# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_20230627ac_0m
_database_code_depnum_ccdc_archive 'CCDC 2277380'
loop_
_audit_author_name
_audit_author_address
'Zechao Wang'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-07-02 downloaded from the CCDC.
;
_audit_creation_date             2023-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C22 H22 O3 S2)'
_chemical_formula_sum            'C87 H O12 S8'
_chemical_formula_weight         1494.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.750(13)
_cell_length_b                   14.69(3)
_cell_length_c                   22.89(5)
_cell_angle_alpha                91.75(11)
_cell_angle_beta                 91.21(12)
_cell_angle_gamma                92.01(11)
_cell_volume                     1931(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4072
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      26.359
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1539 before and 0.0953 after correction.
The Ratio of minimum to maximum transmission is 0.8353.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             747
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.7039
_diffrn_reflns_av_unetI/netI     0.4727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            166470
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.021
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                5719
_reflns_number_total             18339
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(19)
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18339
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.4146
_refine_ls_R_factor_gt           0.1767
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.3321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C74(H74), C52(H52), C30(H30), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C73(H73A,H73B), C53(H53A,H53B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C4(H4), C14(H14), C77(H77), C3(H3), C87(H87), C40(H40), C55(H55),
 C78(H78), C70(H70), C19(H19), C80(H80), C26(H26), C33(H33), C58(H58), C47(H47),
  C81(H81), C65(H65), C42(H42), C20(H20), C51(H51), C50(H50), C11(H11),
 C22(H22), C57(H57), C43(H43), C64(H64), C37(H37), C39(H39), C35(H35), C72(H72),
  C10(H10), C59(H59), C61(H61), C25(H25), C21(H21), C18(H18), C67(H67),
 C84(H84), C68(H68), C28(H28), C56(H56), C86(H86), C29(H29), C34(H34), C6(H6),
 C7(H7), C13(H13), C69(H69), C62(H62), C83(H83), C36(H36)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C45(H45A,H45B,
 H45C), C88(H88A,H88B,H88C), C66(H66A,H66B,H66C), C75(H75A,H75B,H75C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S3 S 0.3391(12) -0.6749(5) -0.2198(3) 0.065(2) Uani 1 1 d . . . . .
S6 S -0.1605(12) -0.8237(5) 0.2213(3) 0.067(2) Uani 1 1 d . . . . .
S2 S -0.1597(12) -1.1745(5) -0.2783(3) 0.068(2) Uani 1 1 d . . . . .
S7 S 0.3397(12) -0.3231(5) 0.2804(3) 0.063(2) Uani 1 1 d . . . . .
S8 S 0.0128(15) -0.2172(6) 0.4369(4) 0.084(2) Uani 1 1 d . . . . .
S1 S -0.4881(15) -1.2814(6) -0.4356(4) 0.088(3) Uani 1 1 d . . . . .
S4 S 0.0105(15) -0.7815(6) -0.0628(3) 0.084(2) Uani 1 1 d . . . . .
S5 S -0.4882(15) -0.7168(6) 0.0648(4) 0.088(3) Uani 1 1 d . . . . .
O11 O 0.577(3) -0.3140(12) 0.3006(8) 0.067(5) Uani 1 1 d . . . . .
O10 O 0.288(3) -0.2843(13) 0.2248(7) 0.072(5) Uani 1 1 d . . . . .
O5 O 0.583(3) -0.6870(13) -0.1982(9) 0.080(6) Uani 1 1 d . . . . .
O9 O -0.220(3) -0.7859(15) 0.2758(7) 0.088(7) Uani 1 1 d . . . . .
O7 O -0.407(4) -1.1478(17) 0.0396(10) 0.100(7) Uani 1 1 d . . . . .
C41 C 0.101(6) -0.433(2) -0.0530(14) 0.076(8) Uani 1 1 d . . . . .
O1 O -0.411(4) -0.8507(18) -0.4622(9) 0.093(7) Uani 1 1 d . . . . .
O3 O -0.215(3) -1.2126(14) -0.2224(7) 0.080(6) Uani 1 1 d . . . . .
C54 C -0.215(6) -0.9415(17) 0.2226(11) 0.062(8) Uani 1 1 d . . . . .
C48 C -0.539(5) -0.927(2) 0.1013(13) 0.074(9) Uani 1 1 d . . . . .
H48 H -0.659912 -0.896351 0.118392 0.088 Uiso 1 1 calc R U . . .
O12 O 0.095(4) -0.6477(16) 0.4611(10) 0.093(7) Uani 1 1 d . . . . .
O6 O 0.091(4) -0.3463(15) -0.0377(9) 0.093(7) Uani 1 1 d . . . . .
C4 C -0.182(6) -1.423(3) -0.4367(12) 0.090(11) Uani 1 1 d . . . . .
H4 H -0.087596 -1.387800 -0.460539 0.108 Uiso 1 1 calc R U . . .
C14 C -0.535(5) -1.067(2) -0.3981(11) 0.068(8) Uani 1 1 d . . . . .
H14 H -0.655677 -1.097943 -0.380136 0.081 Uiso 1 1 calc R U . . .
C63 C -0.248(6) -0.431(2) 0.1131(13) 0.082(9) Uani 1 1 d . . . . .
C77 C 0.310(5) -0.516(2) 0.4598(15) 0.082(10) Uani 1 1 d . . . . .
H77 H 0.426704 -0.544215 0.480789 0.099 Uiso 1 1 calc R U . . .
C3 C -0.124(7) -1.511(2) -0.4201(15) 0.084(10) Uani 1 1 d . . . . .
H3 H 0.019824 -1.531561 -0.431781 0.101 Uiso 1 1 calc R U . . .
C17 C -0.226(5) -1.058(2) -0.2757(12) 0.064(8) Uani 1 1 d . . . . .
O2 O 0.081(3) -1.1847(15) -0.3011(10) 0.092(7) Uani 1 1 d . . . . .
O4 O 0.285(4) -0.7146(14) -0.2766(8) 0.085(6) Uani 1 1 d . . . . .
C12 C -0.396(6) -0.940(2) -0.4450(13) 0.078(9) Uani 1 1 d . . . . .
C76 C 0.099(6) -0.5576(19) 0.4435(13) 0.068(8) Uani 1 1 d . . . . .
O8 O 0.076(3) -0.8141(14) 0.2006(8) 0.075(6) Uani 1 1 d . . . . .
C87 C -0.024(5) -0.049(3) 0.3847(13) 0.079(9) Uani 1 1 d . . . . .
H87 H -0.166155 -0.070484 0.368688 0.095 Uiso 1 1 calc R U . . .
