiso 1 1 calc R U . . .
H312 H 0.666848 0.725814 -0.024344 0.114 Uiso 1 1 calc R U . . .
C12T C 0.6143(2) 0.70313(15) -0.01846(19) 0.102(2) Uani 1 1 d . . . . .
H313 H 0.589852 0.707903 -0.008959 0.123 Uiso 1 1 calc R U . . .
H314 H 0.607049 0.698284 -0.039027 0.123 Uiso 1 1 calc R U . . .
C13T C 0.6146(2) 0.64783(15) -0.00530(17) 0.0898(19) Uani 1 1 d . . . . .
C14T C 0.5752(3) 0.6442(2) -0.0157(2) 0.122(3) Uani 1 1 d . . . . .
H14T H 0.560323 0.662063 -0.023138 0.146 Uiso 1 1 calc R U . . .
C15T C 0.5581(3) 0.6141(3) -0.0149(3) 0.144(4) Uani 1 1 d . . . . .
H15T H 0.531055 0.611879 -0.021511 0.172 Uiso 1 1 calc R U . . .
C16T C 0.5778(4) 0.5883(3) -0.0053(3) 0.148(4) Uani 1 1 d . . . . .
C17T C 0.6171(4) 0.59145(18) 0.0055(2) 0.130(3) Uani 1 1 d . . . . .
H17T H 0.630919 0.573293 0.013385 0.156 Uiso 1 1 calc R U . . .
C18T C 0.6367(3) 0.62133(15) 0.00475(18) 0.102(2) Uani 1 1 d . . . . .
H18T H 0.663971 0.623305 0.010889 0.122 Uiso 1 1 calc R U . . .
C19T C 0.5588(5) 0.5558(3) -0.0051(4) 0.192(6) Uani 1 1 d . . . . .
N1K N 0.17039(18) 0.47236(11) 0.25104(12) 0.0891(16) Uani 1 1 d . . . . .
H1K1 H 0.180775 0.453029 0.251431 0.107 Uiso 1 1 calc R U . . .
H1K2 H 0.152997 0.477888 0.236906 0.107 Uiso 1 1 calc R U . . .
N2K N 0.20682(18) 0.48484(12) 0.29270(13) 0.0947(17) Uani 1 1 d . . . . .
H2K1 H 0.217190 0.465498 0.293080 0.114 Uiso 1 1 calc R U . . .
H2K2 H 0.213846 0.498637 0.306460 0.114 Uiso 1 1 calc R U . . .
N3K N 0.1684(2) 0.90669(13) 0.21267(16) 0.112(2) Uani 1 1 d . . . . .
H3K1 H 0.182380 0.924389 0.211680 0.134 Uiso 1 1 calc R U . . .
H3K2 H 0.147818 0.903415 0.200361 0.134 Uiso 1 1 calc R U . . .
N4K N 0.2086(2) 0.88972(13) 0.25073(18) 0.119(2) Uani 1 1 d . . . . .
H4K1 H 0.222807 0.907297 0.249992 0.143 Uiso 1 1 calc R U . . .
H4K2 H 0.214911 0.875094 0.263917 0.143 Uiso 1 1 calc R U . . .
O1K O 0.11454(11) 0.61687(8) 0.26551(9) 0.0718(10) Uani 1 1 d . . . . .
O2K O 0.09047(11) 0.77044(8) 0.23480(9) 0.0745(10) Uani 1 1 d . . . . .
C1K C 0.18092(19) 0.49308(13) 0.27167(13) 0.0747(15) Uani 1 1 d . . . . .
C2K C 0.16312(18) 0.52562(12) 0.27140(12) 0.0683(14) Uani 1 1 d . . . . .
C3K C 0.12803(18) 0.53172(12) 0.25518(12) 0.0696(14) Uani 1 1 d . . . . .
H3K H 0.114748 0.514810 0.244772 0.083 Uiso 1 1 calc R U . . .
C4K C 0.11201(17) 0.56249(12) 0.25399(13) 0.0691(14) Uani 1 1 d . . . . .
H4K H 0.087657 0.566470 0.243095 0.083 Uiso 1 1 calc R U . . .
C5K C 0.13187(16) 0.58734(12) 0.26883(12) 0.0655(13) Uani 1 1 d . . . . .
C6K C 0.16715(17) 0.58118(13) 0.28566(13) 0.0733(15) Uani 1 1 d . . . . .
H6K H 0.180556 0.597924 0.296225 0.088 Uiso 1 1 calc R U . . .
C7K C 0.18204(18) 0.55047(12) 0.28662(13) 0.0707(14) Uani 1 1 d . . . . .
H7K H 0.205917 0.546221 0.298009 0.085 Uiso 1 1 calc R U . . .
C8K C 0.13350(18) 0.64337(12) 0.28065(14) 0.0736(15) Uani 1 1 d . . . . .
H8K1 H 0.160399 0.646622 0.274234 0.088 Uiso 1 1 calc R U . . .
H8K2 H 0.135740 0.639195 0.301675 0.088 Uiso 1 1 calc R U . . .
C9K C 0.10821(19) 0.67275(13) 0.27391(14) 0.0781(16) Uani 1 1 d . . . . .
H9K1 H 0.119998 0.691285 0.284718 0.094 Uiso 1 1 calc R U . . .
H9K2 H 0.081516 0.669086 0.280552 0.094 Uiso 1 1 calc R U . . .
C10K C 0.10435(19) 0.68080(13) 0.24171(14) 0.0767(16) Uani 1 1 d . . . . .
H400 H 0.089143 0.663570 0.231279 0.092 Uiso 1 1 calc R U . . .
H401 H 0.131082 0.681237 0.234497 0.092 Uiso 1 1 calc R U . . .
C11K C 0.08370(18) 0.71334(12) 0.23470(14) 0.0748(16) Uani 1 1 d . . . . .
H402 H 0.075220 0.714325 0.213869 0.090 Uiso 1 1 calc R U . . .
H403 H 0.059854 0.715223 0.245635 0.090 Uiso 1 1 calc R U . . .
C12K C 0.11130(17) 0.74060(11) 0.24250(14) 0.0725(15) Uani 1 1 d . . . . .
H404 H 0.119256 0.740227 0.263431 0.087 Uiso 1 1 calc R U . . .
H405 H 0.135398 0.738776 0.231841 0.087 Uiso 1 1 calc R U . . .
C13K C 0.11331(18) 0.79786(12) 0.23571(13) 0.0705(14) Uani 1 1 d . . . . .
C14K C 0.15218(18) 0.79914(13) 0.24566(14) 0.0755(16) Uani 1 1 d . . . . .
H14K H 0.165285 0.780389 0.252975 0.091 Uiso 1 1 calc R U . . .
C15K C 0.17252(19) 0.82802(13) 0.24505(14) 0.0787(16) Uani 1 1 d . . . . .
H15K H 0.199098 0.829180 0.253071 0.094 Uiso 1 1 calc R U . . .
C16K C 0.1545(2) 0.85512(13) 0.23291(16) 0.0840(18) Uani 1 1 d . . . . .
C17K C 0.1149(2) 0.85405(13) 0.22361(15) 0.0853(18) Uani 1 1 d . . . . .
H17K H 0.101905 0.872900 0.216409 0.102 Uiso 1 1 calc R U . . .
C18K C 0.0939(2) 0.82553(13) 0.22472(14) 0.0774(16) Uani 1 1 d . . . . .
H18K H 0.066693 0.824739 0.218124 0.093 Uiso 1 1 calc R U . . .
C19K C 0.1783(2) 0.88536(15) 0.23237(19) 0.097(2) Uani 1 1 d . . . . .
O1WV O 0.7643(3) 0.9451(3) 0.0474(2) 0.134(4) Uiso 0.635(9) 1 d . . P I 1
N1V N 0.9003(4) 0.9057(3) 0.0768(5) 0.174(7) Uani 0.635(9) 1 d D U P I 1
H1V1 H 0.914706 0.923268 0.076896 0.209 Uiso 0.635(9) 1 calc R U P I 1
H1V2 H 0.911334 0.887317 0.081925 0.209 Uiso 0.635(9) 1 calc R U P I 1
N2V N 0.8452(5) 0.9349(2) 0.0610(4) 0.143(5) Uani 0.635(9) 1 d D U P I 1
H2V1 H 0.860201 0.952112 0.061280 0.172 Uiso 0.635(9) 1 calc R U P I 1
H2V2 H 0.819827 0.936320 0.055615 0.172 Uiso 0.635(9) 1 calc R U P I 1
N3V N 0.9005(3) 0.5321(3) 0.0684(3) 0.070(3) Uani 0.635(9) 1 d D U P I 1
H3V1 H 0.915921 0.515220 0.067566 0.084 Uiso 0.635(9) 1 calc R U P I 1
H3V2 H 0.908199 0.548602 0.079194 0.084 Uiso 0.635(9) 1 calc R U P I 1
N4V N 0.8547(3) 0.50753(18) 0.0376(2) 0.091(3) Uani 0.635(9) 1 d D U P I 1
H4V1 H 0.870470 0.490847 0.036946 0.109 Uiso 0.635(9) 1 calc R U P I 1
H4V2 H 0.831597 0.507500 0.027576 0.109 Uiso 0.635(9) 1 calc R U P I 1
O1V O 0.7685(7) 0.7952(3) 0.0682(4) 0.108(4) Uani 0.635(9) 1 d D U P I 1
O2V O 0.7647(4) 0.6403(3) 0.0451(6) 0.087(4) Uani 0.635(9) 1 d D U P I 1
C1V C 0.8607(4) 0.9071(3) 0.0685(6) 0.138(5) Uani 0.635(9) 1 d D U P I 1
C2V C 0.8382(4) 0.8773(3) 0.0687(4) 0.131(5) Uani 0.635(9) 1 d D U P I 1
C3V C 0.8484(5) 0.8524(3) 0.0881(4) 0.145(6) Uani 0.635(9) 1 d D U P I 1
H3V H 0.871027 0.854851 0.101296 0.174 Uiso 0.635(9) 1 calc R U P I 1
C4V C 0.8261(5) 0.8240(3) 0.0888(5) 0.134(5) Uani 0.635(9) 1 d D U P I 1
H4V H 0.833212 0.807460 0.102314 0.161 Uiso 0.635(9) 1 calc R U P I 1
C5V C 0.7942(6) 0.8209(3) 0.0694(5) 0.113(4) Uani 0.635(9) 1 d D U P I 1
C6V C 0.7836(4) 0.8453(3) 0.0497(4) 0.098(4) Uani 0.635(9) 1 d D U P I 1
H6V H 0.761099 0.842771 0.036441 0.117 Uiso 0.635(9) 1 calc R U P I 1
C7V C 0.8058(4) 0.8729(3) 0.0495(4) 0.111(4) Uani 0.635(9) 1 d D U P I 1
H7V H 0.798604 0.889123 0.035776 0.133 Uiso 0.635(9) 1 calc R U P I 1
C8V C 0.7790(10) 0.7671(4) 0.0851(5) 0.111(5) Uani 0.635(9) 1 d D U P I 1
H8V1 H 0.775022 0.771141 0.105683 0.133 Uiso 0.635(9) 1 calc R U P I 1
H8V2 H 0.807292 0.761872 0.083563 0.133 Uiso 0.635(9) 1 calc R U P I 1
C9V C 0.7542(8) 0.7399(4) 0.0745(4) 0.100(5) Uani 0.635(9) 1 d D U P I 1
H9V1 H 0.725977 0.746222 0.073611 0.120 Uiso 0.635(9) 1 calc R U P I 1
H9V2 H 0.757987 0.721646 0.088026 0.120 Uiso 0.635(9) 1 calc R U P I 1
C10V C 0.7650(4) 0.7296(3) 0.0444(3) 0.082(3) Uani 0.635(9) 1 d D U P I 1
H10I H 0.752505 0.744504 0.029914 0.098 Uiso 0.635(9) 1 calc R U P I 1
H10J H 0.794041 0.731229 0.043573 0.098 Uiso 0.635(9) 1 calc R U P I 1
C11V C 0.7522(6) 0.6959(3) 0.0368(4) 0.088(4) Uani 0.635(9) 1 d D U P I 1
H11I H 0.725784 0.691868 0.043828 0.105 Uiso 0.635(9) 1 calc R U P I 1
H11J H 0.749935 0.693387 0.015548 0.105 Uiso 0.635(9) 1 calc R U P I 1
C12V C 0.7808(5) 0.6718(3) 0.0497(7) 0.077(4) Uani 0.635(9) 1 d D U P I 1
H12I H 0.806245 0.673563 0.040684 0.092 Uiso 0.635(9) 1 calc R U P I 1
H12J H 0.785862 0.675864 0.070670 0.092 Uiso 0.635(9) 1 calc R U P I 1
C13V C 0.7907(5) 0.6152(3) 0.0485(5) 0.079(4) Uani 0.635(9) 1 d D U P I 1
C14V C 0.7758(4) 0.5850(3) 0.0417(3) 0.090(4) Uani 0.635(9) 1 d D U P I 1
H14V H 0.748912 0.582598 0.034736 0.108 Uiso 0.635(9) 1 calc R U P I 1
C15V C 0.7998(3) 0.5584(3) 0.0451(3) 0.081(3) Uani 0.635(9) 1 d D U P I 1
H15V H 0.788855 0.537655 0.041681 0.098 Uiso 0.635(9) 1 calc R U P I 1
C16V C 0.8399(3) 0.5616(2) 0.0535(3) 0.074(3) Uani 0.635(9) 1 d D U P I 1
C17V C 0.8544(4) 0.5913(3) 0.0594(5) 0.074(4) Uani 0.635(9) 1 d D U P I 1
H17V H 0.881880 0.593734 0.064749 0.089 Uiso 0.635(9) 1 calc R U P I 1
