# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210901ca_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bsl
_database_code_depnum_ccdc_archive 'CCDC 2176999'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 F4 S2'
_chemical_formula_weight         394.43

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'
F F 0.0583 0.0400 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1661(8)
_cell_length_b                   4.8806(3)
_cell_length_c                   11.4983(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.913(2)
_cell_angle_gamma                90
_cell_volume                     849.12(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7985
_cell_measurement_theta_min      5.09
_cell_measurement_theta_max      54.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.122
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11687
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.086
_diffrn_reflns_theta_max         54.988
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1607
_reflns_number_gt                1497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.4612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1607
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33715(2) 0.90384(8) 0.52520(3) 0.02766(15) Uani 1 1 d . . . . .
F1 F 0.35805(6) 0.4650(2) 0.34515(7) 0.0307(2) Uani 1 1 d . . . . .
F2 F 0.49356(6) 0.13045(19) 0.32360(7) 0.0311(2) Uani 1 1 d . . . . .
C1 C 0.42712(9) 0.6779(3) 0.51176(12) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.42772(9) 0.4847(3) 0.42296(12) 0.0226(3) Uani 1 1 d . . . . .
C3 C 0.49810(9) 0.3114(3) 0.41176(12) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.25570(9) 0.6637(3) 0.56448(13) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.26130(10) 0.5462(3) 0.67495(13) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.309055 0.591425 0.729339 0.033 Uiso 1 1 calc R U . . .
C6 C 0.19715(10) 0.3635(3) 0.70534(13) 0.0277(3) Uani 1 1 d . . . . .
H6 H 0.201454 0.284024 0.780937 0.033 Uiso 1 1 calc R U . . .
C7 C 0.12651(9) 0.2935(3) 0.62773(13) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.12159(10) 0.4147(3) 0.51801(13) 0.0281(4) Uani 1 1 d . . . . .
H8 H 0.073561 0.370820 0.463832 0.034 Uiso 1 1 calc R U . . .
C9 C 0.18546(10) 0.5984(3) 0.48615(13) 0.0265(3) Uani 1 1 d . . . . .
H9 H 0.180999 0.679187 0.410808 0.032 Uiso 1 1 calc R U . . .
C10 C 0.05851(11) 0.0885(3) 0.66116(15) 0.0319(4) Uani 1 1 d . . . . .
H10A H 0.080625 -0.097437 0.649429 0.048 Uiso 1 1 calc R U . . .
H10B H 0.003624 0.115951 0.612497 0.048 Uiso 1 1 calc R U . . .
H10C H 0.047014 0.113553 0.743328 0.048 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
S1 C1 1.7694(15) . ?
S1 C4 1.7833(15) . ?
F1 C2 1.3405(16) . ?
F2 C3 1.3427(16) . ?
C1 C3 1.388(2) 3_666 ?
C1 C2 1.390(2) . ?
C2 C3 1.375(2) . ?
C4 C9 1.384(2) . ?
C4 C5 1.391(2) . ?
C5 C6 1.382(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 C10 1.505(2) . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
C1 S1 C4 99.44(7) . . ?
C3 C1 C2 116.42(13) 3_666 . ?
C3 C1 S1 121.52(12) 3_666 . ?
C2 C1 S1 122.04(11) . . ?
F1 C2 C3 118.37(13) . . ?
F1 C2 C1 119.63(13) . . ?
C3 C2 C1 122.00(13) . . ?
F2 C3 C2 118.37(13) . . ?
F2 C3 C1 120.05(13) . 3_666 ?
C2 C3 C1 121.58(13) . 3_666 ?
C9 C4 C5 119.71(14) . . ?
C9 C4 S1 120.14(11) . . ?
C5 C4 S1 120.13(11) . . ?
C6 C5 C4 119.78(14) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.43(14) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.00(14) . . ?
C6 C7 C10 120.73(14) . . ?
C8 C7 C10 121.26(14) . . ?
C9 C8 C7 121.27(14) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C4 C9 C8 119.80(14) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
C4 S1 C1 C3 -113.01(12) . . . 3_666 ?
C4 S1 C1 C2 68.42(13) . . . . ?
C3 C1 C2 F1 -179.27(12) 3_666 . . . ?
S1 C1 C2 F1 -0.64(19) . . . . ?
C3 C1 C2 C3 0.6(2) 3_666 . . . ?
S1 C1 C2 C3 179.20(11) . . . . ?
F1 C2 C3 F2 -0.17(19) . . . . ?
C1 C2 C3 F2 179.99(12) . . . . ?
F1 C2 C3 C1 179.25(13) . . . 3_666 ?
C1 C2 C3 C1 -0.6(2) . . . 3_666 ?
C1 S1 C4 C9 -109.25(13) . . . . ?
C1 S1 C4 C5 72.34(13) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
S1 C4 C5 C6 178.99(12) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C5 C6 C7 C10 178.39(14) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C10 C7 C8 C9 -178.37(14) . . . . ?
C5 C4 C9 C8 -0.5(2) . . . . ?
S1 C4 C9 C8 -178.97(12) . . . . ?
C7 C8 C9 C4 0.0(2) . . . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bzs
_database_code_depnum_ccdc_archive 'CCDC 2177005'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 F4 S2'
_chemical_formula_sum            'C18 H10 F4 S2'
_chemical_formula_weight         366.40

