# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_205_auto
_database_code_depnum_ccdc_archive 'CCDC 2096630'
loop_
_audit_author_name
_audit_author_address
'Sonam Soni'
;Banaras Hindu University
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-11
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C21 H16 F3 N O S2'
_chemical_formula_sum            'C21 H16 F3 N O S2'
_chemical_formula_weight         419.495
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           ' R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x+1/3,y+2/3,z+2/3
5 -y+1/3,x-y+2/3,z+2/3
6 -x+y+1/3,-x+2/3,z+2/3
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3

_symmetry_Int_Tables_number      146
_cell_length_a                   29.2329(6)
_cell_length_b                   29.2329(6)
_cell_length_c                   6.01889(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4454.43(15)
_cell_measurement_temperature    298(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    3765
_cell_measurement_theta_max      68.0950
_cell_measurement_theta_min      3.0190
_exptl_crystal_description       Cubic
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1956.403
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.9872
_diffrn_reflns_Laue_measured_fraction_max 0.9817
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4224
_diffrn_reflns_point_group_measured_fraction_full 0.5632
_diffrn_reflns_point_group_measured_fraction_max 0.5597
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.06
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9872
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω 97.00 142.00 0.50 0.78 -- 96.35 130.00 69.00 90
 2 ω 94.00 159.00 0.50 0.78 -- 96.35 33.00 -90.00 130
 3 ω 88.00 114.00 0.50 0.78 -- 96.35 136.00-136.00 52
 4 ω 100.00 143.00 0.50 0.78 -- 96.35 133.00-153.00 86
 5 ω 131.00 156.00 0.50 0.78 -- 96.35 136.00-136.00 50
 6 ω -42.00 -17.00 0.50 0.78 -- -82.50 42.00-120.00 50
 7 ω -31.00 -5.00 0.50 0.78 -- -82.50 5.00 3.00 52
 8 ω 8.00 34.00 0.50 0.20 -- -40.58 12.00 30.00 52
 9 ω -23.00 4.00 0.50 0.20 -- -40.58 12.00 30.00 54
 10 ω -23.00 9.00 0.50 0.20 -- 40.58 -12.00-150.00 64
 11 ω 92.00 118.00 0.50 0.78 -- 96.35-134.00 -22.00 52
 12 ω 10.00 55.00 0.50 0.20 -- 40.58 -50.00 120.00 90
 13 ω -19.00 6.00 0.50 0.20 -- 40.58 -50.00 120.00 50
 14 ω 46.00 87.00 0.50 0.78 -- 96.35-145.00 90.00 82
 15 ω 94.00 127.00 0.50 0.78 -- 96.35-145.00 90.00 66
 16 ω 57.00 82.00 0.50 0.20 -- 40.58-130.00 -2.00 50
 17 ω 42.00 71.00 0.50 0.78 -- 96.35-134.00 -22.00 58
 18 ω 47.00 82.00 0.50 0.78 -- 96.35 -68.00 30.00 70
 19 ω 31.00 64.00 0.50 0.78 -- 96.35 -59.00 -30.00 66
 20 ω 30.00 55.00 0.50 0.78 -- 96.35 -50.00-150.00 50
 21 ω -137.00-111.00 0.50 0.78 -- -82.50-145.00 -93.00 52
 22 ω -104.00 -72.00 0.50 0.20 -- -40.58-142.00-155.00 64
 23 ω -152.00-124.00 0.50 0.78 -- -82.50 -87.00 150.00 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371022000
_diffrn_orient_matrix_UB_12      0.0603281000
_diffrn_orient_matrix_UB_13      0.0011378000
_diffrn_orient_matrix_UB_21      0.0481032000
_diffrn_orient_matrix_UB_22      -0.0080047000
_diffrn_orient_matrix_UB_23      -0.0181779000
_diffrn_orient_matrix_UB_31      -0.0032482000
_diffrn_orient_matrix_UB_32      0.0008447000
_diffrn_orient_matrix_UB_33      -0.2552920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.128
_reflns_limit_h_max              29
_reflns_limit_h_min              -29
_reflns_limit_k_max              30
_reflns_limit_k_min              -29
_reflns_limit_l_max              3
_reflns_limit_l_min              -7
_reflns_number_gt                1984
_reflns_number_total             2033
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.2931
_refine_diff_density_min         -0.1350
_refine_diff_density_rms         0.0329
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_d_res_high            0.8311
_refine_ls_d_res_low             14.6165
_refine_ls_goodness_of_fit_ref   1.0765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.0765
_refine_ls_shift/su_max          0.0084
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1018P)²+0.8039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1271
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C15(H15), C17(H17), C19(H19), C6(H6), C3(H3), C5(H5),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S -0.47081(4) -0.38055(4) -0.2534(2) 0.0563(3) Uani 1.000000 .
O1 O -0.50476(14) -0.50357(14) -0.8980(5) 0.0594(8) Uani 1.000000 .
C8 C -0.48992(14) -0.49604(14) -0.7050(6) 0.0422(8) Uani 1.000000 .
C13 C -0.55406(13) -0.46608(14) -0.6040(6) 0.0407(7) Uani 1.000000 .
H13 H -0.55819(13) -0.46659(14) -0.7657(6) 0.0489(9) Uiso 1.000000 R
C1 C -0.46570(14) -0.52698(14) -0.6140(7) 0.0422(8) Uani 1.000000 .
C12 C -0.55923(15) -0.41906(15) -0.5175(7) 0.0455(8) Uani 1.000000 .
H12 H -0.59669(15) -0.42940(15) -0.5224(7) 0.0546(9) Uiso 1.000000 R
C9 C -0.50041(14) -0.46094(14) -0.5614(6) 0.0391(7) Uani 1.000000 .
C11 C -0.54051(17) -0.40483(17) -0.2784(7) 0.0508(9) Uani 1.000000 .
H11a H -0.55963(17) -0.43582(17) -0.1853(7) 0.0609(11) Uiso 1.000000 R
H11b H -0.54826(17) -0.37805(17) -0.2261(7) 0.0609(11) Uiso 1.000000 R
C10 C -0.46352(14) -0.42424(15) -0.4263(6) 0.0430(8) Uani 1.000000 .
C14 C -0.59978(14) -0.51804(14) -0.5179(6) 0.0393(7) Uani 1.000000 .
C21 C -0.53016(18) -0.37299(16) -0.6666(7) 0.0521(9) Uani 1.000000 .
C7 C -0.4156(2) -0.6347(2) -0.4055(11) 0.0728(13) Uani 1.000000 .
C2 C -0.47654(15) -0.54713(16) -0.3997(7) 0.0472(8) Uani 1.000000 .
H2 H -0.49478(15) -0.53733(16) -0.3020(7) 0.0567(10) Uiso 1.000000 R
N1 N -0.5087(2) -0.33888(17) -0.7840(8) 0.0737(12) Uani 1.000000 .
S2 S -0.39745(3) -0.41008(4) -0.4448(2) 0.0531(3) Uani 1.000000 .
C16 C -0.68767(17) -0.59165(17) -0.5713(9) 0.0584(11) Uani 1.000000 .
H16 H -0.71802(17) -0.60905(17) -0.6577(9) 0.0701(13) Uiso 1.000000 R
C15 C -0.64500(14) -0.54540(15) -0.6472(7) 0.0479(9) Uani 1.000000 .
H15 H -0.64650(14) -0.53239(15) -0.7864(7) 0.0575(10) Uiso 1.000000 R
C17 C -0.68546(17) -0.61214(17) -0.3676(10) 0.0609(11) Uani 1.000000 .
H17 H -0.71410(17) -0.64357(17) -0.3181(10) 0.0730(13) Uiso 1.000000 R
C19 C -0.59806(16) -0.53937(17) -0.3105(7) 0.0481(9) Uani 1.000000 .
H19 H -0.56808(16) -0.52210(17) -0.2219(7) 0.0577(10) Uiso 1.000000 R
C6 C -0.43744(18) -0.54074(18) -0.7574(7) 0.0526(9) Uani 1.000000 .
H6 H -0.42977(18) -0.52691(18) -0.9005(7) 0.0632(11) Uiso 1.000000 R
C3 C -0.46004(18) -0.58203(17) -0.3315(7) 0.0531(9) Uani 1.000000 .
H3 H -0.46772(18) -0.59599(17) -0.1886(7) 0.0637(11) Uiso 1.000000 R
C5 C -0.42064(19) -0.57503(19) -0.6878(9) 0.0608(11) Uani 1.000000 .
H5 H -0.40149(19) -0.58400(19) -0.7840(9) 0.0730(13) Uiso 1.000000 R
C20 C -0.3806(2) -0.4144(2) -0.1591(10) 0.0685(13) Uani 1.000000 .
C4 C -0.43219(17) -0.59604(16) -0.4758(8) 0.0539(10) Uani 1.000000 .
C18 C -0.64125(17) -0.58633(19) -0.2384(8) 0.0564(10) Uani 1.000000 .
H18 H -0.64006(17) -0.60030(19) -0.1011(8) 0.0677(12) Uiso 1.000000 R
F2 F -0.4239(4) -0.6471(4) -0.1977(12) 0.214(5) Uani 1.000000 .
F1 F -0.3658(2) -0.6166(2) -0.4218(15) 0.161(3) Uani 1.000000 .
F3 F -0.4362(3) -0.6760(2) -0.5166(16) 0.220(5) Uani 1.000000 .
H20a H -0.3520(13) -0.4217(19) -0.1556(10) 0.1028(19) Uiso 1.000000 GR
H20b H -0.3701(18) -0.3816(7) -0.085(2) 0.1028(19) Uiso 1.000000 GR
H20c H -0.4108(6) -0.4423(12) -0.085(2) 0.1028(19) Uiso 1.000000 GR


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 C11 1.798(4) . ?
S1 C10 1.741(4) . ?
O1 C8 1.221(5) . ?
C8 C1 1.503(5) . ?
C8 C9 1.486(5) . ?
C13 H13 0.9800 . ?
C13 C12 1.546(5) . ?
C13 C9 1.521(5) . ?
C13 C14 1.527(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.386(6) . ?
C12 H12 0.9800 . ?
C12 C11 1.522(6) . ?