C18V C 0.8303(5) 0.6186(3) 0.0578(7) 0.074(4) Uani 0.635(9) 1 d D U P I 1
H18V H 0.840777 0.639025 0.063134 0.089 Uiso 0.635(9) 1 calc R U P I 1
C19V C 0.8656(3) 0.5326(2) 0.0536(2) 0.073(3) Uani 0.635(9) 1 d D U P I 1
N1F N 0.8734(9) 0.9193(9) 0.0686(11) 0.205(13) Uani 0.365(9) 1 d D U P I 2
H1F1 H 0.883732 0.938499 0.071165 0.246 Uiso 0.365(9) 1 calc R U P I 2
H1F2 H 0.887563 0.902169 0.073227 0.246 Uiso 0.365(9) 1 calc R U P I 2
N2F N 0.8165(9) 0.9426(6) 0.0511(10) 0.214(13) Uani 0.365(9) 1 d D U P I 2
H2F1 H 0.828564 0.961066 0.054172 0.257 Uiso 0.365(9) 1 calc R U P I 2
H2F2 H 0.791834 0.942084 0.043720 0.257 Uiso 0.365(9) 1 calc R U P I 2
N3F N 0.8969(6) 0.5241(7) 0.0780(7) 0.104(10) Uani 0.365(9) 1 d D U P I 2
H3F1 H 0.910226 0.506071 0.077711 0.125 Uiso 0.365(9) 1 calc R U P I 2
H3F2 H 0.909295 0.542148 0.082709 0.125 Uiso 0.365(9) 1 calc R U P I 2
N4F N 0.8402(5) 0.4970(3) 0.0645(4) 0.104(6) Uani 0.365(9) 1 d D U P I 2
H4F1 H 0.854027 0.479183 0.064287 0.125 Uiso 0.365(9) 1 calc R U P I 2
H4F2 H 0.814551 0.496671 0.060056 0.125 Uiso 0.365(9) 1 calc R U P I 2
O1F O 0.7696(15) 0.7938(7) 0.0620(8) 0.122(8) Uani 0.365(9) 1 d D U P I 2
O2F O 0.7749(8) 0.6399(5) 0.0498(12) 0.095(6) Uani 0.365(9) 1 d D U P I 2
C1F C 0.8351(8) 0.9161(6) 0.0573(9) 0.168(8) Uani 0.365(9) 1 d D U P I 2
C2F C 0.8156(9) 0.8855(6) 0.0608(8) 0.150(7) Uani 0.365(9) 1 d D U P I 2
C3F C 0.8300(9) 0.8638(6) 0.0820(7) 0.149(7) Uani 0.365(9) 1 d D U P I 2
H3F H 0.851807 0.869637 0.094939 0.178 Uiso 0.365(9) 1 calc R U P I 2
C4F C 0.8126(9) 0.8335(6) 0.0842(7) 0.135(7) Uani 0.365(9) 1 d D U P I 2
H4F H 0.820608 0.819456 0.099605 0.162 Uiso 0.365(9) 1 calc R U P I 2
C5F C 0.7837(10) 0.8248(6) 0.0634(8) 0.116(6) Uani 0.365(9) 1 d D U P I 2
C6F C 0.7691(9) 0.8461(6) 0.0421(8) 0.119(7) Uani 0.365(9) 1 d D U P I 2
H6F H 0.748321 0.839778 0.028407 0.143 Uiso 0.365(9) 1 calc R U P I 2
C7F C 0.7848(8) 0.8763(5) 0.0410(6) 0.129(7) Uani 0.365(9) 1 d D U P I 2
H7F H 0.774639 0.891016 0.026692 0.154 Uiso 0.365(9) 1 calc R U P I 2
C8F C 0.7783(16) 0.7735(6) 0.0873(7) 0.110(6) Uani 0.365(9) 1 d D U P I 2
H8F1 H 0.766680 0.782946 0.104250 0.132 Uiso 0.365(9) 1 calc R U P I 2
H8F2 H 0.807253 0.771712 0.091604 0.132 Uiso 0.365(9) 1 calc R U P I 2
C9F C 0.7611(15) 0.7417(7) 0.0809(8) 0.111(7) Uani 0.365(9) 1 d D U P I 2
H9F1 H 0.731880 0.743110 0.079005 0.133 Uiso 0.365(9) 1 calc R U P I 2
H9F2 H 0.768912 0.726663 0.096828 0.133 Uiso 0.365(9) 1 calc R U P I 2
C10F C 0.7763(11) 0.7294(6) 0.0526(7) 0.109(7) Uani 0.365(9) 1 d D U P I 2
H530 H 0.767570 0.744119 0.036671 0.131 Uiso 0.365(9) 1 calc R U P I 2
H531 H 0.805554 0.729089 0.054327 0.131 Uiso 0.365(9) 1 calc R U P I 2
C11F C 0.7610(11) 0.6960(6) 0.0455(8) 0.094(7) Uani 0.365(9) 1 d D U P I 2
H532 H 0.737149 0.691977 0.055987 0.112 Uiso 0.365(9) 1 calc R U P I 2
H533 H 0.753238 0.694642 0.024571 0.112 Uiso 0.365(9) 1 calc R U P I 2
C12F C 0.7911(10) 0.6710(6) 0.0534(14) 0.084(7) Uani 0.365(9) 1 d D U P I 2
H534 H 0.813564 0.673367 0.041181 0.101 Uiso 0.365(9) 1 calc R U P I 2
H535 H 0.801228 0.673963 0.073772 0.101 Uiso 0.365(9) 1 calc R U P I 2
C13F C 0.7961(8) 0.6128(5) 0.0554(9) 0.080(6) Uani 0.365(9) 1 d D U P I 2
C14F C 0.7762(7) 0.5837(5) 0.0550(7) 0.099(7) Uani 0.365(9) 1 d D U P I 2
H14F H 0.748189 0.583224 0.051801 0.119 Uiso 0.365(9) 1 calc R U P I 2
C15F C 0.7970(6) 0.5557(5) 0.0592(7) 0.104(7) Uani 0.365(9) 1 d D U P I 2
H15F H 0.782946 0.536050 0.059209 0.125 Uiso 0.365(9) 1 calc R U P I 2
C16F C 0.8378(6) 0.5553(4) 0.0635(6) 0.086(6) Uani 0.365(9) 1 d D U P I 2
C17F C 0.8572(8) 0.5839(5) 0.0650(9) 0.078(6) Uani 0.365(9) 1 d D U P I 2
H17F H 0.885021 0.584230 0.069324 0.093 Uiso 0.365(9) 1 calc R U P I 2
C18F C 0.8368(8) 0.6130(5) 0.0601(12) 0.072(6) Uani 0.365(9) 1 d D U P I 2
H18F H 0.850957 0.632640 0.060136 0.087 Uiso 0.365(9) 1 calc R U P I 2
C19F C 0.8580(5) 0.5243(4) 0.0714(5) 0.093(5) Uani 0.365(9) 1 d D U P I 2
S1A S 0.28925(7) 0.47593(4) 0.23930(5) 0.0953(6) Uani 1 1 d . . . . .
S2A S 0.08163(5) 0.47980(3) 0.18290(3) 0.0727(4) Uani 1 1 d . . . . .
S3A S -0.02676(5) 0.60119(3) 0.08143(3) 0.0737(4) Uani 1 1 d . . . . .
S4A S -0.02543(6) 0.76958(6) 0.06907(5) 0.1137(7) Uani 1 1 d . . . . .
S5A S 0.10762(12) 0.90093(5) 0.13531(7) 0.1476(11) Uani 1 1 d . . . . .
S6A S 0.30237(7) 0.89429(4) 0.21107(5) 0.1071(7) Uani 1 1 d . . . . .
S7A S 0.41599(6) 0.77229(4) 0.21416(4) 0.0872(5) Uani 1 1 d . . . . .
S8A S 0.41004(7) 0.58962(5) 0.23009(6) 0.1165(7) Uani 1 1 d . . . . .
O1A O 0.3330(3) 0.4823(2) 0.2443(3) 0.128(5) Uani 0.680(15) 1 d . . P J 1
O2A O 0.2744(4) 0.4599(2) 0.2623(2) 0.114(4) Uani 0.680(15) 1 d . . P J 1
O3A O 0.2836(2) 0.45782(15) 0.21167(16) 0.096(4) Uani 0.680(15) 1 d . . P J 1
O3A1 O 0.2537(5) 0.4527(3) 0.2365(6) 0.122(11) Uani 0.320(15) 1 d . . P J 2
O2A1 O 0.2988(8) 0.4736(6) 0.2741(6) 0.146(10) Uani 0.320(15) 1 d . . P J 2
O1A1 O 0.3188(7) 0.4768(4) 0.2258(7) 0.120(10) Uani 0.320(15) 1 d . . P J 2
O4A O 0.21818(12) 0.60502(8) 0.22254(9) 0.0741(10) Uani 1 1 d . . . . .
H4A H 0.198643 0.604728 0.210304 0.111 Uiso 1 1 calc R U . . .
O5A O 0.09951(14) 0.46754(9) 0.21044(8) 0.0813(12) Uani 1 1 d . . . . .
O6A O 0.09413(13) 0.46173(8) 0.15817(8) 0.0748(10) Uani 1 1 d . . . . .
O7A O 0.03877(12) 0.48257(9) 0.18246(9) 0.0772(10) Uani 1 1 d . . . . .
O8A O 0.15041(12) 0.60992(8) 0.18116(10) 0.0769(11) Uani 1 1 d . . . . .
H8A H 0.134569 0.623893 0.174254 0.115 Uiso 1 1 calc R U . . .
O9A O -0.04455(12) 0.57522(9) 0.09691(9) 0.0806(11) Uani 1 1 d . . . . .
O10A O -0.05410(13) 0.62729(9) 0.07451(10) 0.0858(12) Uani 1 1 d . . . . .
O11A O -0.00751(11) 0.58950(8) 0.05585(8) 0.0705(10) Uani 1 1 d . . . . .
O12A O 0.10322(13) 0.65780(9) 0.15706(9) 0.0808(12) Uani 1 1 d . . . . .
H12M H 0.104763 0.677572 0.153958 0.121 Uiso 1 1 calc R U . . .
O13A O -0.0374(3) 0.74113(17) 0.04910(19) 0.179(4) Uani 1 1 d . . . . .
O14A O -0.05742(17) 0.77666(17) 0.08467(13) 0.128(2) Uani 1 1 d . . . . .
O15A O -0.01046(17) 0.79356(17) 0.05220(16) 0.147(3) Uani 1 1 d . . . . .
O16A O 0.10675(12) 0.72206(9) 0.14861(9) 0.0753(10) Uani 1 1 d . . . . .
H16A H 0.117912 0.736646 0.158658 0.113 Uiso 1 1 calc R U . . .
O17A O 0.0672(4) 0.90089(17) 0.1222(2) 0.247(7) Uani 1 1 d . . . . .
O18A O 0.1329(4) 0.91302(16) 0.1137(2) 0.246(7) Uani 1 1 d . . . . .
O19A O 0.11212(19) 0.91666(11) 0.16300(13) 0.1208(18) Uani 1 1 d . . . . .
O20A O 0.15202(15) 0.76893(9) 0.17063(10) 0.0871(12) Uani 1 1 d . . . . .
H20A H 0.175176 0.768919 0.178455 0.131 Uiso 1 1 calc R U . . .
O21A O 0.27875(19) 0.91643(11) 0.19276(15) 0.131(2) Uani 1 1 d . . . . .
O22A O 0.30548(18) 0.90369(11) 0.24101(13) 0.1159(18) Uani 1 1 d . . . . .
O23A O 0.34155(18) 0.88779(13) 0.20076(14) 0.1227(19) Uani 1 1 d . . . . .
O24A O 0.22386(14) 0.76814(9) 0.19931(10) 0.0886(12) Uani 1 1 d . . . . .
H24A H 0.228185 0.756499 0.213949 0.133 Uiso 1 1 calc R U . . .
O25A O 0.43786(15) 0.79553(11) 0.23259(12) 0.1052(16) Uani 1 1 d . . . . .
O26A O 0.44109(14) 0.74505(10) 0.20773(11) 0.0940(13) Uani 1 1 d . . . . .
O27A O 0.39683(16) 0.78640(13) 0.18845(12) 0.1115(16) Uani 1 1 d . . . . .
O28A O 0.28901(12) 0.72487(10) 0.28317(10) 0.0811(11) Uani 1 1 d . . . . .
H28A H 0.293324 0.706115 0.289155 0.122 Uiso 1 1 calc R U . . .
O29A O 0.4330(3) 0.61292(16) 0.2178(2) 0.189(4) Uani 1 1 d . . . . .
O30A O 0.43266(19) 0.57135(15) 0.25102(17) 0.142(2) Uani 1 1 d . . . . .
O31A O 0.3895(2) 0.5690(2) 0.20875(19) 0.182(4) Uani 1 1 d . . . . .
O32A O 0.29076(13) 0.65977(10) 0.29149(9) 0.0800(11) Uani 1 1 d . . . . .
H32A H 0.299571 0.663120 0.308605 0.120 Uiso 1 1 calc R U . . .
C1A C 0.25837(18) 0.56870(13) 0.25076(14) 0.0755(15) Uani 1 1 d . . . . .
C2A C 0.27429(19) 0.53802(14) 0.25529(15) 0.0807(17) Uani 1 1 d . . . . .
H2A H 0.290224 0.533484 0.272508 0.097 Uiso 1 1 calc R U . . .
C3A C 0.26684(19) 0.51390(14) 0.23452(15) 0.0820(18) Uani 1 1 d . . . . .
C4A C 0.24260(18) 0.52031(13) 0.20977(14) 0.0772(16) Uani 1 1 d . . . . .
H4A1 H 0.237171 0.503781 0.195983 0.093 Uiso 1 1 calc R U . . .
C5A C 0.22604(17) 0.55070(13) 0.20478(13) 0.0724(15) Uani 1 1 d . . . . .
C6A C 0.23346(17) 0.57443(12) 0.22592(13) 0.0718(15) Uani 1 1 d . . . . .
