# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_D6
_database_code_depnum_ccdc_archive 'CCDC 2239553'
loop_
_audit_author_name
_audit_author_address
'Baoyun Du'
;USTC(University of Science and Technology of China)
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H11 B S4'
_chemical_formula_weight         414.36

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.8412(18)
_cell_length_b                   3.9132(4)
_cell_length_c                   28.452(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.031(3)
_cell_angle_gamma                90
_cell_volume                     1725.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2891
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      24.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18495
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.365
_diffrn_reflns_theta_max         24.670
_diffrn_reflns_theta_full        24.670
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2891
_reflns_number_gt                2540
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1479P)²+14.0448P] 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         2891
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2846
_refine_ls_wR_factor_gt          0.2766
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.89630(10) 0.6518(5) 0.02934(6) 0.0319(5) Uani 1 1 d . . . . .
S2 S 0.98946(11) 0.4152(5) 0.13327(6) 0.0357(5) Uani 1 1 d . . . . .
S3 S 0.79549(14) 0.0031(5) 0.20058(7) 0.0384(6) Uani 1 1 d . . . . .
S4 S 0.63040(11) 0.4007(6) 0.01359(7) 0.0415(6) Uani 1 1 d . . . . .
B1 B 0.8038(5) 0.3336(19) 0.0967(3) 0.0288(16) Uani 1 1 d . . . . .
C1 C 0.8054(4) 0.4905(16) 0.0475(2) 0.0253(14) Uani 1 1 d . . . . .
C2 C 0.7340(4) 0.5268(18) 0.0108(3) 0.0309(15) Uani 1 1 d . . . . .
C3 C 0.7508(4) 0.6872(18) -0.0317(2) 0.0300(15) Uani 1 1 d . . . . .
C4 C 0.6932(5) 0.766(2) -0.0751(3) 0.0416(18) Uani 1 1 d . . . . .
H4A H 0.635222 0.706528 -0.079622 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7238(6) 0.931(2) -0.1108(3) 0.0441(19) Uani 1 1 d . . . . .
H5A H 0.685460 0.989904 -0.139087 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8109(5) 1.0133(18) -0.1055(3) 0.0377(17) Uani 1 1 d . . . . .
H6A H 0.830472 1.117584 -0.130642 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8682(5) 0.940(2) -0.0631(2) 0.0353(17) Uani 1 1 d . . . . .
H7A H 0.926133 0.999807 -0.058910 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8373(4) 0.7732(18) -0.0265(2) 0.0285(14) Uani 1 1 d . . . . .
C9 C 0.7171(5) 0.2075(18) 0.1062(3) 0.0345(16) Uani 1 1 d . . . . .
C10 C 0.6385(5) 0.2302(19) 0.0719(3) 0.0378(17) Uani 1 1 d . . . . .
C11 C 0.5598(6) 0.124(2) 0.0802(4) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.509698 0.143083 0.056586 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5581(6) -0.014(2) 0.1256(4) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.506219 -0.094904 0.131612 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6312(5) -0.032(2) 0.1613(3) 0.0422(19) Uani 1 1 d . . . . .
H13A H 0.628386 -0.114214 0.191587 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7092(5) 0.074(2) 0.1516(3) 0.0404(18) Uani 1 1 d . . . . .
C15 C 0.8855(4) 0.2899(18) 0.1373(2) 0.0303(15) Uani 1 1 d . . . . .
C16 C 0.8849(5) 0.1505(18) 0.1817(3) 0.0343(16) Uani 1 1 d . . . . .
C17 C 0.9686(5) 0.1397(19) 0.2130(3) 0.0391(17) Uani 1 1 d . . . . .
C18 C 0.9930(6) 0.009(2) 0.2605(3) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.951491 -0.089506 0.274999 0.057 Uiso 1 1 calc R U . . .
C19 C 1.0746(7) 0.026(3) 0.2844(3) 0.063(3) Uani 1 1 d . . . . .
H19A H 1.088883 -0.051243 0.315960 0.076 Uiso 1 1 calc R U . . .
C20 C 1.1403(7) 0.160(3) 0.2622(3) 0.063(3) Uani 1 1 d . . . . .
H20A H 1.197361 0.166080 0.278852 0.075 Uiso 1 1 calc R U . . .
C21 C 1.1181(6) 0.280(2) 0.2157(3) 0.052(2) Uani 1 1 d . . . . .
H21A H 1.160268 0.366755 0.200697 0.062 Uiso 1 1 calc R U . . .
C22 C 1.0323(5) 0.270(2) 0.1914(2) 0.0393(17) 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 C8 1.734(7) . ?
S1 C1 1.746(6) . ?
S2 C15 1.745(7) . ?
S2 C22 1.747(7) . ?
S3 C16 1.716(8) . ?
S3 C14 1.760(9) . ?
S4 C2 1.731(7) . ?
S4 C10 1.769(8) . ?
B1 C1 1.533(10) . ?
B1 C9 1.536(10) . ?
B1 C15 1.554(11) . ?
C1 C2 1.377(10) . ?
C2 C3 1.436(10) . ?
C3 C8 1.388(10) . ?
C3 C4 1.409(10) . ?
C4 C5 1.374(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.400(10) . ?
C7 H7A 0.9300 . ?
C9 C10 1.415(11) . ?
C9 C14 1.422(10) . ?
C10 C11 1.380(11) . ?
C11 C12 1.405(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.384(11) . ?
C13 H13A 0.9300 . ?
C15 C16 1.379(9) . ?
C16 C17 1.434(11) . ?
C17 C22 1.384(11) . ?
C17 C18 1.420(11) . ?
C18 C19 1.330(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.425(16) . ?
C19 H19A 0.9300 . ?
C20 C21 1.377(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.391(12) . ?
C21 H21A 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
C8 S1 C1 92.9(3) . . ?
C15 S2 C22 91.8(3) . . ?
C16 S3 C14 104.8(4) . . ?
C2 S4 C10 105.4(3) . . ?
C1 B1 C9 118.4(6) . . ?
C1 B1 C15 123.6(6) . . ?
C9 B1 C15 118.0(6) . . ?
C2 C1 B1 124.4(6) . . ?
C2 C1 S1 109.6(5) . . ?
B1 C1 S1 125.9(5) . . ?
C1 C2 C3 114.6(6) . . ?
C1 C2 S4 125.0(5) . . ?
C3 C2 S4 120.5(5) . . ?
C8 C3 C4 118.9(6) . . ?
C8 C3 C2 111.7(6) . . ?
C4 C3 C2 129.4(7) . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 120.1(7) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 118.6(7) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
C3 C8 C7 121.7(6) . . ?
C3 C8 S1 111.2(5) . . ?
C7 C8 S1 127.1(5) . . ?
C10 C9 C14 114.6(7) . . ?
C10 C9 B1 123.3(6) . . ?
C14 C9 B1 122.0(7) . . ?
C11 C10 C9 124.1(8) . . ?
C11 C10 S4 112.5(7) . . ?
C9 C10 S4 123.5(5) . . ?
C10 C11 C12 117.6(9) . . ?
C10 C11 H11A 121.2 . . ?
C12 C11 H11A 121.2 . . ?
C13 C12 C11 121.7(8) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C13 C14 119.1(8) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C9 122.9(8) . . ?
C13 C14 S3 111.9(6) . . ?
C9 C14 S3 125.2(6) . . ?
C16 C15 B1 124.2(6) . . ?
C16 C15 S2 111.0(5) . . ?
B1 C15 S2 124.8(5) . . ?
C15 C16 C17 113.5(7) . . ?
C15 C16 S3 125.7(6) . . ?
C17 C16 S3 120.8(5) . . ?
C22 C17 C18 118.4(8) . . ?
C22 C17 C16 112.3(6) . . ?
C18 C17 C16 129.3(8) . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C21 C20 C19 119.1(9) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.7(9) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 121.1(8) . . ?
C17 C22 S2 111.4(6) . . ?
C21 C22 S2 127.5(7) . . ?

_refine_diff_density_max         2.529
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.159



####################################################################### 
# 
# 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_D1
_database_code_depnum_ccdc_archive 'CCDC 2239642'
loop_
_audit_author_name
_audit_author_address
'Baoyun Du'
;USTC(University of Science and Technology of China)
China
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 B S3'
_chemical_formula_weight         358.28

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   3.9616(2)
_cell_length_b                   19.6770(11)
_cell_length_c                   19.9810(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1557.57(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    6188
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      33.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21434
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         33.749
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6188
_reflns_number_gt                3500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.998

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0654P)²+0.3827P] 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_abs_structure_details 
;
 Flack x determined using 1009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6188
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_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
B1 B 0.8805(11) 0.2932(2) 0.2583(2) 0.0359(9) Uani 1 1 d . . . . .
S1 S 0.9172(3) 0.18167(6) 0.14073(5) 0.0481(3) Uani 1 1 d . . . . .
S2 S 0.8816(3) 0.43396(5) 0.30931(5) 0.0429(3) Uani 1 1 d . . . . .
S3 S 0.5485(3) 0.25179(6) 0.40212(5) 0.0487(3) Uani 1 1 d . . . . .
C1 C 0.7282(10) 0.4481(2) 0.38890(19) 0.0396(9) Uani 1 1 d . . . . .
C2 C 0.7043(12) 0.5104(2) 0.4218(2) 0.0471(10) Uani 1 1 d . . . . .
H2A H 0.772978 0.550307 0.400973 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5773(12) 0.5115(3) 0.4856(2) 0.0510(11) Uani 1 1 d . . . . .
H3A H 0.562946 0.552520 0.508542 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4684(13) 0.4513(3) 0.5167(2) 0.0533(12) Uani 1 1 d . . . . .
H4A H 0.379886 0.453192 0.559757 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4902(12) 0.3909(3) 0.4851(2) 0.0500(11) Uani 1 1 d . . . . .
H5A H 0.418526 0.351389 0.506348 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6218(10) 0.3880(2) 0.41978(18) 0.0372(8) Uani 1 1 d . . . . .
C7 C 0.6687(10) 0.3308(2) 0.3755(2) 0.0408(9) Uani 1 1 d . . . . .
C8 C 0.8106(9) 0.3460(2) 0.31393(19) 0.0362(8) Uani 1 1 d . . . . .
C9 C 0.7531(10) 0.2199(2) 0.27125(19) 0.0374(8) Uani 1 1 d . . . . .
C10 C 0.6105(11) 0.1983(2) 0.3329(2) 0.0413(9) Uani 1 1 d . . . . .
C11 C 0.4980(12) 0.1326(2) 0.3440(2) 0.0524(11) Uani 1 1 d . . . . .
H11A H 0.404111 0.120988 0.385049 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5250(13) 0.0844(2) 0.2942(2) 0.0574(13) Uani 1 1 d . . . . .
H12A H 0.452641 0.040076 0.301749 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6609(12) 0.1024(2) 0.2327(2) 0.0517(11) Uani 1 1 d . . . . .
H13A H 0.678558 0.070207 0.198756 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7700(10) 0.1681(2) 0.2218(2) 0.0420(9) Uani 1 1 d . . . . .
C15 C 1.0770(10) 0.2643(2) 0.13789(19) 0.0384(8) Uani 1 1 d . . . . .
C16 C 1.2215(12) 0.2815(2) 0.0769(2) 0.0461(10) Uani 1 1 d . . . . .
H16A H 1.223316 0.249744 0.042452 0.055 Uiso 1 1 calc R U . . .
C17 C 1.3609(12) 0.3440(2) 0.0665(2) 0.0488(11) Uani 1 1 d . . . . .
H17A H 1.455026 0.354883 0.025288 0.059 Uiso 1 1 calc R U . . .
C18 C 1.3607(12) 0.3908(2) 0.1179(2) 0.0475(10) Uani 1 1 d . . . . .
H18A H 1.458740 0.433321 0.111728 0.057 Uiso 1 1 calc R U . . .
C19 C 1.2150(11) 0.3745(2) 0.1784(2) 0.0423(9) Uani 1 1 d . . . . .
H19A H 1.219040 0.406695 0.212487 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0591(10) 0.3109(2) 0.19118(19) 0.0370(8) 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
B1 C8 1.546(6) . ?
B1 C9 1.550(6) . ?
B1 C20 1.556(6) . ?
S1 C14 1.742(4) . ?
S1 C15 1.745(4) . ?
S2 C1 1.725(4) . ?
S2 C8 1.755(4) . ?
S3 C7 1.710(4) . ?
S3 C10 1.755(4) . ?
C1 C2 1.394(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.370(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.405(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.350(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.406(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.443(5) . ?
C7 C8 1.386(5) . ?
C9 C10 1.420(6) . ?
C9 C14 1.421(5) . ?
C10 C11 1.386(6) . ?
C11 C12 1.379(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13A 0.9300 . ?
C15 C16 1.388(6) . ?
C15 C20 1.407(5) . ?
C16 C17 1.364(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.419(6) . ?
C19 H19A 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
C8 B1 C9 116.6(3) . . ?
C8 B1 C20 123.4(4) . . ?
C9 B1 C20 120.0(4) . . ?
C14 S1 C15 107.10(19) . . ?
C1 S2 C8 93.1(2) . . ?
C7 S3 C10 105.1(2) . . ?
C2 C1 C6 121.0(4) . . ?
C2 C1 S2 126.9(3) . . ?
C6 C1 S2 112.1(3) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 110.5(3) . . ?
C5 C6 C7 130.4(4) . . ?
C8 C7 C6 115.3(4) . . ?
C8 C7 S3 125.9(3) . . ?
C6 C7 S3 118.8(3) . . ?
C7 C8 B1 124.4(4) . . ?
C7 C8 S2 109.0(3) . . ?
B1 C8 S2 126.6(3) . . ?
C10 C9 C14 114.1(4) . . ?
C10 C9 B1 123.5(4) . . ?
C14 C9 B1 122.4(4) . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 S3 112.9(3) . . ?
C9 C10 S3 124.1(3) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 123.2(4) . . ?
