#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:00:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568235.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_1568235
loop_
_publ_author_name
'Shen, Shen'
'Baryshnikov, Glib V.'
'Xie, Qishan'
'Wu, Bin'
'Lv, Meng'
'Sun, Hao'
'Li, Zhongyu'
'Ågren, Hans'
'Chen, Jinquan'
'Zhu, Liangliang'
_publ_section_title
;
 Making multi-twisted luminophores produce persistent room-temperature
 phosphorescence.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              970
_journal_page_last               978
_journal_paper_doi               10.1039/d2sc05741g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C48 H42 S6'
_chemical_formula_weight         811.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bvn
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.868(2)
_cell_angle_beta                 98.0810(10)
_cell_angle_gamma                91.7530(10)
_cell_formula_units_Z            4
_cell_length_a                   12.4505(5)
_cell_length_b                   14.9780(6)
_cell_length_c                   21.6769(8)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.13
_cell_measurement_theta_min      3.05
_cell_volume                     3994.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.499
_diffrn_reflns_theta_min         3.121
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         16083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0423
_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)+(0.0510P)²+2.7332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13769
_reflns_number_total             16083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05741g8.cif
_cod_data_source_block           ga_210901d_a
_cod_depositor_comments
'Adding full bibliography for 1568224--1568235.cif.'
_cod_database_code               1568235
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.896
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38003(4) 0.85063(3) 0.66415(2) 0.02206(11) Uani 1 1 d . . . . .
S2 S 0.41634(4) 0.80823(3) 0.80984(2) 0.02178(11) Uani 1 1 d . . . . .
S3 S 0.65540(4) 0.81649(3) 0.88363(2) 0.02346(11) Uani 1 1 d . . . . .
S4 S 0.85640(4) 0.81372(3) 0.80712(2) 0.02398(11) Uani 1 1 d . . . . .
S5 S 0.82275(4) 0.87377(3) 0.66663(2) 0.02400(11) Uani 1 1 d . . . . .
S6 S 0.58416(4) 0.87751(4) 0.59296(2) 0.02456(11) Uani 1 1 d . . . . .
C1 C 0.51253(15) 0.83673(12) 0.70469(9) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.52952(15) 0.82682(12) 0.76945(9) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.63582(16) 0.82915(13) 0.80172(9) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.72562(15) 0.83886(13) 0.76915(9) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.70845(15) 0.85168(13) 0.70512(9) 0.0187(4) Uani 1 1 d . . . . .
C6 C 0.60184(15) 0.85043(13) 0.67257(9) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.30329(16) 0.75159(14) 0.67395(9) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.19222(17) 0.75930(15) 0.67505(10) 0.0277(5) Uani 1 1 d . . . . .
C9 C 0.12963(19) 0.68106(17) 0.67745(12) 0.0381(6) Uani 1 1 d . . . . .
H9 H 0.053589 0.684811 0.677416 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1752(2) 0.59863(16) 0.67988(12) 0.0399(6) Uani 1 1 d . . . . .
H10 H 0.130931 0.546331 0.681726 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2854(2) 0.59198(16) 0.67962(12) 0.0372(5) Uani 1 1 d . . . . .
H11 H 0.317145 0.535145 0.681711 0.045 Uiso 1 1 calc R U . . .
C12 C 0.34973(18) 0.66830(15) 0.67629(11) 0.0303(5) Uani 1 1 d . . . . .
H12 H 0.425498 0.663721 0.675615 0.036 Uiso 1 1 calc R U . . .
C13 C 0.14027(19) 0.84872(17) 0.67534(14) 0.0423(6) Uani 1 1 d . . . . .
H13A H 0.172839 0.885404 0.712338 0.063 Uiso 1 1 calc R U . . .
H13B H 0.062183 0.839950 0.676201 0.063 Uiso 1 1 calc R U . . .
H13C H 0.151971 0.879016 0.637671 0.063 Uiso 1 1 calc R U . . .
C14 C 0.41110(15) 0.91196(13) 0.85321(9) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.40015(16) 0.91191(14) 0.91659(9) 0.0227(4) Uani 1 1 d . . . . .
C16 C 0.38759(17) 0.99433(15) 0.94760(10) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.380423 0.996094 0.990692 0.033 Uiso 1 1 calc R U . . .
C17 C 0.38536(18) 1.07314(15) 0.91709(11) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.376773 1.128198 0.939260 0.037 Uiso 1 1 calc R U . . .
C18 C 0.39557(18) 1.07214(15) 0.85442(11) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.394289 1.126398 0.833477 0.037 Uiso 1 1 calc R U . . .
C19 C 0.40771(17) 0.99153(14) 0.82224(10) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.413734 0.990473 0.779003 0.031 Uiso 1 1 calc R U . . .
C20 C 0.40029(19) 0.82734(15) 0.95105(10) 0.0310(5) Uani 1 1 d . . . . .
H20A H 0.335841 0.789858 0.934357 0.047 Uiso 1 1 calc R U . . .
H20B H 0.399366 0.842224 0.995507 0.047 Uiso 1 1 calc R U . . .
H20C H 0.465749 0.794766 0.945760 0.047 Uiso 1 1 calc R U . . .
C21 C 0.72446(16) 0.92008(14) 0.91131(9) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.80933(17) 0.92038(15) 0.96104(10) 0.0267(4) Uani 1 1 d . . . . .
C23 C 0.85605(18) 1.00346(16) 0.98435(11) 0.0330(5) Uani 1 1 d . . . . .
H23 H 0.912334 1.005762 1.018928 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8231(2) 1.08173(16) 0.95884(12) 0.0364(5) Uani 1 1 d . . . . .