C7A C 0.20149(18) 0.55748(14) 0.17678(13) 0.0751(15) Uani 1 1 d . . . . .
H7A1 H 0.209746 0.542669 0.161722 0.090 Uiso 1 1 calc R U . . .
H7A2 H 0.206976 0.579601 0.170497 0.090 Uiso 1 1 calc R U . . .
C8A C 0.15725(18) 0.55384(13) 0.17923(12) 0.0704(14) Uani 1 1 d . . . . .
C9A C 0.14104(18) 0.52329(12) 0.17943(12) 0.0691(14) Uani 1 1 d . . . . .
H9A H 0.157784 0.505082 0.178915 0.083 Uiso 1 1 calc R U . . .
C10A C 0.10017(18) 0.51915(12) 0.18040(12) 0.0676(14) Uani 1 1 d . . . . .
C12A C 0.09136(18) 0.57703(12) 0.17993(12) 0.0681(14) Uani 1 1 d . . . . .
C11A C 0.07538(18) 0.54601(12) 0.18034(12) 0.0673(14) Uani 1 1 d . . . . .
H510 H 0.047597 0.543224 0.180568 0.081 Uiso 1 1 calc R U . . .
C13A C 0.13193(18) 0.58008(12) 0.18003(12) 0.0703(15) Uani 1 1 d . . . . .
C14A C 0.06305(19) 0.60548(13) 0.17951(13) 0.0741(15) Uani 1 1 d . . . . .
H14A H 0.038485 0.598788 0.188069 0.089 Uiso 1 1 calc R U . . .
H14B H 0.075310 0.622748 0.191752 0.089 Uiso 1 1 calc R U . . .
C15A C 0.05259(17) 0.61850(12) 0.15006(13) 0.0692(14) Uani 1 1 d . . . . .
C16A C 0.02195(17) 0.60477(12) 0.13186(13) 0.0702(14) Uani 1 1 d . . . . .
H160 H 0.007999 0.586803 0.138472 0.084 Uiso 1 1 calc R U . . .
C17A C 0.01181(18) 0.61680(12) 0.10478(12) 0.0694(14) Uani 1 1 d . . . . .
C18A C 0.03266(19) 0.64276(14) 0.09444(14) 0.0786(16) Uani 1 1 d . . . . .
H18A H 0.025897 0.650624 0.075529 0.094 Uiso 1 1 calc R U . . .
C19A C 0.06345(19) 0.65735(13) 0.11158(13) 0.0739(15) Uani 1 1 d . . . . .
C20A C 0.07249(18) 0.64484(13) 0.13923(14) 0.0745(16) Uani 1 1 d . . . . .
C21A C 0.08403(19) 0.68564(13) 0.09972(14) 0.0773(16) Uani 1 1 d . . . . .
H21A H 0.084517 0.683175 0.078567 0.093 Uiso 1 1 calc R U . . .
H21B H 0.111747 0.686148 0.108098 0.093 Uiso 1 1 calc R U . . .
C22A C 0.06418(19) 0.71703(14) 0.10614(14) 0.0760(16) Uani 1 1 d . . . . .
C23A C 0.0323(2) 0.72771(16) 0.08831(15) 0.0844(17) Uani 1 1 d . . . . .
H23A H 0.023537 0.715161 0.072024 0.101 Uiso 1 1 calc R U . . .
C24A C 0.0130(2) 0.75599(17) 0.09343(17) 0.0903(19) Uani 1 1 d . . . . .
C25A C 0.0263(2) 0.77382(16) 0.11733(17) 0.092(2) Uani 1 1 d . . . . .
H25A H 0.013694 0.793622 0.120755 0.110 Uiso 1 1 calc R U . . .
C26A C 0.0577(2) 0.76392(14) 0.13671(16) 0.0834(17) Uani 1 1 d . . . . .
C27A C 0.07648(18) 0.73512(14) 0.13054(14) 0.0748(15) Uani 1 1 d . . . . .
C28A C 0.0711(2) 0.78330(16) 0.16324(17) 0.097(2) Uani 1 1 d . . . . .
H280 H 0.047987 0.794479 0.170312 0.117 Uiso 1 1 calc R U . . .
H28B H 0.081629 0.768513 0.178619 0.117 Uiso 1 1 calc R U . . .
C29A C 0.1023(3) 0.80760(15) 0.15770(16) 0.097(2) Uani 1 1 d . . . . .
C30A C 0.0921(3) 0.83894(17) 0.14881(17) 0.111(3) Uani 1 1 d . . . . .
H30A H 0.065057 0.845118 0.146960 0.134 Uiso 1 1 calc R U . . .
C31A C 0.1207(4) 0.86071(17) 0.1428(2) 0.117(3) Uani 1 1 d . . . . .
C32A C 0.1592(4) 0.85184(18) 0.14492(18) 0.118(3) Uani 1 1 d . . . . .
H320 H 0.178657 0.867339 0.141005 0.141 Uiso 1 1 calc R U . . .
C33A C 0.1718(3) 0.82063(15) 0.15271(16) 0.095(2) Uani 1 1 d . . . . .
C34A C 0.1425(3) 0.79961(14) 0.16028(15) 0.094(2) Uani 1 1 d . . . . .
C35A C 0.2147(3) 0.81103(17) 0.15285(17) 0.107(3) Uani 1 1 d . . . . .
H35A H 0.216292 0.787653 0.149479 0.128 Uiso 1 1 calc R U . . .
H35B H 0.226691 0.821971 0.136739 0.128 Uiso 1 1 calc R U . . .
C36A C 0.2382(2) 0.81907(14) 0.18059(15) 0.0891(19) Uani 1 1 d . . . . .
C37A C 0.2555(2) 0.84957(15) 0.18396(17) 0.092(2) Uani 1 1 d . . . . .
H37A H 0.251624 0.864872 0.168881 0.110 Uiso 1 1 calc R U . . .
C38A C 0.2779(2) 0.85754(14) 0.20855(16) 0.0870(19) Uani 1 1 d . . . . .
C39A C 0.2829(2) 0.83532(15) 0.23111(17) 0.091(2) Uani 1 1 d . . . . .
H39A H 0.297985 0.841146 0.248360 0.109 Uiso 1 1 calc R U . . .
C40A C 0.2662(2) 0.80496(14) 0.22879(16) 0.0836(17) Uani 1 1 d . . . . .
C41A C 0.2433(2) 0.79730(14) 0.20376(15) 0.0840(18) Uani 1 1 d . . . . .
C42A C 0.2744(2) 0.78092(15) 0.25324(16) 0.0883(19) Uani 1 1 d . . . . .
H42A H 0.275223 0.792419 0.271905 0.106 Uiso 1 1 calc R U . . .
H42B H 0.252383 0.765300 0.252882 0.106 Uiso 1 1 calc R U . . .
C43A C 0.31314(19) 0.76287(13) 0.25122(14) 0.0770(16) Uani 1 1 d . . . . .
C44A C 0.3431(2) 0.77351(14) 0.23524(15) 0.0839(18) Uani 1 1 d . . . . .
H44A H 0.339428 0.792723 0.224400 0.101 Uiso 1 1 calc R U . . .
C45A C 0.3783(2) 0.75706(14) 0.23451(14) 0.0795(16) Uani 1 1 d . . . . .
C46A C 0.38431(19) 0.72922(14) 0.25129(15) 0.0787(16) Uani 1 1 d . . . . .
H46A H 0.408685 0.718014 0.251170 0.094 Uiso 1 1 calc R U . . .
C47A C 0.35505(19) 0.71792(14) 0.26804(14) 0.0781(16) Uani 1 1 d . . . . .
C48A C 0.31954(18) 0.73463(14) 0.26741(14) 0.0760(16) Uani 1 1 d . . . . .
C49A C 0.3644(2) 0.68931(15) 0.28791(15) 0.0823(17) Uani 1 1 d . . . . .
H49A H 0.392936 0.689696 0.294171 0.099 Uiso 1 1 calc R U . . .
H49B H 0.349613 0.691814 0.305352 0.099 Uiso 1 1 calc R U . . .
C50A C 0.35438(19) 0.65690(14) 0.27455(14) 0.0753(15) Uani 1 1 d . . . . .
C51A C 0.3825(2) 0.64063(15) 0.26009(15) 0.0832(17) Uani 1 1 d . . . . .
H51A H 0.407545 0.650176 0.257862 0.100 Uiso 1 1 calc R U . . .
C52A C 0.3740(2) 0.60989(15) 0.24869(16) 0.0884(19) Uani 1 1 d . . . . .
C53A C 0.3375(2) 0.59576(14) 0.25182(15) 0.0807(17) Uani 1 1 d . . . . .
H53A H 0.332024 0.575148 0.243824 0.097 Uiso 1 1 calc R U . . .
C54A C 0.30881(18) 0.61144(14) 0.26658(13) 0.0740(15) Uani 1 1 d . . . . .
C55A C 0.31795(17) 0.64212(14) 0.27747(13) 0.0716(14) Uani 1 1 d . . . . .
C56A C 0.26988(18) 0.59546(13) 0.27127(14) 0.0757(16) Uani 1 1 d . . . . .
H56A H 0.271170 0.586912 0.291189 0.091 Uiso 1 1 calc R U . . .
H56B H 0.248794 0.611913 0.269676 0.091 Uiso 1 1 calc R U . . .
S3 S 0.77775(6) 0.65431(5) 0.15290(5) 0.0975(6) Uani 1 1 d D . . . .
O9 O 0.7883(3) 0.6295(3) 0.13387(16) 0.240(6) Uani 1 1 d D . . . .
O10 O 0.8053(3) 0.67776(19) 0.1615(3) 0.319(10) Uani 1 1 d D . . . .
O11 O 0.7661(2) 0.64109(19) 0.17851(14) 0.170(3) Uani 1 1 d D . . . .
S1 S 0.44384(15) 0.54415(9) 0.01773(15) 0.205(2) Uani 1 1 d D U . . .
O1 O 0.4318(5) 0.5444(3) -0.0129(3) 0.190(6) Uani 0.635(14) 1 d D U P K 1
O2 O 0.4729(6) 0.5238(4) 0.0304(6) 0.261(10) Uani 0.635(14) 1 d D U P K 1
O3 O 0.4144(5) 0.5487(5) 0.0370(4) 0.211(8) Uani 0.635(14) 1 d D U P K 1
O1E O 0.4704(7) 0.5206(5) 0.0047(7) 0.195(10) Uani 0.365(14) 1 d D U P K 2
O2E O 0.4416(9) 0.5260(4) 0.0437(4) 0.168(8) Uani 0.365(14) 1 d D U P K 2
O3E O 0.4009(4) 0.5527(4) 0.0129(7) 0.161(10) Uani 0.365(14) 1 d D U P K 2
O7WE O 0.4019(10) 0.5338(9) -0.0482(8) 0.252(17) Uiso 0.365(14) 1 d . . P K 2
S2 S 0.64867(15) 0.54020(7) 0.08350(15) 0.220(3) Uani 1 1 d D U . . .
O5 O 0.6353(6) 0.5239(3) 0.1075(3) 0.252(8) Uani 0.763(14) 1 d D U P L 1
O6 O 0.6348(4) 0.5263(2) 0.0564(2) 0.157(4) Uani 0.763(14) 1 d D U P L 1
O7 O 0.6921(3) 0.5429(2) 0.0822(5) 0.272(10) Uani 0.763(14) 1 d D U P L 1
O51 O 0.6111(8) 0.5245(12) 0.0875(10) 0.270(17) Uani 0.237(14) 1 d D U P L 2
O61 O 0.6616(9) 0.5352(8) 0.0554(5) 0.203(12) Uani 0.237(14) 1 d D U P L 2
O71 O 0.6688(7) 0.5426(5) 0.1123(4) 0.152(10) Uani 0.237(14) 1 d D U P L 2
S4 S 0.78059(7) 0.82931(6) 0.17815(6) 0.1125(7) Uani 1 1 d D . . . .
S5 S 0.66806(5) 0.96605(3) 0.08894(3) 0.0768(4) Uani 1 1 d . . . . .
S6 S 0.45165(4) 0.96467(3) 0.02996(3) 0.0694(4) Uani 1 1 d . . . . .
S8 S 0.33000(7) 0.67147(5) 0.04526(6) 0.1165(8) Uani 1 1 d D . . . .
O4 O 0.51236(13) 0.67212(9) 0.04538(10) 0.0858(12) Uani 1 1 d . . . . .
H4 H 0.529786 0.670764 0.059162 0.129 Uiso 1 1 calc R U . . .
O8 O 0.58415(14) 0.67170(11) 0.07532(11) 0.0966(14) Uani 1 1 d . . . . .
H8 H 0.602297 0.684679 0.080400 0.145 Uiso 1 1 calc R U . . .
O12 O 0.63735(13) 0.71850(10) 0.09515(10) 0.0905(13) Uani 1 1 d . . . . .
H12 H 0.637410 0.738044 0.099450 0.136 Uiso 1 1 calc R U . . .
O13 O 0.8038(11) 0.8013(7) 0.1886(8) 0.105(8) Uani 0.53(4) 1 d D . P M 1
O14 O 0.8093(4) 0.8394(8) 0.1573(4) 0.125(6) Uani 0.53(4) 1 d D . P M 1
O15 O 0.7608(10) 0.8513(7) 0.1972(5) 0.138(11) Uani 0.53(4) 1 d D . P M 1
O141 O 0.8017(6) 0.8567(7) 0.1662(4) 0.097(8) Uani 0.47(4) 1 d D . P M 2
O151 O 0.7655(9) 0.8463(7) 0.2030(4) 0.087(5) Uani 0.47(4) 1 d D . P M 2
O131 O 0.7935(14) 0.7998(7) 0.1932(10) 0.112(12) Uani 0.47(4) 1 d D . P M 2
O16 O 0.64709(13) 0.78389(9) 0.09956(9) 0.0780(11) Uani 1 1 d . . . . .
H16 H 0.634625 0.799461 0.091872 0.117 Uiso 1 1 calc R U . . .
