# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_liuzq201304_0m
_database_code_depnum_ccdc_archive 'CCDC 2062056'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Liu'
;Shandong University
China
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-29 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            'C50 H48 B2 N2 S3'
_chemical_formula_weight         794.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.28370(10)
_cell_length_b                   16.1677(3)
_cell_length_c                   16.6633(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0010(10)
_cell_angle_gamma                90
_cell_volume                     2228.63(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6266
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.10

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'

_exptl_special_details           
; 
  about 12 hours for data collection, with scale. 
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            19664
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5112
_reflns_number_gt                3689
_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)+(0.0726P)²+1.4421P] 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         5112
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.006
_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
C2 C 0.0869(3) 0.34398(15) 0.29029(14) 0.0474(6) Uani 1 1 d . . . . .
C3 C 0.3743(3) 0.46472(14) 0.44533(14) 0.0469(6) Uani 1 1 d . . . . .
C4 C 0.1916(3) 0.15644(15) 0.17022(14) 0.0475(6) Uani 1 1 d . . . . .
C5 C 0.2379(3) 0.07952(16) 0.31785(16) 0.0529(6) Uani 1 1 d . . . . .
H5 H 0.2497 0.0524 0.3670 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6480(3) 0.45990(15) 0.51413(15) 0.0535(6) Uani 1 1 d . . . . .
C7 C -0.1116(3) 0.29947(15) 0.16663(14) 0.0470(6) Uani 1 1 d . . . . .
C8 C 0.1158(3) 0.18947(14) 0.23651(14) 0.0431(5) Uani 1 1 d . . . . .
C9 C 0.2482(3) 0.43030(14) 0.38984(14) 0.0473(6) Uani 1 1 d . . . . .
C10 C 0.0131(3) 0.41602(17) 0.31059(17) 0.0615(7) Uani 1 1 d . . . . .
H10 H -0.0875 0.4321 0.2885 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1362(3) 0.14723(15) 0.31097(14) 0.0471(6) Uani 1 1 d . . . . .
C12 C 0.2958(3) 0.08881(16) 0.18081(16) 0.0537(6) Uani 1 1 d . . . . .
H12 H 0.3487 0.0689 0.1369 0.064 Uiso 1 1 calc R U . . .
C13 C -0.0927(3) 0.36486(16) 0.11131(15) 0.0526(6) Uani 1 1 d . . . . .
C14 C 0.1028(3) 0.46408(17) 0.36802(18) 0.0613(7) Uani 1 1 d . . . . .
H14 H 0.0659 0.5137 0.3886 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3224(3) 0.05075(16) 0.25452(17) 0.0559(6) Uani 1 1 d . . . . .
C16 C 0.5246(3) 0.42590(16) 0.46040(15) 0.0534(6) Uani 1 1 d . . . . .
C17 C -0.2582(3) 0.25594(18) 0.16360(16) 0.0603(7) Uani 1 1 d . . . . .
B2 B 0.0281(3) 0.27609(17) 0.23094(16) 0.0438(6) Uani 1 1 d . . . . .
C19 C -0.3624(4) 0.3386(2) 0.0511(2) 0.0767(9) Uani 1 1 d . . . . .
C20 C 0.0428(4) 0.16951(19) 0.38281(16) 0.0647(8) Uani 1 1 d . . . . .
H20A H -0.0337 0.1265 0.3926 0.097 Uiso 1 1 calc R U . . .
H20B H -0.0135 0.2207 0.3728 0.097 Uiso 1 1 calc R U . . .
H20C H 0.1161 0.1756 0.4290 0.097 Uiso 1 1 calc R U . . .
C21 C -0.3798(4) 0.2767(2) 0.1063(2) 0.0799(10) Uani 1 1 d . . . . .
H21 H -0.4765 0.2474 0.1054 0.096 Uiso 1 1 calc R U . . .
C22 C 0.0605(4) 0.41500(19) 0.10935(18) 0.0669(8) Uani 1 1 d . . . . .
H22A H 0.0600 0.4573 0.1498 0.100 Uiso 1 1 calc R U . . .
H22B H 0.0668 0.4402 0.0574 0.100 Uiso 1 1 calc R U . . .
H22C H 0.1521 0.3795 0.1196 0.100 Uiso 1 1 calc R U . . .
C23 C -0.2164(4) 0.38216(18) 0.05452(16) 0.0632(7) Uani 1 1 d . . . . .
H23 H -0.2018 0.4242 0.0175 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1690(4) 0.1927(2) 0.08665(16) 0.0663(8) Uani 1 1 d . . . . .
H24A H 0.0556 0.1975 0.0723 0.099 Uiso 1 1 calc R U . . .
H24B H 0.2188 0.1572 0.0490 0.099 Uiso 1 1 calc R U . . .
H24C H 0.2182 0.2465 0.0857 0.099 Uiso 1 1 calc R U . . .
C26 C -0.2904(4) 0.1876(2) 0.2217(2) 0.0912(12) Uani 1 1 d . . . . .
H26A H -0.1982 0.1516 0.2267 0.137 Uiso 1 1 calc R U . . .
H26B H -0.3834 0.1566 0.2024 0.137 Uiso 1 1 calc R U . . .
H26C H -0.3102 0.2108 0.2733 0.137 Uiso 1 1 calc R U . . .
C27 C 0.4391(4) -0.0205(2) 0.2657(2) 0.0809(9) Uani 1 1 d . . . . .
H27A H 0.4600 -0.0307 0.3220 0.121 Uiso 1 1 calc R U . . .
H27B H 0.5385 -0.0070 0.2416 0.121 Uiso 1 1 calc R U . . .
H27C H 0.3929 -0.0691 0.2406 0.121 Uiso 1 1 calc R U . . .
C30 C -0.4943(5) 0.3597(3) -0.0115(3) 0.1203(16) Uani 1 1 d . . . . .
H30A H -0.5486 0.3099 -0.0292 0.180 Uiso 1 1 calc R U . . .
H30B H -0.4477 0.3860 -0.0565 0.180 Uiso 1 1 calc R U . . .
H30C H -0.5705 0.3964 0.0113 0.180 Uiso 1 1 calc R U . . .
N25 N 0.5807(6) 0.3538(3) 0.4263(3) 0.0561(11) Uani 0.5 1 d . . P . .
N29 N 0.7953(5) 0.4122(3) 0.5176(3) 0.0536(10) Uani 0.5 1 d . . P . .
S0AA S 0.76286(19) 0.33388(9) 0.45920(10) 0.0666(4) Uani 0.5 1 d . . P . .
S1 S 0.27318(7) 0.33754(4) 0.34177(4) 0.0492(2) 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
C2 C10 1.366(4) . ?
C2 B2 1.539(3) . ?
C2 S1 1.729(2) . ?
C3 C16 1.405(4) . ?
C3 C6 1.410(3) 3_666 ?
C3 C9 1.468(3) . ?
C4 C12 1.398(4) . ?
C4 C8 1.404(3) . ?
C4 C24 1.514(4) . ?
C5 C15 1.377(4) . ?
C5 C11 1.383(4) . ?
C6 C3 1.410(3) 3_666 ?
C6 C16 1.433(3) . ?
C6 N29 1.442(5) . ?
C7 C17 1.402(3) . ?
C7 C13 1.417(4) . ?
C7 B2 1.581(3) . ?
C8 C11 1.418(3) . ?
C8 B2 1.578(4) . ?
C9 C14 1.355(4) . ?
C9 S1 1.718(2) . ?
C10 C14 1.413(3) . ?
C11 C20 1.503(4) . ?
C12 C15 1.381(4) . ?
C13 C23 1.387(4) . ?
C13 C22 1.507(4) . ?
C15 C27 1.509(4) . ?
C16 N25 1.387(5) . ?
C17 C21 1.392(4) . ?
C17 C26 1.503(4) . ?
C19 C21 1.373(5) . ?
C19 C23 1.398(4) . ?
C19 C30 1.510(4) . ?
N25 S0AA 1.611(5) . ?
N29 S0AA 1.611(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C2 B2 129.5(2) . . ?
C10 C2 S1 109.14(17) . . ?
B2 C2 S1 121.33(18) . . ?
C16 C3 C6 116.0(2) . 3_666 ?
C16 C3 C9 122.5(2) . . ?
C6 C3 C9 121.5(2) 3_666 . ?
C12 C4 C8 119.8(2) . . ?
C12 C4 C24 117.7(2) . . ?
C8 C4 C24 122.5(2) . . ?
C15 C5 C11 122.4(2) . . ?
C3 C6 C16 121.6(2) 3_666 . ?