H24 H 0.857896 1.136992 0.975105 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7395(2) 1.08050(15) 0.90951(11) 0.0343(5) Uani 1 1 d . . . . .
H25 H 0.716799 1.134711 0.891726 0.041 Uiso 1 1 calc R U . . .
C26 C 0.68918(18) 0.99997(15) 0.88628(10) 0.0274(5) Uani 1 1 d . . . . .
H26 H 0.630362 0.998900 0.853158 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8499(2) 0.83613(17) 0.98858(11) 0.0381(6) Uani 1 1 d . . . . .
H27A H 0.792675 0.807234 1.008178 0.057 Uiso 1 1 calc R U . . .
H27B H 0.913515 0.850304 1.020030 0.057 Uiso 1 1 calc R U . . .
H27C H 0.870169 0.795596 0.955578 0.057 Uiso 1 1 calc R U . . .
C28 C 0.93885(16) 0.91313(14) 0.81515(9) 0.0216(4) Uani 1 1 d . . . . .
C29 C 1.04968(17) 0.90199(16) 0.83541(10) 0.0292(5) Uani 1 1 d . . . . .
C30 C 1.11688(18) 0.97835(17) 0.84571(11) 0.0366(5) Uani 1 1 d . . . . .
H30 H 1.192231 0.972401 0.858977 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0779(2) 1.06247(17) 0.83732(11) 0.0368(5) Uani 1 1 d . . . . .
H31 H 1.125762 1.113619 0.845302 0.044 Uiso 1 1 calc R U . . .
C32 C 0.9690(2) 1.07231(16) 0.81728(11) 0.0353(5) Uani 1 1 d . . . . .
H32 H 0.941703 1.130306 0.811579 0.042 Uiso 1 1 calc R U . . .
C33 C 0.89925(17) 0.99728(15) 0.80544(10) 0.0277(5) Uani 1 1 d . . . . .
H33 H 0.824522 1.003804 0.790700 0.033 Uiso 1 1 calc R U . . .
C34 C 1.0945(2) 0.81088(18) 0.84625(16) 0.0510(7) Uani 1 1 d . . . . .
H34A H 1.173565 0.816584 0.857235 0.076 Uiso 1 1 calc R U . . .
H34B H 1.076178 0.772214 0.808153 0.076 Uiso 1 1 calc R U . . .
H34C H 1.062840 0.784572 0.880409 0.076 Uiso 1 1 calc R U . . .
C35 C 0.81984(16) 0.77769(14) 0.61461(9) 0.0230(4) Uani 1 1 d . . . . .
C36 C 0.84401(17) 0.78827(15) 0.55440(10) 0.0274(5) Uani 1 1 d . . . . .
C37 C 0.8427(2) 0.71180(16) 0.51492(11) 0.0340(5) Uani 1 1 d . . . . .
H37 H 0.857132 0.717570 0.473390 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8209(2) 0.62764(16) 0.53480(11) 0.0379(6) Uani 1 1 d . . . . .
H38 H 0.820309 0.576508 0.506982 0.046 Uiso 1 1 calc R U . . .
C39 C 0.8000(2) 0.61798(16) 0.59465(11) 0.0365(5) Uani 1 1 d . . . . .
H39 H 0.785827 0.560156 0.608462 0.044 Uiso 1 1 calc R U . . .
C40 C 0.79974(18) 0.69293(15) 0.63497(10) 0.0296(5) Uani 1 1 d . . . . .
H40 H 0.785812 0.686349 0.676516 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8695(2) 0.87854(16) 0.53224(11) 0.0367(5) Uani 1 1 d . . . . .
H41A H 0.809548 0.918011 0.537097 0.055 Uiso 1 1 calc R U . . .
H41B H 0.879223 0.872728 0.488150 0.055 Uiso 1 1 calc R U . . .
H41C H 0.936375 0.903983 0.556950 0.055 Uiso 1 1 calc R U . . .
C42 C 0.51340(17) 0.78254(16) 0.55254(10) 0.0281(5) Uani 1 1 d . . . . .
C43 C 0.44281(19) 0.79836(18) 0.49788(11) 0.0369(6) Uani 1 1 d . . . . .
C44 C 0.3923(2) 0.7243(2) 0.46298(12) 0.0500(7) Uani 1 1 d . . . . .
H44 H 0.345459 0.733159 0.425418 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4084(2) 0.6390(2) 0.48140(14) 0.0531(8) Uani 1 1 d . . . . .
H45 H 0.372000 0.589799 0.456903 0.064 Uiso 1 1 calc R U . . .
C46 C 0.4771(2) 0.62394(19) 0.53530(14) 0.0485(7) Uani 1 1 d . . . . .
H46 H 0.487697 0.564754 0.548152 0.058 Uiso 1 1 calc R U . . .
C47 C 0.53088(19) 0.69659(16) 0.57076(12) 0.0365(5) Uani 1 1 d . . . . .
H47 H 0.579524 0.686836 0.607458 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4214(2) 0.8908(2) 0.47808(12) 0.0485(7) Uani 1 1 d . . . . .
H48A H 0.487561 0.917734 0.466041 0.073 Uiso 1 1 calc R U . . .
H48B H 0.399265 0.926885 0.512756 0.073 Uiso 1 1 calc R U . . .
H48C H 0.363315 0.888432 0.442422 0.073 Uiso 1 1 calc R U . . .
S7 S 0.21291(4) 0.68587(4) 0.18285(2) 0.02382(11) Uani 1 1 d . . . . .