C12 C21 1.482(6) . ?
C9 C10 1.348(5) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C10 S2 1.765(4) . ?
C14 C15 1.391(5) . ?
C14 C19 1.408(5) . ?
C21 N1 1.123(6) . ?
C7 C4 1.497(7) . ?
C7 F2 1.291(9) . ?
C7 F1 1.278(8) . ?
C7 F3 1.242(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
S2 C20 1.811(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(6) . ?
C16 C17 1.380(8) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.367(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(7) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C18 H18 0.9300 . ?

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
C10 S1 C11 101.00(18) . . ?
C1 C8 O1 118.0(3) . . ?
C9 C8 O1 120.0(4) . . ?
C9 C8 C1 121.7(3) . . ?
C12 C13 H13 106.4(2) . . ?
C9 C13 H13 106.38(19) . . ?
C9 C13 C12 114.2(3) . . ?
C14 C13 H13 106.38(19) . . ?
C14 C13 C12 110.1(3) . . ?
C14 C13 C9 112.8(3) . . ?
C2 C1 C8 121.2(3) . . ?
C6 C1 C8 118.4(4) . . ?
C6 C1 C2 119.9(4) . . ?
H12 C12 C13 107.85(19) . . ?
C11 C12 C13 112.3(3) . . ?
C11 C12 H12 107.8(2) . . ?
C21 C12 C13 109.7(3) . . ?
C21 C12 H12 107.8(2) . . ?
C21 C12 C11 111.1(3) . . ?
C13 C9 C8 113.1(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 C13 123.7(3) . . ?
C12 C11 S1 111.6(3) . . ?
H11a C11 S1 109.29(15) . . ?
H11a C11 C12 109.3(2) . . ?
H11b C11 S1 109.29(13) . . ?
H11b C11 C12 109.3(2) . . ?
H11b C11 H11a 108.0 . . ?
C9 C10 S1 127.0(3) . . ?
S2 C10 S1 112.8(2) . . ?
S2 C10 C9 119.6(3) . . ?
C15 C14 C13 119.3(3) . . ?
C19 C14 C13 122.3(3) . . ?
C19 C14 C15 118.4(3) . . ?
N1 C21 C12 178.3(5) . . ?
F2 C7 C4 113.6(5) . . ?
F1 C7 C4 113.4(5) . . ?
F1 C7 F2 101.9(7) . . ?
F3 C7 C4 113.5(5) . . ?
F3 C7 F2 108.4(8) . . ?
F3 C7 F1 105.1(7) . . ?
H2 C2 C1 120.1(2) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1(2) . . ?
C20 S2 C10 103.1(2) . . ?
C15 C16 H16 119.9(3) . . ?
C17 C16 H16 119.9(3) . . ?
C17 C16 C15 120.2(4) . . ?
C16 C15 C14 120.8(4) . . ?
H15 C15 C14 119.6(2) . . ?
H15 C15 C16 119.6(3) . . ?
H17 C17 C16 119.9(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9(3) . . ?
H19 C19 C14 120.1(2) . . ?
C18 C19 C14 119.9(4) . . ?
C18 C19 H19 120.1(3) . . ?
H6 C6 C1 120.0(3) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.0(3) . . ?
H3 C3 C2 119.9(2) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9(3) . . ?
H5 C5 C6 119.8(3) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8(3) . . ?
H20a C20 S2 109.5 . . ?
H20b C20 S2 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 S2 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C3 C4 C7 120.4(5) . . ?
C5 C4 C7 119.8(5) . . ?
C5 C4 C3 119.8(4) . . ?
C19 C18 C17 120.6(4) . . ?
H18 C18 C17 119.7(3) . . ?
H18 C18 C19 119.7(3) . . ?

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
S1 C11 C12 C13 65.5(3) . . . . ?
S1 C11 C12 C21 -57.8(3) . . . . ?
S1 C10 C9 C8 179.3(3) . . . . ?
S1 C10 C9 C13 7.1(4) . . . . ?
O1 C8 C1 C2 -140.1(4) . . . . ?
O1 C8 C1 C6 31.9(4) . . . . ?
O1 C8 C9 C13 37.6(4) . . . . ?
O1 C8 C9 C10 -135.3(4) . . . . ?
C8 C1 C2 C3 170.5(4) . . . . ?
C8 C1 C6 C5 -171.4(4) . . . . ?
C8 C9 C13 C12 -161.2(3) . . . . ?
C8 C9 C13 C14 72.0(3) . . . . ?
C8 C9 C10 S2 9.1(4) . . . . ?
C13 C9 C10 S2 -163.1(3) . . . . ?
C13 C14 C15 C16 -178.0(4) . . . . ?
C13 C14 C19 C18 178.7(4) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C6 C5 C4 0.4(5) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C14 C19 C18 C17 0.2(5) . . . . ?
C7 C4 C3 C2 -178.4(4) . . . . ?
C7 C4 C5 C6 177.7(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C6 C5 C4 C3 -1.0(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.504
_oxdiff_exptl_absorpt_empirical_full_min 0.390
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_331_auto
_database_code_depnum_ccdc_archive 'CCDC 2099427'
loop_
_audit_author_name
_audit_author_address
'Sonam Soni'
;Banaras Hindu University
India
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         '3(C23 H23 N O4 S2), C22.537 H23 N O4 S2'
_chemical_formula_sum            'C91.537 H92 N4 O16 S8'
_chemical_formula_weight         1766.302
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.9969(2)
_cell_length_b                   15.45226(17)
_cell_length_c                   19.0015(2)
_cell_angle_alpha                88.0358(9)
_cell_angle_beta                 84.5699(10)
_cell_angle_gamma                88.8661(10)
_cell_volume                     4380.40(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.0140
_cell_measurement_theta_min      2.3950
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1866.765
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.9956
_diffrn_reflns_Laue_measured_fraction_max 0.9906
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46312
_diffrn_reflns_point_group_measured_fraction_full 0.9956
_diffrn_reflns_point_group_measured_fraction_max 0.9906
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.06
_diffrn_reflns_theta_min         2.86
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_ambient_temperature      300(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  68.00   0.50    0.20    --   40.58 -77.00 -60.00  112
  2  ω    -26.00  -1.00   0.50    0.20    --   40.58 -77.00 -60.00   50
  3  ω     27.00 101.00   0.50    0.20    --   40.58  50.00  60.00  148
  4  ω     75.00 101.00   0.50    0.20    --   40.58  44.00 108.00   52
  5  ω     33.00  67.00   0.50    0.20    --   40.58  44.00 108.00   68
  6  ω     11.00  39.00   0.50    0.20    --   40.58 -38.00  90.00   56
  7  ω    -25.00   3.00   0.50    0.20    --   40.58 -38.00  90.00   56
  8  ω    -19.00  24.00   0.50    0.20    --   40.58 -38.00  60.00   86
  9  ω     18.00  63.00   0.50    0.20    --   40.58 -64.00-150.00   90
 10  ω    -25.00   0.00   0.50    0.20    --   40.58 -64.00-150.00   50
 11  ω    -21.00  31.00   0.50    0.20    --   40.58 -25.00-150.00  104
 12  ω      4.00  30.00   0.50    0.20    --   40.58 -44.00 -42.00   52
 13  ω     58.00 102.00   0.50    0.66    --   96.35 -77.00  90.00   88
 14  ω     30.00  68.00   0.50    0.66    --   96.35 -59.00 150.00   76
 15  ω     46.00  74.00   0.50    0.66    --   96.35 -68.00 120.00   56
 16  ω     30.00  61.00   0.50    0.66    --   96.35 -59.00  60.00   62
 17  ω     29.00  82.00   0.50    0.66    --   96.35 -68.00  30.00  106
 18  ω     31.00  57.00   0.50    0.66    --   96.35 -50.00  90.00   52
 19  ω     32.00  68.00   0.50    0.66    --   96.35 -59.00 -30.00   72
 20  ω     30.00  55.00   0.50    0.66    --   96.35 -50.00 -60.00   50
 21  ω     30.00  55.00   0.50    0.66    --   96.35 -50.00-120.00   50
 22  ω     31.00  57.00   0.50    0.66    --   96.35 -50.00-180.00   52
 23  ω     30.00  55.00   0.50    0.66    --   96.35 -50.00 120.00   50
 24  ω     69.00 108.00   0.50    0.66    --   96.35-117.00  90.00   78
 25  ω     60.00 110.00   0.50    0.66    --   96.35-117.00 150.00  100
 26  ω     43.00 108.00   0.50    0.66    --   96.35-117.00  60.00  130
 27  ω     22.00  82.00   0.50    0.66    --   96.35 -96.00 -30.00  120
 28  ω     36.00 110.00   0.50    0.66    --   96.35-117.00 -30.00  148
 29  ω     56.00  83.00   0.50    0.66    --   96.35 -96.00 -90.00   54
 30  ω     52.00 110.00   0.50    0.66    --   96.35-117.00 -90.00  116
 31  ω     57.00 106.00   0.50    0.66    --   96.35-117.00-120.00   98
 32  ω     27.00  53.00   0.50    0.66    --   96.35 -96.00 -90.00   52
 33  ω     18.00  77.00   0.50    0.20    --   40.58-104.00 -60.00  118
 34  ω     40.00  65.00   0.50    0.66    --   96.35 -87.00   0.00   50
 35  ω     31.00  90.00   0.50    0.66    --   96.35 -87.00 -30.00  118
 36  ω    102.00 127.00   0.50    0.66    --   96.35 -87.00   0.00   50