C40 C 0.299(6) -0.482(2) -0.0421(12) 0.074(8) Uani 1 1 d . . . . .
H40 H 0.421421 -0.449471 -0.023408 0.089 Uiso 1 1 calc R U . . .
C49 C -0.337(5) -0.884(2) 0.0895(11) 0.062(8) Uani 1 1 d . . . . .
C79 C 0.167(5) -0.382(2) 0.4122(10) 0.062(8) Uani 1 1 d . . . . .
C55 C -0.063(5) -1.002(2) 0.2017(12) 0.071(8) Uani 1 1 d . . . . .
H55 H 0.069524 -0.981367 0.183119 0.086 Uiso 1 1 calc R U . . .
C78 C 0.325(5) -0.433(2) 0.4419(12) 0.073(9) Uani 1 1 d . . . . .
H78 H 0.466515 -0.402211 0.450754 0.088 Uiso 1 1 calc R U . . .
C9 C -0.336(5) -1.1153(19) -0.4098(10) 0.055(7) Uani 1 1 d . . . . .
C70 C 0.435(5) -0.5002(17) 0.2982(12) 0.063(8) Uani 1 1 d . . . . .
H70 H 0.571638 -0.477443 0.316368 0.075 Uiso 1 1 calc R U . . .
C19 C -0.464(8) -0.934(3) -0.2474(18) 0.107(14) Uani 1 1 d . . . . .
H19 H -0.601309 -0.913431 -0.231607 0.128 Uiso 1 1 calc R U . . .
C80 C -0.042(5) -0.430(2) 0.4000(13) 0.072(8) Uani 1 1 d . . . . .
H80 H -0.164692 -0.401394 0.381689 0.087 Uiso 1 1 calc R U . . .
C60 C -0.394(5) -0.606(2) 0.0823(13) 0.066(8) Uani 1 1 d . . . . .
C26 C -0.025(5) -0.9427(18) -0.1132(14) 0.075(9) Uani 1 1 d . . . . .
H26 H -0.166714 -0.922121 -0.127005 0.090 Uiso 1 1 calc R U . . .
C38 C 0.165(5) -0.6141(18) -0.0881(11) 0.056(7) Uani 1 1 d . . . . .
C74 C 0.196(5) -0.2878(18) 0.3923(10) 0.062(7) Uani 1 1 d . . . . .
H74 H 0.357764 -0.268082 0.401507 0.074 Uiso 1 1 calc R U . . .
C33 C 0.429(6) -0.497(2) -0.2017(13) 0.080(9) Uani 1 1 d . . . . .
H33 H 0.567992 -0.512567 -0.183855 0.096 Uiso 1 1 calc R U . . .
C58 C -0.461(7) -1.059(2) 0.2514(14) 0.082(10) Uani 1 1 d . . . . .
H58 H -0.596908 -1.081158 0.267842 0.099 Uiso 1 1 calc R U . . .
C47 C -0.562(5) -1.017(2) 0.0878(13) 0.071(9) Uani 1 1 d . . . . .
H47 H -0.695657 -1.050257 0.098084 0.086 Uiso 1 1 calc R U . . .
C85 C 0.259(7) 0.071(3) 0.3886(15) 0.088(10) Uani 1 1 d . . . . .
C81 C -0.064(5) -0.518(2) 0.4151(13) 0.072(8) Uani 1 1 d . . . . .
H81 H -0.199712 -0.551767 0.404588 0.086 Uiso 1 1 calc R U . . .
C16 C -0.359(4) -1.2253(19) -0.3285(10) 0.066(8) Uani 1 1 d . . . . .
H16A H -0.367651 -1.290508 -0.322693 0.079 Uiso 1 1 calc R U . . .
H16B H -0.511786 -1.201854 -0.321376 0.079 Uiso 1 1 calc R U . . .
C73 C 0.152(5) -0.2694(17) 0.3293(10) 0.060(7) Uani 1 1 d . . . . .
H73A H 0.165880 -0.204131 0.324218 0.072 Uiso 1 1 calc R U . . .
H73B H -0.006690 -0.288893 0.318994 0.072 Uiso 1 1 calc R U . . .
C65 C -0.187(6) -0.578(2) 0.0675(13) 0.082(9) Uani 1 1 d . . . . .
H65 H -0.085500 -0.617342 0.049595 0.099 Uiso 1 1 calc R U . . .
C42 C -0.072(6) -0.481(2) -0.0867(13) 0.080(9) Uani 1 1 d . . . . .
H42 H -0.206802 -0.453397 -0.099331 0.096 Uiso 1 1 calc R U . . .
C52 C -0.295(5) -0.7891(17) 0.1061(9) 0.060(7) Uani 1 1 d . . . . .
H52 H -0.132407 -0.771015 0.099792 0.073 Uiso 1 1 calc R U . . .
C20 C -0.297(8) -0.873(3) -0.2687(17) 0.114(14) Uani 1 1 d . . . . .
H20 H -0.310819 -0.810673 -0.264977 0.137 Uiso 1 1 calc R U . . .
C51 C -0.195(6) -1.015(2) 0.0415(13) 0.075(9) Uani 1 1 d . . . . .
H51 H -0.084426 -1.044112 0.019248 0.090 Uiso 1 1 calc R U . . .
C50 C -0.175(6) -0.924(3) 0.0594(13) 0.088(11) Uani 1 1 d . . . . .
H50 H -0.041972 -0.890064 0.049812 0.105 Uiso 1 1 calc R U . . .
C15 C -0.620(7) -0.801(3) -0.445(2) 0.135(16) Uani 1 1 d . . . . .
H15A H -0.757057 -0.832112 -0.460968 0.202 Uiso 1 1 calc R U . . .
H15B H -0.609825 -0.740163 -0.459491 0.202 Uiso 1 1 calc R U . . .
H15C H -0.627909 -0.797581 -0.403043 0.202 Uiso 1 1 calc R U . . .
C11 C -0.201(6) -0.982(3) -0.4582(12) 0.079(10) Uani 1 1 d . . . . .
H11 H -0.085851 -0.950282 -0.478121 0.095 Uiso 1 1 calc R U . . .
C1 C -0.173(7) -1.660(2) -0.3754(15) 0.105(12) Uani 1 1 d . . . . .
H1A H -0.188214 -1.699387 -0.409583 0.157 Uiso 1 1 calc R U . . .
H1B H -0.267472 -1.684222 -0.345008 0.157 Uiso 1 1 calc R U . . .
H1C H -0.013569 -1.655561 -0.362355 0.157 Uiso 1 1 calc R U . . .