S8 S 0.18534(4) 0.62388(3) 0.32753(2) 0.02325(11) Uani 1 1 d . . . . .
S9 S -0.04406(4) 0.63352(3) 0.36876(2) 0.02462(11) Uani 1 1 d . . . . .
S10 S -0.25330(4) 0.64846(3) 0.26886(2) 0.02539(12) Uani 1 1 d . . . . .
S11 S -0.22537(4) 0.68054(3) 0.12664(2) 0.02646(12) Uani 1 1 d . . . . .
S12 S 0.00522(4) 0.67718(4) 0.08422(2) 0.02515(12) Uani 1 1 d . . . . .
C49 C 0.08685(15) 0.66980(13) 0.20972(9) 0.0190(4) Uani 1 1 d . . . . .
C50 C 0.07534(15) 0.65072(13) 0.27135(9) 0.0192(4) Uani 1 1 d . . . . .
C51 C -0.02866(16) 0.65083(13) 0.29021(9) 0.0202(4) Uani 1 1 d . . . . .
C52 C -0.12155(15) 0.65947(13) 0.24629(9) 0.0205(4) Uani 1 1 d . . . . .
C53 C -0.11092(15) 0.66579(13) 0.18301(9) 0.0199(4) Uani 1 1 d . . . . .
C54 C -0.00725(16) 0.67004(13) 0.16448(9) 0.0197(4) Uani 1 1 d . . . . .
C55 C 0.28636(16) 0.76728(13) 0.23600(9) 0.0212(4) Uani 1 1 d . . . . .
C56 C 0.39787(17) 0.77599(14) 0.23196(10) 0.0245(4) Uani 1 1 d . . . . .
C57 C 0.45868(18) 0.84314(15) 0.26938(10) 0.0293(5) Uani 1 1 d . . . . .
H57 H 0.534430 0.849343 0.267901 0.035 Uiso 1 1 calc R U . . .
C58 C 0.41176(19) 0.90101(15) 0.30863(11) 0.0317(5) Uani 1 1 d . . . . .
H58 H 0.454833 0.946731 0.333280 0.038 Uiso 1 1 calc R U . . .
C59 C 0.30166(18) 0.89194(14) 0.31180(10) 0.0291(5) Uani 1 1 d . . . . .
H59 H 0.268895 0.931716 0.338485 0.035 Uiso 1 1 calc R U . . .
C60 C 0.23960(17) 0.82508(14) 0.27616(9) 0.0247(4) Uani 1 1 d . . . . .
H60 H 0.164363 0.818363 0.279013 0.030 Uiso 1 1 calc R U . . .
C61 C 0.45028(18) 0.71763(16) 0.18721(11) 0.0340(5) Uani 1 1 d . . . . .
H61A H 0.426619 0.734399 0.144441 0.051 Uiso 1 1 calc R U . . .
H61B H 0.429011 0.654871 0.191188 0.051 Uiso 1 1 calc R U . . .
H61C H 0.529396 0.725554 0.196819 0.051 Uiso 1 1 calc R U . . .
C62 C 0.25886(16) 0.54702(14) 0.28612(9) 0.0230(4) Uani 1 1 d . . . . .
C63 C 0.21063(17) 0.46952(14) 0.25339(9) 0.0246(4) Uani 1 1 d . . . . .
C64 C 0.2783(2) 0.41299(15) 0.22498(11) 0.0330(5) Uani 1 1 d . . . . .
H64 H 0.247202 0.361483 0.200903 0.040 Uiso 1 1 calc R U . . .
C65 C 0.3887(2) 0.42929(17) 0.23064(13) 0.0420(6) Uani 1 1 d . . . . .
H65 H 0.432518 0.389074 0.210946 0.050 Uiso 1 1 calc R U . . .
C66 C 0.4358(2) 0.50414(18) 0.26496(14) 0.0434(6) Uani 1 1 d . . . . .
H66 H 0.512177 0.515020 0.269636 0.052 Uiso 1 1 calc R U . . .
C67 C 0.37091(18) 0.56323(16) 0.29251(11) 0.0329(5) Uani 1 1 d . . . . .
H67 H 0.402880 0.615051 0.315869 0.039 Uiso 1 1 calc R U . . .
C68 C 0.09168(18) 0.44562(15) 0.24962(11) 0.0305(5) Uani 1 1 d . . . . .
H68A H 0.049983 0.483053 0.219840 0.046 Uiso 1 1 calc R U . . .
H68B H 0.069179 0.455724 0.290871 0.046 Uiso 1 1 calc R U . . .
H68C H 0.078312 0.382499 0.235692 0.046 Uiso 1 1 calc R U . . .
C69 C 0.03665(17) 0.72428(14) 0.40934(9) 0.0247(4) Uani 1 1 d . . . . .
C70 C 0.09752(18) 0.71027(16) 0.46713(10) 0.0319(5) Uani 1 1 d . . . . .
C71 C 0.1493(2) 0.78580(19) 0.50069(11) 0.0426(6) Uani 1 1 d . . . . .
H71 H 0.190530 0.778807 0.540369 0.051 Uiso 1 1 calc R U . . .
C72 C 0.1421(2) 0.86957(19) 0.47784(13) 0.0461(7) Uani 1 1 d . . . . .
H72 H 0.177326 0.919519 0.502018 0.055 Uiso 1 1 calc R U . . .
C73 C 0.0842(2) 0.88166(17) 0.42000(12) 0.0403(6) Uani 1 1 d . . . . .
H73 H 0.081429 0.939319 0.403600 0.048 Uiso 1 1 calc R U . . .