C13 C14 S1 113.2(3) . . ?
C9 C14 S1 123.6(3) . . ?
C16 C15 C20 121.7(4) . . ?
C16 C15 S1 113.9(3) . . ?
C20 C15 S1 124.4(3) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 123.1(4) . . ?
C18 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C15 C20 C19 114.6(4) . . ?
C15 C20 B1 122.0(4) . . ?
C19 C20 B1 123.4(4) . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_b025
_database_code_depnum_ccdc_archive 'CCDC 2239638'
loop_
_audit_author_name
_audit_author_address
'Baoyun Du'
;USTC(University of Science and Technology of China)
China
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H5.50 B0.50 S2'
_chemical_formula_weight         207.18

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.5070(10)
_cell_length_b                   7.4267(5)
_cell_length_c                   19.9470(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2000.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2056
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10311
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2056
_reflns_number_gt                1474
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0661P)²] 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         2056
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46789(4) 0.16251(9) 0.09423(3) 0.0481(2) Uani 1 1 d . . . . .
S2 S 0.95692(5) 0.00344(10) 0.21864(3) 0.0526(2) Uani 1 1 d . . . . .
B1 B 0.750000 0.000000 0.13981(19) 0.0382(9) Uani 1 2 d S T P . .
C1 C 0.54518(17) 0.2116(3) 0.02667(12) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.5176(2) 0.2951(3) -0.03247(13) 0.0508(7) Uani 1 1 d . . . . .
H2A H 0.451897 0.326492 -0.040281 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5896(2) 0.3307(3) -0.07947(14) 0.0561(7) Uani 1 1 d . . . . .
H3A H 0.572511 0.384719 -0.119900 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6884(2) 0.2861(3) -0.06677(14) 0.0509(6) Uani 1 1 d . . . . .
H4A H 0.736612 0.314056 -0.098356 0.061 Uiso 1 1 calc R U . . .
C5 C 0.71519(18) 0.2014(3) -0.00823(13) 0.0449(6) Uani 1 1 d . . . . .
H5A H 0.781237 0.172821 -0.000460 0.054 Uiso 1 1 calc R U . . .
C6 C 0.64333(16) 0.1581(3) 0.03972(12) 0.0377(5) Uani 1 1 d . . . . .
C7 C 0.65575(16) 0.0717(3) 0.10495(11) 0.0372(5) Uani 1 1 d . . . . .
C8 C 0.56684(16) 0.0708(3) 0.13836(12) 0.0406(6) Uani 1 1 d . . . . .
C9 C 0.750000 0.000000 0.35880(19) 0.0545(10) Uani 1 2 d S T P . .
H9A H 0.749999 0.000001 0.405421 0.065 Uiso 1 2 calc R U P . .
C10 C 0.8384(2) 0.0023(3) 0.32486(13) 0.0519(7) Uani 1 1 d . . . . .
H10A H 0.897789 0.005327 0.348400 0.062 Uiso 1 1 calc R U . . .
C11 C 0.83882(18) 0.0000(3) 0.25503(12) 0.0432(6) Uani 1 1 d . . . . .
C12 C 0.750000 0.000000 0.21713(17) 0.0395(8) Uani 1 2 d S T P . .


_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 C8 1.739(2) . ?
S1 C1 1.743(2) . ?
S2 C8 1.724(3) 2_655 ?
S2 C11 1.753(3) . ?
B1 C12 1.542(5) . ?
B1 C7 1.545(3) . ?
B1 C7 1.545(3) 2_655 ?
C1 C2 1.384(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.460(3) . ?
C7 C8 1.373(3) . ?
C9 C10 1.373(3) . ?
C9 C10 1.373(3) 2_655 ?
C9 H9A 0.9300 . ?
C10 C11 1.393(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.418(3) . ?

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
C8 S1 C1 90.74(11) . . ?
C8 S2 C11 102.16(11) 2_655 . ?
C12 B1 C7 116.75(15) . . ?
C12 B1 C7 116.75(15) . 2_655 ?
C7 B1 C7 126.5(3) . 2_655 ?
C2 C1 C6 122.5(2) . . ?
C2 C1 S1 126.24(19) . . ?
C6 C1 S1 111.21(18) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C7 129.0(2) . . ?
C1 C6 C7 113.4(2) . . ?
C8 C7 C6 109.5(2) . . ?
C8 C7 B1 120.0(2) . . ?
C6 C7 B1 130.3(2) . . ?
C7 C8 S2 127.96(18) . 2_655 ?
C7 C8 S1 115.11(18) . . ?
S2 C8 S1 116.90(13) 2_655 . ?
C10 C9 C10 120.9(4) . 2_655 ?
C10 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 2_655 . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 S2 114.69(18) . . ?
C12 C11 S2 123.3(2) . . ?
C11 C12 C11 115.6(3) 2_655 . ?
C11 C12 B1 122.22(15) 2_655 . ?
C11 C12 B1 122.22(15) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.052



# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.250 -0.039 0.250 157.1 38.8
2 0.750 -0.040 0.750 157.1 38.8
_platon_squeeze_details          
;
;
#===END
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2239639'
loop_
_audit_author_name
_audit_author_address
'Baoyun Du'
;USTC(University of Science and Technology of China)
China
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 B S3'
_chemical_formula_weight         358.28

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.0631(8)
_cell_length_b                   7.5560(3)
_cell_length_c                   22.9236(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3128.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    281(2)
_cell_measurement_reflns_used    4696
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      30.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.470
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9081
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      281(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129837
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         30.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4696
_reflns_number_gt                4124
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0496P)²+1.4257P] 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         4696
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38111(2) 0.40773(4) -0.21466(2) 0.02834(9) Uani 1 1 d . . . . .
S2 S 0.21635(2) 0.22914(4) 0.06573(2) 0.02617(8) Uani 1 1 d . . . . .
S3 S 0.15839(2) 0.23775(4) -0.05481(2) 0.02672(8) Uani 1 1 d . . . . .
B1 B 0.33094(7) 0.28624(16) -0.08729(5) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.30868(7) 0.27410(15) 0.08157(5) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.33917(7) 0.29196(17) 0.13728(5) 0.0275(2) Uani 1 1 d . . . . .
H2A H 0.311267 0.267328 0.170391 0.033 Uiso 1 1 calc R U . . .
C3 C 0.41193(8) 0.34724(18) 0.14190(5) 0.0291(3) Uani 1 1 d . . . . .
H3A H 0.433614 0.357957 0.178525 0.035 Uiso 1 1 calc R U . . .
C4 C 0.45325(7) 0.38721(17) 0.09191(5) 0.0267(2) Uani 1 1 d . . . . .
H4A H 0.501484 0.428697 0.095725 0.032 Uiso 1 1 calc R U . . .
C5 C 0.42303(6) 0.36558(16) 0.03687(5) 0.0228(2) Uani 1 1 d . . . . .
H5A H 0.451198 0.391706 0.004015 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35010(6) 0.30442(15) 0.03037(5) 0.0195(2) Uani 1 1 d . . . . .
C7 C 0.30714(6) 0.28161(14) -0.02290(5) 0.0195(2) Uani 1 1 d . . . . .
C8 C 0.23383(6) 0.25072(15) -0.00858(5) 0.0219(2) Uani 1 1 d . . . . .
C9 C 0.27084(6) 0.32698(15) -0.13330(5) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.19419(6) 0.31389(15) -0.12150(5) 0.0234(2) Uani 1 1 d . . . . .
C11 C 0.14011(7) 0.35540(17) -0.16302(6) 0.0293(3) Uani 1 1 d . . . . .
H11A H 0.090145 0.342386 -0.154227 0.035 Uiso 1 1 calc R U . . .
C12 C 0.16187(8) 0.41597(18) -0.21727(6) 0.0326(3) Uani 1 1 d . . . . .
H12A H 0.126173 0.446356 -0.244732 0.039 Uiso 1 1 calc R U . . .
C13 C 0.23589(8) 0.43193(18) -0.23120(6) 0.0303(3) Uani 1 1 d . . . . .
H13A H 0.249918 0.473667 -0.267732 0.036 Uiso 1 1 calc R U . . .
C14 C 0.28970(7) 0.38512(16) -0.19018(5) 0.0238(2) Uani 1 1 d . . . . .
C15 C 0.43452(6) 0.28526(15) -0.16546(5) 0.0220(2) Uani 1 1 d . . . . .
C16 C 0.50442(7) 0.23484(18) -0.18631(5) 0.0276(2) Uani 1 1 d . . . . .
H16A H 0.518858 0.265792 -0.223888 0.033 Uiso 1 1 calc R U . . .
C17 C 0.55177(7) 0.13940(19) -0.15110(6) 0.0302(3) Uani 1 1 d . . . . .
H17A H 0.598572 0.108493 -0.164591 0.036 Uiso 1 1 calc R U . . .
C18 C 0.52941(7) 0.08924(17) -0.09523(6) 0.0269(2) Uani 1 1 d . . . . .
H18A H 0.560837 0.023062 -0.071631 0.032 Uiso 1 1 calc R U . . .
C19 C 0.46006(6) 0.13870(16) -0.07515(5) 0.0226(2) Uani 1 1 d . . . . .
H19A H 0.445486 0.102671 -0.038093 0.027 Uiso 1 1 calc R U . . .
C20 C 0.41064(6) 0.24166(15) -0.10874(5) 0.0198(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
S1 C15 1.7491(12) . ?
S1 C14 1.7521(13) . ?
S2 C8 1.7400(12) . ?
S2 C1 1.7403(13) . ?
S3 C8 1.7290(12) . ?
S3 C10 1.7568(13) . ?
B1 C7 1.5377(16) . ?
B1 C9 1.5446(17) . ?
B1 C20 1.5582(17) . ?
C1 C2 1.3972(17) . ?
C1 C6 1.4108(15) . ?
C2 C3 1.3831(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.4005(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.3844(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.4040(16) . ?
C5 H5A 0.9300 . ?
C6 C7 1.4571(15) . ?
C7 C8 1.3842(15) . ?
C9 C10 1.4142(16) . ?
C9 C14 1.4176(16) . ?
C10 C11 1.3995(16) . ?
C11 C12 1.382(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.3979(17) . ?
C13 H13A 0.9300 . ?
C15 C16 1.4028(17) . ?
C15 C20 1.4089(15) . ?
C16 C17 1.379(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.3952(18) . ?
C17 H17A 0.9300 . ?
C18 C19 1.3860(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.4124(16) . ?
C19 H19A 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
C15 S1 C14 105.17(6) . . ?
C8 S2 C1 90.70(5) . . ?
C8 S3 C10 102.99(6) . . ?
C7 B1 C9 117.61(10) . . ?
C7 B1 C20 123.80(10) . . ?
C9 B1 C20 118.49(10) . . ?
C2 C1 C6 122.39(11) . . ?
C2 C1 S2 125.97(9) . . ?
C6 C1 S2 111.48(9) . . ?
C3 C2 C1 118.28(11) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 120.59(11) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.67(12) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.37(11) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 117.57(10) . . ?
C5 C6 C7 128.88(10) . . ?
C1 C6 C7 113.30(10) . . ?
C8 C7 C6 109.31(10) . . ?
C8 C7 B1 119.94(10) . . ?
C6 C7 B1 130.75(10) . . ?
C7 C8 S3 128.18(9) . . ?
C7 C8 S2 114.93(9) . . ?
S3 C8 S2 116.86(6) . . ?
C10 C9 C14 115.65(10) . . ?
C10 C9 B1 122.93(10) . . ?
C14 C9 B1 121.39(10) . . ?
C11 C10 C9 122.52(12) . . ?
C11 C10 S3 114.10(10) . . ?
C9 C10 S3 123.35(9) . . ?
C12 C11 C10 119.18(12) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C13 C12 C11 120.85(12) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.73(12) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C9 122.01(12) . . ?
C13 C14 S1 114.53(10) . . ?
C9 C14 S1 123.46(9) . . ?
C16 C15 C20 121.76(11) . . ?
C16 C15 S1 114.87(9) . . ?
C20 C15 S1 123.36(9) . . ?
C17 C16 C15 120.05(11) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 119.97(11) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 119.55(12) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 122.59(11) . . ?
C18 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C15 C20 C19 116.01(10) . . ?
C15 C20 B1 121.57(10) . . ?
C19 C20 B1 122.07(10) . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_bs2
_database_code_depnum_ccdc_archive 'CCDC 2239640'
loop_
_audit_author_name
_audit_author_address
'Baoyun Du'
;USTC(University of Science and Technology of China)
China
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-10-21 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         'C42 H34 B N S4'
_chemical_formula_sum            'C42 H34 B N S4'
_chemical_formula_weight         691.75

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'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   50.501(11)
_cell_length_b                   14.437(3)
_cell_length_c                   20.652(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.306(6)
_cell_angle_gamma                90
_cell_volume                     14121(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      34.200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             5792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.301
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116587
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12471
_reflns_number_gt                6425
_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       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0981P)²+16.3545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12471
_refine_ls_number_parameters     896
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.058
_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
S1A S 0.13711(3) 0.61776(10) -0.17789(8) 0.0683(4) Uani 1 1 d . . . . .
S2A S 0.21364(3) 0.55893(10) 0.09051(8) 0.0727(4) Uani 1 1 d . . . . .
S3A S 0.21917(3) 0.66310(10) -0.18537(9) 0.0727(4) Uani 1 1 d . . . . .
S4A S 0.26207(3) 0.64569(9) -0.03061(9) 0.0741(5) Uani 1 1 d . . . . .
N1A N 0.11023(9) 0.4755(3) 0.0131(2) 0.0678(12) Uani 1 1 d . . . . .
B1A B 0.20160(13) 0.6129(4) -0.0701(3) 0.0592(16) Uani 1 1 d . . . . .
C1A C 0.10008(11) 0.5115(4) 0.0620(3) 0.0645(14) Uani 1 1 d . . . . .