C3 C6 N29 125.1(3) 3_666 . ?
C16 C6 N29 113.2(3) . . ?
C17 C7 C13 118.5(2) . . ?
C17 C7 B2 120.4(2) . . ?
C13 C7 B2 121.1(2) . . ?
C4 C8 C11 117.9(2) . . ?
C4 C8 B2 121.0(2) . . ?
C11 C8 B2 120.8(2) . . ?
C14 C9 C3 127.6(2) . . ?
C14 C9 S1 110.72(18) . . ?
C3 C9 S1 121.72(19) . . ?
C2 C10 C14 114.2(2) . . ?
C5 C11 C8 119.8(2) . . ?
C5 C11 C20 117.4(2) . . ?
C8 C11 C20 122.6(2) . . ?
C15 C12 C4 122.0(2) . . ?
C23 C13 C7 119.4(3) . . ?
C23 C13 C22 118.0(3) . . ?
C7 C13 C22 122.5(2) . . ?
C9 C14 C10 112.9(2) . . ?
C5 C15 C12 117.8(2) . . ?
C5 C15 C27 120.7(3) . . ?
C12 C15 C27 121.4(3) . . ?
N25 C16 C3 127.9(3) . . ?
N25 C16 C6 109.6(3) . . ?
C3 C16 C6 122.5(2) . . ?
C21 C17 C7 119.9(3) . . ?
C21 C17 C26 118.2(3) . . ?
C7 C17 C26 121.9(2) . . ?
C2 B2 C8 117.7(2) . . ?
C2 B2 C7 117.4(2) . . ?
C8 B2 C7 124.8(2) . . ?
C21 C19 C23 117.4(3) . . ?
C21 C19 C30 122.0(3) . . ?
C23 C19 C30 120.5(3) . . ?
C19 C21 C17 122.5(3) . . ?
C13 C23 C19 122.2(3) . . ?
C16 N25 S0AA 110.9(3) . . ?
C6 N29 S0AA 106.4(3) . . ?
N25 S0AA N29 99.9(2) . . ?
C9 S1 C2 93.02(12) . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_liuzq201316_0m
_database_code_depnum_ccdc_archive 'CCDC 2062057'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Liu'
;Shandong University
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H50 B2 S4, C7 H8'
_chemical_formula_sum            'C57 H58 B2 S4'
_chemical_formula_weight         892.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.1329(4)
_cell_length_b                   8.2168(2)
_cell_length_c                   19.5322(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.3421(13)
_cell_angle_gamma                90
_cell_volume                     2524.65(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3595
_reflns_number_total             5782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+0.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30(0.5) C27(0.5) H27(0.5) C26(0.5)
 C32(0.5) H32(0.5) C28(0.5) H28(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C9(H9), C13(H13), C15(H15), C22(H22), C23(H23), C29(H29),
 C30(H30), C27(H27), C32(H32), C28(H28)
5.b Fitted hexagon refined as free rotating group:
 C29(C30,C27,C26,C32,C28)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.04733(4) 0.26178(7) 0.23921(3) 0.05613(19) Uani 1 1 d . . . . .
S2 S 0.11324(4) 0.56365(9) 0.08615(3) 0.0645(2) Uani 1 1 d . . . . .
C1 C 0.05904(14) 0.4391(3) 0.12437(11) 0.0484(5) Uani 1 1 d . . . . .
C2 C -0.06884(14) -0.1260(3) 0.35605(12) 0.0574(6) Uani 1 1 d . . . . .
H2 H -0.116453 -0.133834 0.367541 0.069 Uiso 1 1 calc R U . . .
C3 C 0.27218(16) 0.3382(4) 0.62130(13) 0.0678(7) Uani 1 1 d . . . . .
C4 C 0.15326(17) -0.1084(3) 0.30747(16) 0.0698(7) Uani 1 1 d . . . . .
H4A H 0.182622 -0.006404 0.321481 0.105 Uiso 1 1 calc R U . . .
H4B H 0.137576 -0.126583 0.255133 0.105 Uiso 1 1 calc R U . . .
H4C H 0.189815 -0.194774 0.335328 0.105 Uiso 1 1 calc R U . . .
C5 C -0.01472(14) 0.0062(3) 0.38238(11) 0.0497(5) Uani 1 1 d . . . . .
C6 C 0.05881(14) 0.0197(3) 0.36686(11) 0.0464(5) Uani 1 1 d . . . . .
C7 C 0.17231(15) 0.4483(3) 0.25744(12) 0.0538(5) Uani 1 1 d . . . . .
H7 H 0.209447 0.519754 0.248708 0.065 Uiso 1 1 calc R U . . .
C8 C -0.03914(17) 0.1390(3) 0.42391(14) 0.0672(7) Uani 1 1 d . . . . .
H8A H 0.010057 0.171562 0.466657 0.101 Uiso 1 1 calc R U . . .
H8B H -0.081838 0.098749 0.439833 0.101 Uiso 1 1 calc R U . . .
H8C H -0.061108 0.230798 0.391566 0.101 Uiso 1 1 calc R U . . .
C9 C 0.27732(15) 0.1812(4) 0.59935(13) 0.0660(7) Uani 1 1 d . . . . .
H9 H 0.315636 0.110506 0.633425 0.079 Uiso 1 1 calc R U . . .
C10 C 0.16356(16) 0.3900(3) 0.49815(12) 0.0568(6) Uani 1 1 d . . . . .
C11 C 0.07410(14) -0.1045(3) 0.32395(12) 0.0506(5) Uani 1 1 d . . . . .
C12 C 0.0997(2) 0.5109(3) 0.44897(15) 0.0813(9) Uani 1 1 d . . . . .
H12A H 0.126907 0.582413 0.426371 0.122 Uiso 1 1 calc R U . . .
H12B H 0.077087 0.573398 0.478464 0.122 Uiso 1 1 calc R U . . .
H12C H 0.054276 0.453800 0.410762 0.122 Uiso 1 1 calc R U . . .
C13 C 0.01729(15) -0.2333(3) 0.29775(13) 0.0569(6) Uani 1 1 d . . . . .
H13 H 0.027898 -0.313227 0.268821 0.068 Uiso 1 1 calc R U . . .
C14 C 0.17019(14) 0.2296(3) 0.47478(11) 0.0487(5) Uani 1 1 d . . . . .
C15 C 0.21390(16) 0.4394(3) 0.57000(13) 0.0640(6) Uani 1 1 d . . . . .
H15 H 0.208142 0.545244 0.584224 0.077 Uiso 1 1 calc R U . . .
C16 C 0.23761(18) -0.0521(3) 0.51087(15) 0.0699(7) Uani 1 1 d . . . . .
H16A H 0.182494 -0.100964 0.486977 0.105 Uiso 1 1 calc R U . . .
H16B H 0.269451 -0.109334 0.556248 0.105 Uiso 1 1 calc R U . . .
H16C H 0.267180 -0.057697 0.478215 0.105 Uiso 1 1 calc R U . . .
C17 C 0.22774(14) 0.1230(3) 0.52833(12) 0.0531(5) Uani 1 1 d . . . . .
C18 C -0.1140(2) -0.3887(4) 0.2840(2) 0.0930(10) Uani 1 1 d . . . . .
H18A H -0.166816 -0.351190 0.246739 0.139 Uiso 1 1 calc R U . . .
H18B H -0.124261 -0.437700 0.324320 0.139 Uiso 1 1 calc R U . . .
H18C H -0.089099 -0.467588 0.262501 0.139 Uiso 1 1 calc R U . . .
C19 C 0.03225(14) 0.5480(3) -0.00077(11) 0.0498(5) Uani 1 1 d . . . . .
C20 C 0.32709(19) 0.3980(5) 0.69864(16) 0.1031(12) Uani 1 1 d . . . . .
H20A H 0.379253 0.441066 0.698813 0.155 Uiso 1 1 calc R U . . .
H20B H 0.339413 0.309190 0.733284 0.155 Uiso 1 1 calc R U . . .
H20C H 0.297495 0.481743 0.712981 0.155 Uiso 1 1 calc R U . . .
C21 C -0.05394(15) -0.2462(3) 0.31324(13) 0.0588(6) Uani 1 1 d . . . . .
C22 C 0.18713(15) 0.3828(3) 0.32758(12) 0.0550(6) Uani 1 1 d . . . . .
H22 H 0.234817 0.408659 0.370110 0.066 Uiso 1 1 calc R U . . .
C23 C -0.01741(15) 0.3896(3) 0.07276(12) 0.0571(6) Uani 1 1 d . . . . .