C74 C 0.03026(19) 0.80922(15) 0.38618(11) 0.0304(5) Uani 1 1 d . . . . .
H74 H -0.011492 0.817376 0.346826 0.037 Uiso 1 1 calc R U . . .
C75 C 0.1081(2) 0.61974(18) 0.49273(12) 0.0429(6) Uani 1 1 d . . . . .
H75A H 0.039895 0.601408 0.507033 0.064 Uiso 1 1 calc R U . . .
H75B H 0.167099 0.621783 0.527887 0.064 Uiso 1 1 calc R U . . .
H75C H 0.124176 0.576611 0.460084 0.064 Uiso 1 1 calc R U . . .
C76 C -0.26240(16) 0.75109(14) 0.31205(10) 0.0245(4) Uani 1 1 d . . . . .
C77 C -0.31312(17) 0.75058(16) 0.36561(10) 0.0308(5) Uani 1 1 d . . . . .
C78 C -0.3244(2) 0.83300(19) 0.39656(12) 0.0431(6) Uani 1 1 d . . . . .
H78 H -0.357490 0.834403 0.433480 0.052 Uiso 1 1 calc R U . . .
C79 C -0.2894(2) 0.91162(18) 0.37557(14) 0.0495(7) Uani 1 1 d . . . . .
H79 H -0.298543 0.966549 0.397748 0.059 Uiso 1 1 calc R U . . .
C80 C -0.2406(2) 0.91147(17) 0.32206(14) 0.0453(7) Uani 1 1 d . . . . .
H80 H -0.216280 0.966170 0.307337 0.054 Uiso 1 1 calc R U . . .
C81 C -0.22726(19) 0.83109(15) 0.29006(12) 0.0343(5) Uani 1 1 d . . . . .
H81 H -0.194185 0.830555 0.253132 0.041 Uiso 1 1 calc R U . . .
C82 C -0.3541(2) 0.66514(19) 0.38903(12) 0.0427(6) Uani 1 1 d . . . . .
H82A H -0.414603 0.639233 0.359022 0.064 Uiso 1 1 calc R U . . .
H82B H -0.378988 0.677608 0.429404 0.064 Uiso 1 1 calc R U . . .
H82C H -0.295417 0.622798 0.393953 0.064 Uiso 1 1 calc R U . . .
C83 C -0.29983(16) 0.57715(14) 0.12233(9) 0.0226(4) Uani 1 1 d . . . . .
C84 C -0.40321(16) 0.57471(15) 0.08655(10) 0.0257(4) Uani 1 1 d . . . . .
C85 C -0.46522(19) 0.49576(16) 0.08347(11) 0.0343(5) Uani 1 1 d . . . . .
H85 H -0.536090 0.493007 0.060371 0.041 Uiso 1 1 calc R U . . .
C86 C -0.4270(2) 0.42070(16) 0.11304(11) 0.0372(6) Uani 1 1 d . . . . .
H86 H -0.471411 0.367524 0.110079 0.045 Uiso 1 1 calc R U . . .
C87 C -0.3242(2) 0.42337(15) 0.14679(11) 0.0338(5) Uani 1 1 d . . . . .
H87 H -0.297262 0.371842 0.166665 0.041 Uiso 1 1 calc R U . . .
C88 C -0.26059(18) 0.50175(14) 0.15154(10) 0.0283(5) Uani 1 1 d . . . . .
H88 H -0.189903 0.503916 0.174856 0.034 Uiso 1 1 calc R U . . .
C89 C -0.44305(18) 0.65377(16) 0.05122(11) 0.0326(5) Uani 1 1 d . . . . .
H89A H -0.400843 0.661932 0.016877 0.049 Uiso 1 1 calc R U . . .
H89B H -0.434413 0.707569 0.079371 0.049 Uiso 1 1 calc R U . . .
H89C H -0.519909 0.643399 0.034341 0.049 Uiso 1 1 calc R U . . .
C90 C 0.07610(16) 0.57787(14) 0.06976(9) 0.0225(4) Uani 1 1 d . . . . .
C91 C 0.16220(17) 0.58121(15) 0.03493(10) 0.0272(5) Uani 1 1 d . . . . .
C92 C 0.21350(19) 0.50181(17) 0.02368(11) 0.0351(5) Uani 1 1 d . . . . .
H92 H 0.271999 0.502625 -0.000114 0.042 Uiso 1 1 calc R U . . .
C93 C 0.1818(2) 0.42224(17) 0.04609(12) 0.0387(6) Uani 1 1 d . . . . .
H93 H 0.219480 0.369431 0.038689 0.046 Uiso 1 1 calc R U . . .
C94 C 0.0949(2) 0.41940(16) 0.07939(11) 0.0372(6) Uani 1 1 d . . . . .
H94 H 0.072339 0.364626 0.094746 0.045 Uiso 1 1 calc R U . . .
C95 C 0.04102(19) 0.49711(15) 0.09023(10) 0.0286(5) Uani 1 1 d . . . . .
H95 H -0.020284 0.495032 0.111797 0.034 Uiso 1 1 calc R U . . .
C96 C 0.1997(2) 0.66603(18) 0.00955(12) 0.0411(6) Uani 1 1 d . . . . .
H96A H 0.261672 0.654210 -0.012607 0.062 Uiso 1 1 calc R U . . .
H96B H 0.221703 0.710659 0.043987 0.062 Uiso 1 1 calc R U . . .
H96C H 0.140431 0.688758 -0.019360 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
S S 0.2925 0.4295 '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
C7 S1 C1 106.07(9) . . ?
C2 S2 C14 102.51(9) . . ?