C2A C 0.10749(12) 0.5914(4) 0.1012(3) 0.0720(16) Uani 1 1 d . . . . .
H2A H 0.1222 0.6287 0.0992 0.086 Uiso 1 1 calc R U . . .
C3A C 0.09232(12) 0.6143(4) 0.1436(3) 0.0739(16) Uani 1 1 d . . . . .
H3A H 0.0971 0.6683 0.1696 0.089 Uiso 1 1 calc R U . . .
C4A C 0.07030(11) 0.5601(4) 0.1489(2) 0.0701(15) Uani 1 1 d D . . . .
C5A C 0.06376(11) 0.4796(4) 0.1098(3) 0.0655(14) Uani 1 1 d . . . . .
H5A H 0.0495 0.4416 0.1133 0.079 Uiso 1 1 calc R U . . .
C6A C 0.07788(11) 0.4540(4) 0.0655(3) 0.0626(14) Uani 1 1 d . . . . .
C7A C 0.07473(11) 0.3815(4) 0.0164(3) 0.0616(14) Uani 1 1 d . . . . .
C8A C 0.05708(11) 0.3041(3) -0.0033(3) 0.0634(14) Uani 1 1 d . . . . .
H8A H 0.0436 0.2937 0.0174 0.076 Uiso 1 1 calc R U . . .
C9A C 0.05916(11) 0.2430(3) -0.0525(3) 0.0632(14) Uani 1 1 d . . . . .
C10A C 0.08014(12) 0.2603(4) -0.0814(3) 0.0731(16) Uani 1 1 d . . . . .
H10A H 0.0820 0.2188 -0.1140 0.088 Uiso 1 1 calc R U . . .
C11A C 0.09797(11) 0.3353(4) -0.0641(3) 0.0700(15) Uani 1 1 d . . . . .
H11A H 0.1116 0.3448 -0.0842 0.084 Uiso 1 1 calc R U . . .
C12A C 0.09489(11) 0.3967(4) -0.0151(3) 0.0638(14) Uani 1 1 d . . . . .
C13A C 0.05451(11) 0.5884(4) 0.1969(3) 0.0831(17) Uani 1 1 d D . . . .
C14A C 0.0606(3) 0.6906(6) 0.2195(7) 0.121(6) Uani 0.64 1 d D . P A 1
H14A H 0.0510 0.7064 0.2506 0.145 Uiso 0.64 1 calc R U P A 1
H14B H 0.0542 0.7300 0.1796 0.145 Uiso 0.64 1 calc R U P A 1
H14C H 0.0806 0.6989 0.2423 0.145 Uiso 0.64 1 calc R U P A 1
C15A C 0.02223(13) 0.5819(8) 0.1571(5) 0.116(4) Uani 0.64 1 d D . P A 1
H15A H 0.0177 0.5220 0.1360 0.139 Uiso 0.64 1 calc R U P A 1
H15B H 0.0167 0.6289 0.1221 0.139 Uiso 0.64 1 calc R U P A 1
H15C H 0.0123 0.5909 0.1887 0.139 Uiso 0.64 1 calc R U P A 1
C16A C 0.0629(3) 0.5254(9) 0.2595(5) 0.181(11) Uani 0.64 1 d D . P A 1
H16A H 0.0558 0.4641 0.2456 0.217 Uiso 0.64 1 calc R U P A 1
H16B H 0.0551 0.5487 0.2925 0.217 Uiso 0.64 1 calc R U P A 1
H16C H 0.0831 0.5235 0.2800 0.217 Uiso 0.64 1 calc R U P A 1
C14C C 0.0447(4) 0.6896(7) 0.1838(10) 0.146(15) Uani 0.36 1 d D . P A 2
H14G H 0.0284 0.6933 0.1425 0.176 Uiso 0.36 1 calc R U P A 2
H14H H 0.0597 0.7266 0.1784 0.176 Uiso 0.36 1 calc R U P A 2
H14I H 0.0401 0.7122 0.2222 0.176 Uiso 0.36 1 calc R U P A 2
C15C C 0.0287(2) 0.5253(10) 0.1862(8) 0.0831(17) Uani 0.36 1 d D . P A 2
H15G H 0.0190 0.5159 0.1377 0.100 Uiso 0.36 1 calc R U P A 2
H15H H 0.0162 0.5542 0.2060 0.100 Uiso 0.36 1 calc R U P A 2
H15I H 0.0349 0.4668 0.2082 0.100 Uiso 0.36 1 calc R U P A 2
C16C C 0.0748(3) 0.5782(15) 0.2722(4) 0.111(10) Uani 0.36 1 d D . P A 2
H16G H 0.0645 0.5866 0.3030 0.133 Uiso 0.36 1 calc R U P A 2
H16H H 0.0894 0.6240 0.2817 0.133 Uiso 0.36 1 calc R U P A 2
H16I H 0.0831 0.5175 0.2788 0.133 Uiso 0.36 1 calc R U P A 2
C17A C 0.03984(12) 0.1587(4) -0.0767(3) 0.0692(15) Uani 1 1 d . . . . .
C18A C 0.02263(15) 0.1679(5) -0.1534(4) 0.134(3) Uani 1 1 d . . . . .
H18A H 0.0101 0.1161 -0.1680 0.160 Uiso 1 1 calc R U . . .
H18B H 0.0351 0.1694 -0.1794 0.160 Uiso 1 1 calc R U . . .
H18C H 0.0119 0.2242 -0.1612 0.160 Uiso 1 1 calc R U . . .
C19A C 0.02004(18) 0.1472(5) -0.0382(5) 0.152(4) Uani 1 1 d . . . . .
H19A H 0.0306 0.1430 0.0104 0.182 Uiso 1 1 calc R U . . .
H19B H 0.0092 0.0916 -0.0532 0.182 Uiso 1 1 calc R U . . .
H19C H 0.0075 0.1995 -0.0468 0.182 Uiso 1 1 calc R U . . .
C20A C 0.05764(15) 0.0707(4) -0.0675(4) 0.119(3) Uani 1 1 d . . . . .
H20A H 0.0694 0.0645 -0.0199 0.143 Uiso 1 1 calc R U . . .
H20B H 0.0693 0.0747 -0.0956 0.143 Uiso 1 1 calc R U . . .
H20C H 0.0454 0.0179 -0.0813 0.143 Uiso 1 1 calc R U . . .
C21A C 0.13237(11) 0.5149(4) -0.0061(3) 0.0647(14) Uani 1 1 d . . . . .
C22A C 0.12681(11) 0.5444(3) -0.0726(3) 0.0636(14) Uani 1 1 d . . . . .
H22A H 0.1086 0.5409 -0.1045 0.076 Uiso 1 1 calc R U . . .
C23A C 0.14859(11) 0.5797(3) -0.0923(3) 0.0575(13) Uani 1 1 d . . . . .
C24A C 0.17716(10) 0.5854(3) -0.0461(3) 0.0551(13) Uani 1 1 d . . . . .
C25A C 0.18120(11) 0.5571(3) 0.0228(3) 0.0616(14) Uani 1 1 d . . . . .
C26A C 0.15935(12) 0.5212(3) 0.0421(3) 0.0658(14) Uani 1 1 d . . . . .
H26A H 0.1629 0.5016 0.0873 0.079 Uiso 1 1 calc R U . . .
C27A C 0.19436(11) 0.6363(3) -0.1463(3) 0.0578(13) Uani 1 1 d . . . . .
C28A C 0.16768(11) 0.6397(3) -0.1946(3) 0.0581(13) Uani 1 1 d . . . . .
C29A C 0.16608(12) 0.6660(3) -0.2631(3) 0.0623(14) Uani 1 1 d . . . . .
C30A C 0.14265(13) 0.6793(4) -0.3222(3) 0.0722(16) Uani 1 1 d . . . . .
H30A H 0.1246 0.6688 -0.3215 0.087 Uiso 1 1 calc R U . . .
C31A C 0.14646(15) 0.7082(4) -0.3820(3) 0.0865(19) Uani 1 1 d . . . . .
H31A H 0.1309 0.7183 -0.4217 0.104 Uiso 1 1 calc R U . . .
C32A C 0.17371(17) 0.7223(4) -0.3831(4) 0.090(2) Uani 1 1 d . . . . .
H32A H 0.1759 0.7412 -0.4239 0.108 Uiso 1 1 calc R U . . .
C33A C 0.19721(15) 0.7090(4) -0.3257(4) 0.0842(18) Uani 1 1 d . . . . .
H33A H 0.2152 0.7183 -0.3272 0.101 Uiso 1 1 calc R U . . .
C34A C 0.19338(12) 0.6808(3) -0.2646(3) 0.0668(15) Uani 1 1 d . . . . .
C35A C 0.23128(11) 0.6157(3) -0.0155(3) 0.0607(14) Uani 1 1 d . . . . .
C36A C 0.23734(11) 0.5938(3) 0.0532(3) 0.0641(15) Uani 1 1 d . . . . .
C37A C 0.26691(12) 0.6026(4) 0.0945(3) 0.0723(17) Uani 1 1 d . . . . .
C38A C 0.28059(14) 0.5856(4) 0.1665(4) 0.091(2) Uani 1 1 d . . . . .
H38A H 0.2703 0.5673 0.1941 0.109 Uiso 1 1 calc R U . . .
C39A C 0.30952(16) 0.5971(5) 0.1941(5) 0.109(3) Uani 1 1 d . . . . .
H39A H 0.3189 0.5865 0.2409 0.131 Uiso 1 1 calc R U . . .
C40A C 0.32464(15) 0.6238(5) 0.1538(5) 0.114(3) Uani 1 1 d . . . . .
H40A H 0.3441 0.6297 0.1741 0.136 Uiso 1 1 calc R U . . .
C41A C 0.31224(13) 0.6425(4) 0.0842(4) 0.097(2) Uani 1 1 d . . . . .
H41A H 0.3228 0.6623 0.0579 0.116 Uiso 1 1 calc R U . . .
C42A C 0.28296(12) 0.6301(3) 0.0550(3) 0.0771(18) Uani 1 1 d . . . . .
S1B S 0.15118(3) 0.10769(9) -0.13810(7) 0.0640(4) Uani 1 1 d . . . . .
S2B S 0.22656(3) 0.05358(9) 0.13242(7) 0.0617(4) Uani 1 1 d . . . . .
S3B S 0.23339(3) 0.16266(9) -0.14157(7) 0.0621(4) Uani 1 1 d . . . . .
S4B S 0.27592(3) 0.14223(9) 0.01418(7) 0.0602(4) Uani 1 1 d . . . . .
N1B N 0.12424(9) -0.0436(3) 0.0500(2) 0.0619(11) Uani 1 1 d . . . . .
B1B B 0.21541(12) 0.1092(3) -0.0272(3) 0.0512(14) Uani 1 1 d . . . . .
C1B C 0.11321(10) -0.0075(4) 0.0974(3) 0.0593(13) Uani 1 1 d . . . . .
C2B C 0.12231(12) 0.0675(4) 0.1413(3) 0.0684(15) Uani 1 1 d . . . . .
H2B H 0.1386 0.0996 0.1441 0.082 Uiso 1 1 calc R U . . .
C3B C 0.10646(11) 0.0931(4) 0.1805(3) 0.0704(15) Uani 1 1 d . . . . .
H3B H 0.1126 0.1430 0.2105 0.084 Uiso 1 1 calc R U . . .
C4B C 0.08153(11) 0.0478(4) 0.1777(3) 0.0693(15) Uani 1 1 d . . . . .
C5B C 0.07311(10) -0.0282(4) 0.1337(3) 0.0636(14) Uani 1 1 d . . . . .
H5B H 0.0569 -0.0608 0.1316 0.076 Uiso 1 1 calc R U . . .
C6B C 0.08856(10) -0.0558(3) 0.0931(3) 0.0565(13) Uani 1 1 d . . . . .
C7B C 0.08389(10) -0.1246(3) 0.0392(3) 0.0554(13) Uani 1 1 d . . . . .
C8B C 0.06291(11) -0.1898(3) 0.0097(3) 0.0617(14) Uani 1 1 d . . . . .
H8B H 0.0482 -0.1963 0.0267 0.074 Uiso 1 1 calc R U . . .
C9B C 0.06347(10) -0.2449(3) -0.0442(3) 0.0575(13) Uani 1 1 d . . . . .
C10B C 0.08676(11) -0.2357(3) -0.0660(3) 0.0655(14) Uani 1 1 d . . . . .
H10B H 0.0879 -0.2744 -0.1009 0.079 Uiso 1 1 calc R U . . .
C11B C 0.10814(11) -0.1719(4) -0.0381(3) 0.0645(14) Uani 1 1 d . . . . .
H11B H 0.1233 -0.1677 -0.0537 0.077 Uiso 1 1 calc R U . . .
C12B C 0.10619(10) -0.1148(3) 0.0134(3) 0.0564(13) Uani 1 1 d . . . . .
C13B C 0.06501(13) 0.0818(5) 0.2224(3) 0.0807(18) Uani 1 1 d . . . . .
C14B C 0.06029(16) 0.1860(5) 0.2137(4) 0.133(3) Uani 1 1 d . . . . .
H14D H 0.0513 0.2076 0.2448 0.159 Uiso 1 1 calc R U . . .
H14E H 0.0485 0.1993 0.1670 0.159 Uiso 1 1 calc R U . . .
H14F H 0.0781 0.2166 0.2236 0.159 Uiso 1 1 calc R U . . .
C15B C 0.03620(14) 0.0374(5) 0.2034(4) 0.121(3) Uani 1 1 d . . . . .
H15D H 0.0383 -0.0284 0.2097 0.145 Uiso 1 1 calc R U . . .
H15E H 0.0254 0.0507 0.1560 0.145 Uiso 1 1 calc R U . . .
H15F H 0.0266 0.0617 0.2324 0.145 Uiso 1 1 calc R U . . .
C16B C 0.08159(15) 0.0606(6) 0.2970(3) 0.135(3) Uani 1 1 d . . . . .