H23 H -0.055250 0.323260 0.083258 0.069 Uiso 1 1 calc R U . . .
C24 C 0.09738(14) 0.3963(2) 0.20280(11) 0.0470(5) Uani 1 1 d . . . . .
C25 C 0.12518(15) 0.2767(3) 0.32848(11) 0.0505(5) Uani 1 1 d . . . . .
B1 B 0.11839(16) 0.1732(3) 0.39180(13) 0.0476(6) Uani 1 1 d . . . . .
C29 C 0.0816(6) 0.1143(11) -0.0515(5) 0.186(6) Uani 0.5 1 d G U P A -1
H29 H 0.114833 0.158836 -0.074629 0.224 Uiso 0.5 1 calc R U P A -1
C30 C -0.0016(6) 0.0674(11) -0.0939(4) 0.157(4) Uani 0.5 1 d G U P A -1
H30 H -0.024093 0.080612 -0.145422 0.188 Uiso 0.5 1 calc R U P A -1
C27 C -0.0512(4) 0.0008(11) -0.0594(6) 0.141(4) Uani 0.5 1 d G U P A -1
H27 H -0.106899 -0.030525 -0.087744 0.169 Uiso 0.5 1 calc R U P A -1
C26 C -0.0176(6) -0.0189(11) 0.0176(6) 0.139(3) Uani 0.5 1 d G U P A -1
C32 C 0.0657(6) 0.0280(10) 0.0600(4) 0.157(5) Uani 0.5 1 d G U P A -1
H32 H 0.088146 0.014783 0.111521 0.188 Uiso 0.5 1 calc R U P A -1
C28 C 0.1153(4) 0.0946(10) 0.0255(5) 0.129(3) Uani 0.5 1 d G U P A -1
H28 H 0.170953 0.125921 0.053844 0.155 Uiso 0.5 1 calc R U P A -1
C31 C -0.0651(11) -0.089(2) 0.0475(10) 0.207(7) Uani 0.5 1 d . U P A -1
H31A H -0.121752 -0.101562 0.010356 0.311 Uiso 0.5 1 calc R U P A -1
H31B H -0.066553 -0.021910 0.087357 0.311 Uiso 0.5 1 calc R U P A -1
H31C H -0.041939 -0.193295 0.066745 0.311 Uiso 0.5 1 calc R U P A -1


_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 C24 1.716(2) . ?
S1 C25 1.730(2) . ?
S2 C1 1.737(2) . ?
S2 C19 1.720(2) . ?
C1 C23 1.361(3) . ?
C1 C24 1.451(3) . ?
C2 H2 0.9300 . ?
C2 C5 1.388(3) . ?
C2 C21 1.382(3) . ?
C3 C9 1.373(4) . ?
C3 C15 1.378(4) . ?
C3 C20 1.511(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C11 1.513(3) . ?
C5 C6 1.412(3) . ?
C5 C8 1.514(3) . ?
C6 C11 1.410(3) . ?
C6 B1 1.573(3) . ?
C7 H7 0.9300 . ?
C7 C22 1.398(3) . ?
C7 C24 1.373(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C17 1.393(3) . ?
C10 C12 1.508(3) . ?
C10 C14 1.415(3) . ?
C10 C15 1.385(3) . ?
C11 C13 1.391(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C21 1.373(3) . ?
C14 C17 1.420(3) . ?
C14 B1 1.578(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.503(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C21 1.513(3) . ?
C19 C19 1.368(4) 3_565 ?
C19 C23 1.422(3) 3_565 ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C25 1.379(3) . ?
C23 H23 0.9300 . ?
C25 B1 1.543(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C29 C28 1.3900 . ?
C30 H30 0.9300 . ?
C30 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 C32 1.3900 . ?
C26 C31 1.307(16) . ?
C32 H32 0.9300 . ?
C32 C28 1.3900 . ?
C28 H28 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C24 S1 C25 93.42(10) . . ?
C19 S2 C1 91.19(10) . . ?
C23 C1 S2 112.29(16) . . ?
C23 C1 C24 127.6(2) . . ?
C24 C1 S2 120.09(17) . . ?
C5 C2 H2 119.1 . . ?
C21 C2 H2 119.1 . . ?
C21 C2 C5 121.8(2) . . ?
C9 C3 C15 117.2(2) . . ?
C9 C3 C20 121.8(3) . . ?
C15 C3 C20 121.0(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C4 H4A 109.5 . . ?
C11 C4 H4B 109.5 . . ?
C11 C4 H4C 109.5 . . ?
C2 C5 C6 120.3(2) . . ?
C2 C5 C8 118.5(2) . . ?
C6 C5 C8 121.2(2) . . ?
C5 C6 B1 121.40(19) . . ?
C11 C6 C5 117.6(2) . . ?
C11 C6 B1 120.92(19) . . ?
C22 C7 H7 123.4 . . ?
C24 C7 H7 123.4 . . ?
C24 C7 C22 113.1(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9 118.5 . . ?
C3 C9 C17 123.0(2) . . ?
C17 C9 H9 118.5 . . ?
C14 C10 C12 122.6(2) . . ?
C15 C10 C12 117.1(2) . . ?
C15 C10 C14 120.2(2) . . ?
C6 C11 C4 122.4(2) . . ?
C13 C11 C4 117.5(2) . . ?
C13 C11 C6 120.1(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13 119.0 . . ?
C21 C13 C11 122.1(2) . . ?
C21 C13 H13 119.0 . . ?
C10 C14 C17 117.28(19) . . ?
C10 C14 B1 121.39(19) . . ?
C17 C14 B1 121.3(2) . . ?
C3 C15 C10 122.7(2) . . ?
C3 C15 H15 118.6 . . ?
C10 C15 H15 118.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C9 C17 C14 119.6(2) . . ?
C9 C17 C16 118.4(2) . . ?
C14 C17 C16 122.1(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
C19 C19 S2 111.4(2) 3_565 . ?
C19 C19 C23 113.6(2) 3_565 3_565 ?
C23 C19 S2 135.05(18) 3_565 . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 C18 121.3(2) . . ?
C13 C21 C2 118.1(2) . . ?
C13 C21 C18 120.5(2) . . ?
C7 C22 H22 122.8 . . ?
C25 C22 C7 114.4(2) . . ?
C25 C22 H22 122.8 . . ?
C1 C23 C19 111.6(2) . 3_565 ?
C1 C23 H23 124.2 . . ?
C19 C23 H23 124.2 3_565 . ?
C1 C24 S1 120.14(17) . . ?
C7 C24 S1 110.19(15) . . ?
C7 C24 C1 129.7(2) . . ?
C22 C25 S1 108.80(15) . . ?
C22 C25 B1 131.4(2) . . ?
B1 C25 S1 119.72(17) . . ?
C6 B1 C14 125.82(18) . . ?
C25 B1 C6 116.08(18) . . ?
C25 B1 C14 118.1(2) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C27 C30 C29 120.0 . . ?
C27 C30 H30 120.0 . . ?
C30 C27 H27 120.0 . . ?
C26 C27 C30 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 C32 120.0 . . ?
C31 C26 C27 118.0(11) . . ?
C31 C26 C32 121.9(11) . . ?
C26 C32 H32 120.0 . . ?
C28 C32 C26 120.0 . . ?
C28 C32 H32 120.0 . . ?
C29 C28 H28 120.0 . . ?
C32 C28 C29 120.0 . . ?
C32 C28 H28 120.0 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
S1 C25 B1 C6 19.9(3) . . . . ?
S1 C25 B1 C14 -159.62(17) . . . . ?
S2 C1 C23 C19 0.6(3) . . . 3_565 ?
S2 C1 C24 S1 -175.36(12) . . . . ?
S2 C1 C24 C7 4.7(3) . . . . ?
C1 S2 C19 C19 0.0(2) . . . 3_565 ?
C1 S2 C19 C23 -179.6(3) . . . 3_565 ?
C2 C5 C6 C11 0.3(3) . . . . ?
C2 C5 C6 B1 176.27(19) . . . . ?
C3 C9 C17 C14 1.4(4) . . . . ?
C3 C9 C17 C16 -178.9(2) . . . . ?
C4 C11 C13 C21 176.3(2) . . . . ?
C5 C2 C21 C13 0.8(3) . . . . ?
C5 C2 C21 C18 -179.2(2) . . . . ?
C5 C6 C11 C4 -176.4(2) . . . . ?
C5 C6 C11 C13 0.8(3) . . . . ?
C5 C6 B1 C14 62.9(3) . . . . ?
C5 C6 B1 C25 -116.6(2) . . . . ?
C6 C11 C13 C21 -1.1(3) . . . . ?