 37  ω     81.00 142.00   0.50    0.66    --   96.35  25.00-180.00  122
 38  ω     73.00 162.00   0.50    0.66    --   96.35  68.00  30.00  178
 39  ω     89.00 164.00   0.50    0.66    --   96.35  59.00  60.00  150
 40  ω     78.00 156.00   0.50    0.66    --   96.35  50.00  90.00  156
 41  ω    129.00 164.00   0.50    0.66    --   96.35  44.00 108.00   70
 42  ω     92.00 124.00   0.50    0.66    --   96.35  44.00 108.00   64
 43  ω     76.00 115.00   0.50    0.66    --   96.35  59.00 120.00   78
 44  ω    128.00 164.00   0.50    0.66    --   96.35  59.00 120.00   72
 45  ω     84.00 134.00   0.50    0.66    --   96.35  33.00  30.00  100
 46  ω    126.00 152.00   0.50    0.66    --   96.35  96.00 120.00   52
 47  ω    120.00 157.00   0.50    0.66    --   96.35 117.00  30.00   74
 48  ω    137.00 164.00   0.50    0.66    --   96.35 145.00 -60.00   54
 49  ω     85.00 122.00   0.50    0.66    --   96.35 145.00 -60.00   74
 50  ω    102.00 130.00   0.50    0.66    --   96.35 117.00 -60.00   56
 51  ω    101.00 136.00   0.50    0.66    --   96.35 117.00 -30.00   70
 52  ω    111.00 154.00   0.50    0.66    --   96.35  96.00   0.00   86
 53  ω    -89.00 -19.00   0.50    0.20    --  -40.58 138.00  60.00  140
 54  ω    -63.00 -37.00   0.50    0.66    --  -82.50 117.00  30.00   52
 55  ω    -53.00 -20.00   0.50    0.20    --  -40.58 138.00 -60.00   66
 56  ω    -96.00 -62.00   0.50    0.20    --  -40.58 138.00 -60.00   68
 57  ω    -79.00 -15.00   0.50    0.66    --  -82.50  77.00 -90.00  128
 58  ω    -63.00 -37.00   0.50    0.66    --  -82.50  59.00-180.00   52
 59  ω    -47.00 -22.00   0.50    0.66    --  -82.50  42.00-150.00   50
 60  ω    -42.00 -15.00   0.50    0.66    --  -82.50  42.00-120.00   54
 61  ω    -44.00 -16.00   0.50    0.66    --  -82.50  42.00   0.00   56
 62  ω    -50.00 -15.00   0.50    0.66    --  -82.50  44.00 108.00   70
 63  ω    -35.00   0.00   0.50    0.20    --  -40.58  44.00 108.00   70
 64  ω    -27.00  30.00   0.50    0.20    --  -40.58  25.00 -60.00  114
 65  ω    -29.00  12.00   0.50    0.20    --  -40.58  25.00 -90.00   82
 66  ω    -24.00  28.00   0.50    0.20    --  -40.58  12.00-120.00  104
 67  ω    -22.00  34.00   0.50    0.20    --  -40.58  12.00-150.00  112
 68  ω   -100.00 -57.00   0.50    0.20    --  -40.58 -77.00-120.00   86
 69  ω    -93.00 -67.00   0.50    0.66    --  -82.50 -44.00 -42.00   52
 70  ω   -141.00-115.00   0.50    0.66    --  -82.50 -44.00 -42.00   52
 71  ω    -88.00 -27.00   0.50    0.20    --  -40.58 -44.00 -42.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0131588000
_diffrn_orient_matrix_UB_12      0.0855528000
_diffrn_orient_matrix_UB_13      0.0367302000
_diffrn_orient_matrix_UB_21      0.0885616000
_diffrn_orient_matrix_UB_22      -0.0359056000
_diffrn_orient_matrix_UB_23      0.0251659000
_diffrn_orient_matrix_UB_31      0.0513269000
_diffrn_orient_matrix_UB_32      0.0366834000
_diffrn_orient_matrix_UB_33      -0.0682443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                13223
_reflns_number_total             15812
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.2546
_refine_diff_density_min         -1.1463
_refine_diff_density_rms         0.0957
_refine_ls_d_res_high            0.8311
_refine_ls_d_res_low             15.4410
_refine_ls_goodness_of_fit_ref   1.0169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    145
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         15812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.0169
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+4.3691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1821
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(S2b)=Sof(H2b)=1-FVAR(1)
 Sof(C15)=Sof(S2a)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C90(H90), C83(H83), C46(H46), C14(H14), C37(H37), C58(H58), C23(H23), C57(H57)
3.b Secondary CH2 refined with riding coordinates:
 C82(H82a,H82b), C36(H36a,H36b), C59(H59a,H59b), C13(H13a,H13b)
3.c Aromatic/amide H refined with riding coordinates:
 C71(H71), C29(H29), C2(H2), C25(H25), C75(H75), C45(H45), C41(H41), C18(H18),
 C22(H22), C42(H42), C19(H19), C44(H44), C43(H43), C20(H20), C21(H21), C89(H89),
  C68(H68), C65(H65), C85(H85), C87(H87), C6(H6), C86(H86), C66(H66), C52(H52),
 C88(H88), C48(H48), C67(H67), C64(H64)
3.d Idealised Me refined as rotating group:
 C76(H76a,H76b,H76c), C77(H77a,H77b,H77c), C9(H9a,H9b,H9c), C78(H78a,H78b,
 H78c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C31(H31a,H31b,H31c), C7(H7a,
 H7b,H7c), C91(H91a,H91b,H91c), C38(H38a,H38b,H38c), C30(H30a,H30b,H30c),
 C8(H8a,H8b,H8c), C32(H32a,H32b,H32c), C53(H53a,H53b,H53c), C61(H61a,H61b,H61c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
O9 O 1.36736(14) 0.48989(14) 0.13639(12) 0.0515(5) Uani 1.000000 . .
O3 O 0.96215(18) -0.27562(14) 0.35922(15) 0.0660(7) Uani 1.000000 . .
O10 O 1.38065(16) 0.65347(17) 0.09704(14) 0.0629(7) Uani 1.000000 . .
C70 C 1.13072(19) 0.55857(16) 0.16792(13) 0.0338(6) Uani 1.000000 . .
C90 C 1.03435(17) 0.40124(15) 0.28051(13) 0.0280(5) Uani 1.000000 . .
H90 H 1.08778(17) 0.42912(15) 0.29452(13) 0.0336(6) Uiso 1.000000 R .
O11 O 1.23901(19) 0.76303(15) 0.10695(17) 0.0762(8) Uani 1.000000 . .
C28 C 0.28489(19) 0.45363(18) 0.36166(15) 0.0382(6) Uani 1.000000 . .
C71 C 1.20508(19) 0.50335(17) 0.16437(14) 0.0355(6) Uani 1.000000 . .
H71 H 1.19891(19) 0.44491(17) 0.17687(14) 0.0426(7) Uiso 1.000000 R .
C29 C 0.36867(19) 0.48855(17) 0.34186(14) 0.0366(6) Uani 1.000000 . .
H29 H 0.37450(19) 0.54752(17) 0.33138(14) 0.0439(7) Uiso 1.000000 R .
C79 C 1.03875(19) 0.52666(16) 0.18991(14) 0.0358(6) Uani 1.000000 . .
C83 C 1.05127(18) 0.30231(16) 0.28648(14) 0.0335(6) Uani 1.000000 . .
H83 H 1.05247(18) 0.28571(16) 0.33663(14) 0.0402(7) Uiso 1.000000 R .
C24 C 0.44406(19) 0.43343(17) 0.33797(14) 0.0351(6) Uani 1.000000 . .
C27 C 0.2764(2) 0.36519(19) 0.37775(15) 0.0406(6) Uani 1.000000 . .
C2 C 0.8625(2) -0.15462(17) 0.39147(16) 0.0413(6) Uani 1.000000 . .
H2 H 0.8117(2) -0.18812(17) 0.39126(16) 0.0495(8) Uiso 1.000000 R .
C72 C 1.2890(2) 0.53656(19) 0.14187(15) 0.0398(6) Uani 1.000000 . .
C81 C 1.00184(19) 0.38081(17) 0.15377(14) 0.0346(6) Uani 1.000000 . .
C80 C 1.02379(17) 0.43102(15) 0.20493(13) 0.0302(5) Uani 1.000000 . .
C74 C 1.2226(2) 0.67892(19) 0.12661(17) 0.0481(7) Uani 1.000000 . .
C17 C 0.67208(19) 0.08180(17) 0.55811(15) 0.0382(6) Uani 1.000000 . .
C3 C 0.9467(2) -0.19138(17) 0.37624(16) 0.0436(7) Uani 1.000000 . .
C25 C 0.4356(2) 0.34526(18) 0.35386(15) 0.0404(6) Uani 1.000000 . .
H25 H 0.4862(2) 0.30933(18) 0.35115(15) 0.0485(7) Uiso 1.000000 R .
O4 O 0.70164(17) -0.08239(16) 0.44584(19) 0.0785(9) Uani 1.000000 . .
C75 C 1.1391(2) 0.64663(17) 0.15005(15) 0.0420(7) Uani 1.000000 . .
H75 H 1.0890(2) 0.68329(17) 0.15385(15) 0.0504(8) Uiso 1.000000 R .
C10 C 0.7627(2) -0.03326(18) 0.42859(16) 0.0428(7) Uani 1.000000 . .
C46 C 0.53825(19) 0.58511(17) 0.22049(15) 0.0379(6) Uani 1.000000 . .
H46 H 0.48446(19) 0.55578(17) 0.20884(15) 0.0455(7) Uiso 1.000000 R .
C1 C 0.85416(19) -0.06700(16) 0.40715(14) 0.0357(6) Uani 1.000000 . .
C73 C 1.2973(2) 0.6236(2) 0.12114(16) 0.0455(7) Uani 1.000000 . .
C45 C 0.5960(3) 0.5469(2) 0.09744(18) 0.0553(8) Uani 1.000000 . .
H45 H 0.5373(3) 0.5523(2) 0.08564(18) 0.0663(10) Uiso 1.000000 R .
C26 C 0.3523(2) 0.31087(18) 0.37366(15) 0.0422(7) Uani 1.000000 . .
C41 C 0.7023(2) 0.5478(2) 0.18304(19) 0.0507(8) Uani 1.000000 . .
H41 H 0.7158(2) 0.5542(2) 0.22934(19) 0.0608(9) Uiso 1.000000 R .
C40 C 0.6146(2) 0.55789(17) 0.16662(16) 0.0404(6) Uani 1.000000 . .
C76 C 1.3647(2) 0.3998(2) 0.1558(2) 0.0567(8) Uani 1.000000 . .
H76a H 1.3275(15) 0.3708(4) 0.1259(10) 0.0850(13) Uiso 1.000000 GR .