H16D H 0.0698 0.0694 0.3242 0.161 Uiso 1 1 calc R U . . .
H16E H 0.0976 0.1013 0.3132 0.161 Uiso 1 1 calc R U . . .
H16F H 0.0880 -0.0024 0.3011 0.161 Uiso 1 1 calc R U . . .
C17B C 0.03884(13) -0.3094(5) -0.0823(4) 0.0969(15) Uani 1 1 d . U . . .
C18B C 0.01795(12) -0.2563(4) -0.1399(3) 0.0969(15) Uani 1 1 d . . . . .
H18D H 0.0129 -0.2003 -0.1220 0.116 Uiso 1 1 calc R U . . .
H18E H 0.0014 -0.2933 -0.1607 0.116 Uiso 1 1 calc R U . . .
H18F H 0.0262 -0.2412 -0.1740 0.116 Uiso 1 1 calc R U . . .
C19B C 0.02371(16) -0.3434(5) -0.0349(4) 0.134(3) Uani 1 1 d . . . . .
H19D H 0.0115 -0.3939 -0.0565 0.161 Uiso 1 1 calc R U . . .
H19E H 0.0127 -0.2939 -0.0261 0.161 Uiso 1 1 calc R U . . .
H19F H 0.0373 -0.3640 0.0079 0.161 Uiso 1 1 calc R U . . .
C20B C 0.04817(15) -0.3943(5) -0.1106(5) 0.147(4) Uani 1 1 d . U . . .
H20D H 0.0620 -0.4271 -0.0738 0.176 Uiso 1 1 calc R U . . .
H20E H 0.0563 -0.3764 -0.1445 0.176 Uiso 1 1 calc R U . . .
H20F H 0.0322 -0.4338 -0.1317 0.176 Uiso 1 1 calc R U . . .
C21B C 0.14649(10) -0.0021(3) 0.0320(3) 0.0584(13) Uani 1 1 d . . . . .
C22B C 0.14083(10) 0.0301(3) -0.0343(3) 0.0602(13) Uani 1 1 d . . . . .
H22B H 0.1227 0.0259 -0.0666 0.072 Uiso 1 1 calc R U . . .
C23B C 0.16257(10) 0.0690(3) -0.0526(2) 0.0515(12) Uani 1 1 d . . . . .
C24B C 0.19066(9) 0.0775(3) -0.0053(2) 0.0486(12) Uani 1 1 d . . . . .
C25B C 0.19466(10) 0.0469(3) 0.0632(2) 0.0507(12) Uani 1 1 d . . . . .
C26B C 0.17284(10) 0.0076(3) 0.0810(3) 0.0602(13) Uani 1 1 d . . . . .
H26B H 0.1762 -0.0119 0.1261 0.072 Uiso 1 1 calc R U . . .
C27B C 0.20851(10) 0.1331(3) -0.1038(3) 0.0505(12) Uani 1 1 d . . . . .
C28B C 0.18192(10) 0.1348(3) -0.1527(3) 0.0511(12) Uani 1 1 d . . . . .
C29B C 0.18054(11) 0.1616(3) -0.2212(3) 0.0552(13) Uani 1 1 d . . . . .
C30B C 0.15685(12) 0.1733(3) -0.2820(3) 0.0628(14) Uani 1 1 d . . . . .
H30B H 0.1387 0.1614 -0.2824 0.075 Uiso 1 1 calc R U . . .
C31B C 0.16134(14) 0.2028(3) -0.3406(3) 0.0738(17) Uani 1 1 d . . . . .
H31B H 0.1459 0.2117 -0.3809 0.089 Uiso 1 1 calc R U . . .
C32B C 0.18822(14) 0.2196(4) -0.3412(3) 0.0744(16) Uani 1 1 d . . . . .
H32B H 0.1906 0.2390 -0.3817 0.089 Uiso 1 1 calc R U . . .
C33B C 0.21148(13) 0.2079(3) -0.2823(3) 0.0705(15) Uani 1 1 d . . . . .
H33B H 0.2295 0.2192 -0.2828 0.085 Uiso 1 1 calc R U . . .
C34B C 0.20751(11) 0.1789(3) -0.2221(3) 0.0577(13) Uani 1 1 d . . . . .
C35B C 0.24505(9) 0.1125(3) 0.0283(3) 0.0524(12) Uani 1 1 d . . . . .
C36B C 0.25083(10) 0.0892(3) 0.0965(3) 0.0531(12) Uani 1 1 d . . . . .
C37B C 0.28024(10) 0.0955(3) 0.1389(3) 0.0563(13) Uani 1 1 d . . . . .
C38B C 0.29393(12) 0.0766(3) 0.2094(3) 0.0677(15) Uani 1 1 d . . . . .
H38B H 0.2834 0.0589 0.2365 0.081 Uiso 1 1 calc R U . . .
C39B C 0.32257(12) 0.0843(3) 0.2381(3) 0.0716(16) Uani 1 1 d . . . . .
H39B H 0.3316 0.0711 0.2847 0.086 Uiso 1 1 calc R U . . .
C40B C 0.33807(12) 0.1115(4) 0.1980(3) 0.0772(18) Uani 1 1 d . . . . .
H40B H 0.3576 0.1166 0.2186 0.093 Uiso 1 1 calc R U . . .
C41B C 0.32600(11) 0.1313(3) 0.1293(3) 0.0671(15) Uani 1 1 d . . . . .
H41B H 0.3369 0.1500 0.1034 0.081 Uiso 1 1 calc R U . . .
C42B C 0.29634(11) 0.1224(3) 0.0992(3) 0.0598(14) 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
S1A C28A 1.724(5) . ?
S1A C23A 1.746(5) . ?
S2A C36A 1.709(6) . ?
S2A C25A 1.747(5) . ?
S3A C34A 1.720(6) . ?
S3A C27A 1.752(5) . ?
S4A C42A 1.731(6) . ?
S4A C35A 1.744(5) . ?
N1A C1A 1.382(6) . ?
N1A C12A 1.386(6) . ?
N1A C21A 1.428(6) . ?
B1A C27A 1.525(8) . ?
B1A C35A 1.532(8) . ?
B1A C24A 1.534(8) . ?
C1A C2A 1.385(7) . ?
C1A C6A 1.416(7) . ?
C2A C3A 1.388(7) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.395(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.387(7) . ?
C4A C13A 1.528(5) . ?
C5A C6A 1.390(7) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.429(7) . ?
C7A C8A 1.398(7) . ?
C7A C12A 1.402(7) . ?
C8A C9A 1.377(7) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.408(7) . ?
C9A C17A 1.531(7) . ?
C10A C11A 1.374(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.393(7) . ?
C11A H11A 0.9300 . ?
C13A C16A 1.516(7) . ?
C13A C15C 1.541(8) . ?
C13A C14C 1.537(8) . ?
C13A C16C 1.544(8) . ?
C13A C14A 1.547(7) . ?
C13A C15A 1.553(7) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14C H14G 0.9600 . ?
C14C H14H 0.9600 . ?
C14C H14I 0.9600 . ?
C15C H15G 0.9600 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C16C H16G 0.9600 . ?
C16C H16H 0.9600 . ?
C16C H16I 0.9600 . ?
C17A C19A 1.488(8) . ?
C17A C18A 1.525(8) . ?
C17A C20A 1.529(7) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A C22A 1.371(7) . ?
C21A C26A 1.384(7) . ?
C22A C23A 1.395(6) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.430(6) . ?
C24A C25A 1.424(7) . ?
C25A C26A 1.398(7) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.371(7) . ?
C28A C29A 1.439(7) . ?
C29A C30A 1.388(7) . ?
C29A C34A 1.406(7) . ?
C30A C31A 1.379(7) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.399(8) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.369(8) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.401(7) . ?
C33A H33A 0.9300 . ?
C35A C36A 1.380(7) . ?
C36A C37A 1.446(7) . ?
C37A C42A 1.392(8) . ?
C37A C38A 1.427(8) . ?
C38A C39A 1.381(9) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.366(10) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.381(10) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.401(8) . ?
C41A H41A 0.9300 . ?
S1B C28B 1.726(5) . ?
S1B C23B 1.749(5) . ?
S2B C36B 1.717(5) . ?
S2B C25B 1.747(5) . ?
S3B C34B 1.738(5) . ?
S3B C27B 1.746(5) . ?
S4B C42B 1.723(5) . ?
S4B C35B 1.736(5) . ?
N1B C1B 1.385(6) . ?
N1B C12B 1.407(6) . ?
N1B C21B 1.432(6) . ?
B1B C35B 1.538(7) . ?
B1B C27B 1.537(7) . ?
B1B C24B 1.540(7) . ?
C1B C2B 1.385(7) . ?
C1B C6B 1.403(6) . ?
C2B C3B 1.372(7) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.402(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.392(7) . ?
C4B C13B 1.525(7) . ?
C5B C6B 1.388(7) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.448(7) . ?
C7B C8B 1.390(6) . ?
C7B C12B 1.411(6) . ?
C8B C9B 1.378(7) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.403(7) . ?
C9B C17B 1.534(7) . ?
C10B C11B 1.383(7) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.376(7) . ?
C11B H11B 0.9300 . ?
C13B C16B 1.508(8) . ?
C13B C15B 1.512(8) . ?
C13B C14B 1.523(9) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B C20B 1.503(9) . ?
C17B C18B 1.499(8) . ?
C17B C19B 1.517(9) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B C26B 1.372(6) . ?
C21B C22B 1.378(7) . ?
C22B C23B 1.397(6) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.421(6) . ?
C24B C25B 1.426(6) . ?
C25B C26B 1.398(6) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.372(6) . ?
C28B C29B 1.444(7) . ?
C29B C34B 1.391(7) . ?
C29B C30B 1.412(7) . ?
C30B C31B 1.374(7) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.383(7) . ?
C31B H31B 0.9300 . ?
C32B C33B 1.377(7) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.391(7) . ?
C33B H33B 0.9300 . ?
C35B C36B 1.378(7) . ?
C36B C37B 1.441(6) . ?
C37B C42B 1.395(7) . ?
C37B C38B 1.405(7) . ?
C38B C39B 1.364(7) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.380(8) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.365(8) . ?
C40B H40B 0.9300 . ?
C41B C42B 1.415(7) . ?
C41B H41B 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
C28A S1A C23A 104.7(3) . . ?
C36A S2A C25A 104.6(3) . . ?
C34A S3A C27A 92.5(3) . . ?
C42A S4A C35A 92.9(3) . . ?
C1A N1A C12A 108.7(4) . . ?
C1A N1A C21A 125.3(5) . . ?
C12A N1A C21A 126.0(5) . . ?
C27A B1A C35A 125.2(5) . . ?
C27A B1A C24A 117.3(5) . . ?
C35A B1A C24A 117.4(5) . . ?
N1A C1A C2A 130.3(5) . . ?
N1A C1A C6A 108.6(5) . . ?
C2A C1A C6A 121.1(5) . . ?
C3A C2A C1A 118.1(5) . . ?
C3A C2A H2A 120.9 . . ?
C1A C2A H2A 120.9 . . ?
C2A C3A C4A 123.0(5) . . ?
C2A C3A H3A 118.5 . . ?
C4A C3A H3A 118.5 . . ?
C5A C4A C3A 117.3(4) . . ?
C5A C4A C13A 122.0(5) . . ?
C3A C4A C13A 120.7(5) . . ?
C4A C5A C6A 122.2(5) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C5A C6A C1A 118.3(5) . . ?
C5A C6A C7A 134.9(5) . . ?
C1A C6A C7A 106.7(5) . . ?
C8A C7A C12A 118.9(5) . . ?
C8A C7A C6A 134.0(5) . . ?
C12A C7A C6A 107.1(5) . . ?
C9A C8A C7A 121.4(5) . . ?
C9A C8A H8A 119.3 . . ?
C7A C8A H8A 119.3 . . ?
C8A C9A C10A 117.4(5) . . ?
C8A C9A C17A 123.2(5) . . ?
C10A C9A C17A 119.4(5) . . ?
C11A C10A C9A 123.4(5) . . ?
C11A C10A H10A 118.3 . . ?
C9A C10A H10A 118.3 . . ?
C10A C11A C12A 117.5(5) . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A H11A 121.2 . . ?
N1A C12A C11A 129.8(5) . . ?
N1A C12A C7A 108.9(5) . . ?
C11A C12A C7A 121.2(5) . . ?
C16A C13A C4A 109.8(6) . . ?
C4A C13A C15C 110.8(6) . . ?
C4A C13A C14C 110.4(7) . . ?
C15C C13A C14C 109.5(7) . . ?
C4A C13A C16C 108.4(6) . . ?
C15C C13A C16C 108.7(7) . . ?
C14C C13A C16C 109.2(7) . . ?
C16A C13A C14A 110.4(6) . . ?
C4A C13A C14A 110.9(6) . . ?
C16A C13A C15A 110.3(6) . . ?
C4A C13A C15A 109.2(5) . . ?
C14A C13A C15A 106.3(5) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C14C H14G 109.5 . . ?
C13A C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C13A C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C13A C15C H15G 109.5 . . ?
C13A C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C13A C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C13A C16C H16G 109.5 . . ?
C13A C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C13A C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C19A C17A C18A 108.6(6) . . ?
C19A C17A C20A 108.4(6) . . ?
C18A C17A C20A 107.5(6) . . ?
C19A C17A C9A 112.6(5) . . ?
C18A C17A C9A 109.8(5) . . ?
C20A C17A C9A 109.8(5) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A C26A 120.6(5) . . ?
C22A C21A N1A 119.6(5) . . ?
C26A C21A N1A 119.8(5) . . ?
C21A C22A C23A 119.9(5) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C22A C23A C24A 122.7(5) . . ?
C22A C23A S1A 113.1(4) . . ?
C24A C23A S1A 124.2(4) . . ?
C25A C24A C23A 114.4(5) . . ?
C25A C24A B1A 123.0(5) . . ?
C23A C24A B1A 122.5(5) . . ?