C7 C22 C25 S1 -0.4(3) . . . . ?
C7 C22 C25 B1 176.8(2) . . . . ?
C8 C5 C6 C11 -176.15(19) . . . . ?
C8 C5 C6 B1 -0.2(3) . . . . ?
C9 C3 C15 C10 -2.0(4) . . . . ?
C10 C14 C17 C9 -2.9(3) . . . . ?
C10 C14 C17 C16 177.5(2) . . . . ?
C10 C14 B1 C6 -127.0(2) . . . . ?
C10 C14 B1 C25 52.4(3) . . . . ?
C11 C6 B1 C14 -121.3(2) . . . . ?
C11 C6 B1 C25 59.2(3) . . . . ?
C11 C13 C21 C2 0.3(3) . . . . ?
C11 C13 C21 C18 -179.7(2) . . . . ?
C12 C10 C14 C17 -174.7(2) . . . . ?
C12 C10 C14 B1 7.6(4) . . . . ?
C12 C10 C15 C3 177.3(3) . . . . ?
C14 C10 C15 C3 0.4(4) . . . . ?
C15 C3 C9 C17 1.0(4) . . . . ?
C15 C10 C14 C17 2.0(3) . . . . ?
C15 C10 C14 B1 -175.8(2) . . . . ?
C17 C14 B1 C6 55.3(3) . . . . ?
C17 C14 B1 C25 -125.3(2) . . . . ?
C19 S2 C1 C23 -0.38(19) . . . . ?
C19 S2 C1 C24 178.19(19) . . . . ?
C20 C3 C9 C17 -179.7(2) . . . . ?
C20 C3 C15 C10 178.8(3) . . . . ?
C21 C2 C5 C6 -1.1(3) . . . . ?
C21 C2 C5 C8 175.4(2) . . . . ?
C22 C7 C24 S1 -1.5(3) . . . . ?
C22 C7 C24 C1 178.4(2) . . . . ?
C22 C25 B1 C6 -157.0(2) . . . . ?
C22 C25 B1 C14 23.5(4) . . . . ?
C23 C1 C24 S1 3.0(3) . . . . ?
C23 C1 C24 C7 -176.9(2) . . . . ?
C24 S1 C25 C22 -0.44(18) . . . . ?
C24 S1 C25 B1 -177.99(19) . . . . ?
C24 C1 C23 C19 -177.8(2) . . . 3_565 ?
C24 C7 C22 C25 1.2(3) . . . . ?
C25 S1 C24 C1 -178.80(18) . . . . ?
C25 S1 C24 C7 1.13(18) . . . . ?
B1 C6 C11 C4 7.6(3) . . . . ?
B1 C6 C11 C13 -175.24(19) . . . . ?
B1 C14 C17 C9 174.9(2) . . . . ?
B1 C14 C17 C16 -4.8(3) . . . . ?
C29 C30 C27 C26 0.0 . . . . ?
C30 C29 C28 C32 0.0 . . . . ?
C30 C27 C26 C32 0.0 . . . . ?
C30 C27 C26 C31 -177.0(12) . . . . ?
C27 C26 C32 C28 0.0 . . . . ?
C26 C32 C28 C29 0.0 . . . . ?
C28 C29 C30 C27 0.0 . . . . ?
C31 C26 C32 C28 176.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_liuzq201206_0m
_database_code_depnum_ccdc_archive 'CCDC 2062058'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Liu'
;Shandong University
China
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-29 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            'C30 H29 B S2'
_chemical_formula_weight         464.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.99790(10)
_cell_length_b                   11.7834(2)
_cell_length_c                   13.5026(2)
_cell_angle_alpha                96.2150(10)
_cell_angle_beta                 93.8950(10)
_cell_angle_gamma                100.2200(10)
_cell_volume                     1240.02(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.29

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.990
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'

_exptl_special_details           
; 
  Scan width 0.3° ω and φ, Crystal to detector distance 5.96 cm,
exposure time 45s,about 45 hours for data collection, with scale. 
;
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            19365
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         27.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.629
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5465
_reflns_number_gt                5043
_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          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.4922P] 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         5465
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
B025 B 0.87520(15) 0.24329(10) 0.30284(9) 0.0211(2) Uani 1 1 d . . . . .
C1 C 1.5999(11) 0.5799(7) 0.3004(6) 0.0371(17) Uani 0.319(2) 1 d . . P A 1
H1 H 1.6217 0.5726 0.3677 0.044 Uiso 0.319(2) 1 calc R U P A 1
S003 S 1.4333(2) 0.58092(17) 0.13297(14) 0.0275(4) Uani 0.319(2) 1 d . . P A 1
S002 S 1.63102(10) 0.57912(7) 0.33546(6) 0.02814(19) Uani 0.681(2) 1 d . . P A
2
C2 C 1.4711(4) 0.5768(3) 0.1634(3) 0.0312(8) Uani 0.681(2) 1 d . . P A 2
H2 H 1.3836 0.5657 0.1123 0.037 Uiso 0.681(2) 1 calc R U P A 2
C004 C 0.78903(13) 0.20878(9) 0.40029(8) 0.0207(2) Uani 1 1 d . . . . .
C005 C 1.74290(16) 0.62591(10) 0.23947(10) 0.0289(2) Uani 1 1 d . . . . .
C006 C 0.81988(13) 0.17351(9) 0.19543(8) 0.0214(2) Uani 1 1 d . . . . .
C007 C 1.02518(14) 0.34794(10) 0.31544(8) 0.0235(2) Uani 1 1 d . . . . .
C008 C 0.61338(14) 0.20927(9) 0.40707(8) 0.0230(2) Uani 1 1 d . . . . .
C009 C 0.88078(14) 0.17729(10) 0.48329(8) 0.0232(2) Uani 1 1 d . . . . .
C010 C 0.79813(15) 0.14756(10) 0.56701(9) 0.0268(2) Uani 1 1 d . . . . .
H010 H 0.8601 0.1251 0.6199 0.032 Uiso 1 1 calc R U . . .
C011 C 0.71505(15) 0.15957(11) 0.02009(9) 0.0285(2) Uani 1 1 d . . . . .
H011 H 0.6712 0.1941 -0.0322 0.034 Uiso 1 1 calc R U . . .
C012 C 0.62678(15) 0.15029(10) 0.57427(9) 0.0272(2) Uani 1 1 d . . . . .
C013 C 0.53675(14) 0.18191(10) 0.49286(9) 0.0261(2) Uani 1 1 d . . . . .
H013 H 0.4218 0.1848 0.4961 0.031 Uiso 1 1 calc R U . . .
C014 C 0.83799(15) 0.05583(10) 0.17769(9) 0.0255(2) Uani 1 1 d . . . . .
C015 C 1.44269(14) 0.55020(10) 0.25604(9) 0.0250(2) Uani 1 1 d . . . . .
C016 C 1.06782(14) 0.16885(11) 0.48485(10) 0.0298(3) Uani 1 1 d . . . . .
H01A H 1.0815 0.0922 0.4973 0.045 Uiso 1 1 calc R U . . .
H01B H 1.1320 0.2248 0.5368 0.045 Uiso 1 1 calc R U . . .
H01C H 1.1085 0.1842 0.4215 0.045 Uiso 1 1 calc R U . . .
C017 C 1.64768(15) 0.62414(10) 0.14791(10) 0.0284(2) Uani 1 1 d . . . . .
C018 C 1.08960(16) 0.42358(10) 0.40035(9) 0.0285(2) Uani 1 1 d . . . . .
H018 H 1.0393 0.4210 0.4604 0.034 Uiso 1 1 calc R U . . .
C019 C 1.28822(14) 0.49126(10) 0.29411(9) 0.0249(2) Uani 1 1 d . . . . .
C020 C 1.23677(16) 0.50463(10) 0.38920(9) 0.0297(3) Uani 1 1 d . . . . .
H020 H 1.2928 0.5607 0.4401 0.036 Uiso 1 1 calc R U . . .
C021 C 0.73649(16) 0.04514(11) 0.00242(9) 0.0303(3) Uani 1 1 d . . . . .
C022 C 0.50333(15) 0.24148(12) 0.32286(10) 0.0324(3) Uani 1 1 d . . . . .
H02A H 0.5477 0.3193 0.3104 0.049 Uiso 1 1 calc R U . . .
H02B H 0.3887 0.2368 0.3413 0.049 Uiso 1 1 calc R U . . .
H02C H 0.5038 0.1888 0.2635 0.049 Uiso 1 1 calc R U . . .
C023 C 0.75731(14) 0.22448(10) 0.11393(9) 0.0243(2) Uani 1 1 d . . . . .