O17 O 0.71123(13) 0.96280(10) 0.08973(10) 0.0833(11) Uani 1 1 d . . . . .
O18 O 0.65462(13) 0.98320(9) 0.11398(9) 0.0792(11) Uani 1 1 d . . . . .
O19 O 0.65161(14) 0.98004(9) 0.06172(9) 0.0880(13) Uani 1 1 d . . . . .
O20 O 0.60111(12) 0.83499(8) 0.08141(9) 0.0776(11) Uani 1 1 d . . . . .
H20 H 0.586486 0.834300 0.066009 0.116 Uiso 1 1 calc R U . . .
O21 O 0.40949(12) 0.95778(9) 0.02917(10) 0.0834(12) Uani 1 1 d . . . . .
O22 O 0.46418(12) 0.98533(8) 0.05421(9) 0.0738(10) Uani 1 1 d . . . . .
O23 O 0.46336(14) 0.97691(9) 0.00223(9) 0.0817(11) Uani 1 1 d . . . . .
O24 O 0.52992(11) 0.83872(8) 0.04823(9) 0.0707(10) Uani 1 1 d . . . . .
H24 H 0.537473 0.831902 0.032558 0.106 Uiso 1 1 calc R U . . .
O28 O 0.45025(12) 0.78976(9) -0.02591(9) 0.0773(10) Uani 1 1 d . . . . .
H28 H 0.446982 0.769815 -0.026531 0.116 Uiso 1 1 calc R U . . .
O29 O 0.2984(6) 0.6957(6) 0.0453(5) 0.110(7) Uani 0.561(5) 1 d D . P D 1
O290 O 0.3037(8) 0.6965(6) 0.0555(6) 0.106(8) Uani 0.439(5) 1 d D . P D 2
O30 O 0.3133(2) 0.64436(14) 0.02867(16) 0.156(3) Uani 1 1 d D . . . .
O31 O 0.3512(2) 0.66137(15) 0.07163(16) 0.136(2) Uani 1 1 d D . . . .
O32 O 0.44019(13) 0.72547(10) -0.03412(10) 0.0848(12) Uani 1 1 d . . . . .
H32 H 0.460085 0.713730 -0.035465 0.127 Uiso 1 1 calc R U . . .
C33 C 0.59175(17) 0.89160(12) 0.08745(12) 0.0666(13) Uani 1 1 d . . . . .
C37 C 0.50230(17) 0.92224(12) 0.05944(13) 0.0688(14) Uani 1 1 d . . . . .
H37 H 0.507847 0.939017 0.072954 0.083 Uiso 1 1 calc R U . . .
C41 C 0.51171(17) 0.86841(11) 0.04378(12) 0.0634(13) Uani 1 1 d . . . . .
C29 C 0.65850(18) 0.86925(12) 0.08568(12) 0.0673(14) Uani 1 1 d . . . . .
C39 C 0.46762(17) 0.90319(12) 0.01615(12) 0.0657(13) Uani 1 1 d . . . . .
H39 H 0.449565 0.906962 -0.000136 0.079 Uiso 1 1 calc R U . . .
C36 C 0.52047(16) 0.89275(12) 0.06407(12) 0.0649(13) Uani 1 1 d . . . . .
C38 C 0.47627(17) 0.92780(12) 0.03559(12) 0.0660(13) Uani 1 1 d . . . . .
C32 C 0.60802(19) 0.92209(12) 0.08966(12) 0.0703(15) Uani 1 1 d . . . . .
H325 H 0.591146 0.940006 0.091619 0.084 Uiso 1 1 calc R U . . .
C35 C 0.54793(18) 0.88701(13) 0.09108(12) 0.0701(14) Uani 1 1 d . . . . .
H35C H 0.540196 0.901728 0.106384 0.084 Uiso 1 1 calc R U . . .
H35D H 0.543798 0.864854 0.097837 0.084 Uiso 1 1 calc R U . . .
C30 C 0.67397(18) 0.90020(12) 0.08834(12) 0.0687(14) Uani 1 1 d . . . . .
H30 H 0.701825 0.903217 0.089677 0.082 Uiso 1 1 calc R U . . .
C31 C 0.64886(19) 0.92698(13) 0.08905(12) 0.0716(15) Uani 1 1 d . . . . .
C42 C 0.47229(17) 0.84667(12) -0.00124(13) 0.0683(14) Uani 1 1 d . . . . .
H42C H 0.472741 0.855376 -0.021023 0.082 Uiso 1 1 calc R U . . .
H42D H 0.491909 0.829088 0.000748 0.082 Uiso 1 1 calc R U . . .
C26 C 0.69727(18) 0.82351(13) 0.11074(13) 0.0728(15) Uani 1 1 d . . . . .
C40 C 0.48495(17) 0.87280(12) 0.01999(13) 0.0661(13) Uani 1 1 d . . . . .
C44 C 0.40339(19) 0.84806(13) 0.01772(14) 0.0759(16) Uani 1 1 d . . . . .
H44 H 0.409610 0.867885 0.027023 0.091 Uiso 1 1 calc R U . . .
C28 C 0.68631(19) 0.84133(13) 0.08333(13) 0.0719(15) Uani 1 1 d . . . . .
H28C H 0.674022 0.826016 0.069068 0.086 Uiso 1 1 calc R U . . .
H28D H 0.710897 0.849340 0.075627 0.086 Uiso 1 1 calc R U . . .
C6 C 0.49655(19) 0.64246(15) 0.03950(16) 0.0831(17) Uani 1 1 d . . . . .
C52 C 0.3650(2) 0.68884(16) 0.02354(17) 0.090(2) Uani 1 1 d . . . . .
C43 C 0.43181(17) 0.83289(13) 0.00226(13) 0.0699(14) Uani 1 1 d . . . . .
C15 C 0.6857(2) 0.67698(15) 0.09604(15) 0.0832(17) Uani 1 1 d . . . . .
C25 C 0.72859(19) 0.83402(15) 0.12957(14) 0.0796(16) Uani 1 1 d . . . . .
H25 H 0.741866 0.853350 0.125496 0.096 Uiso 1 1 calc R U . . .
C18 C 0.7208(2) 0.70157(16) 0.14788(16) 0.0873(19) Uani 1 1 d . . . . .
H18 H 0.733198 0.709951 0.165289 0.105 Uiso 1 1 calc R U . . .
C16 C 0.71889(19) 0.66189(15) 0.10984(15) 0.0794(16) Uani 1 1 d . . . . .
H165 H 0.729526 0.643256 0.101594 0.095 Uiso 1 1 calc R U . . .
C20 C 0.67020(19) 0.70398(13) 0.10850(14) 0.0786(16) Uani 1 1 d . . . . .
C55 C 0.41641(18) 0.71248(14) -0.01424(14) 0.0759(16) Uani 1 1 d . . . . .
C45 C 0.36546(19) 0.83441(14) 0.01979(15) 0.0807(17) Uani 1 1 d . . . . .
C22 C 0.6900(2) 0.77682(14) 0.14214(14) 0.0811(17) Uani 1 1 d . . . . .
C47 C 0.38376(19) 0.79037(14) -0.01066(16) 0.0825(17) Uani 1 1 d . . . . .
C49 C 0.3716(2) 0.75971(15) -0.02652(17) 0.0896(19) Uani 1 1 d . . . . .
H49C H 0.342561 0.760192 -0.031057 0.108 Uiso 1 1 calc R U . . .
H49D H 0.384121 0.759344 -0.045058 0.108 Uiso 1 1 calc R U . . .
C27 C 0.67829(18) 0.79513(13) 0.11764(13) 0.0717(15) Uani 1 1 d . . . . .
C53 C 0.4002(2) 0.67224(16) 0.01965(15) 0.0873(19) Uani 1 1 d . . . . .
H53 H 0.406220 0.653173 0.030231 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7221(2) 0.78846(17) 0.15997(16) 0.094(2) Uani 1 1 d . . . . .
H23 H 0.731135 0.776373 0.176491 0.113 Uiso 1 1 calc R U . . .
C48 C 0.42116(17) 0.80344(13) -0.01127(14) 0.0719(15) Uani 1 1 d . . . . .
C19 C 0.6873(2) 0.71676(14) 0.13478(14) 0.0814(17) Uani 1 1 d . . . . .
C46 C 0.3559(2) 0.80625(14) 0.00507(16) 0.0864(18) Uani 1 1 d . . . . .
H46 H 0.330095 0.797555 0.005642 0.104 Uiso 1 1 calc R U . . .
C50 C 0.3820(2) 0.72926(15) -0.01053(16) 0.0841(18) Uani 1 1 d . . . . .
C14 C 0.6668(2) 0.66218(16) 0.06839(15) 0.0871(18) Uani 1 1 d . . . . .
H14C H 0.652304 0.678956 0.056847 0.104 Uiso 1 1 calc R U . . .
H14D H 0.687772 0.653621 0.056822 0.104 Uiso 1 1 calc R U . . .
C34 C 0.61744(18) 0.86543(12) 0.08483(12) 0.0686(14) Uani 1 1 d . . . . .
C12 C 0.6388(2) 0.63570(15) 0.07463(17) 0.093(2) Uani 1 1 d . . . . .
C54 C 0.42617(19) 0.68371(14) 0.00029(14) 0.0792(16) Uani 1 1 d . . . . .
C24 C 0.7408(2) 0.81648(17) 0.15445(15) 0.0890(19) Uani 1 1 d . . . . .
C56 C 0.4635(2) 0.66577(16) -0.00634(15) 0.0882(18) Uani 1 1 d . . . . .
H56C H 0.460166 0.657654 -0.026393 0.106 Uiso 1 1 calc R U . . .
H56D H 0.485975 0.680935 -0.005126 0.106 Uiso 1 1 calc R U . . .
C17 C 0.7362(2) 0.67412(16) 0.13555(16) 0.0858(19) Uani 1 1 d . . . . .
C13 C 0.5983(2) 0.64093(17) 0.07810(16) 0.0911(19) Uani 1 1 d . . . . .
C10 C 0.6278(3) 0.57976(19) 0.0831(2) 0.132(4) Uani 1 1 d . . . . .
C11 C 0.6530(3) 0.60437(18) 0.0775(2) 0.117(3) Uani 1 1 d . . . . .
H11 H 0.680149 0.600066 0.075520 0.141 Uiso 1 1 calc R U . . .
C21 C 0.6704(2) 0.74562(15) 0.14865(15) 0.0872(18) Uani 1 1 d . . . . .
H21C H 0.672459 0.742413 0.169816 0.105 Uiso 1 1 calc R U . . .
H21D H 0.641974 0.747168 0.142235 0.105 Uiso 1 1 calc R U . . .
C1 C 0.47317(19) 0.63815(16) 0.01363(16) 0.0851(17) Uani 1 1 d . . . . .
C3 C 0.4655(3) 0.5825(2) 0.0266(3) 0.138(4) Uani 1 1 d . . . . .
C2 C 0.4581(2) 0.60791(17) 0.00749(19) 0.104(2) Uani 1 1 d . . . . .
H2 H 0.442481 0.604390 -0.010048 0.125 Uiso 1 1 calc R U . . .
C7 C 0.5293(3) 0.6221(2) 0.08723(19) 0.121(3) Uani 1 1 d . . . . .
H7A H 0.520174 0.607330 0.101997 0.146 Uiso 1 1 calc R U . . .
H7B H 0.526008 0.644325 0.094120 0.146 Uiso 1 1 calc R U . . .
C9 C 0.5890(4) 0.5848(2) 0.0853(2) 0.143(4) Uani 1 1 d . . . . .
H9 H 0.572173 0.567084 0.088246 0.171 Uiso 1 1 calc R U . . .
C5 C 0.5047(2) 0.61736(18) 0.05930(17) 0.100(2) Uani 1 1 d . . . . .
C51 C 0.3557(2) 0.71715(16) 0.00860(17) 0.094(2) Uani 1 1 d . . . . .
H51 H 0.331719 0.728133 0.011370 0.113 Uiso 1 1 calc R U . . .
C4 C 0.4886(3) 0.5872(2) 0.0519(2) 0.134(4) Uani 1 1 d . . . . .
H409 H 0.493873 0.569672 0.064600 0.161 Uiso 1 1 calc R U . . .
C8 C 0.5729(3) 0.6159(2) 0.08330(17) 0.109(3) Uani 1 1 d . . . . .
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
O1S C2S C3S 106.9(6) . . ?
O1I C2I C1I 108.4(6) . . ?
O2I C2I C1I 109.0(7) . . ?
C5X O1X C8X 119.3(6) . . ?
C13X O2X C12X 118.2(6) . . ?
N2X C1X N1X 118.7(8) . . ?
N2X C1X C2X 121.3(6) . . ?
N1X C1X C2X 120.0(8) . . ?
C7X C2X C3X 117.9(7) . . ?
C7X C2X C1X 120.8(7) . . ?
C3X C2X C1X 121.3(6) . . ?
C4X C3X C2X 122.0(7) . . ?
C3X C4X C5X 119.6(7) . . ?
O1X C5X C6X 117.3(7) . . ?
O1X C5X C4X 123.1(7) . . ?
C6X C5X C4X 119.6(7) . . ?
C5X C6X C7X 120.3(7) . . ?
C2X C7X C6X 120.6(7) . . ?
O1X C8X C9X 112.3(7) . . ?
C8X C9X C10X 112.2(7) . . ?
C11X C10X C9X 111.9(7) . . ?
C12X C11X C10X 114.8(8) . . ?
O2X C12X C11X 106.5(6) . . ?
O2X C13X C14X 126.0(6) . . ?
O2X C13X C18X 114.8(7) . . ?
C14X C13X C18X 119.1(7) . . ?
C15X C14X C13X 120.3(6) . . ?
C14X C15X C16X 121.8(6) . . ?
C17X C16X C15X 117.8(7) . . ?
C17X C16X C19X 119.2(6) . . ?
C15X C16X C19X 122.8(6) . . ?
C16X C17X C18X 121.6(7) . . ?