C26A C25A C24A 122.6(5) . . ?
C26A C25A S2A 113.0(4) . . ?
C24A C25A S2A 124.4(4) . . ?
C21A C26A C25A 119.7(5) . . ?
C21A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C28A C27A B1A 125.6(5) . . ?
C28A C27A S3A 109.7(4) . . ?
B1A C27A S3A 124.8(4) . . ?
C27A C28A C29A 115.4(5) . . ?
C27A C28A S1A 124.8(4) . . ?
C29A C28A S1A 119.8(4) . . ?
C30A C29A C34A 120.2(5) . . ?
C30A C29A C28A 129.9(5) . . ?
C34A C29A C28A 109.9(5) . . ?
C31A C30A C29A 119.2(6) . . ?
C31A C30A H30A 120.4 . . ?
C29A C30A H30A 120.4 . . ?
C30A C31A C32A 120.1(6) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C33A C32A C31A 121.8(6) . . ?
C33A C32A H32A 119.1 . . ?
C31A C32A H32A 119.1 . . ?
C32A C33A C34A 118.1(6) . . ?
C32A C33A H33A 120.9 . . ?
C34A C33A H33A 120.9 . . ?
C33A C34A C29A 120.5(6) . . ?
C33A C34A S3A 127.2(5) . . ?
C29A C34A S3A 112.4(4) . . ?
C36A C35A B1A 124.2(5) . . ?
C36A C35A S4A 110.4(4) . . ?
B1A C35A S4A 125.4(5) . . ?
C35A C36A C37A 113.7(6) . . ?
C35A C36A S2A 126.2(4) . . ?
C37A C36A S2A 120.1(5) . . ?
C42A C37A C38A 119.3(6) . . ?
C42A C37A C36A 111.8(6) . . ?
C38A C37A C36A 128.8(7) . . ?
C39A C38A C37A 118.0(7) . . ?
C39A C38A H38A 121.0 . . ?
C37A C38A H38A 121.0 . . ?
C40A C39A C38A 121.2(9) . . ?
C40A C39A H39A 119.4 . . ?
C38A C39A H39A 119.4 . . ?
C39A C40A C41A 122.8(8) . . ?
C39A C40A H40A 118.6 . . ?
C41A C40A H40A 118.6 . . ?
C40A C41A C42A 116.9(8) . . ?
C40A C41A H41A 121.6 . . ?
C42A C41A H41A 121.6 . . ?
C37A C42A C41A 121.8(7) . . ?
C37A C42A S4A 111.3(5) . . ?
C41A C42A S4A 126.9(6) . . ?
C28B S1B C23B 104.4(2) . . ?
C36B S2B C25B 104.9(2) . . ?
C34B S3B C27B 92.3(2) . . ?
C42B S4B C35B 92.5(3) . . ?
C1B N1B C12B 108.1(4) . . ?
C1B N1B C21B 124.8(4) . . ?
C12B N1B C21B 125.9(4) . . ?
C35B B1B C27B 125.1(5) . . ?
C35B B1B C24B 118.0(5) . . ?
C27B B1B C24B 116.9(4) . . ?
C2B C1B N1B 129.3(5) . . ?
C2B C1B C6B 121.0(5) . . ?
N1B C1B C6B 109.5(5) . . ?
C3B C2B C1B 117.9(5) . . ?
C3B C2B H2B 121.1 . . ?
C1B C2B H2B 121.1 . . ?
C2B C3B C4B 123.4(5) . . ?
C2B C3B H3B 118.3 . . ?
C4B C3B H3B 118.3 . . ?
C5B C4B C3B 117.5(5) . . ?
C5B C4B C13B 122.8(5) . . ?
C3B C4B C13B 119.8(5) . . ?
C6B C5B C4B 120.8(5) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5B C6B C1B 119.5(5) . . ?
C5B C6B C7B 133.3(5) . . ?
C1B C6B C7B 107.1(4) . . ?
C8B C7B C12B 119.3(5) . . ?
C8B C7B C6B 134.2(5) . . ?
C12B C7B C6B 106.5(4) . . ?
C9B C8B C7B 121.3(5) . . ?
C9B C8B H8B 119.3 . . ?
C7B C8B H8B 119.3 . . ?
C8B C9B C10B 117.3(5) . . ?
C8B C9B C17B 121.6(5) . . ?
C10B C9B C17B 121.0(5) . . ?
C11B C10B C9B 123.4(5) . . ?
C11B C10B H10B 118.3 . . ?
C9B C10B H10B 118.3 . . ?
C12B C11B C10B 117.7(5) . . ?
C12B C11B H11B 121.1 . . ?
C10B C11B H11B 121.1 . . ?
C11B C12B N1B 130.2(5) . . ?
C11B C12B C7B 120.9(5) . . ?
N1B C12B C7B 108.9(4) . . ?
C16B C13B C15B 108.8(6) . . ?
C16B C13B C14B 109.3(6) . . ?
C15B C13B C14B 106.9(6) . . ?
C16B C13B C4B 109.1(5) . . ?
C15B C13B C4B 112.7(5) . . ?
C14B C13B C4B 110.1(6) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C20B C17B C18B 109.7(7) . . ?
C20B C17B C19B 106.5(6) . . ?
C18B C17B C19B 107.8(6) . . ?
C20B C17B C9B 112.7(5) . . ?
C18B C17B C9B 108.5(5) . . ?
C19B C17B C9B 111.5(6) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C26B C21B C22B 120.9(5) . . ?
C26B C21B N1B 119.9(5) . . ?
C22B C21B N1B 119.2(5) . . ?
C21B C22B C23B 119.5(5) . . ?
C21B C22B H22B 120.3 . . ?
C23B C22B H22B 120.3 . . ?
C22B C23B C24B 122.7(5) . . ?
C22B C23B S1B 112.8(4) . . ?
C24B C23B S1B 124.5(4) . . ?
C25B C24B C23B 114.7(4) . . ?
C25B C24B B1B 122.2(4) . . ?
C23B C24B B1B 122.8(5) . . ?
C26B C25B C24B 122.3(4) . . ?
C26B C25B S2B 113.2(4) . . ?
C24B C25B S2B 124.6(4) . . ?
C21B C26B C25B 119.8(5) . . ?
C21B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C28B C27B B1B 125.2(5) . . ?
C28B C27B S3B 109.8(4) . . ?
B1B C27B S3B 125.0(4) . . ?
C27B C28B C29B 115.3(4) . . ?
C27B C28B S1B 125.2(4) . . ?
C29B C28B S1B 119.4(4) . . ?
C34B C29B C30B 119.9(5) . . ?
C34B C29B C28B 110.3(5) . . ?
C30B C29B C28B 129.9(5) . . ?
C31B C30B C29B 118.2(5) . . ?
C31B C30B H30B 120.9 . . ?
C29B C30B H30B 120.9 . . ?
C30B C31B C32B 121.6(6) . . ?
C30B C31B H31B 119.2 . . ?
C32B C31B H31B 119.2 . . ?
C33B C32B C31B 120.7(6) . . ?
C33B C32B H32B 119.7 . . ?
C31B C32B H32B 119.7 . . ?
C32B C33B C34B 118.9(5) . . ?
C32B C33B H33B 120.6 . . ?
C34B C33B H33B 120.6 . . ?
C29B C34B C33B 120.7(5) . . ?
C29B C34B S3B 112.2(4) . . ?
C33B C34B S3B 127.0(5) . . ?
C36B C35B B1B 124.1(5) . . ?
C36B C35B S4B 110.4(4) . . ?
B1B C35B S4B 125.5(4) . . ?
C35B C36B C37B 114.4(5) . . ?
C35B C36B S2B 125.8(4) . . ?
C37B C36B S2B 119.8(4) . . ?
C42B C37B C38B 119.0(5) . . ?
C42B C37B C36B 110.4(5) . . ?
C38B C37B C36B 130.5(5) . . ?
C39B C38B C37B 120.1(6) . . ?
C39B C38B H38B 119.9 . . ?
C37B C38B H38B 119.9 . . ?
C38B C39B C40B 119.9(6) . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 122.8(6) . . ?
C41B C40B H40B 118.6 . . ?
C39B C40B H40B 118.6 . . ?
C40B C41B C42B 117.5(6) . . ?
C40B C41B H41B 121.3 . . ?
C42B C41B H41B 121.3 . . ?
C37B C42B C41B 120.7(5) . . ?
C37B C42B S4B 112.3(4) . . ?
C41B C42B S4B 127.0(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
C12A N1A C1A C2A -176.3(6) . . . . ?
C21A N1A C1A C2A 2.3(9) . . . . ?
C12A N1A C1A C6A 0.4(6) . . . . ?
C21A N1A C1A C6A 178.9(5) . . . . ?
N1A C1A C2A C3A 175.6(5) . . . . ?
C6A C1A C2A C3A -0.7(8) . . . . ?
C1A C2A C3A C4A 0.7(9) . . . . ?
C2A C3A C4A C5A 0.3(8) . . . . ?
C2A C3A C4A C13A 179.5(5) . . . . ?
C3A C4A C5A C6A -1.5(8) . . . . ?
C13A C4A C5A C6A 179.3(5) . . . . ?
C4A C5A C6A C1A 1.5(8) . . . . ?
C4A C5A C6A C7A -174.6(6) . . . . ?
N1A C1A C6A C5A -177.4(5) . . . . ?
C2A C1A C6A C5A -0.4(8) . . . . ?
N1A C1A C6A C7A -0.3(6) . . . . ?
C2A C1A C6A C7A 176.8(5) . . . . ?
C5A C6A C7A C8A -4.7(11) . . . . ?
C1A C6A C7A C8A 178.8(6) . . . . ?
C5A C6A C7A C12A 176.5(6) . . . . ?
C1A C6A C7A C12A 0.1(6) . . . . ?
C12A C7A C8A C9A 0.1(8) . . . . ?
C6A C7A C8A C9A -178.5(6) . . . . ?
C7A C8A C9A C10A 1.2(8) . . . . ?
C7A C8A C9A C17A -178.6(5) . . . . ?
C8A C9A C10A C11A -1.4(8) . . . . ?
C17A C9A C10A C11A 178.4(5) . . . . ?
C9A C10A C11A C12A 0.1(9) . . . . ?
C1A N1A C12A C11A -177.4(6) . . . . ?
C21A N1A C12A C11A 4.1(9) . . . . ?
C1A N1A C12A C7A -0.3(6) . . . . ?
C21A N1A C12A C7A -178.9(5) . . . . ?
C10A C11A C12A N1A 178.1(5) . . . . ?
C10A C11A C12A C7A 1.3(8) . . . . ?
C8A C7A C12A N1A -178.8(5) . . . . ?
C6A C7A C12A N1A 0.1(6) . . . . ?
C8A C7A C12A C11A -1.4(8) . . . . ?
C6A C7A C12A C11A 177.5(5) . . . . ?
C5A C4A C13A C16A 72.1(8) . . . . ?
C3A C4A C13A C16A -107.0(8) . . . . ?
C5A C4A C13A C15C -8.7(9) . . . . ?
C3A C4A C13A C15C 172.1(8) . . . . ?
C5A C4A C13A C14C -130.1(10) . . . . ?
C3A C4A C13A C14C 50.8(10) . . . . ?
C5A C4A C13A C16C 110.4(10) . . . . ?
C3A C4A C13A C16C -68.7(10) . . . . ?
C5A C4A C13A C14A -165.7(7) . . . . ?
C3A C4A C13A C14A 15.2(8) . . . . ?
C5A C4A C13A C15A -48.9(8) . . . . ?
C3A C4A C13A C15A 132.0(7) . . . . ?
C8A C9A C17A C19A -3.7(8) . . . . ?
C10A C9A C17A C19A 176.6(6) . . . . ?
C8A C9A C17A C18A 117.4(6) . . . . ?
C10A C9A C17A C18A -62.3(7) . . . . ?
C8A C9A C17A C20A -124.6(6) . . . . ?
C10A C9A C17A C20A 55.6(7) . . . . ?
C1A N1A C21A C22A -117.8(6) . . . . ?
C12A N1A C21A C22A 60.5(8) . . . . ?
C1A N1A C21A C26A 63.5(7) . . . . ?
C12A N1A C21A C26A -118.2(6) . . . . ?
C26A C21A C22A C23A 1.1(8) . . . . ?
N1A C21A C22A C23A -177.6(4) . . . . ?
C21A C22A C23A C24A 1.2(8) . . . . ?
C21A C22A C23A S1A -177.6(4) . . . . ?
C28A S1A C23A C22A -170.4(4) . . . . ?
C28A S1A C23A C24A 10.8(5) . . . . ?
C22A C23A C24A C25A -3.6(7) . . . . ?
S1A C23A C24A C25A 175.1(3) . . . . ?
C22A C23A C24A B1A 172.3(4) . . . . ?
S1A C23A C24A B1A -9.1(7) . . . . ?
C27A B1A C24A C25A 176.6(4) . . . . ?
C35A B1A C24A C25A -4.1(7) . . . . ?
C27A B1A C24A C23A 1.1(7) . . . . ?
C35A B1A C24A C23A -179.6(4) . . . . ?
C23A C24A C25A C26A 4.0(7) . . . . ?
B1A C24A C25A C26A -171.8(4) . . . . ?
C23A C24A C25A S2A -178.7(3) . . . . ?
B1A C24A C25A S2A 5.5(7) . . . . ?
C36A S2A C25A C26A 174.1(4) . . . . ?
C36A S2A C25A C24A -3.4(5) . . . . ?
C22A C21A C26A C25A -0.6(8) . . . . ?
N1A C21A C26A C25A 178.0(4) . . . . ?
C24A C25A C26A C21A -2.1(8) . . . . ?
S2A C25A C26A C21A -179.7(4) . . . . ?
C35A B1A C27A C28A -175.5(4) . . . . ?
C24A B1A C27A C28A 3.7(7) . . . . ?
C35A B1A C27A S3A 4.5(7) . . . . ?