C024 C 0.90814(18) -0.00555(11) 0.25910(10) 0.0338(3) Uani 1 1 d . . . . .
H02D H 1.0271 0.0263 0.2755 0.051 Uiso 1 1 calc R U . . .
H02E H 0.8943 -0.0870 0.2362 0.051 Uiso 1 1 calc R U . . .
H02F H 0.8476 0.0050 0.3174 0.051 Uiso 1 1 calc R U . . .
C026 C 0.53934(19) 0.11907(13) 0.66570(11) 0.0393(3) Uani 1 1 d . . . . .
H02G H 0.4848 0.0388 0.6552 0.059 Uiso 1 1 calc R U . . .
H02H H 0.4554 0.1668 0.6776 0.059 Uiso 1 1 calc R U . . .
H02I H 0.6222 0.1318 0.7226 0.059 Uiso 1 1 calc R U . . .
C027 C 0.72797(17) 0.34815(11) 0.12462(10) 0.0327(3) Uani 1 1 d . . . . .
H02J H 0.6083 0.3483 0.1125 0.049 Uiso 1 1 calc R U . . .
H02K H 0.7893 0.3900 0.0771 0.049 Uiso 1 1 calc R U . . .
H02L H 0.7677 0.3848 0.1911 0.049 Uiso 1 1 calc R U . . .
C028 C 1.72991(19) 0.65726(11) 0.06480(11) 0.0370(3) Uani 1 1 d . . . . .
H028 H 1.6674 0.6583 0.0044 0.044 Uiso 1 1 calc R U . . .
C029 C 0.79842(16) -0.00490(11) 0.08237(9) 0.0306(3) Uani 1 1 d . . . . .
H029 H 0.8139 -0.0815 0.0718 0.037 Uiso 1 1 calc R U . . .
C030 C 1.9050(2) 0.68837(12) 0.07369(12) 0.0440(3) Uani 1 1 d . . . . .
H030 H 1.9610 0.7100 0.0186 0.053 Uiso 1 1 calc R U . . .
C031 C 1.92109(17) 0.65748(11) 0.24761(12) 0.0384(3) Uani 1 1 d . . . . .
H031 H 1.9848 0.6579 0.3079 0.046 Uiso 1 1 calc R U . . .
C032 C 1.99937(17) 0.68785(12) 0.16430(13) 0.0442(4) Uani 1 1 d . . . . .
H032 H 2.1176 0.7085 0.1684 0.053 Uiso 1 1 calc R U . . .
C033 C 0.6935(2) -0.02329(14) -0.10009(10) 0.0432(3) Uani 1 1 d . . . . .
H03A H 0.5763 -0.0245 -0.1218 0.065 Uiso 1 1 calc R U . . .
H03B H 0.7112 -0.1014 -0.0972 0.065 Uiso 1 1 calc R U . . .
H03C H 0.7656 0.0125 -0.1464 0.065 Uiso 1 1 calc R U . . .
S001 S 1.15344(3) 0.37971(2) 0.22001(2) 0.02405(9) 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
B025 C007 1.5461(16) . ?
B025 C006 1.5814(16) . ?
B025 C004 1.5847(16) . ?
C1 C015 1.326(9) . ?
C1 C005 1.511(8) . ?
C1 H1 0.9300 . ?
S003 C017 1.691(2) . ?
S003 C015 1.738(2) . ?
S002 C005 1.7093(15) . ?
S002 C015 1.7476(14) . ?
C2 C015 1.347(4) . ?
C2 C017 1.461(4) . ?
C2 H2 0.9300 . ?
C004 C008 1.4150(15) . ?
C004 C009 1.4168(15) . ?
C005 C031 1.4011(18) . ?
C005 C017 1.4034(18) . ?
C006 C023 1.4133(15) . ?
C006 C014 1.4160(15) . ?
C007 C018 1.3820(16) . ?
C007 S001 1.7322(11) . ?
C008 C013 1.3888(16) . ?
C008 C022 1.5125(15) . ?
C009 C010 1.3938(16) . ?
C009 C016 1.5156(15) . ?
C010 C012 1.3864(17) . ?
C010 H010 0.9300 . ?
C011 C021 1.3865(18) . ?
C011 C023 1.3946(16) . ?
C011 H011 0.9300 . ?
C012 C013 1.3935(17) . ?
C012 C026 1.5077(17) . ?
C013 H013 0.9300 . ?
C014 C029 1.3905(17) . ?
C014 C024 1.5095(16) . ?
C015 C019 1.4601(16) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 C028 1.3958(19) . ?
C018 C020 1.4059(17) . ?
C018 H018 0.9300 . ?
C019 C020 1.3761(17) . ?
C019 S001 1.7196(11) . ?
C020 H020 0.9300 . ?
C021 C029 1.3882(18) . ?
C021 C033 1.5099(17) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 C027 1.5099(16) . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 H02F 0.9600 . ?
C026 H02G 0.9600 . ?
C026 H02H 0.9600 . ?
C026 H02I 0.9600 . ?
C027 H02J 0.9600 . ?
C027 H02K 0.9600 . ?
C027 H02L 0.9600 . ?
C028 C030 1.376(2) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C030 C032 1.395(2) . ?
C030 H030 0.9300 . ?
C031 C032 1.374(2) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?

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
C007 B025 C006 119.06(10) . . ?
C007 B025 C004 117.58(10) . . ?
C006 B025 C004 123.32(9) . . ?
C015 C1 C005 118.7(5) . . ?
C015 C1 H1 120.6 . . ?
C005 C1 H1 120.6 . . ?
C017 S003 C015 87.97(10) . . ?
C005 S002 C015 89.92(7) . . ?
C015 C2 C017 116.0(2) . . ?
C015 C2 H2 122.0 . . ?
C017 C2 H2 122.0 . . ?
C008 C004 C009 117.26(10) . . ?
C008 C004 B025 119.93(9) . . ?
C009 C004 B025 122.81(9) . . ?
C031 C005 C017 120.50(12) . . ?
C031 C005 C1 140.2(3) . . ?
C017 C005 C1 99.1(3) . . ?
C031 C005 S002 122.98(11) . . ?
C017 C005 S002 116.39(10) . . ?
C023 C006 C014 117.60(10) . . ?
C023 C006 B025 122.83(10) . . ?
C014 C006 B025 119.54(10) . . ?
C018 C007 B025 128.87(10) . . ?
C018 C007 S001 108.73(8) . . ?
B025 C007 S001 122.20(8) . . ?
C013 C008 C004 120.67(10) . . ?
C013 C008 C022 117.64(10) . . ?
C004 C008 C022 121.68(10) . . ?
C010 C009 C004 120.29(10) . . ?
C010 C009 C016 116.72(10) . . ?
C004 C009 C016 122.94(10) . . ?
C012 C010 C009 122.33(11) . . ?
C012 C010 H010 118.8 . . ?
C009 C010 H010 118.8 . . ?
C021 C011 C023 121.93(11) . . ?
C021 C011 H011 119.0 . . ?
C023 C011 H011 119.0 . . ?
C010 C012 C013 117.37(11) . . ?
C010 C012 C026 121.79(11) . . ?
C013 C012 C026 120.83(11) . . ?
C008 C013 C012 122.05(10) . . ?
C008 C013 H013 119.0 . . ?
C012 C013 H013 119.0 . . ?
C029 C014 C006 120.22(11) . . ?
C029 C014 C024 118.05(11) . . ?
C006 C014 C024 121.66(10) . . ?
C1 C015 C019 129.2(3) . . ?
C2 C015 C019 130.20(17) . . ?
C1 C015 S003 111.8(3) . . ?
C019 C015 S003 118.86(10) . . ?
C2 C015 S002 111.67(16) . . ?
C019 C015 S002 117.72(9) . . ?
C009 C016 H01A 109.5 . . ?
C009 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
C009 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C028 C017 C005 120.03(12) . . ?
C028 C017 C2 133.79(18) . . ?
C005 C017 C2 106.04(17) . . ?
C028 C017 S003 117.68(12) . . ?
C005 C017 S003 122.28(12) . . ?
C007 C018 C020 115.00(11) . . ?
C007 C018 H018 122.5 . . ?
C020 C018 H018 122.5 . . ?
C020 C019 C015 128.57(11) . . ?
C020 C019 S001 111.00(9) . . ?
C015 C019 S001 120.15(9) . . ?
C019 C020 C018 112.09(11) . . ?
C019 C020 H020 124.0 . . ?
C018 C020 H020 124.0 . . ?
C011 C021 C029 117.77(11) . . ?