C17X C18X C13X 119.4(7) . . ?
N4X C19X N3X 119.2(6) . . ?
N4X C19X C16X 119.0(5) . . ?
N3X C19X C16X 121.7(6) . . ?
C8Y O1Y C5Y 118.2(12) . . ?
C13Y O2Y C12Y 120.2(6) . . ?
N1Y C1Y N2Y 118.8(15) . . ?
N1Y C1Y C2Y 123.6(16) . . ?
N2Y C1Y C2Y 117.3(13) . . ?
C3Y C2Y C7Y 123.1(14) . . ?
C3Y C2Y C1Y 121.2(14) . . ?
C7Y C2Y C1Y 115.6(14) . . ?
C2Y C3Y C4Y 121.4(14) . . ?
C3Y C4Y C5Y 115.3(13) . . ?
C6Y C5Y C4Y 122.7(13) . . ?
C6Y C5Y O1Y 116.2(15) . . ?
C4Y C5Y O1Y 121.0(14) . . ?
C5Y C6Y C7Y 120.9(13) . . ?
C6Y C7Y C2Y 116.5(13) . . ?
O1Y C8Y C9Y 113.4(16) . . ?
C10Y C9Y C8Y 116.7(14) . . ?
C9Y C10Y C11Y 116.9(13) . . ?
C12Y C11Y C10Y 110.6(9) . . ?
O2Y C12Y C11Y 108.1(7) . . ?
O2Y C13Y C14Y 126.5(7) . . ?
O2Y C13Y C18Y 116.4(7) . . ?
C14Y C13Y C18Y 117.1(8) . . ?
C13Y C14Y C15Y 121.0(7) . . ?
C16Y C15Y C14Y 119.9(7) . . ?
C17Y C16Y C15Y 118.6(7) . . ?
C17Y C16Y C19Y 121.1(6) . . ?
C15Y C16Y C19Y 120.3(6) . . ?
C18Y C17Y C16Y 120.9(6) . . ?
C17Y C18Y C13Y 122.3(7) . . ?
N4Y C19Y N3Y 117.5(7) . . ?
N4Y C19Y C16Y 121.8(6) . . ?
N3Y C19Y C16Y 120.7(6) . . ?
C12H O2N C13N 133.0(10) . . ?
C12N O2N C13N 126.1(7) . . ?
N2N C1N N1N 121.5(10) . . ?
N2N C1N C2N 119.8(10) . . ?
N1N C1N C2N 118.7(9) . . ?
C7N C2N C3N 119.8(9) . . ?
C7N C2N C1N 120.8(9) . . ?
C3N C2N C1N 119.4(9) . . ?
C4N C3N C2N 119.9(9) . . ?
C3N C4N C5N 118.6(9) . . ?
C6N C5N O1H 142.4(14) . . ?
C6N C5N C4N 121.1(9) . . ?
O1H C5N C4N 96.2(12) . . ?
C6N C5N O1N 108.4(11) . . ?
C4N C5N O1N 130.4(11) . . ?
C5N C6N C7N 119.9(10) . . ?
C2N C7N C6N 120.6(10) . . ?
O2N C13N C14N 118.2(6) . . ?
O2N C13N C18N 121.0(6) . . ?
C14N C13N C18N 120.7(6) . . ?
C15N C14N C13N 119.0(6) . . ?
C14N C15N C16N 120.9(5) . . ?
C17N C16N C15N 118.8(5) . . ?
C17N C16N C19N 120.0(5) . . ?
C15N C16N C19N 121.1(5) . . ?
C18N C17N C16N 120.6(5) . . ?
C17N C18N C13N 119.9(5) . . ?
N4N C19N N3N 121.2(5) . . ?
N4N C19N C16N 119.9(5) . . ?
N3N C19N C16N 118.9(5) . . ?
C5N O1N C8N 114.1(12) . . ?
O1N C8N C9N 106.7(10) . . ?
C10N C9N C8N 115.1(11) . . ?
C9N C10N C11N 113.4(11) . . ?
C12N C11N C10N 114.0(11) . . ?
O2N C12N C11N 112.0(9) . . ?
C5N O1H C8H 104.1(19) . . ?
O1H C8H C9H 107.2(19) . . ?
C10H C9H C8H 116(2) . . ?
C9H C10H C11H 117(2) . . ?
C12H C11H C10H 112.5(17) . . ?
O2N C12H C11H 113.3(19) . . ?
O271 S71 O251 122.7(11) . . ?
O271 S71 O261 105.7(9) . . ?
O251 S71 O261 106.0(9) . . ?
O271 S71 C45 107.9(6) . . ?
O251 S71 C45 103.7(8) . . ?
O261 S71 C45 110.7(7) . . ?
C5M O1M C8M 117.9(11) . . ?
C13M O2M C12M 122.0(13) . . ?
N1M C1M N2M 115.7(14) . . ?
N1M C1M C2M 122.9(15) . . ?
N2M C1M C2M 121.3(11) . . ?
C3M C2M C7M 118.2(13) . . ?
C3M C2M C1M 121.8(15) . . ?
C7M C2M C1M 120.0(14) . . ?
C2M C3M C4M 119.6(17) . . ?
C5M C4M C3M 119.2(18) . . ?
C4M C5M O1M 123.3(16) . . ?
C4M C5M C6M 121.9(14) . . ?
O1M C5M C6M 114.8(15) . . ?
C7M C6M C5M 119.5(14) . . ?
C6M C7M C2M 121.6(12) . . ?
O1M C8M C9M 109.4(11) . . ?
C10M C9M C8M 105.5(13) . . ?
C9M C10M C11M 115.3(13) . . ?
C10M C11M C12M 111.9(16) . . ?
O2M C12M C11M 100.8(13) . . ?
O2M C13M C18M 115.5(16) . . ?
O2M C13M C14M 124.0(14) . . ?
C18M C13M C14M 120.4(16) . . ?
C15M C14M C13M 119.1(15) . . ?
C16M C15M C14M 119.4(18) . . ?
C17M C16M C15M 116.8(18) . . ?
C17M C16M C19M 122.0(15) . . ?
C15M C16M C19M 121.1(16) . . ?
C18M C17M C16M 126(2) . . ?
C13M C18M C17M 118(2) . . ?
N3M C19M N4M 120.7(14) . . ?
N3M C19M C16M 119.4(16) . . ?
N4M C19M C16M 119.8(12) . . ?
C5Z O1Z C8Z 113.5(17) . . ?
C13Z O2Z C12Z 121.2(15) . . ?
N2Z C1Z N1Z 104.2(15) . . ?
N2Z C1Z C2Z 130.1(18) . . ?
N1Z C1Z C2Z 123.0(16) . . ?
C7Z C2Z C3Z 114.8(14) . . ?
C7Z C2Z C1Z 116.3(16) . . ?
C3Z C2Z C1Z 128.3(18) . . ?
C2Z C3Z C4Z 122.2(17) . . ?
C5Z C4Z C3Z 119.6(18) . . ?
C4Z C5Z O1Z 126.7(18) . . ?
C4Z C5Z C6Z 118.7(15) . . ?
O1Z C5Z C6Z 114.6(18) . . ?
C7Z C6Z C5Z 120.1(17) . . ?
C6Z C7Z C2Z 124.6(16) . . ?
C9Z C8Z O1Z 103.1(17) . . ?
C8Z C9Z C10Z 108.9(19) . . ?
C11Z C10Z C9Z 112.9(19) . . ?
C12Z C11Z C10Z 106.7(17) . . ?
O2Z C12Z C11Z 108.0(16) . . ?
O2Z C13Z C14Z 127.2(12) . . ?
O2Z C13Z C18Z 113.5(13) . . ?
C14Z C13Z C18Z 119.3(12) . . ?
C15Z C14Z C13Z 123.4(12) . . ?
C14Z C15Z C16Z 118.2(12) . . ?
C17Z C16Z C15Z 118.2(12) . . ?
C17Z C16Z C19Z 122.8(12) . . ?
C15Z C16Z C19Z 118.9(11) . . ?
C16Z C17Z C18Z 123.7(14) . . ?
C13Z C18Z C17Z 117.0(15) . . ?
N4Z C19Z N3Z 121.4(12) . . ?
N4Z C19Z C16Z 119.5(12) . . ?
N3Z C19Z C16Z 119.0(11) . . ?
O27 S7 O25 119.1(12) . . ?
O27 S7 O26 116.9(10) . . ?
O25 S7 O26 102.2(13) . . ?
O27 S7 C45 110.8(8) . . ?
O25 S7 C45 105.7(12) . . ?
O26 S7 C45 99.8(7) . . ?
C8P O1L C5L 129.2(16) . . ?
C5L O1L C8L 112.3(11) . . ?
C13L O2L C12L 126.4(12) . . ?
N2L C1L N1L 117.7(12) . . ?
N2L C1L C2L 123.1(11) . . ?
N1L C1L C2L 119.2(11) . . ?
C7L C2L C3L 117.1(9) . . ?
C7L C2L C1L 120.9(9) . . ?
C3L C2L C1L 121.9(8) . . ?
C4L C3L C2L 124.6(8) . . ?
C5L C4L C3L 115.0(9) . . ?
C4L C5L O1L 119.2(9) . . ?
C4L C5L C6L 123.1(9) . . ?
O1L C5L C6L 117.7(9) . . ?
C7L C6L C5L 118.6(8) . . ?
C6L C7L C2L 121.5(9) . . ?
C9L C8L O1L 104.9(16) . . ?
C8L C9L C10L 107.1(17) . . ?
C9L C10L C11L 103.6(16) . . ?
C12L C11L C10L 103.3(15) . . ?
O2L C12L C11L 109.0(15) . . ?
O2L C13L C18L 115.4(9) . . ?
O2L C13L C14L 123.9(10) . . ?
C18L C13L C14L 120.6(9) . . ?
C15L C14L C13L 120.1(11) . . ?
C16L C15L C14L 121.4(11) . . ?
C15L C16L C17L 118.3(10) . . ?
C15L C16L C19L 120.1(12) . . ?
C17L C16L C19L 120.1(12) . . ?
C16L C17L C18L 121.8(11) . . ?
C13L C18L C17L 117.5(10) . . ?
N4L C19L N3L 125.0(13) . . ?
N4L C19L C16L 116.6(12) . . ?
N3L C19L C16L 118.0(13) . . ?
O1L C8P C9P 107(3) . . ?
C8P C9P C10P 100(2) . . ?
C11P C10P C9P 146(3) . . ?
C10P C11P C12P 114(2) . . ?
O2L C12P C11P 108.6(19) . . ?
C5T O1T C8T 115.9(4) . . ?
C13T O2T C12T 117.7(5) . . ?
N2T C1T N1T 118.9(5) . . ?
N2T C1T C2T 120.4(5) . . ?
N1T C1T C2T 120.6(5) . . ?
C7T C2T C3T 119.0(5) . . ?
C7T C2T C1T 121.6(5) . . ?
C3T C2T C1T 119.4(5) . . ?
C4T C3T C2T 120.6(5) . . ?
C5T C4T C3T 120.0(5) . . ?
O1T C5T C4T 124.5(5) . . ?
O1T C5T C6T 115.7(5) . . ?
C4T C5T C6T 119.8(5) . . ?
C7T C6T C5T 120.0(5) . . ?
C6T C7T C2T 120.7(5) . . ?
O1T C8T C9T 107.7(5) . . ?
C10T C9T C8T 111.3(5) . . ?
C9T C10T C11T 113.7(6) . . ?
C12T C11T C10T 113.6(6) . . ?
O2T C12T C11T 108.5(6) . . ?
O2T C13T C14T 123.7(7) . . ?
O2T C13T C18T 115.8(7) . . ?
C14T C13T C18T 120.4(7) . . ?
C15T C14T C13T 118.7(10) . . ?
C16T C15T C14T 123.0(11) . . ?
C15T C16T C17T 119.2(8) . . ?
C15T C16T C19T 122.1(13) . . ?
C17T C16T C19T 118.7(13) . . ?
C16T C17T C18T 120.8(9) . . ?
C13T C18T C17T 117.7(8) . . ?
N4T C19T N3T 122.3(13) . . ?
N4T C19T C16T 119.8(15) . . ?
N3T C19T C16T 117.9(15) . . ?
C5K O1K C8K 117.7(4) . . ?
C13K O2K C12K 116.0(4) . . ?
N2K C1K N1K 120.0(5) . . ?
N2K C1K C2K 119.7(5) . . ?
N1K C1K C2K 120.4(5) . . ?
C3K C2K C7K 119.1(5) . . ?
C3K C2K C1K 120.3(5) . . ?
C7K C2K C1K 120.5(5) . . ?
C2K C3K C4K 120.5(5) . . ?
C5K C4K C3K 119.6(5) . . ?
O1K C5K C4K 115.3(5) . . ?
O1K C5K C6K 124.7(5) . . ?
C4K C5K C6K 120.0(5) . . ?
C7K C6K C5K 118.9(5) . . ?
C6K C7K C2K 121.7(5) . . ?
O1K C8K C9K 107.2(5) . . ?
C8K C9K C10K 112.6(5) . . ?
C9K C10K C11K 113.7(5) . . ?
C12K C11K C10K 110.5(5) . . ?
O2K C12K C11K 107.8(4) . . ?
C14K C13K O2K 124.6(5) . . ?
C14K C13K C18K 120.3(5) . . ?
O2K C13K C18K 115.0(5) . . ?
C13K C14K C15K 119.7(6) . . ?
C16K C15K C14K 120.9(6) . . ?
C17K C16K C15K 119.3(5) . . ?
C17K C16K C19K 122.3(6) . . ?
C15K C16K C19K 118.3(6) . . ?
C16K C17K C18K 120.4(6) . . ?
C17K C18K C13K 119.3(6) . . ?
N4K C19K N3K 121.0(7) . . ?
N4K C19K C16K 120.4(7) . . ?
N3K C19K C16K 118.5(7) . . ?
C5V O1V C8V 118.9(15) . . ?