C24A B1A C27A S3A -176.3(3) . . . . ?
C34A S3A C27A C28A 1.3(4) . . . . ?
C34A S3A C27A B1A -178.7(4) . . . . ?
B1A C27A C28A C29A 178.3(4) . . . . ?
S3A C27A C28A C29A -1.7(5) . . . . ?
B1A C27A C28A S1A -0.1(7) . . . . ?
S3A C27A C28A S1A 179.9(3) . . . . ?
C23A S1A C28A C27A -6.3(5) . . . . ?
C23A S1A C28A C29A 175.3(4) . . . . ?
C27A C28A C29A C30A -177.3(5) . . . . ?
S1A C28A C29A C30A 1.2(7) . . . . ?
C27A C28A C29A C34A 1.2(6) . . . . ?
S1A C28A C29A C34A 179.7(3) . . . . ?
C34A C29A C30A C31A -0.8(8) . . . . ?
C28A C29A C30A C31A 177.6(5) . . . . ?
C29A C30A C31A C32A 1.1(8) . . . . ?
C30A C31A C32A C33A -0.6(9) . . . . ?
C31A C32A C33A C34A -0.3(9) . . . . ?
C32A C33A C34A C29A 0.6(8) . . . . ?
C32A C33A C34A S3A -177.8(4) . . . . ?
C30A C29A C34A C33A -0.1(8) . . . . ?
C28A C29A C34A C33A -178.7(5) . . . . ?
C30A C29A C34A S3A 178.5(4) . . . . ?
C28A C29A C34A S3A -0.1(5) . . . . ?
C27A S3A C34A C33A 177.8(5) . . . . ?
C27A S3A C34A C29A -0.7(4) . . . . ?
C27A B1A C35A C36A -179.7(5) . . . . ?
C24A B1A C35A C36A 1.0(7) . . . . ?
C27A B1A C35A S4A -0.3(7) . . . . ?
C24A B1A C35A S4A -179.5(3) . . . . ?
C42A S4A C35A C36A -0.6(4) . . . . ?
C42A S4A C35A B1A 179.9(4) . . . . ?
B1A C35A C36A C37A -179.5(4) . . . . ?
S4A C35A C36A C37A 1.0(5) . . . . ?
B1A C35A C36A S2A 0.6(7) . . . . ?
S4A C35A C36A S2A -178.9(3) . . . . ?
C25A S2A C36A C35A 0.4(5) . . . . ?
C25A S2A C36A C37A -179.5(4) . . . . ?
C35A C36A C37A C42A -1.0(6) . . . . ?
S2A C36A C37A C42A 178.9(4) . . . . ?
C35A C36A C37A C38A -179.8(5) . . . . ?
S2A C36A C37A C38A 0.2(7) . . . . ?
C42A C37A C38A C39A -0.1(8) . . . . ?
C36A C37A C38A C39A 178.6(5) . . . . ?
C37A C38A C39A C40A -0.1(9) . . . . ?
C38A C39A C40A C41A 1.2(11) . . . . ?
C39A C40A C41A C42A -1.9(10) . . . . ?
C38A C37A C42A C41A -0.6(8) . . . . ?
C36A C37A C42A C41A -179.5(5) . . . . ?
C38A C37A C42A S4A 179.4(4) . . . . ?
C36A C37A C42A S4A 0.5(6) . . . . ?
C40A C41A C42A C37A 1.6(8) . . . . ?
C40A C41A C42A S4A -178.5(5) . . . . ?
C35A S4A C42A C37A 0.0(4) . . . . ?
C35A S4A C42A C41A -179.9(5) . . . . ?
C12B N1B C1B C2B -174.8(5) . . . . ?
C21B N1B C1B C2B -6.9(8) . . . . ?
C12B N1B C1B C6B 1.4(6) . . . . ?
C21B N1B C1B C6B 169.2(4) . . . . ?
N1B C1B C2B C3B 175.8(5) . . . . ?
C6B C1B C2B C3B 0.1(8) . . . . ?
C1B C2B C3B C4B -0.7(9) . . . . ?
C2B C3B C4B C5B 1.5(9) . . . . ?
C2B C3B C4B C13B -179.1(5) . . . . ?
C3B C4B C5B C6B -1.7(8) . . . . ?
C13B C4B C5B C6B 178.9(5) . . . . ?
C4B C5B C6B C1B 1.1(8) . . . . ?
C4B C5B C6B C7B -173.4(5) . . . . ?
C2B C1B C6B C5B -0.3(8) . . . . ?
N1B C1B C6B C5B -176.8(4) . . . . ?
C2B C1B C6B C7B 175.6(5) . . . . ?
N1B C1B C6B C7B -1.0(6) . . . . ?
C5B C6B C7B C8B -2.3(10) . . . . ?
C1B C6B C7B C8B -177.3(5) . . . . ?
C5B C6B C7B C12B 175.2(5) . . . . ?
C1B C6B C7B C12B 0.2(5) . . . . ?
C12B C7B C8B C9B 0.0(7) . . . . ?
C6B C7B C8B C9B 177.2(5) . . . . ?
C7B C8B C9B C10B 3.0(7) . . . . ?
C7B C8B C9B C17B -173.2(5) . . . . ?
C8B C9B C10B C11B -3.0(8) . . . . ?
C17B C9B C10B C11B 173.3(5) . . . . ?
C9B C10B C11B C12B -0.1(8) . . . . ?
C10B C11B C12B N1B -179.0(5) . . . . ?
C10B C11B C12B C7B 3.3(7) . . . . ?
C1B N1B C12B C11B -179.2(5) . . . . ?
C21B N1B C12B C11B 13.1(8) . . . . ?
C1B N1B C12B C7B -1.2(5) . . . . ?
C21B N1B C12B C7B -168.9(4) . . . . ?
C8B C7B C12B C11B -3.2(7) . . . . ?
C6B C7B C12B C11B 178.8(4) . . . . ?
C8B C7B C12B N1B 178.6(4) . . . . ?
C6B C7B C12B N1B 0.6(5) . . . . ?
C5B C4B C13B C16B 109.5(7) . . . . ?
C3B C4B C13B C16B -69.9(8) . . . . ?
C5B C4B C13B C15B -11.4(9) . . . . ?
C3B C4B C13B C15B 169.2(6) . . . . ?
C5B C4B C13B C14B -130.7(6) . . . . ?
C3B C4B C13B C14B 50.0(8) . . . . ?
C8B C9B C17B C20B -150.1(6) . . . . ?
C10B C9B C17B C20B 33.8(8) . . . . ?
C8B C9B C17B C18B 88.1(7) . . . . ?
C10B C9B C17B C18B -87.9(7) . . . . ?
C8B C9B C17B C19B -30.4(8) . . . . ?
C10B C9B C17B C19B 153.5(6) . . . . ?
C1B N1B C21B C26B 63.3(7) . . . . ?
C12B N1B C21B C26B -131.0(5) . . . . ?
C1B N1B C21B C22B -114.8(6) . . . . ?
C12B N1B C21B C22B 50.9(7) . . . . ?
C26B C21B C22B C23B 3.2(8) . . . . ?
N1B C21B C22B C23B -178.8(4) . . . . ?
C21B C22B C23B C24B -0.3(7) . . . . ?
C21B C22B C23B S1B -178.9(4) . . . . ?
C28B S1B C23B C22B -170.6(3) . . . . ?
C28B S1B C23B C24B 10.8(5) . . . . ?
C22B C23B C24B C25B -2.6(7) . . . . ?
S1B C23B C24B C25B 175.8(3) . . . . ?
C22B C23B C24B B1B 172.3(4) . . . . ?
S1B C23B C24B B1B -9.3(6) . . . . ?
C35B B1B C24B C25B -3.4(6) . . . . ?
C27B B1B C24B C25B 175.3(4) . . . . ?
C35B B1B C24B C23B -177.9(4) . . . . ?
C27B B1B C24B C23B 0.7(6) . . . . ?
C23B C24B C25B C26B 2.9(6) . . . . ?
B1B C24B C25B C26B -172.0(4) . . . . ?
C23B C24B C25B S2B -177.3(3) . . . . ?
B1B C24B C25B S2B 7.7(6) . . . . ?
C36B S2B C25B C26B 172.5(3) . . . . ?
C36B S2B C25B C24B -7.3(4) . . . . ?
C22B C21B C26B C25B -2.9(8) . . . . ?
N1B C21B C26B C25B 179.1(4) . . . . ?
C24B C25B C26B C21B -0.3(7) . . . . ?
S2B C25B C26B C21B 179.9(4) . . . . ?
C35B B1B C27B C28B -176.5(4) . . . . ?
C24B B1B C27B C28B 5.0(7) . . . . ?
C35B B1B C27B S3B 3.2(7) . . . . ?
C24B B1B C27B S3B -175.3(3) . . . . ?
C34B S3B C27B C28B 1.0(4) . . . . ?
C34B S3B C27B B1B -178.7(4) . . . . ?
B1B C27B C28B C29B 178.5(4) . . . . ?
S3B C27B C28B C29B -1.3(5) . . . . ?
B1B C27B C28B S1B -1.7(7) . . . . ?
S3B C27B C28B S1B 178.6(3) . . . . ?
C23B S1B C28B C27B -5.4(5) . . . . ?
C23B S1B C28B C29B 174.4(4) . . . . ?
C27B C28B C29B C34B 0.9(6) . . . . ?
S1B C28B C29B C34B -179.0(3) . . . . ?
C27B C28B C29B C30B -177.6(5) . . . . ?
S1B C28B C29B C30B 2.5(7) . . . . ?
C34B C29B C30B C31B -0.7(7) . . . . ?
C28B C29B C30B C31B 177.7(5) . . . . ?
C29B C30B C31B C32B 0.9(8) . . . . ?
C30B C31B C32B C33B -0.6(8) . . . . ?
C31B C32B C33B C34B 0.0(8) . . . . ?
C30B C29B C34B C33B 0.1(7) . . . . ?
C28B C29B C34B C33B -178.5(4) . . . . ?
C30B C29B C34B S3B 178.7(3) . . . . ?
C28B C29B C34B S3B 0.0(5) . . . . ?
C32B C33B C34B C29B 0.2(7) . . . . ?
C32B C33B C34B S3B -178.1(4) . . . . ?
C27B S3B C34B C29B -0.6(4) . . . . ?
C27B S3B C34B C33B 177.8(5) . . . . ?
C27B B1B C35B C36B -178.8(4) . . . . ?
C24B B1B C35B C36B -0.3(7) . . . . ?
C27B B1B C35B S4B -0.8(7) . . . . ?
C24B B1B C35B S4B 177.7(3) . . . . ?
C42B S4B C35B C36B 0.5(4) . . . . ?
C42B S4B C35B B1B -177.7(4) . . . . ?
B1B C35B C36B C37B 178.6(4) . . . . ?
S4B C35B C36B C37B 0.4(5) . . . . ?
B1B C35B C36B S2B -0.5(7) . . . . ?
S4B C35B C36B S2B -178.8(3) . . . . ?
C25B S2B C36B C35B 3.7(5) . . . . ?
C25B S2B C36B C37B -175.4(4) . . . . ?
C35B C36B C37B C42B -1.4(6) . . . . ?
S2B C36B C37B C42B 177.8(3) . . . . ?
C35B C36B C37B C38B -179.3(5) . . . . ?
S2B C36B C37B C38B 0.0(7) . . . . ?
C42B C37B C38B C39B -0.3(7) . . . . ?
C36B C37B C38B C39B 177.5(5) . . . . ?
C37B C38B C39B C40B 0.7(8) . . . . ?
C38B C39B C40B C41B -0.3(8) . . . . ?
C39B C40B C41B C42B -0.4(8) . . . . ?
C38B C37B C42B C41B -0.5(7) . . . . ?
C36B C37B C42B C41B -178.7(4) . . . . ?
C38B C37B C42B S4B 179.9(3) . . . . ?
C36B C37B C42B S4B 1.7(5) . . . . ?
C40B C41B C42B C37B 0.8(7) . . . . ?
C40B C41B C42B S4B -179.6(4) . . . . ?
C35B S4B C42B C37B -1.3(4) . . . . ?
C35B S4B C42B C41B 179.1(4) . . . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2239641'
loop_
_audit_author_name
_audit_author_address
'Baoyun Du'
;USTC(University of Science and Technology of China)
China
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H68 B2 N2 S8'
_chemical_formula_weight         1383.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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                   12.5062(10)
_cell_length_b                   13.0995(13)
_cell_length_c                   22.288(2)
_cell_angle_alpha                96.768(3)
_cell_angle_beta                 96.462(3)
_cell_angle_gamma                90.512(3)
_cell_volume                     3602.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    12697
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112019
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12697
_reflns_number_gt                9635
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0789P)²+1.4923P] 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         12697
_refine_ls_number_parameters     892
_refine_ls_number_restraints     2199
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.151
_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
B1 B 0.4131(2) 0.1666(2) -0.03582(14) 0.0327(6) Uani 1 1 d . . . . .
B2 B 0.0713(2) 0.6660(2) -0.03590(14) 0.0347(7) Uani 1 1 d . . . . .
N1 N 0.4949(2) 0.26919(19) 0.22610(10) 0.0449(6) Uani 1 1 d . . . . .
N2 N 0.0975(2) 0.77131(19) 0.22626(10) 0.0458(6) Uani 1 1 d . . . . .
S1 S 0.37719(6) -0.00728(5) 0.05033(3) 0.04151(18) Uani 1 1 d . . . . .
S2 S 0.52820(6) 0.38389(6) 0.02096(3) 0.0467(2) Uani 1 1 d . . . . .
S3 S 0.58246(7) 0.38794(6) -0.10400(4) 0.0505(2) Uani 1 1 d . . . . .
S4 S 0.23003(6) -0.09831(6) -0.05582(4) 0.0493(2) Uani 1 1 d . . . . .
S5 S 0.14231(6) 0.49437(5) 0.05127(3) 0.04154(18) Uani 1 1 d . . . . .