H76b H 1.4242(3) 0.3754(4) 0.1502(14) 0.0850(13) Uiso 1.000000 GR .
H76c H 1.3405(17) 0.3925(2) 0.2042(5) 0.0850(13) Uiso 1.000000 GR .
C18 C 0.5849(2) 0.0795(2) 0.5396(2) 0.0542(8) Uani 1.000000 . .
H18 H 0.5737(2) 0.0863(2) 0.4924(2) 0.0650(10) Uiso 1.000000 R .
C22 C 0.6859(2) 0.0700(2) 0.62887(17) 0.0490(7) Uani 1.000000 . .
H22 H 0.7440(2) 0.0706(2) 0.64228(17) 0.0588(9) Uiso 1.000000 R .
C77 C 1.3908(3) 0.6802(3) 0.0238(2) 0.0767(12) Uani 1.000000 . .
H77a H 1.367(2) 0.6368(11) -0.0038(3) 0.1151(18) Uiso 1.000000 GR .
H77b H 1.359(2) 0.7341(12) 0.0174(4) 0.1151(18) Uiso 1.000000 GR .
H77c H 1.4532(3) 0.687(2) 0.0087(5) 0.1151(18) Uiso 1.000000 GR .
C42 C 0.7701(3) 0.5283(2) 0.1311(2) 0.0650(10) Uani 1.000000 . .
H42 H 0.8287(3) 0.5212(2) 0.1427(2) 0.0780(12) Uiso 1.000000 R .
C19 C 0.5144(2) 0.0671(3) 0.5918(3) 0.0728(12) Uani 1.000000 . .
H19 H 0.4560(2) 0.0658(3) 0.5792(3) 0.0873(14) Uiso 1.000000 R .
C44 C 0.6643(3) 0.5282(2) 0.0459(2) 0.0702(11) Uani 1.000000 . .
H44 H 0.6512(3) 0.5215(2) -0.0004(2) 0.0843(13) Uiso 1.000000 R .
C43 C 0.7507(3) 0.5192(2) 0.0623(2) 0.0718(12) Uani 1.000000 . .
H43 H 0.7963(3) 0.5071(2) 0.0272(2) 0.0862(14) Uiso 1.000000 R .
C20 C 0.5300(3) 0.0568(3) 0.6613(3) 0.0755(12) Uani 1.000000 . .
H20 H 0.4824(3) 0.0493(3) 0.6959(3) 0.0906(15) Uiso 1.000000 R .
C9 C 0.8881(3) -0.3260(2) 0.3442(2) 0.0715(12) Uani 1.000000 . .
H9a H 0.8592(13) -0.2984(11) 0.3062(12) 0.1073(17) Uiso 1.000000 GR .
H9b H 0.9090(4) -0.3827(7) 0.3307(17) 0.1073(17) Uiso 1.000000 GR .
H9c H 0.8462(11) -0.3307(18) 0.3855(6) 0.1073(17) Uiso 1.000000 GR .
C21 C 0.6153(3) 0.0574(3) 0.6796(2) 0.0680(10) Uani 1.000000 . .
H21 H 0.6261(3) 0.0493(3) 0.7268(2) 0.0816(13) Uiso 1.000000 R .
C78 C 1.1666(3) 0.8187(2) 0.0952(2) 0.0738(12) Uani 1.000000 . .
H78a H 1.1309(13) 0.7937(10) 0.0620(13) 0.1108(18) Uiso 1.000000 GR .
H78b H 1.1306(12) 0.8270(17) 0.1391(4) 0.1108(18) Uiso 1.000000 GR .
H78c H 1.1886(3) 0.8736(7) 0.0766(16) 0.1108(18) Uiso 1.000000 GR .
S1 S 0.69476(9) 0.21780(7) 0.37042(6) 0.0839(4) Uani 1.000000 . .
C92 C 1.1390(2) 0.28007(17) 0.24949(16) 0.0406(6) Uani 1.000000 . .
O5 O 0.43677(15) -0.00024(16) 0.11893(14) 0.0617(6) Uani 1.000000 . .
O8 O 0.83447(15) 0.04789(14) 0.06026(14) 0.0569(6) Uani 1.000000 . .
C89 C 0.86877(19) 0.43471(18) 0.31589(15) 0.0388(6) Uani 1.000000 . .
H89 H 0.85644(19) 0.42703(18) 0.26948(15) 0.0466(7) Uiso 1.000000 R .
O13 O 0.20641(14) 0.49982(14) 0.36833(13) 0.0523(5) Uani 1.000000 . .
C63 C 0.81642(18) -0.07061(16) -0.09282(14) 0.0334(6) Uani 1.000000 . .
O6 O 0.43519(16) 0.16473(17) 0.14885(13) 0.0612(6) Uani 1.000000 . .
C34 C 0.55177(18) 0.55956(17) 0.29648(15) 0.0364(6) Uani 1.000000 . .
C51 C 0.5951(2) 0.17285(18) 0.12379(16) 0.0466(7) Uani 1.000000 . .
C68 C 0.9060(2) -0.06369(19) -0.08293(16) 0.0436(7) Uani 1.000000 . .
H68 H 0.9252(2) -0.07484(19) -0.03833(16) 0.0523(8) Uiso 1.000000 R .
O15 O 0.33682(17) 0.22534(14) 0.38874(14) 0.0597(6) Uani 1.000000 . .
C82 C 0.9772(2) 0.25241(17) 0.25724(15) 0.0406(6) Uani 1.000000 . .
H82a H 0.9862(2) 0.19100(17) 0.26700(15) 0.0487(8) Uiso 1.000000 R .
H82b H 0.9199(2) 0.26954(17) 0.28127(15) 0.0487(8) Uiso 1.000000 R .
C14 C 0.7704(2) 0.19872(18) 0.49880(17) 0.0440(7) Uani 1.000000 . .
H14 H 0.7684(2) 0.22026(18) 0.54685(17) 0.0528(8) Uiso 1.000000 R .
C65 C 0.8507(3) -0.0291(2) -0.21552(17) 0.0534(8) Uani 1.000000 . .
H65 H 0.8320(3) -0.0175(2) -0.26021(17) 0.0641(10) Uiso 1.000000 R .
C37 C 0.5200(2) 0.68386(19) 0.21138(19) 0.0485(7) Uani 1.000000 . .
H37 H 0.5140(2) 0.69690(19) 0.16120(19) 0.0582(9) Uiso 1.000000 R .
C85 C 0.9731(2) 0.43920(19) 0.40289(15) 0.0405(6) Uani 1.000000 . .
H85 H 1.0315(2) 0.43451(19) 0.41540(15) 0.0486(8) Uiso 1.000000 R .
C87 C 0.8170(2) 0.4661(2) 0.43546(18) 0.0511(8) Uani 1.000000 . .
H87 H 0.7706(2) 0.4796(2) 0.46952(18) 0.0614(9) Uiso 1.000000 R .
N4 N 1.2054(2) 0.26418(19) 0.21861(17) 0.0600(7) Uani 1.000000 . .
O14 O 0.19231(14) 0.33308(15) 0.39480(12) 0.0538(6) Uani 1.000000 . .
C62 C 0.6427(2) -0.21924(19) 0.00109(18) 0.0491(7) Uani 1.000000 . .
C58 C 0.72375(19) -0.19646(17) -0.04481(15) 0.0385(6) Uani 1.000000 . .
H58 H 0.71146(19) -0.20273(17) -0.09411(15) 0.0462(7) Uiso 1.000000 R .
C69 C 0.76605(19) 0.00601(17) 0.06219(14) 0.0364(6) Uani 1.000000 . .
C50 C 0.5161(2) 0.1260(2) 0.12836(16) 0.0455(7) Uani 1.000000 . .
C6 C 0.92953(19) -0.01591(17) 0.40726(14) 0.0355(6) Uani 1.000000 . .
H6 H 0.92341(19) 0.04274(17) 0.41647(14) 0.0426(7) Uiso 1.000000 R .
C35 C 0.5814(2) 0.6129(2) 0.34225(17) 0.0463(7) Uani 1.000000 . .
N2 N 0.5822(2) -0.2341(2) 0.0397(2) 0.0723(9) Uani 1.000000 . .
C54 C 0.4193(3) 0.1754(3) 0.2230(2) 0.0673(10) Uani 1.000000 . .
H54a H 0.428(2) 0.1208(5) 0.2473(2) 0.1009(15) Uiso 1.000000 GR .
H54b H 0.4604(14) 0.2166(15) 0.2375(3) 0.1009(15) Uiso 1.000000 GR .
H54c H 0.3590(7) 0.196(2) 0.2342(3) 0.1009(15) Uiso 1.000000 GR .
S7 S 0.97404(6) 0.27105(5) 0.16312(4) 0.0479(2) Uani 1.000000 . .
C84 C 0.95618(17) 0.42689(15) 0.33352(13) 0.0304(5) Uani 1.000000 . .
O7 O 0.58610(19) 0.25726(14) 0.14215(14) 0.0656(7) Uani 1.000000 . .
O12 O 0.97515(16) 0.57696(14) 0.19678(16) 0.0656(7) Uani 1.000000 . .
C86 C 0.9040(2) 0.4584(2) 0.45369(17) 0.0504(8) Uani 1.000000 . .
H86 H 0.9161(2) 0.4661(2) 0.50017(17) 0.0604(9) Uiso 1.000000 R .
C47 C 0.67732(19) 0.04599(17) 0.08416(14) 0.0360(6) Uani 1.000000 . .
C36 C 0.5965(2) 0.7370(2) 0.2331(2) 0.0595(9) Uani 1.000000 . .
H36a H 0.5834(2) 0.7979(2) 0.2242(2) 0.0714(11) Uiso 1.000000 R .
H36b H 0.6509(2) 0.7220(2) 0.2040(2) 0.0714(11) Uiso 1.000000 R .
C49 C 0.5179(2) 0.0385(2) 0.11151(16) 0.0437(7) Uani 1.000000 . .
C66 C 0.9395(3) -0.0229(2) -0.20532(18) 0.0569(9) Uani 1.000000 . .
H66 H 0.9809(3) -0.0071(2) -0.24290(18) 0.0683(11) Uiso 1.000000 R .