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5305(8)
_cell_length_b                   5.6743(3)
_cell_length_c                   18.5471(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.918(2)
_cell_angle_gamma                90.00
_cell_volume                     1563.72(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      59.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3683
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23212
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         59.37
_reflns_number_total             3450
_reflns_number_gt                3173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3450
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.13024(3) -0.12681(8) 0.66248(2) 0.03842(16) Uani 1 1 d . . .
S002 S 0.66278(3) 1.34187(7) 0.57999(3) 0.03560(15) Uani 1 1 d . . .
F003 F 0.59859(7) 0.90012(19) 0.64295(5) 0.0368(2) Uani 1 1 d . . .
F004 F 0.46527(7) 0.61642(17) 0.57351(6) 0.0375(2) Uani 1 1 d . . .
F005 F 0.00113(9) 0.2828(2) 0.61795(6) 0.0507(3) Uani 1 1 d . . .
F006 F -0.11045(9) 0.3778(2) 0.48312(7) 0.0511(3) Uani 1 1 d . . .
C007 C 0.23483(11) -0.0089(3) 0.65740(8) 0.0285(3) Uani 1 1 d . . .
C008 C 0.48129(10) 0.8053(3) 0.53582(9) 0.0263(3) Uani 1 1 d . . .
C009 C 0.55197(9) 0.9504(3) 0.57157(8) 0.0265(3) Uani 1 1 d . . .
C00A C 0.23992(11) 0.2084(3) 0.62400(9) 0.0323(3) Uani 1 1 d . . .
H00A H 0.1868 0.2972 0.6022 0.039 Uiso 1 1 calc R . .
C00B C 0.75161(10) 1.1362(3) 0.61657(9) 0.0287(3) Uani 1 1 d . . .
C00C C 0.57374(10) 1.1494(3) 0.53664(9) 0.0256(3) Uani 1 1 d . . .
C00D C 0.05955(11) -0.0522(3) 0.57243(9) 0.0303(3) Uani 1 1 d . . .
C00E C 0.00128(12) 0.1396(3) 0.56062(10) 0.0331(4) Uani 1 1 d . . .
C00F C 0.32312(12) 0.2943(3) 0.62273(10) 0.0357(4) Uani 1 1 d . . .
H00F H 0.3267 0.4397 0.5984 0.043 Uiso 1 1 calc R . .
C00G C -0.05606(11) 0.1894(3) 0.49056(10) 0.0327(3) Uani 1 1 d . . .
C00H C 0.31227(13) -0.1338(3) 0.69148(10) 0.0361(4) Uani 1 1 d . . .
H00H H 0.3087 -0.2812 0.7148 0.043 Uiso 1 1 calc R . .
C00I C 0.80365(12) 1.1594(3) 0.69085(10) 0.0363(4) Uani 1 1 d . . .
H00I H 0.7916 1.2820 0.7214 0.044 Uiso 1 1 calc R . .
C00J C 0.76943(11) 0.9582(3) 0.57151(10) 0.0376(4) Uani 1 1 d . . .
H00J H 0.7349 0.9458 0.5202 0.045 Uiso 1 1 calc R . .
C00K C 0.39546(12) -0.0432(4) 0.69159(11) 0.0414(4) Uani 1 1 d . . .
H00K H 0.4488 -0.1279 0.7157 0.050 Uiso 1 1 calc R . .
C00L C 0.89048(12) 0.8212(4) 0.67613(12) 0.0428(4) Uani 1 1 d . . .
H00L H 0.9379 0.7128 0.6966 0.051 Uiso 1 1 calc R . .
C00M C 0.87366(12) 1.0020(4) 0.72027(11) 0.0435(4) Uani 1 1 d . . .
H00M H 0.9101 1.0187 0.7709 0.052 Uiso 1 1 calc R . .
C00N C 0.40105(12) 0.1692(3) 0.65681(10) 0.0379(4) Uani 1 1 d . . .
H00N H 0.4580 0.2292 0.6563 0.045 Uiso 1 1 calc R . .
C00O C 0.83795(12) 0.7987(4) 0.60195(12) 0.0431(4) Uani 1 1 d . . .
H00O H 0.8490 0.6733 0.5718 0.052 Uiso 1 1 calc R . .


_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
S001 C00D 1.7626(17) . ?
S001 C007 1.7843(15) . ?
S002 C00C 1.7618(15) . ?
S002 C00B 1.7833(17) . ?
F003 C009 1.3418(17) . ?
F004 C008 1.3416(17) . ?
F005 C00E 1.3390(18) . ?
F006 C00G 1.3447(19) . ?
C007 C00A 1.393(2) . ?
C007 C00H 1.381(2) . ?
C008 C009 1.378(2) . ?
C008 C00C 1.391(2) 3_676 ?
C009 C00C 1.392(2) . ?
C00A C00F 1.388(2) . ?
C00A H00A 0.9500 . ?
C00B C00I 1.386(2) . ?
C00B C00J 1.390(2) . ?
C00C C008 1.391(2) 3_676 ?
C00D C00E 1.391(2) . ?
C00D C00G 1.392(2) 3_556 ?
C00E C00G 1.374(3) . ?
C00F C00N 1.387(3) . ?
C00F H00F 0.9500 . ?
C00G C00D 1.392(2) 3_556 ?
C00H C00K 1.390(3) . ?
C00H H00H 0.9500 . ?
C00I C00M 1.390(3) . ?
C00I H00I 0.9500 . ?
C00J C00O 1.386(3) . ?
C00J H00J 0.9500 . ?
C00K C00N 1.381(3) . ?
C00K H00K 0.9500 . ?
C00L C00M 1.384(3) . ?
C00L C00O 1.386(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?

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
C00D S001 C007 100.69(7) . . ?
C00C S002 C00B 100.70(7) . . ?
C00A C007 C00H 120.24(15) . . ?
C00A C007 S001 121.74(12) . . ?
C00H C007 S001 117.93(12) . . ?
F004 C008 C009 117.98(14) . . ?
F004 C008 C00C 119.74(14) . 3_676 ?
C009 C008 C00C 122.27(14) . 3_676 ?
F003 C009 C008 118.24(13) . . ?
F003 C009 C00C 119.83(14) . . ?
C008 C009 C00C 121.90(14) . . ?
C007 C00A C00F 119.49(16) . . ?
C007 C00A H00A 120.3 . . ?
C00F C00A H00A 120.3 . . ?
C00I C00B C00J 120.42(16) . . ?
C00I C00B S002 118.62(12) . . ?
C00J C00B S002 120.96(13) . . ?
C009 C00C C008 115.82(14) . 3_676 ?
C009 C00C S002 123.73(12) . . ?
C008 C00C S002 120.43(11) 3_676 . ?
C00E C00D C00G 116.14(15) . 3_556 ?
C00E C00D S001 122.29(13) . . ?
C00G C00D S001 121.51(13) 3_556 . ?
F005 C00E C00G 118.41(15) . . ?
F005 C00E C00D 120.08(16) . . ?
C00G C00E C00D 121.51(15) . . ?
C00A C00F C00N 120.38(16) . . ?
C00A C00F H00F 119.8 . . ?
C00N C00F H00F 119.8 . . ?
F006 C00G C00E 118.39(15) . . ?
F006 C00G C00D 119.25(16) . 3_556 ?
C00E C00G C00D 122.36(15) . 3_556 ?
C00K C00H C007 119.74(16) . . ?
C00K C00H H00H 120.1 . . ?
C007 C00H H00H 120.1 . . ?
C00M C00I C00B 119.50(16) . . ?
C00M C00I H00I 120.2 . . ?
C00B C00I H00I 120.2 . . ?
C00O C00J C00B 119.58(16) . . ?
C00O C00J H00J 120.2 . . ?
C00B C00J H00J 120.2 . . ?
C00N C00K C00H 120.45(17) . . ?
C00N C00K H00K 119.8 . . ?
C00H C00K H00K 119.8 . . ?
C00M C00L C00O 119.84(17) . . ?
C00M C00L H00L 120.1 . . ?
C00O C00L H00L 120.1 . . ?
C00I C00M C00L 120.32(17) . . ?
C00I C00M H00M 119.8 . . ?
C00L C00M H00M 119.8 . . ?
C00K C00N C00F 119.64(16) . . ?
C00K C00N H00N 120.2 . . ?
C00F C00N H00N 120.2 . . ?
C00J C00O C00L 120.29(16) . . ?
C00J C00O H00O 119.9 . . ?
C00L C00O H00O 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        59.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.191
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210702a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bwp
_database_code_depnum_ccdc_archive 'CCDC 2177002'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 F4 O4 S2'
_chemical_formula_weight         510.50