S6 S -0.01966(7) 0.88272(6) 0.02084(3) 0.0473(2) Uani 1 1 d . . . . .
S7 S -0.12535(6) 0.88491(6) -0.10389(4) 0.0509(2) Uani 1 1 d . . . . .
S8 S 0.24541(6) 0.40369(6) -0.05457(4) 0.0488(2) Uani 1 1 d . . . . .
C1 C 0.3171(2) 0.0018(2) -0.02278(12) 0.0378(6) Uani 1 1 d . U . . .
C2 C 0.3276(2) 0.0804(2) -0.05775(12) 0.0360(6) Uani 1 1 d . U . . .
C3 C 0.2515(2) 0.0627(2) -0.11293(12) 0.0372(6) Uani 1 1 d . U . . .
C4 C 0.1955(2) -0.0326(2) -0.11839(13) 0.0427(7) Uani 1 1 d . U . . .
C5 C 0.1183(2) -0.0639(3) -0.16730(14) 0.0490(7) Uani 1 1 d . U . . .
H5A H 0.082876 -0.127369 -0.170424 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0959(2) 0.0010(3) -0.21063(15) 0.0538(8) Uani 1 1 d . U . . .
H6A H 0.044485 -0.018679 -0.243570 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1488(2) 0.0962(3) -0.20624(14) 0.0505(7) Uani 1 1 d . U . . .
H7A H 0.132510 0.139076 -0.236289 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2253(2) 0.1276(2) -0.15757(13) 0.0437(6) Uani 1 1 d . U . . .
H8A H 0.259270 0.191703 -0.154603 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5213(2) 0.3241(2) -0.05244(13) 0.0388(6) Uani 1 1 d . U . . .
C10 C 0.4726(2) 0.2303(2) -0.07625(12) 0.0350(6) Uani 1 1 d . U . . .
C11 C 0.4911(2) 0.2078(2) -0.13962(12) 0.0377(6) Uani 1 1 d . U . . .
C12 C 0.4634(2) 0.1200(2) -0.18017(13) 0.0441(6) Uani 1 1 d . U . . .
H12A H 0.431600 0.063618 -0.166806 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4828(3) 0.1163(3) -0.24018(15) 0.0574(8) Uani 1 1 d . U . . .
H13A H 0.461872 0.058077 -0.267190 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5327(3) 0.1975(3) -0.26053(16) 0.0667(9) Uani 1 1 d . U . . .
H14A H 0.543959 0.193873 -0.301256 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5659(3) 0.2835(3) -0.22181(15) 0.0609(8) Uani 1 1 d . U . . .
H15A H 0.600591 0.337832 -0.235538 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5464(2) 0.2876(2) -0.16106(14) 0.0445(7) Uani 1 1 d . U . . .
C17 C 0.4406(2) 0.1911(2) 0.03378(12) 0.0341(6) Uani 1 1 d . U . . .
C18 C 0.4204(2) 0.1204(2) 0.07512(12) 0.0356(6) Uani 1 1 d . U . . .
C19 C 0.4378(2) 0.1451(2) 0.13780(12) 0.0405(6) Uani 1 1 d . U . . .
H19A H 0.424309 0.096532 0.163418 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4756(2) 0.2433(2) 0.16186(13) 0.0416(6) Uani 1 1 d . U . . .
C21 C 0.4982(2) 0.3144(2) 0.12396(13) 0.0426(6) Uani 1 1 d . U . . .
H21A H 0.522698 0.380221 0.140219 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4844(2) 0.2875(2) 0.06135(12) 0.0376(6) Uani 1 1 d . U . . .
C23 C 0.5745(2) 0.2259(2) 0.26348(12) 0.0396(6) Uani 1 1 d . U . . .
C24 C 0.6420(2) 0.1457(2) 0.24930(13) 0.0474(7) Uani 1 1 d . U . . .
H24A H 0.637672 0.111003 0.210193 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7161(3) 0.1190(3) 0.29523(14) 0.0511(7) Uani 1 1 d . U . . .
H25A H 0.760973 0.064305 0.286533 0.061 Uiso 1 1 calc R U . . .
C26 C 0.7268(2) 0.1709(3) 0.35455(13) 0.0487(7) Uani 1 1 d . U . . .
C27 C 0.6598(2) 0.2517(2) 0.36692(13) 0.0477(7) Uani 1 1 d . U . . .
H27A H 0.665522 0.287446 0.405787 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5835(2) 0.2803(2) 0.32194(13) 0.0414(6) Uani 1 1 d . U . . .
C29 C 0.5049(2) 0.3611(2) 0.31997(12) 0.0416(6) Uani 1 1 d . U . . .
C30 C 0.4718(2) 0.4350(2) 0.36395(13) 0.0469(7) Uani 1 1 d . U . . .
H30A H 0.505807 0.440405 0.403555 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3896(2) 0.5002(2) 0.34954(13) 0.0471(7) Uani 1 1 d . U . . .
C32 C 0.3414(3) 0.4910(2) 0.28878(14) 0.0506(7) Uani 1 1 d . U . . .
H32A H 0.286374 0.535207 0.278473 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3725(3) 0.4192(2) 0.24393(14) 0.0494(7) Uani 1 1 d . U . . .
H33A H 0.340055 0.415312 0.204046 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4537(2) 0.3531(2) 0.26045(12) 0.0414(6) Uani 1 1 d . U . . .
C35 C 0.8152(3) 0.1383(3) 0.40131(16) 0.0699(10) Uani 1 1 d . U . . .
C36 C 0.8104(5) 0.0205(4) 0.4010(2) 0.1175(18) Uani 1 1 d . U . . .
H36A H 0.817669 -0.012178 0.360810 0.176 Uiso 1 1 calc R U . . .
H36B H 0.868001 0.000065 0.429006 0.176 Uiso 1 1 calc R U . . .
H36C H 0.742711 0.000309 0.412922 0.176 Uiso 1 1 calc R U . . .
C37 C 0.9247(4) 0.1701(5) 0.3844(2) 0.1130(17) Uani 1 1 d . U . . .
H37A H 0.932828 0.139725 0.343837 0.170 Uiso 1 1 calc R U . . .
H37B H 0.929393 0.243613 0.386341 0.170 Uiso 1 1 calc R U . . .
H37C H 0.980753 0.146877 0.412327 0.170 Uiso 1 1 calc R U . . .
C38 C 0.8034(4) 0.1871(4) 0.46584(16) 0.0906(14) Uani 1 1 d . U . . .
H38A H 0.734775 0.167511 0.476869 0.136 Uiso 1 1 calc R U . . .
H38B H 0.859724 0.163836 0.493597 0.136 Uiso 1 1 calc R U . . .
H38C H 0.808363 0.260572 0.467612 0.136 Uiso 1 1 calc R U . . .
C39 C 0.3477(3) 0.5777(3) 0.39842(15) 0.0608(9) Uani 1 1 d . U . . .
C40 C 0.3083(8) 0.5212(7) 0.4460(4) 0.081(2) Uani 0.5 1 d . U P A 1
H40A H 0.363248 0.476322 0.460344 0.121 Uiso 0.5 1 calc R U P A 1
H40B H 0.291275 0.569402 0.479208 0.121 Uiso 0.5 1 calc R U P A 1
H40C H 0.245020 0.481232 0.429024 0.121 Uiso 0.5 1 calc R U P A 1
C40A C 0.3957(9) 0.5730(8) 0.4605(4) 0.091(2) Uani 0.5 1 d . U P A 2
H40D H 0.397652 0.502661 0.468662 0.136 Uiso 0.5 1 calc R U P A 2
H40E H 0.467656 0.601356 0.465534 0.136 Uiso 0.5 1 calc R U P A 2
H40F H 0.353580 0.611784 0.488163 0.136 Uiso 0.5 1 calc R U P A 2
C41 C 0.4514(7) 0.6468(7) 0.4305(4) 0.079(2) Uani 0.5 1 d . U P A 1
H41A H 0.504925 0.602899 0.447395 0.119 Uiso 0.5 1 calc R U P A 1
H41B H 0.480712 0.682795 0.400781 0.119 Uiso 0.5 1 calc R U P A 1
H41C H 0.429850 0.695452 0.462313 0.119 Uiso 0.5 1 calc R U P A 1
C41A C 0.3412(9) 0.6859(7) 0.3813(4) 0.081(2) Uani 0.5 1 d . U P A 2
H41D H 0.308953 0.684109 0.340002 0.121 Uiso 0.5 1 calc R U P A 2
H41E H 0.298263 0.726320 0.407811 0.121 Uiso 0.5 1 calc R U P A 2
H41F H 0.412339 0.715893 0.385182 0.121 Uiso 0.5 1 calc R U P A 2
C42 C 0.2683(7) 0.6491(7) 0.3733(4) 0.0698(18) Uani 0.5 1 d . U P A 1
H42A H 0.298345 0.683126 0.343015 0.105 Uiso 0.5 1 calc R U P A 1
H42B H 0.204327 0.611204 0.355258 0.105 Uiso 0.5 1 calc R U P A 1
H42C H 0.250583 0.699374 0.405442 0.105 Uiso 0.5 1 calc R U P A 1
C42A C 0.2216(7) 0.5471(8) 0.4008(4) 0.092(2) Uani 0.5 1 d . U P A 2
H42D H 0.182543 0.548074 0.361205 0.138 Uiso 0.5 1 calc R U P A 2
H42E H 0.216600 0.479420 0.412886 0.138 Uiso 0.5 1 calc R U P A 2
H42F H 0.191465 0.595682 0.429538 0.138 Uiso 0.5 1 calc R U P A 2
C43 C 0.1722(2) 0.5033(2) -0.02201(13) 0.0383(6) Uani 1 1 d . U . . .
C44 C 0.1477(2) 0.5810(2) -0.05753(12) 0.0361(6) Uani 1 1 d . U . . .
C45 C 0.2009(2) 0.5630(2) -0.11287(12) 0.0371(6) Uani 1 1 d . U . . .
C46 C 0.2085(2) 0.6263(2) -0.15823(13) 0.0442(6) Uani 1 1 d . U . . .
H46A H 0.175935 0.689985 -0.155721 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2644(2) 0.5946(3) -0.20707(14) 0.0507(7) Uani 1 1 d . U . . .
H47A H 0.268276 0.637068 -0.237411 0.061 Uiso 1 1 calc R U . . .
C48 C 0.3147(2) 0.5005(3) -0.21147(15) 0.0547(8) Uani 1 1 d . U . . .
H48A H 0.351810 0.480672 -0.244672 0.066 Uiso 1 1 calc R U . . .
C49 C 0.3102(2) 0.4360(3) -0.16720(14) 0.0499(7) Uani 1 1 d . U . . .
H49A H 0.343546 0.372678 -0.170132 0.060 Uiso 1 1 calc R U . . .
C50 C 0.2541(2) 0.4685(2) -0.11764(13) 0.0420(6) Uani 1 1 d . U . . .
C51 C -0.0431(2) 0.8221(2) -0.05244(13) 0.0383(6) Uani 1 1 d . U . . .
C52 C -0.0045(2) 0.7286(2) -0.07639(12) 0.0361(6) Uani 1 1 d . U . . .
C53 C -0.0493(2) 0.7062(2) -0.13980(13) 0.0387(6) Uani 1 1 d . U . . .
C54 C -0.0384(2) 0.6182(2) -0.18058(13) 0.0447(7) Uani 1 1 d . U . . .
H54A H -0.002041 0.562120 -0.167082 0.054 Uiso 1 1 calc R U . . .
C55 C -0.0809(3) 0.6141(3) -0.24041(15) 0.0564(8) Uani 1 1 d . U . . .
H55A H -0.071359 0.555918 -0.267309 0.068 Uiso 1 1 calc R U . . .
C56 C -0.1380(3) 0.6959(3) -0.26115(17) 0.0659(9) Uani 1 1 d . U . . .
H56A H -0.164573 0.692613 -0.302040 0.079 Uiso 1 1 calc R U . . .
C57 C -0.1559(3) 0.7818(3) -0.22199(16) 0.0595(8) Uani 1 1 d . U . . .
H57A H -0.195694 0.835918 -0.235521 0.071 Uiso 1 1 calc R U . . .
C58 C -0.1123(2) 0.7850(2) -0.16129(14) 0.0450(7) Uani 1 1 d . U . . .
C59 C 0.0723(2) 0.6914(2) 0.03407(12) 0.0349(6) Uani 1 1 d . U . . .
C60 C 0.1096(2) 0.6223(2) 0.07570(12) 0.0361(6) Uani 1 1 d . U . . .
C61 C 0.1182(2) 0.6469(2) 0.13821(13) 0.0415(6) Uani 1 1 d . U . . .
H61A H 0.142374 0.598700 0.163826 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0903(2) 0.7447(2) 0.16222(13) 0.0426(6) Uani 1 1 d . U . . .
C63 C 0.0522(2) 0.8147(2) 0.12379(13) 0.0428(6) Uani 1 1 d . U . . .
H63A H 0.034129 0.880224 0.139791 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0407(2) 0.7874(2) 0.06131(13) 0.0392(6) Uani 1 1 d . U . . .
C65 C 0.0353(2) 0.7256(2) 0.26491(13) 0.0420(6) Uani 1 1 d . U . . .
C66 C -0.0376(2) 0.6443(2) 0.25202(14) 0.0488(7) Uani 1 1 d . U . . .
H66A H -0.051988 0.610571 0.212780 0.059 Uiso 1 1 calc R U . . .
C67 C -0.0885(3) 0.6148(3) 0.29884(15) 0.0561(8) Uani 1 1 d . U . . .
H67A H -0.136270 0.558777 0.290740 0.067 Uiso 1 1 calc R U . . .
C68 C -0.0716(3) 0.6654(3) 0.35858(14) 0.0560(8) Uani 1 1 d . U . . .
C69 C 0.0002(2) 0.7484(3) 0.36994(14) 0.0510(7) Uani 1 1 d . U . . .