C3 S3 C21 101.02(9) . . ?
C28 S4 C4 108.05(9) . . ?
C5 S5 C35 101.96(9) . . ?
C42 S6 C6 104.40(10) . . ?
C2 C1 C6 119.93(17) . . ?
C2 C1 S1 121.08(14) . . ?
C6 C1 S1 118.20(14) . . ?
C3 C2 C1 119.83(17) . . ?
C3 C2 S2 120.34(14) . . ?
C1 C2 S2 119.81(14) . . ?
C2 C3 C4 120.31(17) . . ?
C2 C3 S3 119.07(14) . . ?
C4 C3 S3 120.60(15) . . ?
C5 C4 C3 119.68(17) . . ?
C5 C4 S4 120.62(14) . . ?
C3 C4 S4 118.64(15) . . ?
C4 C5 C6 120.18(17) . . ?
C4 C5 S5 118.71(14) . . ?
C6 C5 S5 121.06(15) . . ?
C1 C6 C5 119.95(17) . . ?
C1 C6 S6 121.51(15) . . ?
C5 C6 S6 118.24(14) . . ?
C12 C7 C8 120.62(19) . . ?
C12 C7 S1 121.85(16) . . ?
C8 C7 S1 117.39(16) . . ?
C9 C8 C7 117.9(2) . . ?
C9 C8 C13 120.1(2) . . ?
C7 C8 C13 121.92(19) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.77(18) . . ?
C19 C14 S2 119.43(15) . . ?
C15 C14 S2 119.52(16) . . ?
C16 C15 C14 117.59(19) . . ?
C16 C15 C20 120.13(19) . . ?
C14 C15 C20 122.28(19) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 120.77(19) . . ?
C26 C21 S3 120.15(16) . . ?
C22 C21 S3 118.94(16) . . ?
C23 C22 C21 117.2(2) . . ?
C23 C22 C27 120.6(2) . . ?
C21 C22 C27 122.2(2) . . ?
C24 C23 C22 122.0(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.87(19) . . ?
C33 C28 S4 123.89(16) . . ?
C29 C28 S4 115.18(16) . . ?
C30 C29 C28 117.5(2) . . ?
C30 C29 C34 120.8(2) . . ?
C28 C29 C34 121.7(2) . . ?
C31 C30 C29 122.0(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 119.9(2) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 120.67(19) . . ?
C40 C35 S5 120.27(16) . . ?
C36 C35 S5 118.97(16) . . ?
C37 C36 C35 117.8(2) . . ?
C37 C36 C41 120.6(2) . . ?
C35 C36 C41 121.6(2) . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 120.9(2) . . ?
C47 C42 S6 122.50(17) . . ?
C43 C42 S6 116.51(19) . . ?
C44 C43 C42 117.6(3) . . ?
C44 C43 C48 120.8(2) . . ?
C42 C43 C48 121.6(2) . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 119.4(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 120.0(2) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 S7 C55 105.49(9) . . ?
C50 S8 C62 103.80(9) . . ?
C51 S9 C69 101.83(9) . . ?
C76 S10 C52 102.06(9) . . ?
C53 S11 C83 104.04(10) . . ?
C54 S12 C90 101.29(9) . . ?
C50 C49 C54 119.02(17) . . ?
C50 C49 S7 124.05(15) . . ?
C54 C49 S7 116.76(14) . . ?
C49 C50 C51 119.49(17) . . ?
C49 C50 S8 123.33(15) . . ?
C51 C50 S8 117.17(15) . . ?
C52 C51 C50 120.44(17) . . ?
C52 C51 S9 119.20(15) . . ?
C50 C51 S9 120.26(15) . . ?
C53 C52 C51 119.67(17) . . ?
C53 C52 S10 119.65(15) . . ?
C51 C52 S10 120.22(15) . . ?
C52 C53 C54 120.00(17) . . ?
C52 C53 S11 121.04(15) . . ?
C54 C53 S11 118.62(15) . . ?
C53 C54 C49 120.14(17) . . ?
C53 C54 S12 119.62(15) . . ?
C49 C54 S12 120.23(14) . . ?
C60 C55 C56 120.17(19) . . ?
C60 C55 S7 124.56(16) . . ?
C56 C55 S7 115.07(15) . . ?
C57 C56 C55 117.86(19) . . ?
C57 C56 C61 120.36(19) . . ?
C55 C56 C61 121.74(19) . . ?
C58 C57 C56 121.8(2) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C59 119.7(2) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.6(2) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 120.62(19) . . ?
C67 C62 S8 116.14(17) . . ?
C63 C62 S8 122.98(16) . . ?
C64 C63 C62 117.2(2) . . ?
C64 C63 C68 120.3(2) . . ?
C62 C63 C68 122.48(19) . . ?
C65 C64 C63 122.2(2) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 119.5(2) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C66 C67 C62 120.3(2) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C74 C69 C70 121.0(2) . . ?
C74 C69 S9 119.75(16) . . ?
C70 C69 S9 118.93(17) . . ?
C69 C70 C71 116.9(2) . . ?
C69 C70 C75 122.4(2) . . ?
C71 C70 C75 120.7(2) . . ?
C72 C71 C70 121.9(2) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C71 C72 C73 120.4(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C72 C73 C74 119.4(2) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C73 C74 C69 120.4(2) . . ?
C73 C74 H74 119.8 . . ?
C69 C74 H74 119.8 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 120.9(2) . . ?
C81 C76 S10 120.27(17) . . ?
C77 C76 S10 118.64(17) . . ?
C78 C77 C76 117.2(2) . . ?