C30 C 0.194(5) -0.707(2) -0.1052(11) 0.083(10) Uani 1 1 d . . . . .
H30 H 0.356384 -0.721664 -0.096651 0.100 Uiso 1 1 calc R U . . .
C22 C -0.069(5) -1.001(3) -0.3006(11) 0.080(10) Uani 1 1 d . . . . .
H22 H 0.060751 -1.021233 -0.320112 0.096 Uiso 1 1 calc R U . . .
C57 C -0.308(7) -1.121(3) 0.2305(15) 0.090(11) Uani 1 1 d . . . . .
H57 H -0.346736 -1.182912 0.232091 0.108 Uiso 1 1 calc R U . . .
C43 C -0.032(5) -0.568(2) -0.0997(11) 0.074(9) Uani 1 1 d . . . . .
H43 H -0.153274 -0.601661 -0.118761 0.089 Uiso 1 1 calc R U . . .
C64 C -0.122(5) -0.490(2) 0.0784(13) 0.074(9) Uani 1 1 d . . . . .
H64 H 0.014529 -0.468106 0.061953 0.089 Uiso 1 1 calc R U . . .
C8 C -0.295(4) -1.208(2) -0.3917(11) 0.069(8) Uani 1 1 d . . . . .
H8 H -0.132644 -1.223465 -0.398354 0.083 Uiso 1 1 calc R U . . .
C37 C 0.078(5) -0.529(2) -0.2463(12) 0.079(10) Uani 1 1 d . . . . .
H37 H -0.036634 -0.571815 -0.259012 0.094 Uiso 1 1 calc R U . . .
C39 C 0.338(5) -0.569(2) -0.0544(13) 0.072(9) Uani 1 1 d . . . . .
H39 H 0.471198 -0.597224 -0.041468 0.086 Uiso 1 1 calc R U . . .
C35 C 0.185(7) -0.378(3) -0.2310(16) 0.096(11) Uani 1 1 d . . . . .
H35 H 0.161955 -0.315297 -0.232489 0.115 Uiso 1 1 calc R U . . .
C72 C 0.077(5) -0.468(2) 0.2514(13) 0.081(9) Uani 1 1 d . . . . .
H72 H -0.029505 -0.429191 0.235407 0.097 Uiso 1 1 calc R U . . .
C10 C -0.165(5) -1.070(2) -0.4431(12) 0.069(9) Uani 1 1 d . . . . .
H10 H -0.031450 -1.099743 -0.454486 0.083 Uiso 1 1 calc R U . . .
C59 C -0.426(5) -0.968(2) 0.2497(14) 0.085(10) Uani 1 1 d . . . . .
H59 H -0.529713 -0.926304 0.264670 0.102 Uiso 1 1 calc R U . . .
C61 C -0.518(6) -0.554(3) 0.1167(12) 0.100(13) Uani 1 1 d . . . . .
H61 H -0.651152 -0.580714 0.132445 0.120 Uiso 1 1 calc R U . . .
C53 C -0.357(5) -0.7695(19) 0.1689(12) 0.070(8) Uani 1 1 d . . . . .
H53A H -0.515379 -0.791164 0.175016 0.084 Uiso 1 1 calc R U . . .
H53B H -0.349543 -0.704060 0.176402 0.084 Uiso 1 1 calc R U . . .
C25 C 0.035(6) -1.031(2) -0.1267(15) 0.087(10) Uani 1 1 d . . . . .
H25 H -0.067973 -1.068985 -0.148651 0.105 Uiso 1 1 calc R U . . .
C23 C 0.329(7) -1.158(3) -0.1257(17) 0.124(14) Uani 1 1 d . . . . .
H23A H 0.332875 -1.195319 -0.092059 0.187 Uiso 1 1 calc R U . . .
H23B H 0.481547 -1.152868 -0.141702 0.187 Uiso 1 1 calc R U . . .
H23C H 0.222096 -1.184944 -0.154565 0.187 Uiso 1 1 calc R U . . .
C21 C -0.116(7) -0.910(3) -0.2947(18) 0.111(13) Uani 1 1 d . . . . .
H21 H -0.009172 -0.869090 -0.310632 0.133 Uiso 1 1 calc R U . . .
C18 C -0.418(5) -1.027(2) -0.2508(13) 0.086(10) Uani 1 1 d . . . . .
H18 H -0.524489 -1.069024 -0.235357 0.103 Uiso 1 1 calc R U . . .
C27 C 0.106(5) -0.890(2) -0.0828(12) 0.072(8) Uani 1 1 d . . . . .
C5 C -0.401(6) -1.391(3) -0.4136(14) 0.083(10) Uani 1 1 d . . . . .
C82 C 0.089(6) -0.106(2) 0.4165(12) 0.067(8) Uani 1 1 d . . . . .
C67 C 0.044(6) -0.562(3) 0.2502(18) 0.104(13) Uani 1 1 d . . . . .
H67 H -0.095942 -0.587352 0.235014 0.125 Uiso 1 1 calc R U . . .
C84 C 0.377(6) 0.008(3) 0.4236(14) 0.088(11) Uani 1 1 d . . . . .
H84 H 0.515543 0.029573 0.441558 0.106 Uiso 1 1 calc R U . . .
C45 C -0.612(7) -1.198(2) 0.0536(18) 0.118(15) Uani 1 1 d . . . . .
H45A H -0.742283 -1.175549 0.032059 0.177 Uiso 1 1 calc R U . . .
H45B H -0.639149 -1.191064 0.094771 0.177 Uiso 1 1 calc R U . . .
H45C H -0.594888 -1.261234 0.043579 0.177 Uiso 1 1 calc R U . . .
C68 C 0.204(7) -0.620(2) 0.2698(15) 0.086(10) Uani 1 1 d . . . . .
H68 H 0.173162 -0.682234 0.266564 0.103 Uiso 1 1 calc R U . . .
C28 C 0.315(6) -0.922(2) -0.0610(15) 0.081(9) Uani 1 1 d . . . . .
H28 H 0.406139 -0.884502 -0.035331 0.098 Uiso 1 1 calc R U . . .
C56 C -0.103(6) -1.094(2) 0.2074(15) 0.086(10) Uani 1 1 d . . . . .
H56 H 0.006469 -1.136023 0.196034 0.103 Uiso 1 1 calc R U . . .
C32 C 0.284(5) -0.5613(19) -0.2224(11) 0.060(8) Uani 1 1 d . . . . .
C86 C 0.041(7) 0.040(2) 0.3718(14) 0.086(10) Uani 1 1 d . . . . .