C39 C 0.4348(2) 0.7073(2) 0.2516(2) 0.0560(9) Uani 1.000000 . .
C56 C 0.77159(18) -0.08687(16) 0.03938(14) 0.0332(5) Uani 1.000000 . .
C52 C 0.6756(2) 0.13297(18) 0.10100(16) 0.0431(7) Uani 1.000000 . .
H52 H 0.7284(2) 0.16417(18) 0.09695(16) 0.0517(8) Uiso 1.000000 R .
S5 S 0.61533(7) 0.72023(6) 0.32503(6) 0.0695(3) Uani 1.000000 . .
C88 C 0.7994(2) 0.4539(2) 0.36700(18) 0.0484(7) Uani 1.000000 . .
H88 H 0.7409(2) 0.4585(2) 0.35475(18) 0.0581(9) Uiso 1.000000 R .
C60 C 0.8013(2) -0.14930(19) 0.08220(15) 0.0424(7) Uani 1.000000 . .
C23 C 0.75249(19) 0.10074(17) 0.50508(14) 0.0359(6) Uani 1.000000 . .
H23 H 0.80477(19) 0.07306(17) 0.52425(14) 0.0431(7) Uiso 1.000000 R .
C48 C 0.5991(2) -0.00179(18) 0.08946(15) 0.0398(6) Uani 1.000000 . .
H48 H 0.6010(2) -0.06000(18) 0.07840(15) 0.0478(7) Uiso 1.000000 R .
C55 C 0.6636(3) 0.3006(2) 0.1587(2) 0.0776(12) Uani 1.000000 . .
H55a H 0.6928(13) 0.2668(11) 0.1934(14) 0.1163(19) Uiso 1.000000 GR .
H55b H 0.7039(11) 0.308(2) 0.1167(4) 0.1163(19) Uiso 1.000000 GR .
H55c H 0.6466(4) 0.3562(9) 0.1772(17) 0.1163(19) Uiso 1.000000 GR .
C59 C 0.8012(2) -0.25700(18) -0.02972(17) 0.0472(7) Uani 1.000000 . .
H59a H 0.8549(2) -0.23853(18) -0.05825(17) 0.0566(9) Uiso 1.000000 R .
H59b H 0.7880(2) -0.31513(18) -0.04293(17) 0.0566(9) Uiso 1.000000 R .
C33 C 0.5359(2) 0.46578(18) 0.31719(16) 0.0415(6) Uani 1.000000 . .
O1 O 1.09291(14) -0.01093(13) 0.39288(12) 0.0461(5) Uani 1.000000 . .
C11 C 0.7456(2) 0.06310(18) 0.43305(15) 0.0402(6) Uani 1.000000 . .
S8 S 1.01222(7) 0.42179(6) 0.06550(4) 0.0556(2) Uani 1.000000 . .
C31 C 0.1737(3) 0.3018(3) 0.4658(2) 0.0691(11) Uani 1.000000 . .
H31a H 0.1117(6) 0.287(2) 0.4739(5) 0.1037(16) Uiso 1.000000 GR .
H31b H 0.2105(15) 0.2516(12) 0.4739(5) 0.1037(16) Uiso 1.000000 GR .
H31c H 0.186(2) 0.3461(8) 0.4975(2) 0.1037(16) Uiso 1.000000 GR .
C16 C 0.8603(2) 0.2143(2) 0.4641(2) 0.0547(8) Uani 1.000000 . .
C5 C 1.01416(19) -0.05357(17) 0.39343(13) 0.0351(6) Uani 1.000000 . .
O2 O 1.10712(15) -0.17733(15) 0.36795(12) 0.0526(6) Uani 1.000000 . .
C57 C 0.74636(18) -0.10067(16) -0.03443(13) 0.0317(5) Uani 1.000000 . .
H57 H 0.69172(18) -0.06631(16) -0.04008(13) 0.0380(6) Uiso 1.000000 R .
C7 C 1.0896(2) 0.0800(2) 0.40341(18) 0.0507(8) Uani 1.000000 . .
H7a H 1.0577(15) 0.1085(3) 0.3674(8) 0.0760(11) Uiso 1.000000 GR .
H7b H 1.0593(15) 0.0912(2) 0.4491(6) 0.0760(11) Uiso 1.000000 GR .
H7c H 1.1494(2) 0.1017(3) 0.4008(13) 0.0760(11) Uiso 1.000000 GR .
C13 C 0.6998(3) 0.2493(2) 0.4604(2) 0.0591(9) Uani 1.000000 . .
H13a H 0.7127(3) 0.3106(2) 0.4605(2) 0.0710(11) Uiso 1.000000 R .
H13b H 0.6415(3) 0.2408(2) 0.4863(2) 0.0710(11) Uiso 1.000000 R .
C91 C 0.9418(4) 0.3567(3) 0.0200(2) 0.0838(14) Uani 1.000000 . .
H91a H 0.940(2) 0.3789(14) -0.0277(6) 0.126(2) Uiso 1.000000 GR .
H91b H 0.9647(14) 0.2982(6) 0.0194(17) 0.126(2) Uiso 1.000000 GR .
H91c H 0.8823(7) 0.3577(19) 0.0436(11) 0.126(2) Uiso 1.000000 GR .
C67 C 0.9674(2) -0.0403(2) -0.13896(19) 0.0548(8) Uani 1.000000 . .
H67 H 1.0276(2) -0.0362(2) -0.13194(19) 0.0657(10) Uiso 1.000000 R .
C38 C 0.4881(4) 0.6318(4) 0.4703(2) 0.0982(17) Uani 1.000000 . .
H38a H 0.4374(4) 0.6068(19) 0.4518(17) 0.147(3) Uiso 1.000000 GR .
H38b H 0.4835(15) 0.623(2) 0.5207(3) 0.147(3) Uiso 1.000000 GR .
H38c H 0.4893(13) 0.6928(6) 0.4587(19) 0.147(3) Uiso 1.000000 GR .
O16 O 0.59969(16) 0.41560(15) 0.31421(19) 0.0771(9) Uani 1.000000 . .
N1 N 0.9303(2) 0.2241(2) 0.4368(2) 0.0776(11) Uani 1.000000 . .
C64 C 0.7889(2) -0.05225(19) -0.16012(15) 0.0430(7) Uani 1.000000 . .
H64 H 0.7287(2) -0.05572(19) -0.16750(15) 0.0516(8) Uiso 1.000000 R .
C4 C 1.0229(2) -0.14137(18) 0.37814(15) 0.0407(6) Uani 1.000000 . .
S6 S 0.58966(8) 0.58082(7) 0.43199(5) 0.0727(3) Uani 1.000000 . .
C30 C 0.4086(3) 0.1729(2) 0.4111(2) 0.0715(11) Uani 1.000000 . .
H30a H 0.4563(9) 0.1710(17) 0.3736(6) 0.1072(17) Uiso 1.000000 GR .
H30b H 0.4302(14) 0.1970(12) 0.4520(10) 0.1072(17) Uiso 1.000000 GR .
H30c H 0.3879(6) 0.1153(6) 0.4226(16) 0.1072(17) Uiso 1.000000 GR .
C8 C 1.1359(3) -0.1989(2) 0.29674(18) 0.0584(9) Uani 1.000000 . .
H8a H 1.1280(18) -0.1494(6) 0.2659(3) 0.0876(13) Uiso 1.000000 GR .
H8b H 1.1980(5) -0.2159(17) 0.2934(4) 0.0876(13) Uiso 1.000000 GR .
H8c H 1.1009(13) -0.2459(12) 0.2831(5) 0.0876(13) Uiso 1.000000 GR .
C32 C 0.2090(3) 0.5902(2) 0.3529(2) 0.0622(10) Uani 1.000000 . .
H32a H 0.2340(18) 0.6004(2) 0.3050(5) 0.0932(14) Uiso 1.000000 GR .
H32b H 0.1493(3) 0.6142(4) 0.3586(15) 0.0932(14) Uiso 1.000000 GR .
H32c H 0.2453(16) 0.6172(3) 0.3846(10) 0.0932(14) Uiso 1.000000 GR .
N3 N 0.3694(2) 0.7235(2) 0.2832(3) 0.0878(12) Uani 1.000000 . .
C53 C 0.4337(3) -0.0894(2) 0.1028(3) 0.0698(11) Uani 1.000000 . .
H53a H 0.4715(17) -0.1226(3) 0.1320(12) 0.1047(16) Uiso 1.000000 GR .
H53b H 0.3732(4) -0.1090(6) 0.1115(16) 0.1047(16) Uiso 1.000000 GR .
H53c H 0.454(2) -0.0966(4) 0.0539(5) 0.1047(16) Uiso 1.000000 GR .
C12 C 0.7225(3) 0.1073(2) 0.37622(18) 0.0583(9) Uani 1.000000 . .
S3 S 0.82091(7) -0.25831(5) 0.06228(5) 0.0627(3) Uani 1.000000 . .
S4 S 0.81061(7) -0.13016(6) 0.17235(4) 0.0634(3) Uani 1.000000 . .
C61 C 0.9201(4) -0.1709(4) 0.1833(3) 0.0980(17) Uani 1.000000 . .
H61a H 0.9609(6) -0.150(2) 0.1449(12) 0.147(2) Uiso 1.000000 GR .
H61b H 0.9385(12) -0.152(2) 0.2272(11) 0.147(2) Uiso 1.000000 GR .
H61c H 0.9200(7) -0.2330(4) 0.184(2) 0.147(2) Uiso 1.000000 GR .
S2b S 0.70933(13) 0.05194(18) 0.29802(14) 0.0397(8) Uani 0.463(8) . 2
S2a S 0.7371(9) 0.0646(4) 0.2887(2) 0.170(3) Uani 0.537(8) . 1
C15 C 0.8110(6) 0.0901(6) 0.2486(4) 0.047(2) Uani 0.537(8) . 1
H2a H 0.858(3) 0.077(3) 0.264(2) 0.063(12) Uiso 1.000000 . .
H2ba H 0.805(3) 0.136(3) 0.244(2) 0.062(15) Uiso 1.000000 . .
H2bb H 0.809(3) 0.079(3) 0.224(2) 0.056(16) Uiso 1.000000 . .