C13V O2V C12V 116.6(10) . . ?
N2V C1V N1V 118.4(12) . . ?
N2V C1V C2V 123.8(12) . . ?
N1V C1V C2V 117.8(11) . . ?
C7V C2V C3V 117.6(10) . . ?
C7V C2V C1V 120.4(12) . . ?
C3V C2V C1V 122.0(12) . . ?
C2V C3V C4V 122.2(12) . . ?
C5V C4V C3V 117.7(11) . . ?
C4V C5V O1V 124.5(11) . . ?
C4V C5V C6V 121.2(11) . . ?
O1V C5V C6V 114.2(11) . . ?
C7V C6V C5V 120.0(11) . . ?
C2V C7V C6V 121.3(11) . . ?
O1V C8V C9V 109.4(13) . . ?
C8V C9V C10V 110.5(12) . . ?
C11V C10V C9V 113.1(10) . . ?
C12V C11V C10V 111.5(11) . . ?
O2V C12V C11V 109.1(11) . . ?
O2V C13V C18V 123.9(10) . . ?
O2V C13V C14V 116.6(10) . . ?
C18V C13V C14V 119.6(10) . . ?
C15V C14V C13V 120.3(10) . . ?
C14V C15V C16V 120.6(10) . . ?
C17V C16V C15V 118.6(9) . . ?
C17V C16V C19V 122.5(9) . . ?
C15V C16V C19V 118.7(9) . . ?
C16V C17V C18V 122.0(10) . . ?
C13V C18V C17V 118.8(11) . . ?
N4V C19V N3V 118.9(9) . . ?
N4V C19V C16V 120.1(8) . . ?
N3V C19V C16V 120.9(9) . . ?
C5F O1F C8F 117.2(19) . . ?
C13F O2F C12F 123.1(17) . . ?
N2F C1F N1F 116(2) . . ?
N2F C1F C2F 124(2) . . ?
N1F C1F C2F 118.1(19) . . ?
C7F C2F C3F 119.4(15) . . ?
C7F C2F C1F 119.7(18) . . ?
C3F C2F C1F 120.6(17) . . ?
C2F C3F C4F 120.6(17) . . ?
C5F C4F C3F 118.0(17) . . ?
C4F C5F O1F 120.6(17) . . ?
C4F C5F C6F 121.8(16) . . ?
O1F C5F C6F 117.5(17) . . ?
C7F C6F C5F 119.7(18) . . ?
C6F C7F C2F 120.3(17) . . ?
O1F C8F C9F 108.0(19) . . ?
C8F C9F C10F 108.7(18) . . ?
C11F C10F C9F 111.2(18) . . ?
C12F C11F C10F 112.0(18) . . ?
O2F C12F C11F 111.2(18) . . ?
O2F C13F C18F 122.4(16) . . ?
O2F C13F C14F 118.3(16) . . ?
C18F C13F C14F 119.2(14) . . ?
C15F C14F C13F 119.8(16) . . ?
C14F C15F C16F 122.0(16) . . ?
C17F C16F C15F 118.0(14) . . ?
C17F C16F C19F 122.4(14) . . ?
C15F C16F C19F 118.7(14) . . ?
C16F C17F C18F 121.3(16) . . ?
C13F C18F C17F 119.5(16) . . ?
N4F C19F N3F 118.8(17) . . ?
N4F C19F C16F 119.6(14) . . ?
N3F C19F C16F 119.1(15) . . ?
O2A S1A O3A 112.8(6) . . ?
O2A S1A O1A 112.2(7) . . ?
O3A S1A O1A 106.5(6) . . ?
O1A1 S1A O3A1 129.8(16) . . ?
O1A1 S1A O2A1 113.7(16) . . ?
O3A1 S1A O2A1 98.1(15) . . ?
O1A1 S1A C3A 105.6(9) . . ?
O2A S1A C3A 110.6(4) . . ?
O3A S1A C3A 108.7(3) . . ?
O1A S1A C3A 105.7(4) . . ?
O3A1 S1A C3A 103.2(6) . . ?
O2A1 S1A C3A 103.3(8) . . ?
O7A S2A O6A 112.2(2) . . ?
O7A S2A O5A 112.7(3) . . ?
O6A S2A O5A 112.3(2) . . ?
O7A S2A C10A 106.6(2) . . ?
O6A S2A C10A 107.6(3) . . ?
O5A S2A C10A 104.8(2) . . ?
O10A S3A O9A 112.8(3) . . ?
O10A S3A O11A 112.5(3) . . ?
O9A S3A O11A 112.1(2) . . ?
O10A S3A C17A 106.9(2) . . ?
O9A S3A C17A 106.7(3) . . ?
O11A S3A C17A 105.4(3) . . ?
O14A S4A O15A 118.5(4) . . ?
O14A S4A O13A 107.5(5) . . ?
O15A S4A O13A 107.7(5) . . ?
O14A S4A C24A 107.7(4) . . ?
O15A S4A C24A 108.2(4) . . ?
O13A S4A C24A 106.7(4) . . ?
O19A S5A O17A 114.0(6) . . ?
O19A S5A O18A 115.4(6) . . ?
O17A S5A O18A 107.2(8) . . ?
O19A S5A C31A 104.5(4) . . ?
O17A S5A C31A 107.2(5) . . ?
O18A S5A C31A 108.2(5) . . ?
O22A S6A O21A 112.9(4) . . ?
O22A S6A O23A 111.3(4) . . ?
O21A S6A O23A 113.4(4) . . ?
O22A S6A C38A 107.7(3) . . ?
O21A S6A C38A 106.3(3) . . ?
O23A S6A C38A 104.6(3) . . ?
O27A S7A O25A 113.1(3) . . ?
O27A S7A O26A 112.3(3) . . ?
O25A S7A O26A 111.0(3) . . ?
O27A S7A C45A 106.9(3) . . ?
O25A S7A C45A 106.3(3) . . ?
O26A S7A C45A 106.6(3) . . ?
O29A S8A O30A 111.5(5) . . ?
O29A S8A O31A 112.8(6) . . ?
O30A S8A O31A 111.0(5) . . ?
O29A S8A C52A 107.1(4) . . ?
O30A S8A C52A 106.3(4) . . ?
O31A S8A C52A 107.8(4) . . ?
C6A C1A C2A 118.9(5) . . ?
C6A C1A C56A 120.6(5) . . ?
C2A C1A C56A 120.4(5) . . ?
C1A C2A C3A 120.3(5) . . ?
C4A C3A C2A 119.8(5) . . ?
C4A C3A S1A 120.0(5) . . ?
C2A C3A S1A 120.2(4) . . ?
C3A C4A C5A 121.1(5) . . ?
C4A C5A C6A 118.4(5) . . ?
C4A C5A C7A 119.9(5) . . ?
C6A C5A C7A 121.7(5) . . ?
O4A C6A C1A 116.7(5) . . ?
O4A C6A C5A 121.7(5) . . ?
C1A C6A C5A 121.5(5) . . ?
C5A C7A C8A 113.4(5) . . ?
C9A C8A C13A 118.4(6) . . ?
C9A C8A C7A 119.0(5) . . ?
C13A C8A C7A 122.4(5) . . ?
C8A C9A C10A 120.4(5) . . ?
C9A C10A C11A 119.7(5) . . ?
C9A C10A S2A 118.4(4) . . ?
C11A C10A S2A 121.9(5) . . ?
C13A C12A C11A 118.1(5) . . ?
C13A C12A C14A 123.6(5) . . ?
C11A C12A C14A 118.3(5) . . ?
C10A C11A C12A 120.4(5) . . ?
C12A C13A C8A 122.9(5) . . ?
C12A C13A O8A 121.8(5) . . ?
C8A C13A O8A 115.3(5) . . ?
C15A C14A C12A 113.7(5) . . ?
C20A C15A C16A 117.1(5) . . ?
C20A C15A C14A 121.9(5) . . ?
C16A C15A C14A 121.1(5) . . ?
C17A C16A C15A 121.5(5) . . ?
C16A C17A C18A 120.0(5) . . ?
C16A C17A S3A 123.5(4) . . ?
C18A C17A S3A 116.5(4) . . ?
C17A C18A C19A 121.0(6) . . ?
C20A C19A C18A 117.5(5) . . ?
C20A C19A C21A 123.8(5) . . ?
C18A C19A C21A 118.7(5) . . ?
O12A C20A C19A 120.3(5) . . ?
O12A C20A C15A 116.7(5) . . ?
C19A C20A C15A 122.9(5) . . ?
C19A C21A C22A 112.5(6) . . ?
C23A C22A C27A 118.9(6) . . ?
C23A C22A C21A 119.9(6) . . ?
C27A C22A C21A 121.1(5) . . ?
C24A C23A C22A 122.1(7) . . ?
C23A C24A C25A 117.8(7) . . ?
C23A C24A S4A 120.3(6) . . ?
C25A C24A S4A 121.7(6) . . ?
C24A C25A C26A 122.9(6) . . ?
C27A C26A C25A 117.1(6) . . ?
C27A C26A C28A 120.7(6) . . ?
C25A C26A C28A 122.1(6) . . ?
O16A C27A C22A 116.1(5) . . ?
O16A C27A C26A 122.7(6) . . ?
C22A C27A C26A 121.1(6) . . ?
C29A C28A C26A 113.1(6) . . ?
C34A C29A C30A 117.6(8) . . ?
C34A C29A C28A 121.2(6) . . ?
C30A C29A C28A 121.1(8) . . ?
C31A C30A C29A 120.8(9) . . ?
C32A C31A C30A 119.8(8) . . ?
C32A C31A S5A 120.1(8) . . ?
C30A C31A S5A 119.8(9) . . ?
C31A C32A C33A 122.9(8) . . ?
C34A C33A C32A 116.2(9) . . ?
C34A C33A C35A 122.6(7) . . ?
C32A C33A C35A 121.3(8) . . ?
C33A C34A O20A 121.0(8) . . ?
C33A C34A C29A 122.5(7) . . ?
O20A C34A C29A 116.5(7) . . ?
C36A C35A C33A 113.2(7) . . ?
C37A C36A C41A 118.2(6) . . ?
C37A C36A C35A 119.2(6) . . ?
C41A C36A C35A 122.6(5) . . ?
C38A C37A C36A 121.0(7) . . ?
C37A C38A C39A 119.6(6) . . ?
C37A C38A S6A 120.1(6) . . ?
C39A C38A S6A 120.1(5) . . ?
C40A C39A C38A 121.4(6) . . ?
C41A C40A C39A 118.3(7) . . ?
C41A C40A C42A 122.2(5) . . ?
C39A C40A C42A 119.5(6) . . ?
C40A C41A O24A 123.7(6) . . ?
C40A C41A C36A 121.4(6) . . ?
O24A C41A C36A 114.9(6) . . ?
C43A C42A C40A 112.9(6) . . ?
C44A C43A C48A 118.0(6) . . ?
C44A C43A C42A 123.3(6) . . ?
C48A C43A C42A 118.7(6) . . ?
C43A C44A C45A 121.8(6) . . ?
C44A C45A C46A 119.3(6) . . ?
C44A C45A S7A 119.8(5) . . ?
C46A C45A S7A 120.9(5) . . ?
C47A C46A C45A 120.7(6) . . ?
C46A C47A C48A 118.2(6) . . ?
C46A C47A C49A 118.7(6) . . ?
C48A C47A C49A 123.0(6) . . ?
O28A C48A C47A 121.8(6) . . ?
O28A C48A C43A 116.2(6) . . ?
C47A C48A C43A 122.0(6) . . ?
C50A C49A C47A 114.8(5) . . ?
C51A C50A C55A 118.5(6) . . ?
C51A C50A C49A 119.7(6) . . ?
C55A C50A C49A 121.8(6) . . ?
C50A C51A C52A 119.9(6) . . ?
C53A C52A C51A 120.5(6) . . ?
C53A C52A S8A 120.2(5) . . ?
C51A C52A S8A 119.3(6) . . ?
C52A C53A C54A 120.8(6) . . ?
C53A C54A C55A 117.5(6) . . ?
C53A C54A C56A 120.9(5) . . ?
C55A C54A C56A 121.5(6) . . ?
O32A C55A C50A 115.9(5) . . ?
O32A C55A C54A 121.3(5) . . ?
C50A C55A C54A 122.7(6) . . ?
C1A C56A C54A 115.2(6) . . ?
O10 S3 O11 105.1(7) . . ?
O10 S3 O9 119.8(8) . . ?
O11 S3 O9 110.0(6) . . ?
O10 S3 C17 107.2(4) . . ?
O11 S3 C17 107.8(4) . . ?
O9 S3 C17 106.5(4) . . ?
O2 S1 O3 109.0(14) . . ?
O2 S1 O1 123.8(14) . . ?
O3 S1 O1 117.6(10) . . ?
O2E S1 O1E 93.9(17) . . ?
O2E S1 O3E 97.9(15) . . ?
O1E S1 O3E 134.8(15) . . ?
O2 S1 C3 100.4(9) . . ?
O3 S1 C3 91.8(11) . . ?
O2E S1 C3 108.9(9) . . ?
O1 S1 C3 107.4(6) . . ?
O1E S1 C3 115.6(10) . . ?
O3E S1 C3 101.5(7) . . ?
O5 S2 O6 113.3(9) . . ?
O61 S2 O51 113(2) . . ?
O61 S2 O71 134.1(18) . . ?
O51 S2 O71 105.4(19) . . ?
O5 S2 O7 116.6(10) . . ?
O6 S2 O7 104.8(10) . . ?
O5 S2 C10 107.6(8) . . ?
O61 S2 C10 105.8(15) . . ?
O6 S2 C10 105.1(6) . . ?
O51 S2 C10 94(2) . . ?
O71 S2 C10 95.9(9) . . ?
O7 S2 C10 108.8(6) . . ?
O15 S4 O13 124(2) . . ?
O131 S4 O151 98(2) . . ?
O131 S4 O141 134(3) . . ?