H86 H -0.061225 0.076642 0.352262 0.103 Uiso 1 1 calc R U . . .
C71 C 0.283(6) -0.4391(16) 0.2788(10) 0.061(8) Uani 1 1 d . . . . .
C29 C 0.395(6) -1.011(3) -0.0771(14) 0.091(11) Uani 1 1 d . . . . .
H29 H 0.541728 -1.029087 -0.066063 0.109 Uiso 1 1 calc R U . . .
C34 C 0.385(7) -0.411(2) -0.2055(16) 0.098(11) Uani 1 1 d . . . . .
H34 H 0.495147 -0.368967 -0.189861 0.118 Uiso 1 1 calc R U . . .
C6 C -0.524(6) -1.446(3) -0.3833(16) 0.096(12) Uani 1 1 d . . . . .
H6 H -0.668454 -1.428323 -0.370191 0.116 Uiso 1 1 calc R U . . .
C24 C 0.250(6) -1.064(2) -0.1079(13) 0.076(8) Uani 1 1 d . . . . .
C46 C -0.399(7) -1.058(2) 0.0604(14) 0.084(10) Uani 1 1 d . . . . .
C7 C -0.450(7) -1.530(3) -0.3703(16) 0.103(12) Uani 1 1 d . . . . .
H7 H -0.541740 -1.564480 -0.345700 0.124 Uiso 1 1 calc R U . . .
C13 C -0.571(6) -0.977(2) -0.4103(11) 0.074(9) Uani 1 1 d . . . . .
H13 H -0.697411 -0.945181 -0.397190 0.089 Uiso 1 1 calc R U . . .
C69 C 0.404(6) -0.589(2) 0.2936(14) 0.084(10) Uani 1 1 d . . . . .
H69 H 0.516316 -0.628202 0.306363 0.101 Uiso 1 1 calc R U . . .
C88 C 0.332(7) 0.165(3) 0.3792(18) 0.134(15) Uani 1 1 d . . . . .
H88A H 0.333807 0.199213 0.415673 0.201 Uiso 1 1 calc R U . . .
H88B H 0.225035 0.191572 0.352256 0.201 Uiso 1 1 calc R U . . .
H88C H 0.485162 0.167061 0.363270 0.201 Uiso 1 1 calc R U . . .
C62 C -0.468(7) -0.466(3) 0.1310(14) 0.099(12) Uani 1 1 d . . . . .
H62 H -0.570628 -0.429652 0.151333 0.119 Uiso 1 1 calc R U . . .
C66 C -0.167(7) -0.334(2) 0.1236(17) 0.118(14) Uani 1 1 d . . . . .
H66A H -0.001120 -0.330576 0.129050 0.178 Uiso 1 1 calc R U . . .
H66B H -0.238890 -0.309679 0.157997 0.178 Uiso 1 1 calc R U . . .
H66C H -0.210259 -0.298899 0.090576 0.178 Uiso 1 1 calc R U . . .
C2 C -0.253(7) -1.567(3) -0.3898(13) 0.083(10) Uani 1 1 d . . . . .
C83 C 0.315(7) -0.077(3) 0.4337(13) 0.082(10) Uani 1 1 d . . . . .
H83 H 0.417459 -0.115768 0.451540 0.098 Uiso 1 1 calc R U . . .
C36 C 0.034(8) -0.436(3) -0.252(2) 0.120(15) Uani 1 1 d . . . . .
H36 H -0.101335 -0.417822 -0.270986 0.143 Uiso 1 1 calc R U . . .
C75 C -0.123(7) -0.694(2) 0.4474(17) 0.116(14) Uani 1 1 d . . . . .
H75A H -0.169395 -0.681292 0.407967 0.174 Uiso 1 1 calc R U . . .
H75B H -0.238145 -0.672185 0.473743 0.174 Uiso 1 1 calc R U . . .
H75C H -0.107732 -0.757961 0.451267 0.174 Uiso 1 1 calc R U . . .
C44 C -0.122(7) -0.298(3) -0.052(2) 0.142(18) Uani 1 1 d . . . . .
H44A H -0.123715 -0.283952 -0.092747 0.212 Uiso 1 1 calc R U . . .
H44B H -0.124327 -0.242208 -0.028899 0.212 Uiso 1 1 calc R U . . .
H44C H -0.255894 -0.335600 -0.043764 0.212 Uiso 1 1 calc R U . . .
C31 C 0.148(5) -0.7259(19) -0.1697(11) 0.073(8) Uani 1 1 d . . . . .
H31A H -0.008196 -0.706473 -0.178761 0.088 Uiso 1 1 calc R U . . .
H31B H 0.147375 -0.791318 -0.176745 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S3 O5 1.496(18) . ?
S3 O4 1.431(18) . ?
S3 C32 1.71(3) . ?
S3 C31 1.77(3) . ?
S6 O9 1.405(18) . ?
S6 C54 1.75(3) . ?
S6 O8 1.453(19) . ?
S6 C53 1.85(3) . ?
S2 O3 1.451(17) . ?
S2 C17 1.76(3) . ?
S2 O2 1.50(2) . ?
S2 C16 1.74(2) . ?
S7 O11 1.431(17) . ?
S7 O10 1.438(17) . ?
S7 C73 1.76(3) . ?
S7 C71 1.72(3) . ?
S8 C74 1.81(3) . ?
S8 C82 1.76(3) . ?
S1 C8 1.79(3) . ?
S1 C5 1.78(4) . ?
S4 C30 1.81(3) . ?
S4 C27 1.75(3) . ?
S5 C60 1.73(3) . ?
S5 C52 1.83(3) . ?
O7 C45 1.42(4) . ?
O7 C46 1.39(4) . ?
C41 O6 1.31(3) . ?
C41 C40 1.39(4) . ?
C41 C42 1.40(4) . ?
O1 C12 1.39(4) . ?
O1 C15 1.48(4) . ?
C54 C55 1.35(4) . ?
C54 C59 1.42(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.35(4) . ?
C48 C47 1.35(4) . ?
O12 C76 1.40(3) . ?
O12 C75 1.43(4) . ?
O6 C44 1.47(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.41(4) . ?
C4 C5 1.47(5) . ?
C14 H14 0.9300 . ?
C14 C9 1.40(4) . ?
C14 C13 1.37(4) . ?
C63 C64 1.39(4) . ?
C63 C62 1.42(5) . ?
C63 C66 1.50(4) . ?
C77 H77 0.9300 . ?
C77 C76 1.38(4) . ?
C77 C78 1.31(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.32(5) . ?
C17 C22 1.36(4) . ?
C17 C18 1.34(4) . ?