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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.8077(2)
_cell_length_b                   20.6905(9)
_cell_length_c                   11.0959(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.412(2)
_cell_angle_gamma                90
_cell_volume                     1096.85(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8298
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      54.77

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.826
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12754
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.717
_diffrn_reflns_theta_max         54.800
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2072
_reflns_number_gt                1834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.5015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2072
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.21325(9) 0.59118(2) 0.70084(4) 0.02884(17) Uani 1 1 d . . . . .
F1 F 0.2582(2) 0.49579(5) 0.72960(9) 0.0338(3) Uani 1 1 d . . . . .
F2 F 0.4296(2) 0.41749(5) 0.56284(10) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.6137(3) 0.84486(6) 0.60942(11) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.5386(3) 0.86454(6) 0.80149(11) 0.0361(3) Uani 1 1 d . . . . .
C1 C -0.0912(4) 0.54157(8) 0.58865(15) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.1279(4) 0.49855(8) 0.61634(15) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.2170(4) 0.45796(8) 0.53020(16) 0.0248(4) Uani 1 1 d . . . . .
C4 C -0.0037(4) 0.66144(8) 0.69358(15) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.1438(4) 0.67663(8) 0.59691(15) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.134002 0.649129 0.527996 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3058(4) 0.73224(8) 0.60148(15) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.407635 0.742548 0.535433 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3208(3) 0.77295(8) 0.70111(15) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.1680(4) 0.75800(9) 0.79631(16) 0.0318(4) Uani 1 1 d . . . . .
H8 H 0.173816 0.786123 0.864223 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0073(4) 0.70250(9) 0.79313(17) 0.0323(4) Uani 1 1 d . . . . .
H9 H -0.095556 0.692424 0.858970 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5002(4) 0.83183(8) 0.71128(15) 0.0255(4) Uani 1 1 d . . . . .
C11 C 0.7989(4) 0.90082(9) 0.61571(18) 0.0341(4) Uani 1 1 d . . . . .
H11A H 0.947061 0.896330 0.684684 0.041 Uiso 1 1 calc R U . . .
H11B H 0.691772 0.940771 0.627358 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9263(5) 0.90400(10) 0.4988(2) 0.0435(5) Uani 1 1 d . . . . .
H12A H 1.013783 0.862424 0.483795 0.065 Uiso 1 1 calc R U . . .
H12B H 1.068194 0.938180 0.503677 0.065 Uiso 1 1 calc R U . . .
H12C H 0.780179 0.913488 0.432273 0.065 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
S1 C1 1.7637(17) . ?
S1 C4 1.7758(17) . ?
F1 C2 1.341(2) . ?
F2 C3 1.3393(19) . ?
O1 C10 1.336(2) . ?
O1 C11 1.458(2) . ?
O2 C10 1.205(2) . ?
C1 C2 1.387(2) . ?
C1 C3 1.388(2) 3_566 ?
C2 C3 1.376(2) . ?
C4 C5 1.386(2) . ?
C4 C9 1.390(2) . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(2) . ?
C7 C10 1.490(2) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.497(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
C1 S1 C4 102.07(8) . . ?
C10 O1 C11 115.13(13) . . ?
C2 C1 C3 117.03(16) . 3_566 ?
C2 C1 S1 121.43(13) . . ?
C3 C1 S1 121.50(13) 3_566 . ?
F1 C2 C3 118.40(15) . . ?
F1 C2 C1 119.90(15) . . ?
C3 C2 C1 121.69(16) . . ?
F2 C3 C2 118.75(15) . . ?
F2 C3 C1 119.98(15) . 3_566 ?
C2 C3 C1 121.27(16) . 3_566 ?
C5 C4 C9 119.94(16) . . ?
C5 C4 S1 124.22(13) . . ?
C9 C4 S1 115.83(13) . . ?
C4 C5 C6 119.55(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.84(16) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.15(16) . . ?
C6 C7 C10 122.41(15) . . ?
C8 C7 C10 118.43(15) . . ?
C9 C8 C7 120.52(16) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 119.98(16) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
O2 C10 O1 123.37(16) . . ?
O2 C10 C7 123.77(16) . . ?
O1 C10 C7 112.86(14) . . ?
O1 C11 C12 107.48(15) . . ?
O1 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O1 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
C4 S1 C1 C2 90.39(15) . . . . ?
C4 S1 C1 C3 -92.15(15) . . . 3_566 ?
C3 C1 C2 F1 179.97(14) 3_566 . . . ?
S1 C1 C2 F1 -2.5(2) . . . . ?
C3 C1 C2 C3 -0.1(3) 3_566 . . . ?
S1 C1 C2 C3 177.46(13) . . . . ?
F1 C2 C3 F2 0.0(2) . . . . ?
C1 C2 C3 F2 -179.94(14) . . . . ?
F1 C2 C3 C1 -179.97(14) . . . 3_566 ?
C1 C2 C3 C1 0.1(3) . . . 3_566 ?
C1 S1 C4 C5 17.50(17) . . . . ?
C1 S1 C4 C9 -162.50(14) . . . . ?
C9 C4 C5 C6 1.2(3) . . . . ?
S1 C4 C5 C6 -178.78(14) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C10 177.79(16) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C10 C7 C8 C9 -177.42(17) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C5 C4 C9 C8 -0.8(3) . . . . ?
S1 C4 C9 C8 179.19(15) . . . . ?
C11 O1 C10 O2 2.2(3) . . . . ?
C11 O1 C10 C7 -178.03(14) . . . . ?
C6 C7 C10 O2 -172.46(18) . . . . ?
C8 C7 C10 O2 6.3(3) . . . . ?
C6 C7 C10 O1 7.8(2) . . . . ?
C8 C7 C10 O1 -173.45(16) . . . . ?
C10 O1 C11 C12 174.66(16) . . . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_211103b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c2btm
_database_code_depnum_ccdc_archive 'CCDC 2177000'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 S6'
_chemical_formula_weight         811.17