C78 C77 C82 121.2(2) . . ?
C76 C77 C82 121.6(2) . . ?
C79 C78 C77 122.2(2) . . ?
C79 C78 H78 118.9 . . ?
C77 C78 H78 118.9 . . ?
C78 C79 C80 120.1(2) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 119.6(3) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C76 120.0(2) . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C88 C83 C84 120.71(19) . . ?
C88 C83 S11 123.52(16) . . ?
C84 C83 S11 115.76(16) . . ?
C85 C84 C83 117.5(2) . . ?
C85 C84 C89 121.4(2) . . ?
C83 C84 C89 121.03(19) . . ?
C84 C85 C86 122.0(2) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C87 C86 C85 119.9(2) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C86 C87 C88 119.6(2) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C87 C88 C83 120.3(2) . . ?
C87 C88 H88 119.9 . . ?
C83 C88 H88 119.9 . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C95 C90 C91 120.50(19) . . ?
C95 C90 S12 119.62(16) . . ?
C91 C90 S12 119.78(16) . . ?
C92 C91 C90 117.8(2) . . ?
C92 C91 C96 119.8(2) . . ?
C90 C91 C96 122.4(2) . . ?
C93 C92 C91 121.9(2) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C92 C93 C94 119.8(2) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C93 C94 C95 119.5(2) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C90 120.4(2) . . ?
C94 C95 H95 119.8 . . ?
C90 C95 H95 119.8 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
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
S1 C7 1.778(2) . ?
S1 C1 1.7801(19) . ?
S2 C2 1.7823(19) . ?
S2 C14 1.783(2) . ?
S3 C3 1.7784(19) . ?
S3 C21 1.785(2) . ?
S4 C28 1.770(2) . ?
S4 C4 1.7783(19) . ?
S5 C5 1.7786(19) . ?
S5 C35 1.780(2) . ?
S6 C42 1.774(2) . ?
S6 C6 1.7776(19) . ?
C1 C2 1.406(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.412(3) . ?
C7 C12 1.391(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.505(3) . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.396(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.502(3) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.396(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.495(3) . ?
C23 C24 1.371(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.382(3) . ?
C28 C29 1.406(3) . ?
C29 C30 1.386(3) . ?
C29 C34 1.507(3) . ?
C30 C31 1.376(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.392(3) . ?
C35 C36 1.395(3) . ?
C36 C37 1.393(3) . ?
C36 C41 1.497(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.380(3) . ?
C42 C43 1.407(3) . ?
C43 C44 1.392(4) . ?
C43 C48 1.490(4) . ?
C44 C45 1.370(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S7 C49 1.7630(19) . ?
S7 C55 1.774(2) . ?
S8 C50 1.770(2) . ?
S8 C62 1.778(2) . ?
S9 C51 1.771(2) . ?
S9 C69 1.783(2) . ?
S10 C76 1.774(2) . ?
S10 C52 1.7817(19) . ?
S11 C53 1.769(2) . ?
S11 C83 1.772(2) . ?
S12 C54 1.776(2) . ?
S12 C90 1.789(2) . ?
C49 C50 1.406(3) . ?
C49 C54 1.418(3) . ?
C50 C51 1.412(3) . ?
C51 C52 1.404(3) . ?
C52 C53 1.404(3) . ?
C53 C54 1.405(3) . ?
C55 C60 1.394(3) . ?
C55 C56 1.406(3) . ?
C56 C57 1.394(3) . ?
C56 C61 1.503(3) . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.395(3) . ?
C62 C63 1.402(3) . ?
C63 C64 1.395(3) . ?
C63 C68 1.503(3) . ?
C64 C65 1.375(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C74 1.391(3) . ?
C69 C70 1.399(3) . ?
C70 C71 1.402(3) . ?
C70 C75 1.493(4) . ?
C71 C72 1.373(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C81 1.392(3) . ?
C76 C77 1.398(3) . ?
C77 C78 1.396(3) . ?
C77 C82 1.501(4) . ?
C78 C79 1.364(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(3) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C88 1.390(3) . ?
C83 C84 1.405(3) . ?
C84 C85 1.386(3) . ?
C84 C89 1.502(3) . ?
C85 C86 1.386(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.380(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.387(3) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C95 1.388(3) . ?
C90 C91 1.396(3) . ?
C91 C92 1.394(3) . ?
C91 C96 1.497(3) . ?
C92 C93 1.377(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.383(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.388(3) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 S1 C1 C2 -61.97(17) . . . . ?
C7 S1 C1 C6 128.23(15) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
S1 C1 C2 C3 -170.67(14) . . . . ?
C6 C1 C2 S2 -179.30(14) . . . . ?
S1 C1 C2 S2 11.1(2) . . . . ?
C14 S2 C2 C3 73.15(17) . . . . ?
C14 S2 C2 C1 -108.62(16) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
S2 C2 C3 C4 176.44(14) . . . . ?
C1 C2 C3 S3 179.99(14) . . . . ?
S2 C2 C3 S3 -1.8(2) . . . . ?
C21 S3 C3 C2 -119.60(16) . . . . ?
C21 S3 C3 C4 62.19(17) . . . . ?
C2 C3 C4 C5 3.9(3) . . . . ?
S3 C3 C4 C5 -177.90(14) . . . . ?
C2 C3 C4 S4 -164.44(15) . . . . ?
S3 C3 C4 S4 13.8(2) . . . . ?
C28 S4 C4 C5 74.92(17) . . . . ?
C28 S4 C4 C3 -116.84(16) . . . . ?
C3 C4 C5 C6 -3.2(3) . . . . ?