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
O9 C72 1.364(4) . ?
O9 C76 1.429(4) . ?
O3 C3 1.362(3) . ?
O3 C9 1.425(5) . ?
O10 C73 1.373(4) . ?
O10 C77 1.433(5) . ?
C70 C71 1.389(4) . ?
C70 C79 1.491(4) . ?
C70 C75 1.396(4) . ?
C90 H90 0.9800 . ?
C90 C83 1.547(3) . ?
C90 C80 1.515(3) . ?
C90 C84 1.527(3) . ?
O11 C74 1.361(3) . ?
O11 C78 1.402(5) . ?
C28 C29 1.391(4) . ?
C28 C27 1.396(4) . ?
C28 O13 1.362(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.392(4) . ?
C29 H29 0.9300 . ?
C29 C24 1.400(4) . ?
C79 C80 1.513(3) . ?
C79 O12 1.219(3) . ?
C83 H83 0.9800 . ?
C83 C92 1.472(4) . ?
C83 C82 1.522(4) . ?
C24 C25 1.391(4) . ?
C24 C33 1.488(4) . ?
C27 C26 1.398(4) . ?
C27 O14 1.371(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C2 C1 1.397(4) . ?
C72 C73 1.393(4) . ?
C81 C80 1.333(4) . ?
C81 S7 1.754(3) . ?
C81 S8 1.766(3) . ?
C74 C75 1.385(4) . ?
C74 C73 1.395(5) . ?
C17 C18 1.387(4) . ?
C17 C22 1.385(4) . ?
C17 C23 1.523(4) . ?
C3 C4 1.396(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
O4 C10 1.214(4) . ?
C75 H75 0.9300 . ?
C10 C1 1.484(4) . ?
C10 C11 1.510(4) . ?
C46 H46 0.9800 . ?
C46 C40 1.524(4) . ?
C46 C34 1.515(4) . ?
C46 C37 1.552(4) . ?
C1 C6 1.392(4) . ?
C45 H45 0.9300 . ?
C45 C40 1.386(4) . ?
C45 C44 1.381(5) . ?
C26 O15 1.362(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.385(4) . ?
C41 C42 1.384(5) . ?
C76 H76a 0.9600 . ?
C76 H76b 0.9600 . ?
C76 H76c 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(5) . ?
C77 H77a 0.9600 . ?
C77 H77b 0.9600 . ?
C77 H77c 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.365(6) . ?
C43 H43 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.358(6) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C21 H21 0.9300 . ?
C78 H78a 0.9600 . ?
C78 H78b 0.9600 . ?
C78 H78c 0.9600 . ?
S1 C13 1.803(4) . ?
S1 C12 1.751(3) . ?
C92 N4 1.134(4) . ?
O5 C49 1.360(4) . ?
O5 C53 1.424(4) . ?
O8 C69 1.221(4) . ?
C89 H89 0.9300 . ?
C89 C84 1.385(4) . ?
C89 C88 1.389(4) . ?
O13 C32 1.418(4) . ?
C63 C68 1.381(4) . ?
C63 C57 1.521(4) . ?
C63 C64 1.399(4) . ?
O6 C50 1.371(4) . ?
O6 C54 1.421(4) . ?
C34 C35 1.331(4) . ?
C34 C33 1.506(4) . ?
C51 C50 1.394(5) . ?
C51 O7 1.362(3) . ?
C51 C52 1.385(4) . ?
C68 H68 0.9300 . ?
C68 C67 1.383(4) . ?
O15 C30 1.423(4) . ?
C82 H82a 0.9700 . ?
C82 H82b 0.9700 . ?
C82 S7 1.806(3) . ?
C14 H14 0.9800 . ?
C14 C23 1.542(4) . ?
C14 C16 1.465(4) . ?
C14 C13 1.529(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(5) . ?
C65 C64 1.378(4) . ?
C37 H37 0.9800 . ?
C37 C36 1.520(5) . ?
C37 C39 1.470(5) . ?
C85 H85 0.9300 . ?
C85 C84 1.386(4) . ?
C85 C86 1.382(4) . ?
C87 H87 0.9300 . ?
C87 C86 1.383(5) . ?
C87 C88 1.372(5) . ?
O14 C31 1.421(4) . ?
C62 C58 1.469(4) . ?
C62 N2 1.133(4) . ?
C58 H58 0.9800 . ?
C58 C59 1.519(4) . ?
C58 C57 1.548(4) . ?
C69 C47 1.485(4) . ?
C69 C56 1.512(3) . ?
C50 C49 1.399(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(4) . ?
C35 S5 1.755(3) . ?
C35 S6 1.774(3) . ?
C54 H54a 0.9600 . ?
C54 H54b 0.9600 . ?
C54 H54c 0.9600 . ?
O7 C55 1.419(5) . ?
C86 H86 0.9300 . ?
C47 C52 1.391(4) . ?
C47 C48 1.393(4) . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 S5 1.805(4) . ?
C49 C48 1.392(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(5) . ?
C39 N3 1.129(5) . ?
C56 C60 1.337(4) . ?
C56 C57 1.510(4) . ?
C52 H52 0.9300 . ?
C88 H88 0.9300 . ?
C60 S3 1.752(3) . ?
C60 S4 1.767(3) . ?
C23 H23 0.9800 . ?
C23 C11 1.519(4) . ?
C48 H48 0.9300 . ?
C55 H55a 0.9600 . ?
C55 H55b 0.9600 . ?
C55 H55c 0.9600 . ?
C59 H59a 0.9700 . ?
C59 H59b 0.9700 . ?
C59 S3 1.800(3) . ?
C33 O16 1.218(4) . ?
O1 C5 1.363(4) . ?
O1 C7 1.426(4) . ?
C11 C12 1.328(4) . ?
S8 C91 1.775(4) . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C16 N1 1.136(4) . ?
C5 C4 1.398(4) . ?
O2 C4 1.369(3) . ?
O2 C8 1.429(4) . ?
C57 H57 0.9800 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C91 H91a 0.9600 . ?
C91 H91b 0.9600 . ?
C91 H91c 0.9600 . ?
C67 H67 0.9300 . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
C38 S6 1.803(5) . ?
C64 H64 0.9300 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C53 H53a 0.9600 . ?
C53 H53b 0.9600 . ?
C53 H53c 0.9600 . ?
C12 S2b 1.769(4) . ?
C12 S2a 1.804(5) . ?
S4 C61 1.774(5) . ?
C61 H61a 0.9600 . ?
C61 H61b 0.9600 . ?
C61 H61c 0.9600 . ?
S2b H2ba 2.12(4) . ?
S2b H2bb 2.00(4) . ?
S2a C15 1.342(15) . ?
S2a H2a 1.84(5) . ?
S2a H2ba 1.67(4) . ?
S2a H2bb 1.58(5) . ?
C15 H2a 0.81(5) . ?
C15 H2ba 0.72(4) . ?
C15 H2bb 0.52(5) . ?
H2a H2ba 1.28(6) . ?
H2a H2bb 1.11(6) . ?
H2ba H2bb 0.98(6) . ?

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
C76 O9 C72 118.3(2) . . ?
C9 O3 C3 118.4(3) . . ?
C77 O10 C73 115.0(3) . . ?
C79 C70 C71 121.8(2) . . ?
C75 C70 C71 121.1(3) . . ?
C75 C70 C79 117.1(3) . . ?
C83 C90 H90 107.05(14) . . ?
C80 C90 H90 107.05(13) . . ?
C80 C90 C83 111.5(2) . . ?
C84 C90 H90 107.05(13) . . ?
C84 C90 C83 109.57(19) . . ?
C84 C90 C80 114.2(2) . . ?
C78 O11 C74 118.9(3) . . ?
C27 C28 C29 120.4(3) . . ?
O13 C28 C29 125.0(3) . . ?
O13 C28 C27 114.6(3) . . ?
H71 C71 C70 120.42(15) . . ?
C72 C71 C70 119.2(2) . . ?
C72 C71 H71 120.42(16) . . ?
H29 C29 C28 120.57(16) . . ?
C24 C29 C28 118.9(2) . . ?
C24 C29 H29 120.57(16) . . ?
C80 C79 C70 120.0(2) . . ?
O12 C79 C70 120.8(2) . . ?
O12 C79 C80 119.2(3) . . ?
H83 C83 C90 108.27(13) . . ?
C92 C83 C90 109.8(2) . . ?
C92 C83 H83 108.27(15) . . ?
C82 C83 C90 111.5(2) . . ?
C82 C83 H83 108.27(14) . . ?
C82 C83 C92 110.6(2) . . ?
C25 C24 C29 120.7(3) . . ?
C33 C24 C29 122.1(2) . . ?
C33 C24 C25 117.2(2) . . ?
C26 C27 C28 120.1(3) . . ?
O14 C27 C28 118.5(3) . . ?
O14 C27 C26 121.4(3) . . ?
C3 C2 H2 120.13(17) . . ?
C1 C2 H2 120.13(17) . . ?
C1 C2 C3 119.7(3) . . ?
C71 C72 O9 125.3(3) . . ?
C73 C72 O9 114.6(3) . . ?
C73 C72 C71 120.1(3) . . ?
S7 C81 C80 126.2(2) . . ?
S8 C81 C80 119.0(2) . . ?
S8 C81 S7 114.35(15) . . ?
C79 C80 C90 114.5(2) . . ?
C81 C80 C90 125.5(2) . . ?
C81 C80 C79 120.0(2) . . ?
C75 C74 O11 124.9(3) . . ?
C73 C74 O11 115.2(3) . . ?
C73 C74 C75 120.0(3) . . ?
C22 C17 C18 118.2(3) . . ?
C23 C17 C18 123.2(3) . . ?
C23 C17 C22 118.5(3) . . ?
C2 C3 O3 124.4(3) . . ?
C4 C3 O3 115.7(3) . . ?
C4 C3 C2 120.0(3) . . ?
H25 C25 C24 119.88(17) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.88(17) . . ?
C74 C75 C70 119.4(3) . . ?
H75 C75 C70 120.29(18) . . ?
H75 C75 C74 120.29(18) . . ?
C1 C10 O4 120.8(3) . . ?
C11 C10 O4 119.1(3) . . ?