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.0773(6)
_cell_length_b                   21.0773(6)
_cell_length_c                   7.9829(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3071.3(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5532
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      61.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10474
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.649
_diffrn_reflns_theta_max         60.930
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1587
_reflns_number_gt                1386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+1.6851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1587
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.63797(2) 0.46806(2) 0.32078(5) 0.03270(14) Uani 1 1 d . . . . .
C1 C 0.74457(9) 0.63010(9) 0.9839(2) 0.0470(4) Uani 1 1 d . . . . .
H1A H 0.7182 0.6563 1.0083 0.071 Uiso 1 1 calc R U . . .
H1B H 0.7972 0.6652 0.9766 0.071 Uiso 1 1 calc R U . . .
H1C H 0.7355 0.5948 1.0737 0.071 Uiso 1 1 calc R U . . .
C2 C 0.71807(7) 0.58996(7) 0.8196(2) 0.0342(3) Uani 1 1 d . . . . .
C3 C 0.67153(8) 0.51409(8) 0.81548(19) 0.0345(3) Uani 1 1 d . . . . .
H3 H 0.6550 0.4878 0.9178 0.041 Uiso 1 1 calc R U . . .
C4 C 0.64915(7) 0.47666(7) 0.6655(2) 0.0337(3) Uani 1 1 d . . . . .
H4 H 0.6179 0.4250 0.6657 0.040 Uiso 1 1 calc R U . . .
C5 C 0.67202(7) 0.51405(7) 0.51468(18) 0.0296(3) Uani 1 1 d . . . . .
C6 C 0.71708(8) 0.59002(7) 0.5159(2) 0.0346(3) Uani 1 1 d . . . . .
H6 H 0.7323 0.6164 0.4135 0.042 Uiso 1 1 calc R U . . .
C7 C 0.73951(8) 0.62685(7) 0.6674(2) 0.0363(3) Uani 1 1 d . . . . .
H7 H 0.7703 0.6786 0.6672 0.044 Uiso 1 1 calc R U . . .
C8 C 0.65477(7) 0.39344(7) 0.33342(17) 0.0267(3) Uani 1 1 d . . . . .


_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
S1 C5 1.7762(14) . ?
S1 C8 1.7795(12) . ?
C1 C2 1.509(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.390(2) . ?
C2 C3 1.3970(19) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3949(18) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C8 1.4092(12) 18_545 ?
C8 C8 1.4092(12) 17 ?

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
C5 S1 C8 103.19(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.76(13) . . ?
C7 C2 C1 121.37(13) . . ?
C3 C2 C1 120.88(14) . . ?
C4 C3 C2 121.21(14) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.38(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.32(13) . . ?
C4 C5 S1 121.05(10) . . ?
C6 C5 S1 119.35(11) . . ?
C7 C6 C5 119.67(14) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.63(13) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C8 C8 C8 119.985(1) 18_545 17 ?
C8 C8 S1 118.88(9) 18_545 . ?
C8 C8 S1 121.02(9) 17 . ?

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 C2 C3 C4 1.8(2) . . . . ?
C1 C2 C3 C4 -177.68(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 S1 -174.82(10) . . . . ?
C8 S1 C5 C4 -52.92(12) . . . . ?
C8 S1 C5 C6 133.14(11) . . . . ?
C4 C5 C6 C7 1.27(19) . . . . ?
S1 C5 C6 C7 175.32(10) . . . . ?
C5 C6 C7 C2 -0.1(2) . . . . ?
C3 C2 C7 C6 -1.3(2) . . . . ?
C1 C2 C7 C6 178.09(13) . . . . ?
C5 S1 C8 C8 116.38(15) . . . 18_545 ?
C5 S1 C8 C8 -67.51(16) . . . 17 ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210715a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c2byr
_database_code_depnum_ccdc_archive 'CCDC 2177004'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H54 O12 S6'
_chemical_formula_weight         1159.39

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'
O O 0.0389 0.0241 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7715(12)
_cell_length_b                   6.2243(3)
_cell_length_c                   22.3727(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.032(3)
_cell_angle_gamma                90
_cell_volume                     2885.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      59.97