C12 C11 1.33(4) . ?
C12 C13 1.40(4) . ?
C76 C81 1.29(4) . ?
C87 H87 0.9300 . ?
C87 C82 1.31(4) . ?
C87 C86 1.38(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.32(4) . ?
C49 C52 1.44(3) . ?
C49 C50 1.32(4) . ?
C79 C78 1.38(4) . ?
C79 C80 1.39(4) . ?
C79 C74 1.47(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.37(4) . ?
C78 H78 0.9300 . ?
C9 C8 1.46(4) . ?
C9 C10 1.42(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.35(3) . ?
C70 C69 1.31(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(5) . ?
C19 C18 1.41(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.36(4) . ?
C60 C65 1.31(4) . ?
C60 C61 1.32(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.38(4) . ?
C26 C27 1.25(3) . ?
C38 C30 1.43(4) . ?
C38 C43 1.36(4) . ?
C38 C39 1.39(4) . ?
C74 H74 0.9800 . ?
C74 C73 1.49(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.31(4) . ?
C33 C34 1.29(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.37(5) . ?
C58 C59 1.35(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.29(4) . ?
C85 C84 1.43(5) . ?
C85 C86 1.37(4) . ?
C85 C88 1.45(5) . ?
C81 H81 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C8 1.53(3) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C65 H65 0.9300 . ?
C65 C64 1.34(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.34(4) . ?
C52 H52 0.9800 . ?
C52 C53 1.51(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.33(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.39(4) . ?
C51 C46 1.39(4) . ?
C50 H50 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.38(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.49(4) . ?
C30 H30 0.9800 . ?
C30 C31 1.51(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.38(4) . ?
C57 H57 0.9300 . ?
C57 C56 1.36(4) . ?
C43 H43 0.9300 . ?
C64 H64 0.9300 . ?
C8 H8 0.9800 . ?
C37 H37 0.9300 . ?
C37 C32 1.40(4) . ?
C37 C36 1.41(4) . ?
C39 H39 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.39(4) . ?
C35 C36 1.28(5) . ?
C72 H72 0.9300 . ?
C72 C67 1.39(4) . ?
C72 C71 1.38(4) . ?
C10 H10 0.9300 . ?
C59 H59 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.35(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C24 1.41(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C24 1.51(4) . ?
C21 H21 0.9300 . ?
C18 H18 0.9300 . ?
C27 C28 1.39(4) . ?
C5 C6 1.29(4) . ?
C82 C83 1.40(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.35(5) . ?
C84 H84 0.9300 . ?
C84 C83 1.31(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C68 H68 0.9300 . ?
C68 C69 1.32(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.44(4) . ?
C56 H56 0.9300 . ?
C86 H86 0.9300 . ?
C29 H29 0.9300 . ?
C29 C24 1.30(4) . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.36(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.36(5) . ?
C13 H13 0.9300 . ?
C69 H69 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C62 H62 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C83 H83 0.9300 . ?
C36 H36 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
O5 S3 C32 109.9(12) . . ?
O5 S3 C31 108.0(13) . . ?
O4 S3 O5 115.1(12) . . ?
O4 S3 C32 107.3(13) . . ?
O4 S3 C31 107.7(13) . . ?
C32 S3 C31 108.6(13) . . ?
O9 S6 C54 107.9(13) . . ?
O9 S6 O8 120.7(11) . . ?
O9 S6 C53 103.9(13) . . ?
C54 S6 C53 111.6(13) . . ?
O8 S6 C54 104.3(14) . . ?
O8 S6 C53 108.4(12) . . ?
O3 S2 C17 108.2(13) . . ?
O3 S2 O2 118.7(13) . . ?
O3 S2 C16 105.8(12) . . ?
O2 S2 C17 109.4(13) . . ?
O2 S2 C16 108.9(13) . . ?
C16 S2 C17 105.1(14) . . ?
O11 S7 O10 116.2(11) . . ?
O11 S7 C73 111.3(12) . . ?
O11 S7 C71 103.5(13) . . ?
O10 S7 C73 104.5(12) . . ?
O10 S7 C71 111.7(12) . . ?
C71 S7 C73 109.8(13) . . ?
C82 S8 C74 103.6(13) . . ?
C5 S1 C8 100.9(14) . . ?
C27 S4 C30 102.3(15) . . ?
C60 S5 C52 105.5(14) . . ?
C46 O7 C45 114(3) . . ?
O6 C41 C40 122(3) . . ?
O6 C41 C42 124(3) . . ?
C40 C41 C42 114(3) . . ?
C12 O1 C15 118(3) . . ?
C55 C54 S6 122(3) . . ?
C55 C54 C59 123(3) . . ?
C59 C54 S6 114(2) . . ?
C49 C48 H48 120.9 . . ?
C49 C48 C47 118(3) . . ?
C47 C48 H48 120.9 . . ?
C76 O12 C75 112(3) . . ?
C41 O6 C44 119(3) . . ?
C3 C4 H4 122.5 . . ?
C3 C4 C5 115(3) . . ?
C5 C4 H4 122.5 . . ?
C9 C14 H14 116.6 . . ?
C13 C14 H14 116.6 . . ?
C13 C14 C9 127(3) . . ?
C64 C63 C62 116(3) . . ?
C64 C63 C66 121(3) . . ?
C62 C63 C66 123(3) . . ?
C76 C77 H77 124.5 . . ?
C78 C77 H77 124.5 . . ?
C78 C77 C76 111(3) . . ?
C4 C3 H3 116.8 . . ?
C2 C3 C4 126(4) . . ?
C2 C3 H3 116.8 . . ?
C22 C17 S2 116(3) . . ?
C18 C17 S2 123(3) . . ?
C18 C17 C22 122(3) . . ?
O1 C12 C13 119(3) . . ?
C11 C12 O1 116(3) . . ?
C11 C12 C13 124(3) . . ?
C77 C76 O12 109(3) . . ?
C81 C76 O12 127(3) . . ?
C81 C76 C77 125(3) . . ?
C82 C87 H87 115.8 . . ?
C82 C87 C86 128(3) . . ?
C86 C87 H87 115.8 . . ?
C41 C40 H40 115.1 . . ?
C39 C40 C41 130(3) . . ?
C39 C40 H40 115.1 . . ?
C48 C49 C52 121(3) . . ?
C50 C49 C48 121(3) . . ?
C50 C49 C52 117(3) . . ?
C78 C79 C80 112(3) . . ?
C78 C79 C74 128(3) . . ?
C80 C79 C74 119(2) . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121(3) . . ?
C56 C55 H55 119.5 . . ?