C11 C10 C1 120.0(3) . . ?
C40 C46 H46 106.98(15) . . ?
C34 C46 H46 106.98(15) . . ?
C34 C46 C40 114.6(2) . . ?
C37 C46 H46 106.98(16) . . ?
C37 C46 C40 109.4(2) . . ?
C37 C46 C34 111.5(2) . . ?
C10 C1 C2 117.0(3) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 C10 122.0(2) . . ?
C72 C73 O10 118.5(3) . . ?
C74 C73 O10 121.3(3) . . ?
C74 C73 C72 120.2(3) . . ?
C40 C45 H45 119.9(2) . . ?
C44 C45 H45 119.9(3) . . ?
C44 C45 C40 120.3(4) . . ?
C25 C26 C27 119.6(3) . . ?
O15 C26 C27 115.7(3) . . ?
O15 C26 C25 124.7(3) . . ?
C40 C41 H41 119.71(19) . . ?
C42 C41 H41 119.7(2) . . ?
C42 C41 C40 120.6(4) . . ?
C45 C40 C46 118.4(3) . . ?
C41 C40 C46 122.8(3) . . ?
C41 C40 C45 118.6(3) . . ?
H76a C76 O9 109.5 . . ?
H76b C76 O9 109.5 . . ?
H76b C76 H76a 109.5 . . ?
H76c C76 O9 109.5 . . ?
H76c C76 H76a 109.5 . . ?
H76c C76 H76b 109.5 . . ?
H18 C18 C17 120.1(2) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1(3) . . ?
H22 C22 C17 119.44(18) . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.4(2) . . ?
H77a C77 O10 109.5 . . ?
H77b C77 O10 109.5 . . ?
H77b C77 H77a 109.5 . . ?
H77c C77 O10 109.5 . . ?
H77c C77 H77a 109.5 . . ?
H77c C77 H77b 109.5 . . ?
H42 C42 C41 120.0(2) . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0(2) . . ?
H19 C19 C18 119.6(3) . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6(2) . . ?
H44 C44 C45 119.6(3) . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6(2) . . ?
C44 C43 C42 119.6(4) . . ?
H43 C43 C42 120.2(2) . . ?
H43 C43 C44 120.2(2) . . ?
H20 C20 C19 120.1(2) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1(3) . . ?
H9a C9 O3 109.5 . . ?
H9b C9 O3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 O3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C20 C21 C22 120.5(4) . . ?
H21 C21 C22 119.8(2) . . ?
H21 C21 C20 119.8(3) . . ?
H78a C78 O11 109.5 . . ?
H78b C78 O11 109.5 . . ?
H78b C78 H78a 109.5 . . ?
H78c C78 O11 109.5 . . ?
H78c C78 H78a 109.5 . . ?
H78c C78 H78b 109.5 . . ?
C12 S1 C13 101.71(15) . . ?
N4 C92 C83 177.3(3) . . ?
C53 O5 C49 117.9(3) . . ?
C84 C89 H89 119.75(16) . . ?
C88 C89 H89 119.75(19) . . ?
C88 C89 C84 120.5(3) . . ?
C32 O13 C28 118.3(2) . . ?
C57 C63 C68 123.0(2) . . ?
C64 C63 C68 118.8(3) . . ?
C64 C63 C57 118.2(2) . . ?
C54 O6 C50 113.9(3) . . ?
C35 C34 C46 124.0(3) . . ?
C33 C34 C46 115.6(2) . . ?
C33 C34 C35 120.3(3) . . ?
O7 C51 C50 115.8(3) . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 O7 124.4(3) . . ?
H68 C68 C63 119.82(17) . . ?
C67 C68 C63 120.4(3) . . ?
C67 C68 H68 119.8(2) . . ?
C30 O15 C26 118.0(3) . . ?
H82a C82 C83 109.11(14) . . ?
H82b C82 C83 109.11(15) . . ?
H82b C82 H82a 107.8 . . ?
S7 C82 C83 112.46(19) . . ?
S7 C82 H82a 109.11(9) . . ?
S7 C82 H82b 109.11(10) . . ?
C23 C14 H14 107.62(15) . . ?
C16 C14 H14 107.62(19) . . ?
C16 C14 C23 110.2(2) . . ?
C13 C14 H14 107.62(17) . . ?
C13 C14 C23 112.7(3) . . ?
C13 C14 C16 110.8(3) . . ?
C66 C65 H65 119.73(19) . . ?
C64 C65 H65 119.7(2) . . ?
C64 C65 C66 120.5(3) . . ?
H37 C37 C46 107.95(17) . . ?
C36 C37 C46 112.0(3) . . ?
C36 C37 H37 108.0(2) . . ?
C39 C37 C46 109.7(3) . . ?
C39 C37 H37 108.0(2) . . ?
C39 C37 C36 111.1(3) . . ?
C84 C85 H85 119.65(16) . . ?
C86 C85 H85 119.65(18) . . ?
C86 C85 C84 120.7(3) . . ?
C86 C87 H87 120.12(18) . . ?
C88 C87 H87 120.12(19) . . ?
C88 C87 C86 119.8(3) . . ?
C31 O14 C27 115.7(3) . . ?
N2 C62 C58 175.7(4) . . ?
H58 C58 C62 108.38(18) . . ?
C59 C58 C62 110.6(3) . . ?
C59 C58 H58 108.38(16) . . ?
C57 C58 C62 109.3(2) . . ?
C57 C58 H58 108.38(14) . . ?
C57 C58 C59 111.7(2) . . ?
C47 C69 O8 120.9(2) . . ?
C56 C69 O8 119.4(2) . . ?
C56 C69 C47 119.7(2) . . ?
C51 C50 O6 120.9(3) . . ?
C49 C50 O6 118.6(3) . . ?
C49 C50 C51 120.5(3) . . ?
H6 C6 C1 120.37(15) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.37(16) . . ?
S5 C35 C34 126.8(3) . . ?
S6 C35 C34 121.7(3) . . ?
S6 C35 S5 111.42(17) . . ?
H54a C54 O6 109.5 . . ?
H54b C54 O6 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 O6 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
C82 S7 C81 101.14(12) . . ?
C89 C84 C90 122.8(2) . . ?
C85 C84 C90 118.4(2) . . ?
C85 C84 C89 118.7(2) . . ?
C55 O7 C51 118.1(3) . . ?
C87 C86 C85 120.1(3) . . ?
H86 C86 C85 119.97(19) . . ?
H86 C86 C87 119.97(18) . . ?
C52 C47 C69 117.3(3) . . ?
C48 C47 C69 121.6(2) . . ?
C48 C47 C52 121.1(3) . . ?
H36a C36 C37 108.95(17) . . ?
H36b C36 C37 108.95(19) . . ?
H36b C36 H36a 107.8 . . ?
S5 C36 C37 113.1(2) . . ?
S5 C36 H36a 108.95(11) . . ?
S5 C36 H36b 108.95(12) . . ?
C50 C49 O5 115.0(3) . . ?
C48 C49 O5 125.4(3) . . ?
C48 C49 C50 119.6(3) . . ?
H66 C66 C65 120.14(19) . . ?
C67 C66 C65 119.7(3) . . ?
C67 C66 H66 120.1(2) . . ?
N3 C39 C37 178.4(4) . . ?
C60 C56 C69 120.2(2) . . ?
C57 C56 C69 115.1(2) . . ?
C57 C56 C60 124.6(2) . . ?
C47 C52 C51 119.7(3) . . ?
H52 C52 C51 120.16(18) . . ?
H52 C52 C47 120.16(18) . . ?
C36 S5 C35 102.27(15) . . ?
C87 C88 C89 120.2(3) . . ?
H88 C88 C89 119.89(19) . . ?
H88 C88 C87 119.89(19) . . ?
S3 C60 C56 126.7(2) . . ?
S4 C60 C56 120.7(2) . . ?
S4 C60 S3 112.16(16) . . ?
C14 C23 C17 110.8(2) . . ?
H23 C23 C17 106.86(15) . . ?
H23 C23 C14 106.86(16) . . ?
C11 C23 C17 113.7(2) . . ?
C11 C23 C14 111.4(2) . . ?
C11 C23 H23 106.86(14) . . ?
C49 C48 C47 119.3(3) . . ?
H48 C48 C47 120.36(15) . . ?
H48 C48 C49 120.36(18) . . ?
H55a C55 O7 109.5 . . ?
H55b C55 O7 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 O7 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
H59a C59 C58 109.33(16) . . ?
H59b C59 C58 109.33(16) . . ?
H59b C59 H59a 108.0 . . ?
S3 C59 C58 111.5(2) . . ?
S3 C59 H59a 109.33(11) . . ?
S3 C59 H59b 109.33(10) . . ?
C34 C33 C24 121.3(2) . . ?
O16 C33 C24 120.1(3) . . ?
O16 C33 C34 118.6(3) . . ?
C7 O1 C5 118.4(2) . . ?
C23 C11 C10 115.7(2) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C23 125.2(3) . . ?
C91 S8 C81 105.29(18) . . ?
H31a C31 O14 109.5 . . ?
H31b C31 O14 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O14 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
N1 C16 C14 178.1(3) . . ?
O1 C5 C6 124.9(2) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 O1 115.0(2) . . ?
C8 O2 C4 115.3(2) . . ?
C58 C57 C63 109.6(2) . . ?
C56 C57 C63 114.1(2) . . ?
C56 C57 C58 111.5(2) . . ?
H57 C57 C63 107.09(14) . . ?
H57 C57 C58 107.09(15) . . ?
H57 C57 C56 107.09(14) . . ?
H7a C7 O1 109.5 . . ?
H7b C7 O1 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 O1 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C14 C13 S1 113.4(2) . . ?
H13a C13 S1 108.88(11) . . ?
H13a C13 C14 108.88(17) . . ?
H13b C13 S1 108.88(13) . . ?
H13b C13 C14 108.88(18) . . ?
H13b C13 H13a 107.7 . . ?
H91a C91 S8 109.5 . . ?
H91b C91 S8 109.5 . . ?
H91b C91 H91a 109.5 . . ?
H91c C91 S8 109.5 . . ?
H91c C91 H91a 109.5 . . ?
H91c C91 H91b 109.5 . . ?