O151 S4 O141 97.4(17) . . ?
O15 S4 O14 124.4(17) . . ?
O13 S4 O14 94.6(19) . . ?
O131 S4 C24 103(2) . . ?
O15 S4 C24 101.8(14) . . ?
O13 S4 C24 109.2(18) . . ?
O151 S4 C24 109.9(13) . . ?
O141 S4 C24 111.7(6) . . ?
O14 S4 C24 100.8(8) . . ?
O19 S5 O17 111.9(3) . . ?
O19 S5 O18 111.7(3) . . ?
O17 S5 O18 113.2(2) . . ?
O19 S5 C31 104.8(2) . . ?
O17 S5 C31 106.5(3) . . ?
O18 S5 C31 108.3(3) . . ?
O21 S6 O22 111.4(3) . . ?
O21 S6 O23 112.1(3) . . ?
O22 S6 O23 113.0(3) . . ?
O21 S6 C38 106.5(2) . . ?
O22 S6 C38 107.1(2) . . ?
O23 S6 C38 106.1(3) . . ?
O31 S8 O30 111.9(5) . . ?
O31 S8 O29 121.2(10) . . ?
O30 S8 O29 106.3(11) . . ?
O31 S8 O290 102.1(12) . . ?
O30 S8 O290 119.9(13) . . ?
O31 S8 C52 107.0(4) . . ?
O30 S8 C52 105.4(3) . . ?
O29 S8 C52 103.7(12) . . ?
O290 S8 C52 110.0(13) . . ?
C32 C33 C34 118.2(5) . . ?
C32 C33 C35 119.6(5) . . ?
C34 C33 C35 121.9(5) . . ?
C38 C37 C36 121.5(5) . . ?
C40 C41 O24 119.4(4) . . ?
C40 C41 C36 122.2(4) . . ?
O24 C41 C36 118.4(5) . . ?
C30 C29 C34 118.3(5) . . ?
C30 C29 C28 119.2(6) . . ?
C34 C29 C28 122.4(5) . . ?
C38 C39 C40 121.4(5) . . ?
C37 C36 C41 118.0(5) . . ?
C37 C36 C35 120.3(5) . . ?
C41 C36 C35 121.7(4) . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 S6 122.2(4) . . ?
C39 C38 S6 118.4(4) . . ?
C33 C32 C31 121.3(5) . . ?
C33 C35 C36 115.5(5) . . ?
C29 C30 C31 120.8(6) . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 S5 120.1(4) . . ?
C30 C31 S5 120.8(5) . . ?
C43 C42 C40 114.9(5) . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 C28 120.4(6) . . ?
C27 C26 C28 121.8(6) . . ?
C41 C40 C39 117.6(5) . . ?
C41 C40 C42 124.1(5) . . ?
C39 C40 C42 118.3(5) . . ?
C43 C44 C45 121.2(5) . . ?
C26 C28 C29 116.0(5) . . ?
O4 C6 C1 118.4(6) . . ?
O4 C6 C5 119.2(6) . . ?
C1 C6 C5 122.4(6) . . ?
C51 C52 C53 121.1(7) . . ?
C51 C52 S8 119.7(6) . . ?
C53 C52 S8 119.0(6) . . ?
C44 C43 C48 117.4(5) . . ?
C44 C43 C42 123.5(5) . . ?
C48 C43 C42 119.1(5) . . ?
C20 C15 C16 119.3(6) . . ?
C20 C15 C14 122.2(6) . . ?
C16 C15 C14 118.4(6) . . ?
C26 C25 C24 121.1(6) . . ?
C19 C18 C17 120.6(7) . . ?
C17 C16 C15 120.1(6) . . ?
O12 C20 C15 119.3(6) . . ?
O12 C20 C19 119.3(6) . . ?
C15 C20 C19 121.4(6) . . ?
O32 C55 C50 115.1(6) . . ?
O32 C55 C54 121.9(6) . . ?
C50 C55 C54 122.9(6) . . ?
C46 C45 C44 119.1(6) . . ?
C46 C45 S71 114.8(6) . . ?
C44 C45 S71 125.7(5) . . ?
C46 C45 S7 127.4(6) . . ?
C44 C45 S7 113.2(5) . . ?
C23 C22 C27 116.7(6) . . ?
C23 C22 C21 121.1(6) . . ?
C27 C22 C21 122.2(6) . . ?
C48 C47 C46 118.6(6) . . ?
C48 C47 C49 122.6(6) . . ?
C46 C47 C49 118.8(6) . . ?
C50 C49 C47 115.3(6) . . ?
O16 C27 C26 119.5(5) . . ?
O16 C27 C22 117.7(5) . . ?
C26 C27 C22 122.7(6) . . ?
C54 C53 C52 120.0(7) . . ?
C24 C23 C22 122.4(6) . . ?
O28 C48 C47 122.9(5) . . ?
O28 C48 C43 114.5(5) . . ?
C47 C48 C43 122.5(6) . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 C21 120.1(6) . . ?
C20 C19 C21 121.8(6) . . ?
C45 C46 C47 121.1(6) . . ?
C55 C50 C51 118.7(7) . . ?
C55 C50 C49 122.5(7) . . ?
C51 C50 C49 118.8(6) . . ?
C12 C14 C15 111.6(6) . . ?
O20 C34 C29 119.6(5) . . ?
O20 C34 C33 118.4(5) . . ?
C29 C34 C33 122.0(5) . . ?
C11 C12 C13 117.7(7) . . ?
C11 C12 C14 119.4(8) . . ?
C13 C12 C14 122.9(6) . . ?
C53 C54 C55 117.8(6) . . ?
C53 C54 C56 122.6(6) . . ?
C55 C54 C56 119.5(6) . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 S4 119.3(5) . . ?
C25 C24 S4 121.4(5) . . ?
C1 C56 C54 113.5(6) . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 S3 119.3(6) . . ?
C18 C17 S3 120.2(6) . . ?
O8 C13 C8 120.3(7) . . ?
O8 C13 C12 118.0(6) . . ?
C8 C13 C12 121.7(7) . . ?
C9 C10 C11 121.6(8) . . ?
C9 C10 S2 122.0(7) . . ?
C11 C10 S2 116.1(9) . . ?
C10 C11 C12 120.3(9) . . ?
C19 C21 C22 114.8(6) . . ?
C2 C1 C6 118.1(6) . . ?
C2 C1 C56 120.9(6) . . ?
C6 C1 C56 121.1(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 S1 121.4(7) . . ?
C2 C3 S1 118.7(7) . . ?
C1 C2 C3 121.1(7) . . ?
C5 C7 C8 110.8(8) . . ?
C10 C9 C8 121.1(8) . . ?
C4 C5 C6 117.0(7) . . ?
C4 C5 C7 120.7(7) . . ?
C6 C5 C7 122.3(7) . . ?
C52 C51 C50 119.4(7) . . ?
C3 C4 C5 121.6(8) . . ?
C13 C8 C9 117.6(9) . . ?
C13 C8 C7 120.7(8) . . ?
C9 C8 C7 121.6(8) . . ?
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
O1S C2S 1.435(7) . ?
C2S C3S 1.529(10) . ?
C2I O1I 1.469(9) . ?
C2I O2I 1.487(11) . ?
C2I C1I 1.488(10) . ?
N1X C1X 1.349(8) . ?
N2X C1X 1.322(9) . ?
N3X C19X 1.322(7) . ?
N4X C19X 1.314(8) . ?
O1X C5X 1.356(8) . ?
O1X C8X 1.439(9) . ?
O2X C13X 1.362(8) . ?
O2X C12X 1.425(8) . ?
C1X C2X 1.458(10) . ?
C2X C7X 1.394(9) . ?
C2X C3X 1.395(9) . ?
C3X C4X 1.381(9) . ?
C4X C5X 1.391(9) . ?
C5X C6X 1.390(10) . ?
C6X C7X 1.397(10) . ?
C8X C9X 1.476(10) . ?
C9X C10X 1.555(11) . ?
C10X C11X 1.504(10) . ?
C11X C12X 1.501(10) . ?
C13X C14X 1.376(9) . ?
C13X C18X 1.388(9) . ?
C14X C15X 1.367(9) . ?
C15X C16X 1.375(8) . ?
C16X C17X 1.375(9) . ?
C16X C19X 1.469(9) . ?
C17X C18X 1.387(10) . ?
N1Y C1Y 1.316(16) . ?
N2Y C1Y 1.330(17) . ?
N3Y C19Y 1.326(9) . ?
N4Y C19Y 1.319(8) . ?
O1Y C8Y 1.391(15) . ?
O1Y C5Y 1.420(14) . ?
O2Y C13Y 1.356(9) . ?
O2Y C12Y 1.413(9) . ?
C1Y C2Y 1.480(19) . ?
C2Y C3Y 1.361(16) . ?
C2Y C7Y 1.391(16) . ?
C3Y C4Y 1.388(17) . ?
C4Y C5Y 1.413(18) . ?
C5Y C6Y 1.372(16) . ?
C6Y C7Y 1.378(16) . ?
C8Y C9Y 1.435(17) . ?
C9Y C10Y 1.370(16) . ?
C10Y C11Y 1.564(17) . ?
C11Y C12Y 1.532(13) . ?
C13Y C14Y 1.366(11) . ?
C13Y C18Y 1.393(9) . ?
C14Y C15Y 1.414(12) . ?
C15Y C16Y 1.380(9) . ?
C16Y C17Y 1.370(9) . ?
C16Y C19Y 1.465(10) . ?
C17Y C18Y 1.357(11) . ?
N1N C1N 1.307(11) . ?
N2N C1N 1.305(11) . ?
N3N C19N 1.318(7) . ?
N4N C19N 1.309(7) . ?
O2N C12H 1.215(17) . ?
O2N C12N 1.341(11) . ?
O2N C13N 1.363(8) . ?
C1N C2N 1.498(13) . ?
C2N C7N 1.375(12) . ?
C2N C3N 1.408(12) . ?
C3N C4N 1.390(12) . ?
C4N C5N 1.424(13) . ?
C5N C6N 1.351(13) . ?
C5N O1H 1.42(2) . ?
C5N O1N 1.428(16) . ?
C6N C7N 1.399(13) . ?
C13N C14N 1.389(9) . ?
C13N C18N 1.393(9) . ?
C14N C15N 1.389(9) . ?
C15N C16N 1.408(8) . ?
C16N C17N 1.393(8) . ?
C16N C19N 1.482(8) . ?
C17N C18N 1.383(8) . ?
O1N C8N 1.444(13) . ?
C8N C9N 1.526(17) . ?
C9N C10N 1.518(18) . ?
C10N C11N 1.523(16) . ?
C11N C12N 1.501(13) . ?
O1H C8H 1.446(18) . ?
C8H C9H 1.52(2) . ?
C9H C10H 1.50(2) . ?
C10H C11H 1.52(2) . ?
C11H C12H 1.502(19) . ?
S71 O271 1.439(12) . ?
S71 O251 1.451(10) . ?
S71 O261 1.510(12) . ?
S71 C45 1.698(11) . ?
N1M C1M 1.14(3) . ?
N2M C1M 1.297(15) . ?
N3M C19M 1.358(17) . ?
N4M C19M 1.367(19) . ?
O1M C5M 1.390(16) . ?
O1M C8M 1.501(15) . ?
O2M C13M 1.305(16) . ?
O2M C12M 1.479(17) . ?
C1M C2M 1.418(17) . ?
C2M C3M 1.394(19) . ?
C2M C7M 1.41(2) . ?
C3M C4M 1.44(2) . ?
C4M C5M 1.34(3) . ?
C5M C6M 1.40(2) . ?
C6M C7M 1.36(2) . ?
C8M C9M 1.543(14) . ?
C9M C10M 1.513(15) . ?
C10M C11M 1.519(15) . ?
C11M C12M 1.524(16) . ?
C13M C18M 1.35(2) . ?
C13M C14M 1.43(2) . ?
C14M C15M 1.42(3) . ?
C15M C16M 1.39(2) . ?
C16M C17M 1.37(2) . ?
C16M C19M 1.46(2) . ?
C17M C18M 1.35(3) . ?
N1Z C1Z 1.391(16) . ?
N2Z C1Z 1.298(16) . ?
N3Z C19Z 1.324(12) . ?
N4Z C19Z 1.288(13) . ?
O1Z C5Z 1.391(15) . ?
O1Z C8Z 1.470(16) . ?
O2Z C13Z 1.359(13) . ?
O2Z C12Z 1.401(14) . ?
C1Z C2Z 1.452(15) . ?
C2Z C7Z 1.372(15) . ?
C2Z C3Z 1.401(15) . ?
C3Z C4Z 1.404(16) . ?
C4Z C5Z 1.369(16) . ?
C5Z C6Z 1.393(16) . ?
C6Z C7Z 1.349(15) . ?
C8Z C9Z 1.459(18) . ?
C9Z C10Z 1.520(17) . ?
C10Z C11Z 1.515(17) . ?
C11Z C12Z 1.490(17) . ?
C13Z C14Z 1.376(14) . ?
C13Z C18Z 1.385(15) . ?
C14Z C15Z 1.368(14) . ?
C15Z C16Z 1.399(14) . ?
C16Z C17Z 1.368(14) . ?
C16Z C19Z 1.499(14) . ?
C17Z C18Z 1.396(16) . ?
S7 O27 1.381(15) . ?
S7 O25 1.46(2) . ?
S7 O26 1.508(14) . ?
S7 C45 1.871(12) . ?
N1L C1L 1.364(12) . ?
N2L C1L 1.298(11) . ?
N3L C19L 1.344(13) . ?
N4L C19L 1.315(14) . ?
O1L C8P 1.35(3) . ?
O1L C5L 1.366(10) . ?
O1L C8L 1.486(16) . ?
O2L C13L 1.344(9) . ?
O2L C12L 1.375(14) . ?
O2L C12P 1.46(3) . ?
C1L C2L 1.444(11) . ?
C2L C7L 1.379(10) . ?