C77 C78 C79 131(3) . . ?
C77 C78 H78 114.4 . . ?
C79 C78 H78 114.4 . . ?
C14 C9 C8 126(3) . . ?
C14 C9 C10 116(3) . . ?
C10 C9 C8 118(3) . . ?
C71 C70 H70 117.4 . . ?
C69 C70 H70 117.4 . . ?
C69 C70 C71 125(3) . . ?
C20 C19 H19 121.3 . . ?
C20 C19 C18 117(4) . . ?
C18 C19 H19 121.3 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119(3) . . ?
C81 C80 H80 120.4 . . ?
C65 C60 S5 120(3) . . ?
C65 C60 C61 119(3) . . ?
C61 C60 S5 120(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C25 121(3) . . ?
C43 C38 C30 124(3) . . ?
C43 C38 C39 117(3) . . ?
C39 C38 C30 119(3) . . ?
S8 C74 H74 106.9 . . ?
C79 C74 S8 107.2(17) . . ?
C79 C74 H74 106.9 . . ?
C79 C74 C73 119(2) . . ?
C73 C74 S8 109.3(18) . . ?
C73 C74 H74 106.9 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122(3) . . ?
C57 C58 H58 117.8 . . ?
C59 C58 H58 117.8 . . ?
C59 C58 C57 124(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 120(3) . . ?
C46 C47 H47 120.1 . . ?
C84 C85 C88 127(4) . . ?
C86 C85 C84 112(3) . . ?
C86 C85 C88 121(4) . . ?
C76 C81 C80 122(3) . . ?
C76 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
S2 C16 H16A 109.1 . . ?
S2 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C8 C16 S2 112.6(18) . . ?
C8 C16 H16A 109.1 . . ?
C8 C16 H16B 109.1 . . ?
S7 C73 H73A 108.5 . . ?
S7 C73 H73B 108.5 . . ?
C74 C73 S7 115.1(18) . . ?
C74 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C60 C65 H65 120.5 . . ?
C60 C65 C64 119(3) . . ?
C64 C65 H65 120.5 . . ?
C41 C42 H42 122.0 . . ?
C43 C42 C41 116(3) . . ?
C43 C42 H42 122.0 . . ?
S5 C52 H52 110.1 . . ?
C49 C52 S5 110.9(19) . . ?
C49 C52 H52 110.1 . . ?
C49 C52 C53 112(2) . . ?
C53 C52 S5 103.5(17) . . ?
C53 C52 H52 110.1 . . ?
C19 C20 H20 121.6 . . ?
C21 C20 C19 117(4) . . ?
C21 C20 H20 121.6 . . ?
C50 C51 H51 123.7 . . ?
C50 C51 C46 113(3) . . ?
C46 C51 H51 123.7 . . ?
C49 C50 C51 122(3) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 122(3) . . ?
C10 C11 H11 119.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
S4 C30 H30 107.8 . . ?
C38 C30 S4 110(2) . . ?
C38 C30 H30 107.8 . . ?
C38 C30 C31 113(2) . . ?
C31 C30 S4 110(2) . . ?
C31 C30 H30 107.8 . . ?
C17 C22 H22 122.6 . . ?
C17 C22 C21 115(3) . . ?
C21 C22 H22 122.6 . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121(3) . . ?
C56 C57 H57 119.3 . . ?
C38 C43 H43 116.2 . . ?
C42 C43 C38 128(3) . . ?
C42 C43 H43 116.2 . . ?
C63 C64 H64 118.3 . . ?
C65 C64 C63 123(3) . . ?
C65 C64 H64 118.3 . . ?
S1 C8 H8 110.4 . . ?
C9 C8 S1 106.1(18) . . ?
C9 C8 C16 114(2) . . ?
C9 C8 H8 110.4 . . ?
C16 C8 S1 105.5(17) . . ?
C16 C8 H8 110.4 . . ?
C32 C37 H37 118.0 . . ?
C32 C37 C36 124(3) . . ?
C36 C37 H37 118.0 . . ?
C40 C39 C38 114(3) . . ?
C40 C39 H39 122.8 . . ?
C38 C39 H39 122.8 . . ?
C34 C35 H35 121.5 . . ?
C36 C35 H35 121.5 . . ?
C36 C35 C34 117(4) . . ?
C67 C72 H72 123.6 . . ?
C71 C72 H72 123.6 . . ?
C71 C72 C67 113(3) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118(3) . . ?
C11 C10 H10 121.0 . . ?
C54 C59 H59 123.5 . . ?
C58 C59 C54 113(3) . . ?
C58 C59 H59 123.5 . . ?
C60 C61 H61 117.3 . . ?
C60 C61 C62 125(3) . . ?
C62 C61 H61 117.3 . . ?
S6 C53 H53A 109.1 . . ?
S6 C53 H53B 109.1 . . ?
C52 C53 S6 112.7(19) . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121(3) . . ?
C24 C25 H25 119.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C20 C21 C22 127(4) . . ?
C20 C21 H21 116.3 . . ?
C22 C21 H21 116.3 . . ?
C17 C18 C19 122(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C26 C27 S4 119(3) . . ?
C26 C27 C28 119(3) . . ?
C28 C27 S4 122(2) . . ?
C4 C5 S1 117(3) . . ?
C6 C5 S1 125(3) . . ?
C6 C5 C4 118(4) . . ?
C87 C82 S8 131(3) . . ?
C87 C82 C83 115(3) . . ?
C83 C82 S8 114(3) . . ?
C72 C67 H67 118.1 . . ?
C68 C67 C72 124(3) . . ?
C68 C67 H67 118.1 . . ?
C85 C84 H84 115.7 . . ?
C83 C84 C85 129(3) . . ?
C83 C84 H84 115.7 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121(3) . . ?
C69 C68 H68 119.3 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 122(3) . . ?
C29 C28 H28 119.1 . . ?
C55 C56 H56 121.6 . . ?
C57 C56 C55 117(3) . . ?
C57 C56 H56 121.6 . . ?
C33 C32 S3 123(3) . . ?
C33 C32 C37 114(3) . . ?
C37 C32 S3 123(2) . . ?
C87 C86 H86 120.9 . . ?
C85 C86 C87 118(3) . . ?
C85 C86 H86 120.9 . . ?
C70 C71 S7 124(2) . . ?
C70 C71 C72 120(3) . . ?
C72 C71 S7 116(2) . . ?
C28 C29 H29 121.7 . . ?
C24 C29 C28 117(3) . . ?
C24 C29 H29 121.7 . . ?
C33 C34 C35 125(3) . . ?