C66 C67 C68 120.3(3) . . ?
H67 C67 C68 119.8(2) . . ?
H67 C67 C66 119.8(2) . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
S6 C38 H38a 109.5 . . ?
S6 C38 H38b 109.5 . . ?
S6 C38 H38c 109.5 . . ?
C65 C64 C63 120.3(3) . . ?
H64 C64 C63 119.87(17) . . ?
H64 C64 C65 119.9(2) . . ?
C5 C4 C3 120.1(3) . . ?
O2 C4 C3 121.2(3) . . ?
O2 C4 C5 118.7(3) . . ?
C38 S6 C35 98.54(19) . . ?
H30a C30 O15 109.5 . . ?
H30b C30 O15 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 O15 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H8a C8 O2 109.5 . . ?
H8b C8 O2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 O2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H32a C32 O13 109.5 . . ?
H32b C32 O13 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 O13 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H53a C53 O5 109.5 . . ?
H53b C53 O5 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 O5 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
C11 C12 S1 126.8(3) . . ?
S2b C12 S1 113.5(2) . . ?
S2b C12 C11 119.5(3) . . ?
S2a C12 S1 109.5(2) . . ?
S2a C12 C11 122.7(3) . . ?
S2a C12 S2b 15.4(4) . . ?
C59 S3 C60 101.21(13) . . ?
C61 S4 C60 101.8(2) . . ?
H61a C61 S4 109.5 . . ?
H61b C61 S4 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 S4 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H2ba S2b C12 88.1(12) . . ?
H2bb S2b C12 110.8(14) . . ?
H2bb S2b H2ba 27.3(16) . . ?
C15 S2a C12 115.5(8) . . ?
H2a S2a C12 102.6(15) . . ?
H2a S2a C15 23.5(13) . . ?
H2ba S2a C12 102.8(16) . . ?
H2ba S2a C15 24.8(15) . . ?
H2ba S2a H2a 42.5(19) . . ?
H2bb S2a C12 133.5(19) . . ?
H2bb S2a C15 18.2(17) . . ?
H2bb S2a H2a 37(2) . . ?
H2bb S2a H2ba 35(2) . . ?
H2a C15 S2a 115(3) . . ?
H2ba C15 S2a 104(4) . . ?
H2ba C15 H2a 113(5) . . ?
H2bb C15 S2a 108(5) . . ?
H2bb C15 H2a 113(6) . . ?
H2bb C15 H2ba 103(6) . . ?
C15 H2a S2a 41(2) . . ?
H2ba H2a S2a 62(3) . . ?
H2ba H2a C15 31(3) . . ?
H2bb H2a S2a 59(3) . . ?
H2bb H2a C15 25(3) . . ?
H2bb H2a H2ba 48(3) . . ?
S2a H2ba S2b 5.0(5) . . ?
C15 H2ba S2b 55(3) . . ?
C15 H2ba S2a 51(3) . . ?
H2a H2ba S2b 81(3) . . ?
H2a H2ba S2a 76(3) . . ?
H2a H2ba C15 36(3) . . ?
H2bb H2ba S2b 69(4) . . ?
H2bb H2ba S2a 67(4) . . ?
H2bb H2ba C15 31(3) . . ?
H2bb H2ba H2a 57(4) . . ?
S2a H2bb S2b 7.3(5) . . ?
C15 H2bb S2b 62(5) . . ?
C15 H2bb S2a 54(5) . . ?
H2a H2bb S2b 90(4) . . ?
H2a H2bb S2a 84(4) . . ?
H2a H2bb C15 42(5) . . ?
H2ba H2bb S2b 83(4) . . ?
H2ba H2bb S2a 78(4) . . ?
H2ba H2bb C15 46(5) . . ?
H2ba H2bb H2a 75(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
O9 C72 C71 C70 179.5(3) . . . . ?
O9 C72 C73 O10 0.7(3) . . . . ?
O9 C72 C73 C74 -177.7(3) . . . . ?
O3 C3 C2 C1 -178.9(3) . . . . ?
O3 C3 C4 C5 178.5(3) . . . . ?
O3 C3 C4 O2 -4.1(3) . . . . ?
O10 C73 C72 C71 -177.9(3) . . . . ?
O10 C73 C74 O11 -0.4(3) . . . . ?
O10 C73 C74 C75 179.0(3) . . . . ?
C70 C71 C72 C73 -2.0(3) . . . . ?
C70 C79 C80 C90 88.1(3) . . . . ?
C70 C79 C80 C81 -92.9(3) . . . . ?
C70 C75 C74 O11 179.2(3) . . . . ?
C70 C75 C74 C73 -0.1(3) . . . . ?
C90 C83 C82 S7 65.6(2) . . . . ?
C90 C80 C79 O12 -91.1(3) . . . . ?
C90 C80 C81 S7 3.9(3) . . . . ?
C90 C80 C81 S8 -168.7(2) . . . . ?
C90 C84 C89 C88 176.7(3) . . . . ?
C90 C84 C85 C86 -176.9(3) . . . . ?
O11 C74 C73 C72 178.0(3) . . . . ?
C28 C29 C24 C25 -0.2(3) . . . . ?
C28 C29 C24 C33 180.0(3) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C28 C27 C26 O15 -178.5(3) . . . . ?
C28 C27 O14 C31 -113.0(3) . . . . ?
C71 C72 C73 C74 3.6(3) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C29 C24 C33 C34 -2.4(3) . . . . ?
C29 C24 C33 O16 -179.7(3) . . . . ?
C79 C80 C81 S7 -174.98(19) . . . . ?
C79 C80 C81 S8 12.4(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C26 O15 178.5(3) . . . . ?
C24 C33 C34 C46 -82.8(3) . . . . ?
C24 C33 C34 C35 101.5(3) . . . . ?
C27 C26 O15 C30 -157.2(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C2 C3 C4 O2 175.6(3) . . . . ?
C2 C1 C10 O4 14.9(3) . . . . ?
C2 C1 C10 C11 -168.5(3) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C72 C73 C74 C75 -2.6(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C17 C22 C21 C20 -0.4(4) . . . . ?
C17 C23 C14 C16 164.1(3) . . . . ?
C17 C23 C14 C13 -71.5(3) . . . . ?
C17 C23 C11 C10 -76.0(3) . . . . ?
C17 C23 C11 C12 101.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 O1 -179.1(3) . . . . ?
C3 C4 O2 C8 73.5(3) . . . . ?
C25 C26 O15 C30 24.2(4) . . . . ?
O4 C10 C1 C6 -160.7(3) . . . . ?
O4 C10 C11 C23 84.3(3) . . . . ?
O4 C10 C11 C12 -93.0(4) . . . . ?
C10 C1 C6 C5 173.6(3) . . . . ?
C10 C11 C23 C14 158.0(3) . . . . ?
C10 C11 C12 S1 176.9(2) . . . . ?
C10 C11 C12 S2b 1.9(3) . . . . ?
C10 C11 C12 S2a -15.8(6) . . . . ?
C46 C40 C45 C44 175.5(3) . . . . ?
C46 C40 C41 C42 -175.9(3) . . . . ?
C46 C34 C35 S5 -2.9(3) . . . . ?
C46 C34 C35 S6 176.3(2) . . . . ?
C46 C34 C33 O16 94.6(3) . . . . ?
C46 C37 C36 S5 -61.6(3) . . . . ?
C1 C6 C5 O1 -179.1(2) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C45 C40 C41 C42 0.8(3) . . . . ?
C45 C44 C43 C42 0.6(5) . . . . ?
C41 C42 C43 C44 -1.1(4) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C22 C21 C20 C19 1.2(5) . . . . ?
S1 C13 C14 C23 -61.7(3) . . . . ?
S1 C13 C14 C16 62.4(3) . . . . ?
S1 C12 C11 C23 -0.1(5) . . . . ?
O5 C49 C50 O6 -1.3(3) . . . . ?
O5 C49 C50 C51 179.2(3) . . . . ?
O5 C49 C48 C47 180.0(3) . . . . ?
O8 C69 C47 C52 1.2(3) . . . . ?
O8 C69 C47 C48 -177.3(3) . . . . ?
O8 C69 C56 C60 76.4(3) . . . . ?
O8 C69 C56 C57 -100.5(3) . . . . ?
C89 C84 C85 C86 0.4(3) . . . . ?
C89 C88 C87 C86 -0.7(4) . . . . ?
C63 C68 C67 C66 0.5(4) . . . . ?
C63 C57 C58 C62 -167.2(2) . . . . ?
C63 C57 C58 C59 70.0(2) . . . . ?
C63 C57 C56 C69 73.8(2) . . . . ?
C63 C57 C56 C60 -103.0(3) . . . . ?
C63 C64 C65 C66 -0.6(3) . . . . ?
O6 C50 C51 O7 1.3(3) . . . . ?
O6 C50 C51 C52 -178.1(3) . . . . ?
O6 C50 C49 C48 179.0(3) . . . . ?
C51 C50 C49 C48 -0.5(3) . . . . ?
C51 C52 C47 C69 -178.1(3) . . . . ?
C51 C52 C47 C48 0.4(3) . . . . ?
C68 C67 C66 C65 -0.1(4) . . . . ?
C14 C23 C11 C12 -24.9(3) . . . . ?
C85 C86 C87 C88 0.6(4) . . . . ?
C62 C58 C59 S3 -55.2(2) . . . . ?
C62 C58 C57 C56 65.5(3) . . . . ?
C58 C57 C56 C69 -161.4(2) . . . . ?
C58 C57 C56 C60 21.8(3) . . . . ?
C69 C47 C48 C49 178.9(3) . . . . ?
C69 C56 C60 S3 -174.4(2) . . . . ?
C69 C56 C60 S4 14.3(3) . . . . ?
C50 C49 C48 C47 -0.4(3) . . . . ?
C6 C5 O1 C7 -3.6(3) . . . . ?
C6 C5 C4 O2 -177.1(2) . . . . ?
C23 C11 C12 S2b -175.2(3) . . . . ?
C23 C11 C12 S2a 167.2(6) . . . . ?
O1 C5 C4 O2 3.4(3) . . . . ?
C5 C4 O2 C8 -109.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 16.326
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