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.771
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28579
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.712
_diffrn_reflns_theta_max         59.496
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6361
_reflns_number_gt                5087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²+1.1031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6361
_refine_ls_number_parameters     375
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.39472(3) 0.77894(10) 0.42447(3) 0.03000(16) Uani 1 1 d . . . . .
S2 S 0.44166(3) 0.91728(9) 0.55830(3) 0.03033(16) Uani 1 1 d . . . . .
S3 S 0.54976(3) 0.65015(10) 0.63178(3) 0.03145(17) Uani 1 1 d . . . . .
O1 O 0.12606(10) 0.1964(4) 0.44781(13) 0.0568(6) Uani 1 1 d . . . . .
O2 O 0.08066(10) 0.5197(4) 0.42986(15) 0.0662(7) Uani 1 1 d . . . . .
O3 O 0.15004(10) 0.5117(4) 0.59465(14) 0.0626(7) Uani 1 1 d . . . . .
O4 O 0.12044(11) 0.8573(4) 0.58760(15) 0.0654(7) Uani 1 1 d . . . . .
O5 O 0.30038(13) 0.1580(4) 0.74718(10) 0.0591(6) Uani 1 1 d . . . . .
O6 O 0.30121(14) 0.4533(5) 0.80373(12) 0.0729(8) Uani 1 1 d . . . . .
C1 C 0.45017(11) 0.6144(4) 0.46792(10) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.47208(11) 0.6800(4) 0.52610(10) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.52178(11) 0.5663(4) 0.55787(10) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.31950(11) 0.6494(4) 0.42832(10) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.26602(13) 0.7795(4) 0.41409(12) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.271872 0.924356 0.402265 0.041 Uiso 1 1 calc R U . . .
C6 C 0.20451(13) 0.6980(4) 0.41718(14) 0.0386(6) Uani 1 1 d . . . . .
H6 H 0.168216 0.787726 0.407790 0.046 Uiso 1 1 calc R U . . .
C7 C 0.19530(12) 0.4872(4) 0.43379(12) 0.0344(5) Uani 1 1 d . . . . .
C8 C 0.24863(12) 0.3554(4) 0.44668(12) 0.0338(5) Uani 1 1 d . . . . .
H8 H 0.242469 0.209608 0.457423 0.041 Uiso 1 1 calc R U . . .
C9 C 0.31063(12) 0.4353(4) 0.44397(11) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.346861 0.344633 0.452733 0.038 Uiso 1 1 calc R U . . .
C10 C 0.12805(14) 0.4066(5) 0.43711(16) 0.0451(7) Uani 1 1 d . . . . .
C11 C 0.06165(16) 0.0988(6) 0.4464(2) 0.0743(13) Uani 1 1 d . . . . .
H11A H 0.031342 0.198619 0.464356 0.089 Uiso 1 1 calc R U . . .
H11B H 0.063518 -0.035266 0.470207 0.089 Uiso 1 1 calc R U . . .
C12 C 0.03807(19) 0.0502(7) 0.3834(3) 0.0852(15) Uani 1 1 d . . . . .
H12A H 0.039617 0.180912 0.359173 0.128 Uiso 1 1 calc R U . . .
H12B H -0.006477 -0.002217 0.382593 0.128 Uiso 1 1 calc R U . . .
H12C H 0.065545 -0.060233 0.367120 0.128 Uiso 1 1 calc R U . . .
C13 C 0.35990(11) 0.8518(4) 0.56722(10) 0.0274(5) Uani 1 1 d . . . . .
C14 C 0.31461(13) 1.0166(4) 0.56301(12) 0.0349(5) Uani 1 1 d . . . . .
H14 H 0.327627 1.159108 0.554621 0.042 Uiso 1 1 calc R U . . .
C15 C 0.25059(13) 0.9723(4) 0.57107(14) 0.0402(6) Uani 1 1 d . . . . .
H15 H 0.219642 1.084831 0.568176 0.048 Uiso 1 1 calc R U . . .
C16 C 0.23123(12) 0.7647(4) 0.58336(12) 0.0344(5) Uani 1 1 d . . . . .
C17 C 0.27686(13) 0.6017(4) 0.58933(12) 0.0349(5) Uani 1 1 d . . . . .
H17 H 0.263938 0.460032 0.598835 0.042 Uiso 1 1 calc R U . . .
C18 C 0.34120(12) 0.6448(4) 0.58146(12) 0.0324(5) Uani 1 1 d . . . . .
H18 H 0.372385 0.533228 0.585801 0.039 Uiso 1 1 calc R U . . .
C19 C 0.16162(14) 0.7216(5) 0.58881(15) 0.0451(7) Uani 1 1 d . . . . .
C20 C 0.08344(17) 0.4467(7) 0.6015(2) 0.0738(12) Uani 1 1 d . . . . .
H20A H 0.076710 0.298010 0.586609 0.089 Uiso 1 1 calc R U . . .
H20B H 0.053692 0.542399 0.577370 0.089 Uiso 1 1 calc R U . . .
C21 C 0.0692(2) 0.4584(10) 0.6654(3) 0.0986(17) Uani 1 1 d . . . . .
H21A H 0.097853 0.360299 0.688911 0.148 Uiso 1 1 calc R U . . .
H21B H 0.024199 0.416970 0.669438 0.148 Uiso 1 1 calc R U . . .
H21C H 0.076127 0.605549 0.679988 0.148 Uiso 1 1 calc R U . . .
C22 C 0.48370(12) 0.5562(4) 0.67090(10) 0.0289(5) Uani 1 1 d . . . . .
C23 C 0.46070(12) 0.3474(4) 0.66295(11) 0.0315(5) Uani 1 1 d . . . . .
H23 H 0.481019 0.251984 0.636986 0.038 Uiso 1 1 calc R U . . .
C24 C 0.40847(13) 0.2784(4) 0.69266(11) 0.0328(5) Uani 1 1 d . . . . .
H24 H 0.392048 0.137279 0.686062 0.039 Uiso 1 1 calc R U . . .
C25 C 0.37968(13) 0.4155(4) 0.73243(11) 0.0340(5) Uani 1 1 d . . . . .
C26 C 0.40425(14) 0.6216(4) 0.74223(11) 0.0367(6) Uani 1 1 d . . . . .
H26 H 0.385976 0.713337 0.770459 0.044 Uiso 1 1 calc R U . . .
C27 C 0.45563(13) 0.6937(4) 0.71069(11) 0.0332(5) Uani 1 1 d . . . . .
H27 H 0.471421 0.835982 0.716332 0.040 Uiso 1 1 calc R U . . .
C28 C 0.32310(15) 0.3485(5) 0.76515(13) 0.0451(7) Uani 1 1 d . . . . .
C29 C 0.2411(5) 0.0996(17) 0.7767(5) 0.062(2) Uani 0.710(15) 1 d D U P A 1
H29A H 0.210893 0.222713 0.776211 0.075 Uiso 0.710(15) 1 calc R U P A 1
H29B H 0.251862 0.056437 0.818783 0.075 Uiso 0.710(15) 1 calc R U P A 1
C30 C 0.2115(4) -0.0846(14) 0.7414(3) 0.079(3) Uani 0.710(15) 1 d D U P A 1
H30A H 0.193922 -0.032879 0.702218 0.118 Uiso 0.710(15) 1 calc R U P A 1
H30B H 0.176734 -0.147404 0.763129 0.118 Uiso 0.710(15) 1 calc R U P A 1
H30C H 0.244522 -0.193787 0.735795 0.118 Uiso 0.710(15) 1 calc R U P A 1
C29' C 0.2546(9) 0.026(3) 0.7786(10) 0.041(4) Uani 0.290(15) 1 d D U P A 2
H29C H 0.255631 0.061958 0.821779 0.049 Uiso 0.290(15) 1 calc R U P A 2
H29D H 0.262747 -0.129207 0.773716 0.049 Uiso 0.290(15) 1 calc R U P A 2
C30' C 0.1916(8) 0.096(4) 0.7453(8) 0.085(7) Uani 0.290(15) 1 d D U P A 2
H30D H 0.176243 0.228646 0.763176 0.127 Uiso 0.290(15) 1 calc R U P A 2
H30E H 0.159215 -0.017056 0.748090 0.127 Uiso 0.290(15) 1 calc R U P A 2
H30F H 0.198893 0.121998 0.703040 0.127 Uiso 0.290(15) 1 calc R U P A 2