C33 C34 H34 117.4 . . ?
C35 C34 H34 117.4 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 122(4) . . ?
C7 C6 H6 119.2 . . ?
C25 C24 C23 122(3) . . ?
C29 C24 C25 120(3) . . ?
C29 C24 C23 118(4) . . ?
O7 C46 C51 109(4) . . ?
C47 C46 O7 126(4) . . ?
C47 C46 C51 125(3) . . ?
C6 C7 H7 117.1 . . ?
C2 C7 C6 126(4) . . ?
C2 C7 H7 117.1 . . ?
C14 C13 C12 112(3) . . ?
C14 C13 H13 123.9 . . ?
C12 C13 H13 123.9 . . ?
C70 C69 C68 116(3) . . ?
C70 C69 H69 121.8 . . ?
C68 C69 H69 121.8 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C63 C62 H62 122.1 . . ?
C61 C62 C63 116(3) . . ?
C61 C62 H62 122.1 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3 C2 C1 122(4) . . ?
C3 C2 C7 113(4) . . ?
C7 C2 C1 125(4) . . ?
C82 C83 H83 121.5 . . ?
C84 C83 C82 117(3) . . ?
C84 C83 H83 121.5 . . ?
C37 C36 H36 121.1 . . ?
C35 C36 C37 118(4) . . ?
C35 C36 H36 121.1 . . ?
O12 C75 H75A 109.5 . . ?
O12 C75 H75B 109.5 . . ?
O12 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S3 C31 H31A 107.7 . . ?
S3 C31 H31B 107.7 . . ?
C30 C31 S3 118(2) . . ?
C30 C31 H31A 107.7 . . ?
C30 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?

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
S6 C54 C55 C56 175(2) . . . . ?
S6 C54 C59 C58 -178(2) . . . . ?
S2 C17 C22 C21 -176(2) . . . . ?
S2 C17 C18 C19 178(2) . . . . ?
S2 C16 C8 S1 170.1(15) . . . . ?
S2 C16 C8 C9 -74(3) . . . . ?
S8 C74 C73 S7 173.2(13) . . . . ?
S8 C82 C83 C84 -175(2) . . . . ?
S1 C5 C6 C7 177(3) . . . . ?
S4 C30 C31 S3 -169.9(16) . . . . ?
S4 C27 C28 C29 180(2) . . . . ?
S5 C60 C65 C64 176(2) . . . . ?
S5 C60 C61 C62 -177(3) . . . . ?
S5 C52 C53 S6 -173.0(14) . . . . ?
O11 S7 C73 C74 -45(2) . . . . ?
O11 S7 C71 C70 5(3) . . . . ?
O11 S7 C71 C72 -170(2) . . . . ?
O10 S7 C73 C74 -171.3(17) . . . . ?
O10 S7 C71 C70 131(2) . . . . ?
O10 S7 C71 C72 -44(3) . . . . ?
O5 S3 C32 C33 -7(3) . . . . ?
O5 S3 C32 C37 174(2) . . . . ?
O5 S3 C31 C30 45(3) . . . . ?
O9 S6 C54 C55 -136(2) . . . . ?
O9 S6 C54 C59 42(2) . . . . ?
O9 S6 C53 C52 170.7(18) . . . . ?
C41 C40 C39 C38 7(5) . . . . ?
C41 C42 C43 C38 -6(5) . . . . ?
O1 C12 C11 C10 180(2) . . . . ?
O1 C12 C13 C14 178(2) . . . . ?
O3 S2 C17 C22 139(2) . . . . ?
O3 S2 C17 C18 -41(3) . . . . ?
O3 S2 C16 C8 -168(2) . . . . ?
C54 S6 C53 C52 -73(2) . . . . ?
C54 C55 C56 C57 5(4) . . . . ?
C48 C49 C52 S5 -67(3) . . . . ?
C48 C49 C52 C53 48(4) . . . . ?
C48 C49 C50 C51 -4(5) . . . . ?
C48 C47 C46 O7 -174(3) . . . . ?
C48 C47 C46 C51 -2(5) . . . . ?
O12 C76 C81 C80 -180(3) . . . . ?
O6 C41 C40 C39 180(3) . . . . ?
O6 C41 C42 C43 178(3) . . . . ?
C4 C3 C2 C1 179(3) . . . . ?
C4 C3 C2 C7 -5(5) . . . . ?
C4 C5 C6 C7 4(5) . . . . ?
C14 C9 C8 S1 71(3) . . . . ?
C14 C9 C8 C16 -44(3) . . . . ?
C14 C9 C10 C11 4(4) . . . . ?
C77 C76 C81 C80 -2(5) . . . . ?
C3 C4 C5 S1 -177(2) . . . . ?
C3 C4 C5 C6 -3(4) . . . . ?
C17 S2 C16 C8 78(2) . . . . ?
C17 C22 C21 C20 -1(5) . . . . ?
O2 S2 C17 C22 8(3) . . . . ?
O2 S2 C17 C18 -172(2) . . . . ?
O2 S2 C16 C8 -39(2) . . . . ?
O4 S3 C32 C33 -133(3) . . . . ?
O4 S3 C32 C37 48(3) . . . . ?
O4 S3 C31 C30 170(2) . . . . ?
C12 C11 C10 C9 -4(4) . . . . ?
C76 C77 C78 C79 2(5) . . . . ?
O8 S6 C54 C55 -6(3) . . . . ?
O8 S6 C54 C59 171(2) . . . . ?
O8 S6 C53 C52 41(2) . . . . ?
C87 C82 C83 C84 9(4) . . . . ?
C40 C41 O6 C44 178(3) . . . . ?
C40 C41 C42 C43 5(4) . . . . ?
C49 C48 C47 C46 -5(4) . . . . ?
C49 C52 C53 S6 68(3) . . . . ?
C79 C80 C81 C76 4(5) . . . . ?
C79 C74 C73 S7 -63(3) . . . . ?
C55 C54 C59 C58 -1(4) . . . . ?
C78 C77 C76 O12 177(3) . . . . ?
C78 C77 C76 C81 -1(5) . . . . ?
C78 C79 C80 C81 -3(4) . . . . ?
C78 C79 C74 S8 -110(3) . . . . ?
C78 C79 C74 C73 125(3) . . . . ?
C9 C14 C13 C12 9(4) . . . . ?
C19 C20 C21 C22 -3(6) . . . . ?
C80 C79 C78 C77 0(5) . . . . ?
C80 C79 C74 S8 71(3) . . . . ?
C80 C79 C74 C73 -53(3) . . . . ?
C60 S5 C52 C49 -172(2) . . . . ?