S4 C4 C5 C6 164.94(15) . . . . ?
C3 C4 C5 S5 174.40(14) . . . . ?
S4 C4 C5 S5 -17.5(2) . . . . ?
C35 S5 C5 C4 115.23(16) . . . . ?
C35 S5 C5 C6 -67.22(17) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
S1 C1 C6 C5 171.70(14) . . . . ?
C2 C1 C6 S6 -171.84(14) . . . . ?
S1 C1 C6 S6 -1.9(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
S5 C5 C6 C1 -177.17(14) . . . . ?
C4 C5 C6 S6 174.17(14) . . . . ?
S5 C5 C6 S6 -3.3(2) . . . . ?
C42 S6 C6 C1 -63.45(18) . . . . ?
C42 S6 C6 C5 122.83(16) . . . . ?
C1 S1 C7 C12 -34.9(2) . . . . ?
C1 S1 C7 C8 149.35(16) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
S1 C7 C8 C9 174.74(18) . . . . ?
C12 C7 C8 C13 177.3(2) . . . . ?
S1 C7 C8 C13 -6.8(3) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
C13 C8 C9 C10 -177.3(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
S1 C7 C12 C11 -175.51(18) . . . . ?
C2 S2 C14 C19 53.33(18) . . . . ?
C2 S2 C14 C15 -132.65(16) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
S2 C14 C15 C16 -174.97(15) . . . . ?
C19 C14 C15 C20 178.27(19) . . . . ?
S2 C14 C15 C20 4.3(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C20 C15 C16 C17 -179.0(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C14 -0.9(3) . . . . ?
C15 C14 C19 C18 1.3(3) . . . . ?
S2 C14 C19 C18 175.25(16) . . . . ?
C3 S3 C21 C26 43.44(18) . . . . ?
C3 S3 C21 C22 -140.78(16) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
S3 C21 C22 C23 -175.42(16) . . . . ?
C26 C21 C22 C27 -179.4(2) . . . . ?
S3 C21 C22 C27 4.9(3) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C27 C22 C23 C24 177.8(2) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C21 -1.7(3) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
S3 C21 C26 C25 177.16(17) . . . . ?
C4 S4 C28 C33 12.5(2) . . . . ?
C4 S4 C28 C29 -170.43(15) . . . . ?
C33 C28 C29 C30 0.6(3) . . . . ?
S4 C28 C29 C30 -176.59(17) . . . . ?
C33 C28 C29 C34 -180.0(2) . . . . ?
S4 C28 C29 C34 2.9(3) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C34 C29 C30 C31 -178.8(2) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C29 C28 C33 C32 -1.6(3) . . . . ?
S4 C28 C33 C32 175.26(17) . . . . ?
C31 C32 C33 C28 1.5(3) . . . . ?
C5 S5 C35 C40 -43.26(19) . . . . ?
C5 S5 C35 C36 140.33(17) . . . . ?
C40 C35 C36 C37 2.7(3) . . . . ?
S5 C35 C36 C37 179.07(17) . . . . ?
C40 C35 C36 C41 -178.0(2) . . . . ?
S5 C35 C36 C41 -1.6(3) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C41 C36 C37 C38 179.1(2) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C35 0.4(4) . . . . ?
C36 C35 C40 C39 -2.2(3) . . . . ?
S5 C35 C40 C39 -178.51(18) . . . . ?
C6 S6 C42 C47 -34.8(2) . . . . ?
C6 S6 C42 C43 149.26(17) . . . . ?
C47 C42 C43 C44 -0.4(3) . . . . ?
S6 C42 C43 C44 175.54(18) . . . . ?
C47 C42 C43 C48 178.9(2) . . . . ?
S6 C42 C43 C48 -5.1(3) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C48 C43 C44 C45 -178.0(3) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C43 C42 C47 C46 -0.9(3) . . . . ?
S6 C42 C47 C46 -176.61(19) . . . . ?
C45 C46 C47 C42 1.3(4) . . . . ?
C55 S7 C49 C50 -51.76(19) . . . . ?
C55 S7 C49 C54 132.97(15) . . . . ?
C54 C49 C50 C51 -13.2(3) . . . . ?
S7 C49 C50 C51 171.59(15) . . . . ?
C54 C49 C50 S8 165.47(14) . . . . ?
S7 C49 C50 S8 -9.7(3) . . . . ?
C62 S8 C50 C49 -44.28(19) . . . . ?
C62 S8 C50 C51 134.46(16) . . . . ?
C49 C50 C51 C52 7.4(3) . . . . ?
S8 C50 C51 C52 -171.36(15) . . . . ?
C49 C50 C51 S9 -176.27(15) . . . . ?
S8 C50 C51 S9 4.9(2) . . . . ?
C69 S9 C51 C52 -123.87(16) . . . . ?
C69 S9 C51 C50 59.78(18) . . . . ?
C50 C51 C52 C53 1.6(3) . . . . ?
S9 C51 C52 C53 -174.75(15) . . . . ?
C50 C51 C52 S10 173.75(15) . . . . ?
S9 C51 C52 S10 -2.6(2) . . . . ?
C76 S10 C52 C53 -113.38(17) . . . . ?
C76 S10 C52 C51 74.46(17) . . . . ?
C51 C52 C53 C54 -4.6(3) . . . . ?
S10 C52 C53 C54 -176.86(15) . . . . ?
C51 C52 C53 S11 -177.84(15) . . . . ?
S10 C52 C53 S11 10.0(2) . . . . ?
C83 S11 C53 C52 -69.45(18) . . . . ?