_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
S1 C4 1.766(2) . ?
S1 C1 1.778(2) . ?
S2 C13 1.772(2) . ?
S2 C2 1.778(2) . ?
S3 C22 1.778(3) . ?
S3 C3 1.791(2) . ?
O1 C10 1.331(4) . ?
O1 C11 1.468(4) . ?
O2 C10 1.212(4) . ?
O3 C19 1.337(4) . ?
O3 C20 1.460(4) . ?
O4 C19 1.201(4) . ?
O5 C28 1.328(4) . ?
O5 C29' 1.47(2) . ?
O5 C29 1.483(11) . ?
O6 C28 1.197(4) . ?
C1 C2 1.409(3) . ?
C1 C3 1.409(3) 3_666 ?
C2 C3 1.403(3) . ?
C4 C5 1.393(4) . ?
C4 C9 1.393(3) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C10 1.491(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.489(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.389(3) . ?
C13 C14 1.391(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C19 1.484(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.482(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.392(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 C28 1.487(4) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.498(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29' C30' 1.524(16) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?

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
C4 S1 C1 104.59(11) . . ?
C13 S2 C2 103.01(11) . . ?
C22 S3 C3 98.46(10) . . ?
C10 O1 C11 116.3(2) . . ?
C19 O3 C20 117.3(3) . . ?
C28 O5 C29' 125.5(9) . . ?
C28 O5 C29 111.9(4) . . ?
C2 C1 C3 119.6(2) . 3_666 ?
C2 C1 S1 119.53(18) . . ?
C3 C1 S1 120.43(17) 3_666 . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 S2 118.90(17) . . ?
C1 C2 S2 120.93(18) . . ?
C2 C3 C1 120.4(2) . 3_666 ?
C2 C3 S3 120.01(17) . . ?
C1 C3 S3 119.59(17) 3_666 . ?
C5 C4 C9 119.7(2) . . ?
C5 C4 S1 114.68(19) . . ?
C9 C4 S1 125.59(19) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 C10 118.8(2) . . ?
C8 C7 C10 121.7(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
O2 C10 O1 124.0(3) . . ?
O2 C10 C7 123.6(3) . . ?
O1 C10 C7 112.4(2) . . ?
O1 C11 C12 110.1(4) . . ?
O1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 S2 121.68(19) . . ?
C14 C13 S2 118.15(19) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 C19 118.9(2) . . ?
C17 C16 C19 121.5(3) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
O4 C19 O3 123.9(3) . . ?
O4 C19 C16 124.6(3) . . ?
O3 C19 C16 111.6(2) . . ?
O3 C20 C21 110.0(4) . . ?
O3 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
O3 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.0(2) . . ?
C27 C22 S3 119.03(19) . . ?
C23 C22 S3 120.94(19) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C28 118.3(2) . . ?
C24 C25 C28 122.1(3) . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.7(2) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O6 C28 O5 124.0(3) . . ?
O6 C28 C25 123.8(3) . . ?
O5 C28 C25 112.2(3) . . ?
O5 C29 C30 106.0(7) . . ?
O5 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O5 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C29' C30' 99.7(13) . . ?
O5 C29' H29C 111.8 . . ?
C30' C29' H29C 111.8 . . ?
O5 C29' H29D 111.8 . . ?
C30' C29' H29D 111.8 . . ?
H29C C29' H29D 109.6 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?