C011 C021 C033 121.32(12) . . ?
C029 C021 C033 120.91(12) . . ?
C008 C022 H02A 109.5 . . ?
C008 C022 H02B 109.5 . . ?
H02A C022 H02B 109.5 . . ?
C008 C022 H02C 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C011 C023 C006 120.33(11) . . ?
C011 C023 C027 117.36(10) . . ?
C006 C023 C027 122.28(10) . . ?
C014 C024 H02D 109.5 . . ?
C014 C024 H02E 109.5 . . ?
H02D C024 H02E 109.5 . . ?
C014 C024 H02F 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C012 C026 H02G 109.5 . . ?
C012 C026 H02H 109.5 . . ?
H02G C026 H02H 109.5 . . ?
C012 C026 H02I 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C023 C027 H02J 109.5 . . ?
C023 C027 H02K 109.5 . . ?
H02J C027 H02K 109.5 . . ?
C023 C027 H02L 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
C030 C028 C017 118.96(13) . . ?
C030 C028 H028 120.5 . . ?
C017 C028 H028 120.5 . . ?
C021 C029 C014 122.12(11) . . ?
C021 C029 H029 118.9 . . ?
C014 C029 H029 118.9 . . ?
C028 C030 C032 120.81(13) . . ?
C028 C030 H030 119.6 . . ?
C032 C030 H030 119.6 . . ?
C032 C031 C005 118.38(13) . . ?
C032 C031 H031 120.8 . . ?
C005 C031 H031 120.8 . . ?
C031 C032 C030 121.30(13) . . ?
C031 C032 H032 119.4 . . ?
C030 C032 H032 119.4 . . ?
C021 C033 H03A 109.5 . . ?
C021 C033 H03B 109.5 . . ?
H03A C033 H03B 109.5 . . ?
C021 C033 H03C 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C019 S001 C007 93.18(5) . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.273
_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_210125h_sq
_database_code_depnum_ccdc_archive 'CCDC 2062059'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Liu'
;Shandong University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 B2 S4'
_chemical_formula_sum            'C54 H52 B2 S4'
_chemical_formula_weight         850.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.4881(14)
_cell_length_b                   15.1359(5)
_cell_length_c                   8.0769(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.305(3)
_cell_angle_gamma                90
_cell_volume                     5190.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5206
_cell_measurement_temperature    297.15
_cell_measurement_theta_max      74.6720
_cell_measurement_theta_min      4.1380
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            16352
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.736
_diffrn_reflns_theta_min         4.165
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 174.00   1.00   11.02    --  106.49  19.00  30.00   80
  2  ω     95.00 178.00   1.00   11.02    --  106.49 125.00 -90.00   83
  3  ω    153.00 178.00   1.00   11.02    --  106.49  96.00-161.00   25
  4  ω    153.00 178.00   1.00   11.02    --  106.49  38.00-150.00   25
  5  ω    115.00 141.00   1.00   11.02    --  106.49  96.00-161.00   26
  6  ω     93.00 139.00   1.00   11.02    --  106.49  38.00-150.00   46
  7  ω     34.00 105.00   1.00   11.02    --  106.49 -77.00 -30.00   71
  8  ω     39.00  99.00   1.00   11.02    --  106.49 -96.00  89.00   60
  9  ω     46.00 102.00   1.00   11.02    --  106.49 -77.00 150.00   56
 10  ω     35.00  65.00   1.00   11.02    --  106.49 -57.00   0.00   30
 11  ω     37.00  66.00   1.00   11.02    --  106.49 -57.00 -90.00   29
 12  ω     16.00  65.00   1.00    0.70    --   48.45 -96.00  89.00   49
 13  ω    -26.00  27.00   1.00    0.70    --  -48.45  19.00 -60.00   53
 14  ω     -5.00  24.00   1.00    0.70    --  -48.45  96.00-161.00   29
 15  ω    -43.00 -13.00   1.00   11.02    --  -86.25  38.00-150.00   30
 16  ω    -49.00 -24.00   1.00   11.02    --  -86.25  96.00-161.00   25
 17  ω    -74.00 -10.00   1.00    0.70    --  -48.45  96.00-161.00   64
 18  ω    -40.00 -14.00   1.00   11.02    --  -86.25  38.00  30.00   26
 19  ω    -66.00 -14.00   1.00   11.02    --  -86.25  57.00 150.00   52
 20  ω   -146.00-121.00   1.00   11.02    --  -86.25 -96.00  89.00   25
 21  ω   -120.00 -73.00   1.00    0.70    --  -48.45-125.00-150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4218
_reflns_number_total             5105
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.9222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.1977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B,H10C} of C10, {H13A,H13B,H13C} of C13, {H15A,
  H15B,H15C} of C15
 At 1.5 times of:
  {H2A,H2B,H2C} of C2, {H3A,H3B,H3C} of C3, {H24A,H24B,H24C} of C24
2. Restrained distances
 S2-C1 \\sim S2A-C1
 with sigma of 0.02
 S2-C7 \\sim S2A-C7A
 with sigma of 0.02
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C8-C17 \\sim C8A-C17A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C17 \\sim C7A-C17A
 with sigma of 0.02
 C1-C11 \\sim C1-C11A
 with sigma of 0.02
 C1-C8 \\sim C1-C8A
 with sigma of 0.04
 C8-C11 \\sim C8A-C11A
 with sigma of 0.02
 S2-C8 \\sim S2A-C8A
 with sigma of 0.04
 S2-C17 \\sim S2A-C17A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S2A)=Sof(C7A)=Sof(C8A)=Sof(C11A)=Sof(H11A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(S2)=Sof(C7)=Sof(C8)=Sof(C11)=Sof(H11)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Riding coordinates:
 C6(H6), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C19(H19), C21(H21), C25(H25), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C11A(H11A), C17(H17), C17A(H17A), C20(H20)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39830(3) 0.68614(7) 0.58477(15) 0.0711(3) Uani 1 1 d . . . . .
S2 S 0.45574(4) 0.64573(9) 0.85382(18) 0.0713(5) Uani 0.893(5) 1 d D . P A 1
S2A S 0.4409(5) 0.4476(10) 0.791(3) 0.098(7) Uani 0.107(5) 1 d D . P A 2
C1 C 0.43236(11) 0.5608(3) 0.7636(5) 0.0656(9) Uani 1 1 d D . . . .
C2 C 0.34033(14) 0.7193(5) -0.0280(6) 0.108(2) Uani 1 1 d . . . . .
H2A H 0.334185 0.713078 -0.143120 0.162 Uiso 1 1 calc R U . . .
H2B H 0.358932 0.684923 -0.003836 0.162 Uiso 1 1 calc R U . . .
H2C H 0.344589 0.780350 -0.003845 0.162 Uiso 1 1 calc R U . . .
C3 C 0.41145(12) 0.7618(3) 0.1905(7) 0.0869(16) Uani 1 1 d . . . . .
H3A H 0.430770 0.759147 0.256094 0.130 Uiso 1 1 calc R U . . .
H3B H 0.415983 0.774486 0.077452 0.130 Uiso 1 1 calc R U . . .
H3C H 0.400779 0.705985 0.195919 0.130 Uiso 1 1 calc R U . . .
C4 C 0.29079(13) 0.6534(3) 0.3364(6) 0.0839(12) Uani 1 1 d . . . . .
C5 C 0.31392(13) 0.6871(3) 0.0773(6) 0.0803(12) Uani 1 1 d . . . . .
C6 C 0.28678(14) 0.6577(4) -0.0034(7) 0.0944(14) Uani 1 1 d . . . . .
H6 H 0.285111 0.660259 -0.118519 0.113 Uiso 1 1 d R U . . .
C7 C 0.48223(17) 0.5697(3) 0.9423(11) 0.0623(10) Uani 0.893(5) 1 d D . P A 1
C7A C 0.4746(18) 0.472(3) 0.914(14) 0.09(2) Uani 0.107(5) 1 d D . P A 2
C8 C 0.47290(18) 0.4815(3) 0.9048(12) 0.0632(16) Uani 0.893(5) 1 d D . P A 1
C8A C 0.4787(18) 0.565(3) 0.929(15) 0.096(6) Uani 0.107(5) 1 d D U P A 2
C9 C 0.26101(14) 0.6289(4) 0.0781(8) 0.0958(14) Uani 1 1 d . . . . .
C10 C 0.29036(15) 0.6491(5) 0.5248(7) 0.1099(19) Uani 1 1 d . . . . .
H10A H 0.311300 0.660678 0.568727 0.132 Uiso 1 1 d R U . . .