C2L C3L 1.390(10) . ?
C3L C4L 1.389(11) . ?
C4L C5L 1.365(11) . ?
C5L C6L 1.413(11) . ?
C6L C7L 1.358(11) . ?
C8L C9L 1.473(17) . ?
C9L C10L 1.536(17) . ?
C10L C11L 1.537(17) . ?
C11L C12L 1.500(17) . ?
C13L C18L 1.366(12) . ?
C13L C14L 1.377(11) . ?
C14L C15L 1.366(12) . ?
C15L C16L 1.359(12) . ?
C16L C17L 1.365(13) . ?
C16L C19L 1.485(13) . ?
C17L C18L 1.419(12) . ?
C8P C9P 1.45(4) . ?
C9P C10P 1.78(4) . ?
C10P C11P 1.48(3) . ?
C11P C12P 1.51(3) . ?
N1T C1T 1.322(7) . ?
N2T C1T 1.305(7) . ?
N3T C19T 1.305(19) . ?
N4T C19T 1.285(19) . ?
O1T C5T 1.367(6) . ?
O1T C8T 1.459(7) . ?
O2T C13T 1.358(7) . ?
O2T C12T 1.432(7) . ?
C1T C2T 1.479(7) . ?
C2T C7T 1.391(8) . ?
C2T C3T 1.396(7) . ?
C3T C4T 1.393(7) . ?
C4T C5T 1.382(8) . ?
C5T C6T 1.398(7) . ?
C6T C7T 1.385(7) . ?
C8T C9T 1.524(8) . ?
C9T C10T 1.518(8) . ?
C10T C11T 1.526(10) . ?
C11T C12T 1.506(9) . ?
C13T C14T 1.394(11) . ?
C13T C18T 1.397(10) . ?
C14T C15T 1.384(12) . ?
C15T C16T 1.326(16) . ?
C16T C17T 1.395(15) . ?
C16T C19T 1.502(14) . ?
C17T C18T 1.414(11) . ?
N1K C1K 1.320(7) . ?
N2K C1K 1.310(7) . ?
N3K C19K 1.303(10) . ?
N4K C19K 1.297(10) . ?
O1K C5K 1.369(6) . ?
O1K C8K 1.436(6) . ?
O2K C13K 1.381(6) . ?
O2K C12K 1.463(6) . ?
C1K C2K 1.486(7) . ?
C2K C3K 1.383(8) . ?
C2K C7K 1.385(7) . ?
C3K C4K 1.394(7) . ?
C4K C5K 1.391(7) . ?
C5K C6K 1.403(8) . ?
C6K C7K 1.377(7) . ?
C8K C9K 1.516(8) . ?
C9K C10K 1.530(9) . ?
C10K C11K 1.552(8) . ?
C11K C12K 1.500(7) . ?
C13K C14K 1.365(8) . ?
C13K C18K 1.406(8) . ?
C14K C15K 1.390(8) . ?
C15K C16K 1.385(9) . ?
C16K C17K 1.382(9) . ?
C16K C19K 1.498(9) . ?
C17K C18K 1.390(8) . ?
N1V C1V 1.369(14) . ?
N2V C1V 1.311(13) . ?
N3V C19V 1.323(10) . ?
N4V C19V 1.320(9) . ?
O1V C5V 1.380(13) . ?
O1V C8V 1.442(13) . ?
O2V C13V 1.372(10) . ?
O2V C12V 1.436(10) . ?
C1V C2V 1.458(13) . ?
C2V C7V 1.375(14) . ?
C2V C3V 1.403(13) . ?
C3V C4V 1.409(13) . ?
C4V C5V 1.362(13) . ?
C5V C6V 1.397(12) . ?
C6V C7V 1.376(12) . ?
C8V C9V 1.476(14) . ?
C9V C10V 1.533(13) . ?
C10V C11V 1.508(12) . ?
C11V C12V 1.492(12) . ?
C13V C18V 1.384(12) . ?
C13V C14V 1.385(12) . ?
C14V C15V 1.377(11) . ?
C15V C16V 1.392(11) . ?
C16V C17V 1.355(11) . ?
C16V C19V 1.494(10) . ?
C17V C18V 1.401(11) . ?
N1F C1F 1.367(17) . ?
N2F C1F 1.295(17) . ?
N3F C19F 1.330(14) . ?
N4F C19F 1.315(14) . ?
O1F C5F 1.379(15) . ?
O1F C8F 1.461(16) . ?
O2F C13F 1.359(13) . ?
O2F C12F 1.414(14) . ?
C1F C2F 1.452(15) . ?
C2F C7F 1.391(16) . ?
C2F C3F 1.400(16) . ?
C3F C4F 1.402(15) . ?
C4F C5F 1.373(16) . ?
C5F C6F 1.395(15) . ?
C6F C7F 1.370(15) . ?
C8F C9F 1.473(16) . ?
C9F C10F 1.538(16) . ?
C10F C11F 1.512(16) . ?
C11F C12F 1.486(16) . ?
C13F C18F 1.380(14) . ?
C13F C14F 1.388(14) . ?
C14F C15F 1.370(14) . ?
C15F C16F 1.384(14) . ?
C16F C17F 1.361(14) . ?
C16F C19F 1.499(14) . ?
C17F C18F 1.406(14) . ?
S1A O1A1 1.22(2) . ?
S1A O2A 1.388(9) . ?
S1A O3A 1.490(6) . ?
S1A O1A 1.509(10) . ?
S1A O3A1 1.544(15) . ?
S1A O2A1 1.63(3) . ?
S1A C3A 1.764(6) . ?
S2A O7A 1.456(4) . ?
S2A O6A 1.464(4) . ?
S2A O5A 1.466(4) . ?
S2A C10A 1.765(5) . ?
S3A O10A 1.451(4) . ?
S3A O9A 1.457(4) . ?
S3A O11A 1.482(4) . ?
S3A C17A 1.760(5) . ?
S4A O14A 1.381(6) . ?
S4A O15A 1.391(6) . ?
S4A O13A 1.543(7) . ?
S4A C24A 1.754(7) . ?
S5A O19A 1.443(6) . ?
S5A O17A 1.457(12) . ?
S5A O18A 1.458(10) . ?
S5A C31A 1.765(8) . ?
S6A O22A 1.442(6) . ?
S6A O21A 1.454(6) . ?
S6A O23A 1.471(6) . ?
S6A C38A 1.744(6) . ?
S7A O27A 1.442(5) . ?
S7A O25A 1.459(5) . ?
S7A O26A 1.464(5) . ?
S7A C45A 1.766(7) . ?
S8A O29A 1.393(7) . ?
S8A O30A 1.415(7) . ?
S8A O31A 1.449(7) . ?
S8A C52A 1.766(7) . ?
O4A C6A 1.382(6) . ?
O8A C13A 1.394(6) . ?
O12A C20A 1.391(6) . ?
O16A C27A 1.388(7) . ?
O20A C34A 1.397(7) . ?
O24A C41A 1.392(7) . ?
O28A C48A 1.374(7) . ?
O32A C55A 1.381(7) . ?
C1A C6A 1.399(8) . ?
C1A C2A 1.399(8) . ?
C1A C56A 1.501(8) . ?
C2A C3A 1.404(9) . ?
C3A C4A 1.388(8) . ?
C4A C5A 1.399(8) . ?
C5A C6A 1.404(8) . ?
C5A C7A 1.518(8) . ?
C7A C8A 1.521(9) . ?
C8A C9A 1.389(7) . ?
C8A C13A 1.393(8) . ?
C9A C10A 1.401(8) . ?
C10A C11A 1.401(8) . ?
C12A C13A 1.381(8) . ?
C12A C11A 1.404(7) . ?
C12A C14A 1.526(8) . ?
C14A C15A 1.491(8) . ?
C15A C20A 1.403(8) . ?
C15A C16A 1.411(7) . ?
C16A C17A 1.375(8) . ?
C17A C18A 1.399(8) . ?
C18A C19A 1.404(8) . ?
C19A C20A 1.399(8) . ?
C19A C21A 1.498(8) . ?
C21A C22A 1.513(8) . ?
C22A C23A 1.384(9) . ?
C22A C27A 1.399(8) . ?
C23A C24A 1.380(10) . ?
C24A C25A 1.384(10) . ?
C25A C26A 1.403(10) . ?
C26A C27A 1.400(9) . ?
C26A C28A 1.516(10) . ?
C28A C29A 1.502(11) . ?
C29A C34A 1.399(11) . ?
C29A C30A 1.407(10) . ?
C30A C31A 1.374(13) . ?
C31A C32A 1.353(13) . ?
C32A C33A 1.409(11) . ?
C33A C34A 1.390(11) . ?
C33A C35A 1.509(12) . ?
C35A C36A 1.502(10) . ?
C36A C37A 1.406(8) . ?
C36A C41A 1.410(9) . ?
C37A C38A 1.364(9) . ?
C38A C39A 1.400(10) . ?
C39A C40A 1.389(8) . ?
C40A C41A 1.386(9) . ?
C40A C42A 1.526(10) . ?
C42A C43A 1.524(9) . ?
C43A C44A 1.376(9) . ?
C43A C48A 1.407(9) . ?
C44A C45A 1.378(9) . ?
C45A C46A 1.406(9) . ?
C46A C47A 1.389(9) . ?
C47A C48A 1.390(9) . ?
C47A C49A 1.528(9) . ?
C49A C50A 1.516(8) . ?
C50A C51A 1.386(9) . ?
C50A C55A 1.396(8) . ?
C51A C52A 1.410(9) . ?
C52A C53A 1.387(9) . ?
C53A C54A 1.395(9) . ?
C54A C55A 1.403(8) . ?
C54A C56A 1.509(9) . ?
S3 O10 1.391(7) . ?
S3 O11 1.396(6) . ?
S3 O9 1.425(7) . ?
S3 C17 1.773(7) . ?
S1 O2 1.395(12) . ?
S1 O3 1.401(12) . ?
S1 O2E 1.430(13) . ?
S1 O1 1.449(11) . ?
S1 O1E 1.493(13) . ?
S1 O3E 1.500(12) . ?
S1 C3 1.797(9) . ?
S2 O5 1.408(10) . ?
S2 O61 1.427(15) . ?
S2 O6 1.435(10) . ?
S2 O51 1.457(14) . ?
S2 O71 1.458(14) . ?
S2 O7 1.484(10) . ?
S2 C10 1.795(10) . ?
S4 O131 1.468(12) . ?
S4 O15 1.471(13) . ?
S4 O13 1.472(13) . ?
S4 O151 1.480(11) . ?
S4 O141 1.480(10) . ?
S4 O14 1.485(12) . ?
S4 C24 1.759(7) . ?
S5 O19 1.465(4) . ?
S5 O17 1.468(5) . ?
S5 O18 1.468(4) . ?
S5 C31 1.756(6) . ?
S6 O21 1.456(4) . ?
S6 O22 1.457(4) . ?
S6 O23 1.468(4) . ?
S6 C38 1.761(5) . ?
S8 O31 1.437(7) . ?
S8 O30 1.459(5) . ?
S8 O29 1.473(11) . ?
S8 O290 1.475(13) . ?
S8 C52 1.769(7) . ?
O4 C6 1.368(7) . ?
O8 C13 1.374(8) . ?
O12 C20 1.374(7) . ?
O16 C27 1.383(7) . ?
O20 C34 1.390(6) . ?
O24 C41 1.393(6) . ?
O28 C48 1.365(7) . ?
O32 C55 1.382(8) . ?
C33 C32 1.388(7) . ?
C33 C34 1.408(8) . ?
C33 C35 1.520(8) . ?
C37 C38 1.383(8) . ?
C37 C36 1.386(7) . ?
C41 C40 1.388(8) . ?
C41 C36 1.403(7) . ?
C29 C30 1.396(8) . ?
C29 C34 1.399(8) . ?
C29 C28 1.508(7) . ?
C39 C38 1.385(7) . ?
C39 C40 1.404(7) . ?
C36 C35 1.524(7) . ?
C32 C31 1.402(9) . ?
C30 C31 1.407(8) . ?
C42 C43 1.508(8) . ?
C42 C40 1.511(7) . ?
C26 C25 1.395(9) . ?
C26 C27 1.397(8) . ?
C26 C28 1.498(8) . ?
C44 C43 1.397(8) . ?
C44 C45 1.417(9) . ?
C6 C1 1.401(9) . ?
C6 C5 1.408(10) . ?
C52 C51 1.395(10) . ?
C52 C53 1.403(10) . ?
C43 C48 1.415(8) . ?
C15 C20 1.389(9) . ?
C15 C16 1.402(9) . ?
C15 C14 1.523(9) . ?
C25 C24 1.405(9) . ?
C18 C19 1.399(9) . ?
C18 C17 1.400(10) . ?
C16 C17 1.389(10) . ?
C20 C19 1.417(9) . ?
C55 C50 1.382(9) . ?
C55 C54 1.405(9) . ?
C45 C46 1.386(9) . ?
C22 C23 1.403(9) . ?
C22 C27 1.404(8) . ?
C22 C21 1.503(9) . ?
C47 C48 1.383(8) . ?
C47 C46 1.403(10) . ?
C47 C49 1.518(8) . ?
C49 C50 1.501(9) . ?
C53 C54 1.392(9) . ?
C23 C24 1.364(10) . ?
C19 C21 1.500(9) . ?
C50 C51 1.402(10) . ?
C14 C12 1.499(10) . ?
C12 C11 1.396(10) . ?
C12 C13 1.412(10) . ?
C54 C56 1.521(9) . ?
C56 C1 1.501(9) . ?
C13 C8 1.387(10) . ?
C10 C9 1.344(15) . ?
C10 C11 1.373(12) . ?
C1 C2 1.383(9) . ?
C3 C4 1.375(13) . ?
C3 C2 1.395(11) . ?
C7 C5 1.503(11) . ?
C7 C8 1.526(13) . ?
C9 C8 1.407(13) . ?
C5 C4 1.402(11) . ?