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
C4 S1 C1 C2 -103.22(19) . . . . ?
C4 S1 C1 C3 84.5(2) . . . 3_666 ?
C3 C1 C2 C3 0.4(4) 3_666 . . . ?
S1 C1 C2 C3 -171.94(16) . . . . ?
C3 C1 C2 S2 175.86(17) 3_666 . . . ?
S1 C1 C2 S2 3.5(3) . . . . ?
C13 S2 C2 C3 -117.60(18) . . . . ?
C13 S2 C2 C1 66.9(2) . . . . ?
C1 C2 C3 C1 -0.4(4) . . . 3_666 ?
S2 C2 C3 C1 -175.96(17) . . . 3_666 ?
C1 C2 C3 S3 179.86(17) . . . . ?
S2 C2 C3 S3 4.3(3) . . . . ?
C22 S3 C3 C2 74.8(2) . . . . ?
C22 S3 C3 C1 -104.95(19) . . . 3_666 ?
C1 S1 C4 C5 160.65(19) . . . . ?
C1 S1 C4 C9 -19.3(2) . . . . ?
C9 C4 C5 C6 1.8(4) . . . . ?
S1 C4 C5 C6 -178.1(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C10 179.4(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C10 C7 C8 C9 -179.2(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C5 C4 C9 C8 -1.6(4) . . . . ?
S1 C4 C9 C8 178.4(2) . . . . ?
C11 O1 C10 O2 4.3(6) . . . . ?
C11 O1 C10 C7 -174.6(3) . . . . ?
C6 C7 C10 O2 -5.0(5) . . . . ?
C8 C7 C10 O2 175.3(3) . . . . ?
C6 C7 C10 O1 173.8(3) . . . . ?
C8 C7 C10 O1 -5.9(4) . . . . ?
C10 O1 C11 C12 82.5(4) . . . . ?
C2 S2 C13 C18 34.6(2) . . . . ?
C2 S2 C13 C14 -149.1(2) . . . . ?
C18 C13 C14 C15 -2.2(4) . . . . ?
S2 C13 C14 C15 -178.5(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 1.9(4) . . . . ?
C14 C15 C16 C19 -177.1(3) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C19 C16 C17 C18 177.2(3) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C14 C13 C18 C17 2.3(4) . . . . ?
S2 C13 C18 C17 178.6(2) . . . . ?
C20 O3 C19 O4 -1.6(6) . . . . ?
C20 O3 C19 C16 179.0(3) . . . . ?
C15 C16 C19 O4 -5.6(5) . . . . ?
C17 C16 C19 O4 175.4(3) . . . . ?
C15 C16 C19 O3 173.7(3) . . . . ?
C17 C16 C19 O3 -5.2(4) . . . . ?
C19 O3 C20 C21 -85.8(5) . . . . ?
C3 S3 C22 C27 -131.6(2) . . . . ?
C3 S3 C22 C23 49.4(2) . . . . ?
C27 C22 C23 C24 2.5(4) . . . . ?
S3 C22 C23 C24 -178.59(19) . . . . ?
C22 C23 C24 C25 -2.1(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C28 179.6(3) . . . . ?
C24 C25 C26 C27 2.6(4) . . . . ?
C28 C25 C26 C27 -177.5(2) . . . . ?
C23 C22 C27 C26 -0.3(4) . . . . ?
S3 C22 C27 C26 -179.3(2) . . . . ?
C25 C26 C27 C22 -2.2(4) . . . . ?
C29' O5 C28 O6 -13.0(9) . . . . ?
C29 O5 C28 O6 5.2(7) . . . . ?
C29' O5 C28 C25 166.1(8) . . . . ?
C29 O5 C28 C25 -175.7(5) . . . . ?
C26 C25 C28 O6 -7.5(5) . . . . ?
C24 C25 C28 O6 172.4(3) . . . . ?
C26 C25 C28 O5 173.4(3) . . . . ?
C24 C25 C28 O5 -6.7(4) . . . . ?
C28 O5 C29 C30 165.4(7) . . . . ?
C28 O5 C29' C30' 95.0(16) . . . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210702b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bxq
_database_code_depnum_ccdc_archive 'CCDC 2177003'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 F2 O8 S4'
_chemical_formula_weight         834.95

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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.6192(5)
_cell_length_b                   8.2941(8)
_cell_length_c                   21.138(2)
_cell_angle_alpha                79.178(4)
_cell_angle_beta                 84.757(4)
_cell_angle_gamma                89.326(4)
_cell_volume                     963.57(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      57.04