H10B H 0.276160 0.692468 0.565777 0.132 Uiso 1 1 d R U . . .
H10C H 0.283920 0.591328 0.558797 0.132 Uiso 1 1 d R U . . .
C11 C 0.4450(2) 0.4811(4) 0.8042(11) 0.0721(14) Uani 0.893(5) 1 d D . P A 1
H11 H 0.435674 0.428589 0.767583 0.087 Uiso 0.893(5) 1 calc R U P A 1
C11A C 0.4535(13) 0.611(3) 0.851(9) 0.11(2) Uani 0.107(5) 1 d D . P A 2
H11A H 0.451444 0.672085 0.858127 0.138 Uiso 0.107(5) 1 calc R U P A 2
C12 C 0.40569(11) 0.5812(3) 0.6559(5) 0.0658(9) Uani 1 1 d . . . . .
C13 C 0.39431(15) 1.0852(3) 0.2675(7) 0.0940(16) Uani 1 1 d . . . . .
H13A H 0.406966 1.104332 0.361748 0.113 Uiso 1 1 d R U . . .
H13B H 0.376496 1.124002 0.252028 0.113 Uiso 1 1 d R U . . .
H13C H 0.406576 1.086442 0.170498 0.113 Uiso 1 1 d R U . . .
C14 C 0.38291(11) 0.9919(3) 0.2907(5) 0.0677(10) Uani 1 1 d . . . . .
C15 C 0.31342(13) 0.8750(4) 0.4683(8) 0.0993(18) Uani 1 1 d . . . . .
H15A H 0.317930 0.857081 0.580815 0.119 Uiso 1 1 d R U . . .
H15B H 0.302050 0.929751 0.467155 0.119 Uiso 1 1 d R U . . .
H15C H 0.301010 0.830461 0.412035 0.119 Uiso 1 1 d R U . . .
C16 C 0.36123(10) 0.8155(3) 0.3248(5) 0.0633(9) Uani 1 1 d . . . . .
C17 C 0.50931(18) 0.5888(3) 1.0378(11) 0.0650(14) Uani 0.893(5) 1 d D . P A 1
H17 H 0.515157 0.646700 1.061827 0.078 Uiso 0.893(5) 1 calc R U P A 1
C17A C 0.4957(18) 0.412(4) 0.984(14) 0.11(3) Uani 0.107(5) 1 d D . P A 2
H17A H 0.491643 0.351889 0.969264 0.133 Uiso 0.107(5) 1 calc R U P A 2
C18 C 0.39055(11) 0.8341(3) 0.2569(6) 0.0673(10) Uani 1 1 d . . . . .
C19 C 0.26355(14) 0.6271(4) 0.2469(8) 0.0966(14) Uani 1 1 d . . . . .
H19 H 0.246482 0.607727 0.305816 0.116 Uiso 1 1 d R U . . .
C20 C 0.38369(12) 0.5235(3) 0.5853(6) 0.0773(11) Uani 1 1 d . . . . .
H20 H 0.383523 0.463279 0.607997 0.093 Uiso 1 1 calc R U . . .
C21 C 0.35504(11) 0.9739(3) 0.3640(5) 0.0699(10) Uani 1 1 d . . . . .
H21 H 0.342661 1.020154 0.400236 0.084 Uiso 1 1 d R U . . .
C22 C 0.31688(11) 0.6858(3) 0.2526(6) 0.0704(9) Uani 1 1 d . . . . .
C23 C 0.36637(11) 0.6538(3) 0.4599(5) 0.0681(10) Uani 1 1 d . . . . .
C24 C 0.23090(17) 0.6006(5) -0.0170(10) 0.137(3) Uani 1 1 d . . . . .
H24A H 0.216627 0.574689 0.058385 0.206 Uiso 1 1 calc R U . . .
H24B H 0.235948 0.557976 -0.099941 0.206 Uiso 1 1 calc R U . . .
H24C H 0.221197 0.651197 -0.069254 0.206 Uiso 1 1 calc R U . . .
C25 C 0.40029(11) 0.9208(3) 0.2391(6) 0.0710(11) Uani 1 1 d . . . . .
H25 H 0.419328 0.931225 0.189748 0.085 Uiso 1 1 d R U . . .
C26 C 0.34379(11) 0.8888(3) 0.3813(5) 0.0670(10) Uani 1 1 d . . . . .
C27 C 0.36203(13) 0.5638(3) 0.4781(6) 0.0762(11) Uani 1 1 d . . . . .
H27 H 0.346334 0.533244 0.418522 0.091 Uiso 1 1 d R U . . .
B1 B 0.34755(13) 0.7186(3) 0.3436(6) 0.0647(9) 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 C12 1.714(4) . ?
S1 C23 1.728(5) . ?
S2 C1 1.764(5) . ?
S2 C7 1.743(6) . ?
S2A C1 1.763(14) . ?
S2A C7A 1.75(2) . ?
C1 C11 1.355(8) . ?
C1 C11A 1.35(2) . ?
C1 C12 1.434(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C5 1.516(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C18 1.521(6) . ?
C4 C10 1.524(7) . ?
C4 C19 1.398(8) . ?
C4 C22 1.410(6) . ?
C5 C6 1.375(7) . ?
C5 C22 1.417(6) . ?
C6 H6 0.9304 . ?
C6 C9 1.372(8) . ?
C7 C8 1.420(6) . ?
C7 C17 1.389(10) . ?
C7A C8A 1.420(18) . ?
C7A C17A 1.39(2) . ?
C8 C11 1.411(9) . ?
C8 C17 1.375(7) 5_667 ?
C8A C11A 1.41(2) . ?
C8A C17A 1.32(6) 5_667 ?
C9 C19 1.363(8) . ?
C9 C24 1.527(8) . ?
C10 H10A 0.9607 . ?
C10 H10B 0.9598 . ?
C10 H10C 0.9592 . ?
C11 H11 0.9300 . ?
C11A H11A 0.9300 . ?
C12 C20 1.385(7) . ?
C13 H13A 0.9589 . ?
C13 H13B 0.9622 . ?
C13 H13C 0.9587 . ?
C13 C14 1.506(6) . ?
C14 C21 1.372(6) . ?
C14 C25 1.380(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9593 . ?
C15 H15C 0.9589 . ?
C15 C26 1.509(6) . ?
C16 C18 1.409(6) . ?
C16 C26 1.419(5) . ?
C16 B1 1.588(6) . ?
C17 H17 0.9300 . ?
C17A H17A 0.9300 . ?
C18 C25 1.385(6) . ?
C19 H19 0.9308 . ?
C20 H20 0.9300 . ?
C20 C27 1.380(7) . ?
C21 H21 0.9296 . ?
C21 C26 1.384(6) . ?
C22 B1 1.552(7) . ?
C23 C27 1.383(6) . ?
C23 B1 1.557(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9295 . ?
C27 H27 0.9298 . ?

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
C12 S1 C23 93.5(2) . . ?
C7 S2 C1 91.8(2) . . ?
C7A S2A C1 91.4(14) . . ?
C11 C1 S2 109.8(5) . . ?
C11 C1 C12 129.3(5) . . ?
C11A C1 S2A 110.7(19) . . ?
C11A C1 C12 133.3(19) . . ?
C12 C1 S2 120.8(3) . . ?
C12 C1 S2A 116.0(8) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 C3 H3A 109.5 . . ?
C18 C3 H3B 109.5 . . ?
C18 C3 H3C 109.5 . . ?
C19 C4 C10 117.5(5) . . ?
C19 C4 C22 120.1(5) . . ?
C22 C4 C10 122.4(5) . . ?
C6 C5 C2 117.6(5) . . ?
C6 C5 C22 120.5(5) . . ?
C22 C5 C2 121.9(5) . . ?
C5 C6 H6 119.3 . . ?
C9 C6 C5 123.1(5) . . ?
C9 C6 H6 117.5 . . ?
C8 C7 S2 111.3(5) . . ?
C17 C7 S2 126.6(4) . . ?
C17 C7 C8 122.1(6) . . ?
C8A C7A S2A 110.8(18) . . ?
C17A C7A S2A 126(3) . . ?
C17A C7A C8A 123(3) . . ?
C11 C8 C7 110.4(5) . . ?
C17 C8 C7 120.6(6) 5_667 . ?
C17 C8 C11 128.9(6) 5_667 . ?
C11A C8A C7A 111(2) . . ?
C17A C8A C7A 114(5) 5_667 . ?
C17A C8A C11A 135(5) 5_667 . ?
C6 C9 C24 121.1(6) . . ?
C19 C9 C6 117.0(6) . . ?
C19 C9 C24 121.9(6) . . ?