C60 S5 C52 C53 67(2) . . . . ?
C60 C65 C64 C63 11(5) . . . . ?
C60 C61 C62 C63 -8(5) . . . . ?
C26 C25 C24 C23 -175(3) . . . . ?
C26 C25 C24 C29 0(5) . . . . ?
C26 C27 C28 C29 6(5) . . . . ?
C38 C30 C31 S3 66(3) . . . . ?
C74 S8 C82 C87 107(3) . . . . ?
C74 S8 C82 C83 -68(2) . . . . ?
C74 C79 C78 C77 -179(3) . . . . ?
C74 C79 C80 C81 176(3) . . . . ?
C58 C57 C56 C55 -5(5) . . . . ?
C47 C48 C49 C52 -176(3) . . . . ?
C47 C48 C49 C50 8(4) . . . . ?
C85 C84 C83 C82 -12(5) . . . . ?
C16 S2 C17 C22 -109(2) . . . . ?
C16 S2 C17 C18 71(3) . . . . ?
C73 S7 C71 C70 -114(3) . . . . ?
C73 S7 C71 C72 72(2) . . . . ?
C65 C60 C61 C62 12(5) . . . . ?
C42 C41 O6 C44 6(5) . . . . ?
C42 C41 C40 C39 -7(5) . . . . ?
C52 S5 C60 C65 64(3) . . . . ?
C52 S5 C60 C61 -107(3) . . . . ?
C52 C49 C50 C51 179(3) . . . . ?
C20 C19 C18 C17 -3(5) . . . . ?
C50 C49 C52 S5 109(3) . . . . ?
C50 C49 C52 C53 -136(3) . . . . ?
C50 C51 C46 O7 179(2) . . . . ?
C50 C51 C46 C47 5(4) . . . . ?
C15 O1 C12 C11 -176(3) . . . . ?
C15 O1 C12 C13 -3(4) . . . . ?
C11 C12 C13 C14 -8(4) . . . . ?
C30 S4 C27 C26 -111(3) . . . . ?
C30 S4 C27 C28 76(3) . . . . ?
C30 C38 C43 C42 -178(3) . . . . ?
C30 C38 C39 C40 178(3) . . . . ?
C22 C17 C18 C19 -2(5) . . . . ?
C57 C58 C59 C54 1(4) . . . . ?
C43 C38 C30 S4 -70(3) . . . . ?
C43 C38 C30 C31 54(4) . . . . ?
C43 C38 C39 C40 -6(4) . . . . ?
C64 C63 C62 C61 6(5) . . . . ?
C8 S1 C5 C4 -76(2) . . . . ?
C8 S1 C5 C6 111(3) . . . . ?
C8 C9 C10 C11 -178(2) . . . . ?
C39 C38 C30 S4 105(3) . . . . ?
C39 C38 C30 C31 -131(3) . . . . ?
C39 C38 C43 C42 7(5) . . . . ?
C72 C67 C68 C69 2(6) . . . . ?
C10 C9 C8 S1 -108(2) . . . . ?
C10 C9 C8 C16 137(2) . . . . ?
C59 C54 C55 C56 -2(4) . . . . ?
C59 C58 C57 C56 2(5) . . . . ?
C61 C60 C65 C64 -12(5) . . . . ?
C53 S6 C54 C55 111(2) . . . . ?
C53 S6 C54 C59 -72(2) . . . . ?
C25 C26 C27 S4 -175(3) . . . . ?
C25 C26 C27 C28 -2(5) . . . . ?
C18 C17 C22 C21 4(4) . . . . ?
C18 C19 C20 C21 5(6) . . . . ?
C27 S4 C30 C38 -171.5(19) . . . . ?
C27 S4 C30 C31 63(2) . . . . ?
C27 C26 C25 C24 -2(5) . . . . ?
C27 C28 C29 C24 -7(5) . . . . ?
C5 S1 C8 C9 175(2) . . . . ?
C5 S1 C8 C16 -64(2) . . . . ?
C5 C4 C3 C2 5(5) . . . . ?
C5 C6 C7 C2 -5(6) . . . . ?
C82 S8 C74 C79 172.6(19) . . . . ?
C82 S8 C74 C73 -57(2) . . . . ?
C82 C87 C86 C85 7(5) . . . . ?
C67 C72 C71 S7 178(2) . . . . ?
C67 C72 C71 C70 3(4) . . . . ?
C67 C68 C69 C70 2(5) . . . . ?
C84 C85 C86 C87 -7(4) . . . . ?
C45 O7 C46 C47 -4(4) . . . . ?
C45 O7 C46 C51 -177(3) . . . . ?
C28 C29 C24 C25 4(5) . . . . ?
C28 C29 C24 C23 180(3) . . . . ?
C32 S3 C31 C30 -74(2) . . . . ?
C32 C33 C34 C35 0(6) . . . . ?
C32 C37 C36 C35 -5(6) . . . . ?
C86 C87 C82 S8 177(2) . . . . ?
C86 C87 C82 C83 -8(5) . . . . ?
C86 C85 C84 C83 10(5) . . . . ?
C71 S7 C73 C74 69(2) . . . . ?
C71 C70 C69 C68 -3(5) . . . . ?
C71 C72 C67 C68 -5(5) . . . . ?
C34 C33 C32 S3 179(3) . . . . ?
C34 C33 C32 C37 -2(5) . . . . ?
C34 C35 C36 C37 2(6) . . . . ?
C6 C7 C2 C3 5(6) . . . . ?
C6 C7 C2 C1 -180(3) . . . . ?
C46 C51 C50 C49 -2(4) . . . . ?
C13 C14 C9 C8 174(2) . . . . ?
C13 C14 C9 C10 -7(4) . . . . ?
C13 C12 C11 C10 6(5) . . . . ?
C69 C70 C71 S7 -175(2) . . . . ?
C69 C70 C71 C72 0(5) . . . . ?
C88 C85 C84 C83 179(4) . . . . ?
C88 C85 C86 C87 -177(3) . . . . ?
C62 C63 C64 C65 -7(5) . . . . ?
C66 C63 C64 C65 -180(3) . . . . ?
C66 C63 C62 C61 178(3) . . . . ?
C36 C37 C32 S3 -176(3) . . . . ?
C36 C37 C32 C33 5(5) . . . . ?
C36 C35 C34 C33 0(6) . . . . ?
C75 O12 C76 C77 178(3) . . . . ?
C75 O12 C76 C81 -4(4) . . . . ?
C31 S3 C32 C33 111(3) . . . . ?
C31 S3 C32 C37 -68(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