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26156
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.720
_diffrn_reflns_theta_max         56.498
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3878
_reflns_number_gt                3187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3878
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.64395(11) 0.69565(7) 0.51843(3) 0.02967(17) Uani 1 1 d . . . . .
S2 S 0.89018(11) 1.27683(7) 0.58361(3) 0.03012(17) Uani 1 1 d . . . . .
F1 F 0.5998(2) 0.98866(16) 0.58201(7) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.1454(3) 0.3840(2) 0.81237(9) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.4840(4) 0.4690(3) 0.84521(9) 0.0443(5) Uani 1 1 d . . . . .
O3 O 0.6771(4) 0.8389(2) 0.88288(9) 0.0434(5) Uani 1 1 d . . . . .
O4 O 1.0225(4) 0.7211(3) 0.85552(11) 0.0557(6) Uani 1 1 d . . . . .
C1 C 0.8441(4) 0.8622(3) 0.50978(11) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.8018(4) 0.9922(3) 0.54215(11) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.9528(4) 1.1273(3) 0.53508(11) 0.0256(5) Uani 1 1 d . . . . .
C4 C 0.5683(4) 0.6402(3) 0.60275(11) 0.0258(5) Uani 1 1 d . . . . .
C5 C 0.7178(4) 0.6597(3) 0.64994(12) 0.0301(5) Uani 1 1 d . . . . .
H5 H 0.868323 0.712842 0.637733 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6469(4) 0.6019(3) 0.71435(12) 0.0307(5) Uani 1 1 d . . . . .
H6 H 0.748789 0.616174 0.746371 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4266(4) 0.5224(3) 0.73295(12) 0.0288(5) Uani 1 1 d . . . . .
C8 C 0.2797(4) 0.5018(3) 0.68567(12) 0.0301(5) Uani 1 1 d . . . . .
H8 H 0.130332 0.447087 0.697887 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3485(4) 0.5602(3) 0.62090(12) 0.0291(5) Uani 1 1 d . . . . .
H9 H 0.246517 0.545931 0.588904 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3601(5) 0.4582(3) 0.80274(13) 0.0338(6) Uani 1 1 d . . . . .
C11 C 0.0545(6) 0.3220(4) 0.87867(14) 0.0495(8) Uani 1 1 d . . . . .
H11A H -0.122292 0.318284 0.881838 0.059 Uiso 1 1 calc R U . . .
H11B H 0.102806 0.396887 0.906632 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1487(7) 0.1535(4) 0.90168(15) 0.0545(8) Uani 1 1 d . . . . .
H12A H 0.115268 0.082255 0.871408 0.082 Uiso 1 1 calc R U . . .
H12B H 0.070725 0.108430 0.944655 0.082 Uiso 1 1 calc R U . . .
H12C H 0.321617 0.159592 0.904028 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8894(4) 1.1462(3) 0.66045(12) 0.0283(5) Uani 1 1 d . . . . .
C14 C 1.0783(5) 1.0407(3) 0.67586(13) 0.0361(6) Uani 1 1 d . . . . .
H14 H 1.213702 1.040135 0.645480 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0695(5) 0.9369(3) 0.73511(13) 0.0377(6) Uani 1 1 d . . . . .
H15 H 1.196857 0.862773 0.744942 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8750(5) 0.9399(3) 0.78074(12) 0.0338(6) Uani 1 1 d . . . . .
C17 C 0.6891(5) 1.0488(3) 0.76572(13) 0.0369(6) Uani 1 1 d . . . . .
H17 H 0.556948 1.052766 0.796806 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6954(5) 1.1508(3) 0.70604(12) 0.0330(6) Uani 1 1 d . . . . .
H18 H 0.567372 1.224261 0.696009 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8705(5) 0.8214(3) 0.84259(13) 0.0391(6) Uani 1 1 d . . . . .
C20 C 0.6524(6) 0.7200(4) 0.94272(14) 0.0505(8) Uani 1 1 d . . . . .
H20A H 0.784862 0.732655 0.969267 0.061 Uiso 1 1 calc R U . . .
H20B H 0.657011 0.607227 0.933523 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4191(7) 0.7496(5) 0.97791(16) 0.0618(9) Uani 1 1 d . . . . .
H21A H 0.412222 0.863756 0.984152 0.093 Uiso 1 1 calc R U . . .
H21B H 0.402602 0.675775 1.020114 0.093 Uiso 1 1 calc R U . . .
H21C H 0.288772 0.728769 0.952643 0.093 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
S1 C1 1.764(2) . ?
S1 C4 1.768(2) . ?
S2 C3 1.765(2) . ?
S2 C13 1.775(3) . ?
F1 C2 1.347(2) . ?
O1 C10 1.342(3) . ?
O1 C11 1.447(3) . ?
O2 C10 1.202(3) . ?
O3 C19 1.342(3) . ?
O3 C20 1.447(3) . ?
O4 C19 1.199(3) . ?
C1 C2 1.389(3) . ?
C1 C3 1.408(3) 2_776 ?
C2 C3 1.391(3) . ?
C4 C5 1.394(3) . ?
C4 C9 1.396(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C10 1.486(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.498(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(4) . ?
C13 C18 1.393(3) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 C19 1.479(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.489(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C1 S1 C4 104.58(11) . . ?
C3 S2 C13 98.15(11) . . ?
C10 O1 C11 117.1(2) . . ?
C19 O3 C20 115.5(2) . . ?
C2 C1 C3 117.4(2) . 2_776 ?
C2 C1 S1 122.67(17) . . ?
C3 C1 S1 119.75(17) 2_776 . ?
F1 C2 C1 117.97(19) . . ?
F1 C2 C3 117.96(19) . . ?
C1 C2 C3 124.1(2) . . ?
C2 C3 C1 118.5(2) . 2_776 ?
C2 C3 S2 119.56(17) . . ?
C1 C3 S2 121.97(17) 2_776 . ?
C5 C4 C9 119.8(2) . . ?
C5 C4 S1 124.78(17) . . ?
C9 C4 S1 115.25(18) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 C10 122.0(2) . . ?
C6 C7 C10 118.8(2) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
O2 C10 O1 124.1(2) . . ?
O2 C10 C7 124.4(2) . . ?
O1 C10 C7 111.4(2) . . ?
O1 C11 C12 110.7(2) . . ?
O1 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.7(2) . . ?
C14 C13 S2 121.35(18) . . ?
C18 C13 S2 118.9(2) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 C19 122.6(2) . . ?
C15 C16 C19 118.1(2) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O4 C19 O3 123.6(3) . . ?
O4 C19 C16 124.0(3) . . ?
O3 C19 C16 112.4(2) . . ?
O3 C20 C21 107.7(3) . . ?
O3 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
O3 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
C4 S1 C1 C2 -46.0(2) . . . . ?
C4 S1 C1 C3 138.92(19) . . . 2_776 ?
C3 C1 C2 F1 175.7(2) 2_776 . . . ?
S1 C1 C2 F1 0.5(3) . . . . ?
C3 C1 C2 C3 -3.1(4) 2_776 . . . ?
S1 C1 C2 C3 -178.26(19) . . . . ?
F1 C2 C3 C1 -175.7(2) . . . 2_776 ?
C1 C2 C3 C1 3.1(4) . . . 2_776 ?
F1 C2 C3 S2 6.0(3) . . . . ?
C1 C2 C3 S2 -175.22(19) . . . . ?
C13 S2 C3 C2 57.4(2) . . . . ?
C13 S2 C3 C1 -120.9(2) . . . 2_776 ?
C1 S1 C4 C5 -29.8(2) . . . . ?
C1 S1 C4 C9 155.24(18) . . . . ?
C9 C4 C5 C6 -0.8(4) . . . . ?
S1 C4 C5 C6 -175.57(18) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C10 178.4(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C10 C7 C8 C9 -178.7(2) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C5 C4 C9 C8 0.4(4) . . . . ?
S1 C4 C9 C8 175.69(18) . . . . ?
C11 O1 C10 O2 3.6(4) . . . . ?
C11 O1 C10 C7 -177.4(2) . . . . ?
C8 C7 C10 O2 177.9(2) . . . . ?
C6 C7 C10 O2 -0.3(4) . . . . ?
C8 C7 C10 O1 -1.1(3) . . . . ?
C6 C7 C10 O1 -179.3(2) . . . . ?
C10 O1 C11 C12 -85.2(3) . . . . ?
C3 S2 C13 C14 51.5(2) . . . . ?
C3 S2 C13 C18 -128.8(2) . . . . ?
C18 C13 C14 C15 2.4(4) . . . . ?
S2 C13 C14 C15 -177.9(2) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C19 177.7(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C19 C16 C17 C18 -176.5(2) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
S2 C13 C18 C17 179.1(2) . . . . ?
C20 O3 C19 O4 -4.1(4) . . . . ?
C20 O3 C19 C16 176.1(2) . . . . ?
C17 C16 C19 O4 176.3(3) . . . . ?
C15 C16 C19 O4 -1.2(4) . . . . ?
C17 C16 C19 O3 -3.9(4) . . . . ?
C15 C16 C19 O3 178.7(2) . . . . ?
C19 O3 C20 C21 -175.0(3) . . . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210901d_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bvn
_database_code_depnum_ccdc_archive 'CCDC 2177001'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 S6'
_chemical_formula_weight         811.17

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.4505(5)
_cell_length_b                   14.9780(6)
_cell_length_c                   21.6769(8)
_cell_angle_alpha                92.868(2)
_cell_angle_beta                 98.0810(10)
_cell_angle_gamma                91.7530(10)
_cell_volume                     3994.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9683
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      57.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.256
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69258
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_max         56.499
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16083
_reflns_number_gt                13769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+2.7332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16083
_refine_ls_number_parameters     985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_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
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_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_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) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.063