C4 C10 H10A 108.2 . . ?
C4 C10 H10B 110.4 . . ?
C4 C10 H10C 109.9 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
C1 C11 C8 116.7(6) . . ?
C1 C11 H11 121.6 . . ?
C8 C11 H11 121.6 . . ?
C1 C11A C8A 116(2) . . ?
C1 C11A H11A 122.2 . . ?
C8A C11A H11A 122.2 . . ?
C1 C12 S1 122.2(3) . . ?
C20 C12 S1 109.5(4) . . ?
C20 C12 C1 128.2(4) . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.7 . . ?
H13B C13 H13C 109.4 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 108.0 . . ?
C21 C14 C13 121.8(4) . . ?
C21 C14 C25 117.2(4) . . ?
C25 C14 C13 121.0(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.6 . . ?
H15B C15 H15C 109.6 . . ?
C26 C15 H15A 109.8 . . ?
C26 C15 H15B 108.4 . . ?
C26 C15 H15C 109.9 . . ?
C18 C16 C26 116.8(4) . . ?
C18 C16 B1 123.7(4) . . ?
C26 C16 B1 119.5(4) . . ?
C7 C17 H17 121.4 . . ?
C8 C17 C7 117.3(5) 5_667 . ?
C8 C17 H17 121.4 5_667 . ?
C7A C17A H17A 118.4 . . ?
C8A C17A C7A 123(6) 5_667 . ?
C8A C17A H17A 118.4 5_667 . ?
C16 C18 C3 122.1(4) . . ?
C25 C18 C3 117.7(4) . . ?
C25 C18 C16 120.1(4) . . ?
C4 C19 H19 118.1 . . ?
C9 C19 C4 122.8(5) . . ?
C9 C19 H19 119.1 . . ?
C12 C20 H20 123.2 . . ?
C27 C20 C12 113.7(4) . . ?
C27 C20 H20 123.2 . . ?
C14 C21 H21 119.7 . . ?
C14 C21 C26 122.4(4) . . ?
C26 C21 H21 117.8 . . ?
C4 C22 C5 116.4(5) . . ?
C4 C22 B1 123.0(4) . . ?
C5 C22 B1 120.5(4) . . ?
C27 C23 S1 108.8(4) . . ?
C27 C23 B1 128.1(5) . . ?
B1 C23 S1 123.1(3) . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C18 122.8(4) . . ?
C14 C25 H25 118.9 . . ?
C18 C25 H25 118.3 . . ?
C16 C26 C15 120.6(4) . . ?
C21 C26 C15 118.8(4) . . ?
C21 C26 C16 120.5(4) . . ?
C20 C27 C23 114.4(5) . . ?
C20 C27 H27 123.4 . . ?
C23 C27 H27 122.1 . . ?
C22 B1 C16 123.7(4) . . ?
C22 B1 C23 119.0(4) . . ?
C23 B1 C16 117.3(4) . . ?

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 C12 C20 C27 0.2(5) . . . . ?
S1 C23 C27 C20 -0.8(5) . . . . ?
S1 C23 B1 C16 7.6(5) . . . . ?
S1 C23 B1 C22 -172.7(3) . . . . ?
S2 C1 C11 C8 -0.2(9) . . . . ?
S2 C1 C12 S1 9.7(5) . . . . ?
S2 C1 C12 C20 -174.8(4) . . . . ?
S2 C7 C8 C11 0.8(11) . . . . ?
S2 C7 C8 C17 179.7(8) . . . 5_667 ?
S2 C7 C17 C8 -179.7(8) . . . 5_667 ?
S2A C1 C11A C8A 6(10) . . . . ?
S2A C1 C12 S1 -167.6(8) . . . . ?
S2A C1 C12 C20 8.0(9) . . . . ?
S2A C7A C8A C11A 4(15) . . . . ?
S2A C7A C8A C17A -178(10) . . . 5_667 ?
S2A C7A C17A C8A 177(11) . . . 5_667 ?
C1 S2 C7 C8 -0.8(7) . . . . ?
C1 S2 C7 C17 179.1(8) . . . . ?
C1 S2A C7A C8A -1(10) . . . . ?
C1 S2A C7A C17A -178(12) . . . . ?
C1 C12 C20 C27 -175.8(4) . . . . ?
C2 C5 C6 C9 -178.5(6) . . . . ?
C2 C5 C22 C4 -179.3(5) . . . . ?
C2 C5 C22 B1 0.6(7) . . . . ?
C3 C18 C25 C14 178.4(5) . . . . ?
C4 C22 B1 C16 -121.3(5) . . . . ?
C4 C22 B1 C23 58.9(6) . . . . ?
C5 C6 C9 C19 -2.3(9) . . . . ?
C5 C6 C9 C24 177.4(6) . . . . ?
C5 C22 B1 C16 58.7(6) . . . . ?
C5 C22 B1 C23 -121.0(5) . . . . ?
C6 C5 C22 C4 -0.2(7) . . . . ?
C6 C5 C22 B1 179.8(5) . . . . ?
C6 C9 C19 C4 0.3(9) . . . . ?
C7 S2 C1 C11 0.6(5) . . . . ?
C7 S2 C1 C12 -175.5(4) . . . . ?
C7 C8 C11 C1 -0.4(12) . . . . ?
C7A S2A C1 C11A -3(6) . . . . ?
C7A S2A C1 C12 177(5) . . . . ?
C7A C8A C11A C1 -6(15) . . . . ?
C8 C7 C17 C8 0.2(15) . . . 5_667 ?
C8A C7A C17A C8A 0(25) . . . 5_667 ?
C10 C4 C19 C9 179.3(6) . . . . ?
C10 C4 C22 C5 -179.2(5) . . . . ?
C10 C4 C22 B1 0.8(8) . . . . ?
C11 C1 C12 S1 -165.6(5) . . . . ?
C11 C1 C12 C20 10.0(8) . . . . ?
C11A C1 C12 S1 11(5) . . . . ?
C11A C1 C12 C20 -173(5) . . . . ?
C12 S1 C23 C27 0.8(3) . . . . ?
C12 S1 C23 B1 -176.9(3) . . . . ?
C12 C1 C11 C8 175.5(6) . . . . ?
C12 C1 C11A C8A -173(7) . . . . ?
C12 C20 C27 C23 0.4(6) . . . . ?
C13 C14 C21 C26 177.9(5) . . . . ?
C13 C14 C25 C18 -179.5(5) . . . . ?
C14 C21 C26 C15 178.1(5) . . . . ?
C14 C21 C26 C16 0.9(7) . . . . ?
C16 C18 C25 C14 2.4(7) . . . . ?
C17 C7 C8 C11 -179.1(8) . . . . ?
C17 C7 C8 C17 -0.2(16) . . . 5_667 ?
C17 C8 C11 C1 -179.1(9) 5_667 . . . ?
C17A C7A C8A C11A -178(12) . . . . ?
C17A C7A C8A C17A 0(23) . . . 5_667 ?
C17A C8A C11A C1 176(14) 5_667 . . . ?
C18 C16 C26 C15 -175.0(5) . . . . ?
C18 C16 C26 C21 2.1(7) . . . . ?
C18 C16 B1 C22 -116.6(5) . . . . ?
C18 C16 B1 C23 63.1(6) . . . . ?
C19 C4 C22 C5 -1.8(7) . . . . ?
C19 C4 C22 B1 178.3(5) . . . . ?
C21 C14 C25 C18 0.7(7) . . . . ?
C22 C4 C19 C9 1.8(9) . . . . ?
C22 C5 C6 C9 2.3(9) . . . . ?
C23 S1 C12 C1 175.7(3) . . . . ?
C23 S1 C12 C20 -0.6(3) . . . . ?
C24 C9 C19 C4 -179.5(6) . . . . ?
C25 C14 C21 C26 -2.3(7) . . . . ?
C26 C16 C18 C3 -179.5(4) . . . . ?
C26 C16 C18 C25 -3.7(7) . . . . ?
C26 C16 B1 C22 64.7(6) . . . . ?
C26 C16 B1 C23 -115.6(5) . . . . ?
C27 C23 B1 C16 -169.7(4) . . . . ?
C27 C23 B1 C22 10.0(6) . . . . ?
B1 C16 C18 C3 1.8(7) . . . . ?
B1 C16 C18 C25 177.6(4) . . . . ?
B1 C16 C26 C15 3.8(7) . . . . ?
B1 C16 C26 C21 -179.1(4) . . . . ?
B1 C23 C27 C20 176.7(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.040 365 78 ' '
2 0.500 0.000 -0.012 365 78 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