C83 S11 C53 C54 117.27(16) . . . . ?
C52 C53 C54 C49 -1.3(3) . . . . ?
S11 C53 C54 C49 172.07(14) . . . . ?
C52 C53 C54 S12 179.54(15) . . . . ?
S11 C53 C54 S12 -7.1(2) . . . . ?
C50 C49 C54 C53 10.3(3) . . . . ?
S7 C49 C54 C53 -174.23(15) . . . . ?
C50 C49 C54 S12 -170.58(14) . . . . ?
S7 C49 C54 S12 4.9(2) . . . . ?
C90 S12 C54 C53 -119.70(16) . . . . ?
C90 S12 C54 C49 61.13(17) . . . . ?
C49 S7 C55 C60 -18.8(2) . . . . ?
C49 S7 C55 C56 166.34(15) . . . . ?
C60 C55 C56 C57 0.4(3) . . . . ?
S7 C55 C56 C57 175.56(16) . . . . ?
C60 C55 C56 C61 -177.3(2) . . . . ?
S7 C55 C56 C61 -2.2(3) . . . . ?
C55 C56 C57 C58 -1.2(3) . . . . ?
C61 C56 C57 C58 176.5(2) . . . . ?
C56 C57 C58 C59 0.8(3) . . . . ?
C57 C58 C59 C60 0.4(3) . . . . ?
C58 C59 C60 C55 -1.1(3) . . . . ?
C56 C55 C60 C59 0.7(3) . . . . ?
S7 C55 C60 C59 -173.92(16) . . . . ?
C50 S8 C62 C67 132.39(17) . . . . ?
C50 S8 C62 C63 -53.43(19) . . . . ?
C67 C62 C63 C64 -3.5(3) . . . . ?
S8 C62 C63 C64 -177.46(16) . . . . ?
C67 C62 C63 C68 175.0(2) . . . . ?
S8 C62 C63 C68 1.1(3) . . . . ?
C62 C63 C64 C65 2.9(3) . . . . ?
C68 C63 C64 C65 -175.7(2) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
C64 C65 C66 C67 -1.2(4) . . . . ?
C65 C66 C67 C62 0.5(4) . . . . ?
C63 C62 C67 C66 1.9(3) . . . . ?
S8 C62 C67 C66 176.25(19) . . . . ?
C51 S9 C69 C74 43.34(19) . . . . ?
C51 S9 C69 C70 -142.69(17) . . . . ?
C74 C69 C70 C71 1.3(3) . . . . ?
S9 C69 C70 C71 -172.60(17) . . . . ?
C74 C69 C70 C75 -178.6(2) . . . . ?
S9 C69 C70 C75 7.5(3) . . . . ?
C69 C70 C71 C72 -0.8(4) . . . . ?
C75 C70 C71 C72 179.1(2) . . . . ?
C70 C71 C72 C73 -0.9(4) . . . . ?
C71 C72 C73 C74 2.2(4) . . . . ?
C72 C73 C74 C69 -1.8(4) . . . . ?
C70 C69 C74 C73 0.0(3) . . . . ?
S9 C69 C74 C73 173.84(18) . . . . ?
C52 S10 C76 C81 43.5(2) . . . . ?
C52 S10 C76 C77 -141.52(17) . . . . ?
C81 C76 C77 C78 -1.5(3) . . . . ?
S10 C76 C77 C78 -176.52(17) . . . . ?
C81 C76 C77 C82 178.4(2) . . . . ?
S10 C76 C77 C82 3.4(3) . . . . ?
C76 C77 C78 C79 1.0(4) . . . . ?
C82 C77 C78 C79 -178.9(2) . . . . ?
C77 C78 C79 C80 -0.2(4) . . . . ?
C78 C79 C80 C81 -0.1(4) . . . . ?
C79 C80 C81 C76 -0.4(4) . . . . ?
C77 C76 C81 C80 1.2(3) . . . . ?
S10 C76 C81 C80 176.15(19) . . . . ?
C53 S11 C83 C88 -8.6(2) . . . . ?
C53 S11 C83 C84 171.79(15) . . . . ?
C88 C83 C84 C85 2.2(3) . . . . ?
S11 C83 C84 C85 -178.24(16) . . . . ?
C88 C83 C84 C89 -175.69(19) . . . . ?
S11 C83 C84 C89 3.9(3) . . . . ?
C83 C84 C85 C86 -1.5(3) . . . . ?
C89 C84 C85 C86 176.4(2) . . . . ?
C84 C85 C86 C87 0.0(4) . . . . ?
C85 C86 C87 C88 0.9(3) . . . . ?
C86 C87 C88 C83 -0.2(3) . . . . ?
C84 C83 C88 C87 -1.4(3) . . . . ?
S11 C83 C88 C87 179.09(17) . . . . ?
C54 S12 C90 C95 47.33(18) . . . . ?
C54 S12 C90 C91 -136.35(17) . . . . ?
C95 C90 C91 C92 -2.3(3) . . . . ?
S12 C90 C91 C92 -178.63(16) . . . . ?
C95 C90 C91 C96 177.3(2) . . . . ?
S12 C90 C91 C96 1.0(3) . . . . ?
C90 C91 C92 C93 -0.3(3) . . . . ?
C96 C91 C92 C93 180.0(2) . . . . ?
C91 C92 C93 C94 1.7(4) . . . . ?
C92 C93 C94 C95 -0.4(4) . . . . ?
C93 C94 C95 C90 -2.2(3) . . . . ?
C91 C90 C95 C94 3.7(3) . . . . ?
S12 C90 C95 C94 179.95(17) . . . . ?