H69A H 0.012097 0.784064 0.408795 0.061 Uiso 1 1 calc R U . . .
C70 C 0.0550(2) 0.7790(2) 0.32336(12) 0.0421(6) Uani 1 1 d . U . . .
C71 C 0.1324(2) 0.8609(2) 0.32070(13) 0.0420(6) Uani 1 1 d . U . . .
C72 C 0.1873(2) 0.9333(2) 0.36436(14) 0.0485(7) Uani 1 1 d . U . . .
H72A H 0.172496 0.937056 0.404519 0.058 Uiso 1 1 calc R U . . .
C73 C 0.2634(3) 0.9997(2) 0.34899(14) 0.0506(7) Uani 1 1 d . U . . .
C74 C 0.2810(3) 0.9934(3) 0.28720(14) 0.0533(8) Uani 1 1 d . U . . .
H74A H 0.329927 1.039433 0.275933 0.064 Uiso 1 1 calc R U . . .
C75 C 0.2292(3) 0.9223(3) 0.24293(14) 0.0513(7) Uani 1 1 d . U . . .
H75A H 0.243301 0.919334 0.202676 0.062 Uiso 1 1 calc R U . . .
C76 C 0.1550(2) 0.8548(2) 0.26023(13) 0.0432(6) Uani 1 1 d . U . . .
C77 C -0.1329(4) 0.6286(4) 0.40808(18) 0.0845(11) Uani 1 1 d . U . . .
C78 C -0.2500(5) 0.6515(7) 0.3943(3) 0.166(2) Uani 1 1 d . U . . .
H78A H -0.258269 0.724259 0.394339 0.249 Uiso 1 1 calc R U . . .
H78B H -0.277057 0.616821 0.355131 0.249 Uiso 1 1 calc R U . . .
H78C H -0.289520 0.627955 0.424791 0.249 Uiso 1 1 calc R U . . .
C79 C -0.1303(7) 0.5168(5) 0.4069(3) 0.164(2) Uani 1 1 d . U . . .
H79A H -0.154072 0.484919 0.366511 0.245 Uiso 1 1 calc R U . . .
H79B H -0.058076 0.496612 0.418687 0.245 Uiso 1 1 calc R U . . .
H79C H -0.176960 0.495472 0.434666 0.245 Uiso 1 1 calc R U . . .
C80 C -0.0966(6) 0.6803(5) 0.4698(2) 0.149(2) Uani 1 1 d . U . . .
H80A H -0.098935 0.753461 0.469553 0.224 Uiso 1 1 calc R U . . .
H80B H -0.143079 0.659882 0.497954 0.224 Uiso 1 1 calc R U . . .
H80C H -0.024195 0.661023 0.481975 0.224 Uiso 1 1 calc R U . . .
C81 C 0.3292(3) 1.0767(3) 0.39670(16) 0.0637(9) Uani 1 1 d . U . . .
C82 C 0.4484(4) 1.0528(5) 0.3978(3) 0.1399(19) Uani 1 1 d . U . . .
H82A H 0.469945 1.054782 0.357901 0.210 Uiso 1 1 calc R U . . .
H82B H 0.489822 1.103066 0.426096 0.210 Uiso 1 1 calc R U . . .
H82C H 0.460651 0.985661 0.409992 0.210 Uiso 1 1 calc R U . . .
C83 C 0.3037(5) 1.0720(5) 0.4596(2) 0.1294(18) Uani 1 1 d . U . . .
H83A H 0.310323 1.002623 0.469211 0.194 Uiso 1 1 calc R U . . .
H83B H 0.352810 1.116250 0.487434 0.194 Uiso 1 1 calc R U . . .
H83C H 0.231366 1.094022 0.462939 0.194 Uiso 1 1 calc R U . . .
C84 C 0.3188(5) 1.1840(4) 0.3822(3) 0.1322(18) Uani 1 1 d . U . . .
H84A H 0.335286 1.187417 0.341413 0.198 Uiso 1 1 calc R U . . .
H84B H 0.246464 1.205883 0.385608 0.198 Uiso 1 1 calc R U . . .
H84C H 0.367909 1.228112 0.410102 0.198 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C10 1.542(4) . ?
B1 C17 1.545(4) . ?
B1 C2 1.546(4) . ?
B2 C52 1.543(4) . ?
B2 C44 1.543(4) . ?
B2 C59 1.554(4) . ?
N1 C23 1.393(4) . ?
N1 C34 1.400(4) . ?
N1 C20 1.425(3) . ?
N2 C76 1.398(4) . ?
N2 C65 1.404(4) . ?
N2 C62 1.421(4) . ?
S1 C1 1.734(3) . ?
S1 C18 1.759(3) . ?
S2 C9 1.721(3) . ?
S2 C22 1.753(3) . ?
S3 C16 1.736(3) . ?
S3 C9 1.737(3) . ?
S4 C1 1.736(3) . ?
S4 C4 1.740(3) . ?
S5 C43 1.733(3) . ?
S5 C60 1.766(3) . ?
S6 C51 1.722(3) . ?
S6 C64 1.753(3) . ?
S7 C51 1.738(3) . ?
S7 C58 1.742(3) . ?
S8 C43 1.736(3) . ?
S8 C50 1.738(3) . ?
C1 C2 1.376(4) . ?
C2 C3 1.462(4) . ?
C3 C8 1.396(4) . ?
C3 C4 1.411(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.368(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.384(4) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(4) . ?
C10 C11 1.453(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.366(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.397(4) . ?
C15 H15A 0.9300 . ?
C17 C22 1.415(4) . ?
C17 C18 1.421(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.391(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.377(4) . ?
C21 C22 1.389(4) . ?
C21 H21A 0.9300 . ?
C23 C24 1.384(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.380(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.405(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.378(4) . ?
C26 C35 1.531(4) . ?
C27 C28 1.391(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.452(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.398(4) . ?
C30 C31 1.377(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.410(4) . ?
C31 C39 1.539(4) . ?
C32 C33 1.381(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.387(4) . ?
C33 H33A 0.9300 . ?
C35 C38 1.527(5) . ?
C35 C37 1.528(6) . ?
C35 C36 1.543(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40A 1.453(9) . ?
C39 C42 1.480(8) . ?
C39 C40 1.487(8) . ?
C39 C41A 1.511(9) . ?
C39 C41 1.621(9) . ?
C39 C42A 1.632(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43 C44 1.378(4) . ?
C44 C45 1.463(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.409(4) . ?
C46 C47 1.384(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.388(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.378(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.401(4) . ?
C49 H49A 0.9300 . ?
C51 C52 1.390(4) . ?
C52 C53 1.456(4) . ?
C53 C54 1.399(4) . ?
C53 C58 1.400(4) . ?
C54 C55 1.374(4) . ?
C54 H54A 0.9300 . ?
C55 C56 1.389(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.376(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.396(4) . ?
C57 H57A 0.9300 . ?
C59 C64 1.410(4) . ?
C59 C60 1.417(4) . ?
C60 C61 1.384(4) . ?
C61 C62 1.392(4) . ?
C61 H61A 0.9300 . ?
C62 C63 1.380(4) . ?
C63 C64 1.387(4) . ?
C63 H63A 0.9300 . ?
C65 C66 1.378(4) . ?
C65 C70 1.399(4) . ?
C66 C67 1.372(4) . ?
C66 H66A 0.9300 . ?
C67 C68 1.408(4) . ?
C67 H67A 0.9300 . ?
C68 C69 1.385(4) . ?
C68 C77 1.532(5) . ?
C69 C70 1.401(4) . ?
C69 H69A 0.9300 . ?
C70 C71 1.450(4) . ?
C71 C72 1.392(4) . ?
C71 C76 1.401(4) . ?
C72 C73 1.381(4) . ?
C72 H72A 0.9300 . ?
C73 C74 1.412(4) . ?
C73 C81 1.537(5) . ?
C74 C75 1.375(4) . ?
C74 H74A 0.9300 . ?
C75 C76 1.392(4) . ?
C75 H75A 0.9300 . ?
C77 C79 1.462(7) . ?
C77 C80 1.481(6) . ?
C77 C78 1.503(8) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C83 1.481(6) . ?
C81 C84 1.482(6) . ?
C81 C82 1.524(6) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 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
C10 B1 C17 117.3(2) . . ?
C10 B1 C2 126.6(2) . . ?
C17 B1 C2 116.1(2) . . ?
C52 B2 C44 126.8(3) . . ?
C52 B2 C59 117.1(2) . . ?
C44 B2 C59 116.1(2) . . ?
C23 N1 C34 108.1(2) . . ?
C23 N1 C20 124.3(2) . . ?
C34 N1 C20 126.6(2) . . ?
C76 N2 C65 108.1(2) . . ?
C76 N2 C62 126.7(2) . . ?
C65 N2 C62 124.6(2) . . ?
C1 S1 C18 102.04(13) . . ?
C9 S2 C22 103.31(13) . . ?
C16 S3 C9 90.54(14) . . ?
C1 S4 C4 90.44(14) . . ?
C43 S5 C60 101.97(13) . . ?
C51 S6 C64 103.19(13) . . ?
C51 S7 C58 90.55(14) . . ?
C43 S8 C50 90.32(13) . . ?
C2 C1 S1 128.0(2) . . ?
C2 C1 S4 115.3(2) . . ?
S1 C1 S4 116.66(16) . . ?
C1 C2 C3 109.4(2) . . ?
C1 C2 B1 119.3(2) . . ?
C3 C2 B1 131.3(3) . . ?
C8 C3 C4 118.0(3) . . ?
C8 C3 C2 129.2(3) . . ?
C4 C3 C2 112.8(3) . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 S4 126.1(2) . . ?
C3 C4 S4 111.8(2) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C3 119.9(3) . . ?
C7 C8 H8A 120.1 . . ?
C3 C8 H8A 120.1 . . ?
C10 C9 S2 128.1(2) . . ?
C10 C9 S3 115.0(2) . . ?
S2 C9 S3 116.86(16) . . ?
C9 C10 C11 109.2(2) . . ?
C9 C10 B1 120.4(2) . . ?
C11 C10 B1 130.3(2) . . ?
C12 C11 C16 117.4(3) . . ?
C12 C11 C10 129.3(3) . . ?
C16 C11 C10 113.3(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 118.3(3) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
C15 C16 C11 121.9(3) . . ?
C15 C16 S3 126.2(2) . . ?
C11 C16 S3 111.8(2) . . ?
C22 C17 C18 114.8(2) . . ?
C22 C17 B1 122.3(2) . . ?
C18 C17 B1 122.9(2) . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 S1 115.0(2) . . ?
C17 C18 S1 122.1(2) . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 N1 119.8(3) . . ?
C19 C20 N1 119.8(3) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C17 122.7(3) . . ?
C21 C22 S2 113.2(2) . . ?
C17 C22 S2 124.1(2) . . ?
C24 C23 N1 129.5(3) . . ?
C24 C23 C28 121.1(3) . . ?
N1 C23 C28 109.4(2) . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 H24A 121.2 . . ?
C23 C24 H24A 121.2 . . ?
C24 C25 C26 122.9(3) . . ?
C24 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C35 123.3(3) . . ?
C25 C26 C35 118.7(3) . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 C29 134.0(3) . . ?
C23 C28 C29 106.5(2) . . ?
C30 C29 C34 119.5(3) . . ?
C30 C29 C28 133.3(3) . . ?
C34 C29 C28 107.1(2) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 C39 121.4(3) . . ?
C32 C31 C39 120.6(3) . . ?
C33 C32 C31 122.8(3) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C32 C33 C34 117.7(3) . . ?
C32 C33 H33A 121.2 . . ?
C34 C33 H33A 121.2 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 N1 129.8(3) . . ?
C29 C34 N1 108.9(2) . . ?
C38 C35 C37 108.9(4) . . ?
C38 C35 C26 112.3(3) . . ?
C37 C35 C26 108.9(3) . . ?
C38 C35 C36 107.8(4) . . ?
C37 C35 C36 109.1(4) . . ?
C26 C35 C36 109.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C40 113.5(6) . . ?
C40A C39 C41A 113.3(6) . . ?
C40A C39 C31 115.8(4) . . ?
C42 C39 C31 113.6(4) . . ?
C40 C39 C31 109.2(4) . . ?
C41A C39 C31 113.4(4) . . ?
C42 C39 C41 107.0(5) . . ?
C40 C39 C41 107.0(6) . . ?
C31 C39 C41 106.1(4) . . ?
C40A C39 C42A 103.2(6) . . ?
C41A C39 C42A 102.5(6) . . ?
C31 C39 C42A 106.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C44 C43 S5 128.3(2) . . ?
C44 C43 S8 115.4(2) . . ?
S5 C43 S8 116.36(16) . . ?
C43 C44 C45 109.4(2) . . ?
C43 C44 B2 119.1(2) . . ?
C45 C44 B2 131.5(2) . . ?
C46 C45 C50 118.0(3) . . ?
C46 C45 C44 129.3(3) . . ?
C50 C45 C44 112.6(2) . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 118.1(3) . . ?
C48 C49 H49A 120.9 . . ?
C50 C49 H49A 120.9 . . ?
C49 C50 C45 122.0(3) . . ?
C49 C50 S8 125.9(2) . . ?
C45 C50 S8 112.1(2) . . ?
C52 C51 S6 128.4(2) . . ?
C52 C51 S7 115.0(2) . . ?
S6 C51 S7 116.60(16) . . ?
C51 C52 C53 109.0(2) . . ?
C51 C52 B2 120.3(2) . . ?
C53 C52 B2 130.7(3) . . ?
C54 C53 C58 117.3(3) . . ?
C54 C53 C52 129.0(3) . . ?
C58 C53 C52 113.7(3) . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C56 C57 C58 117.9(3) . . ?
C56 C57 H57A 121.1 . . ?
C58 C57 H57A 121.1 . . ?
C57 C58 C53 122.5(3) . . ?
C57 C58 S7 125.8(2) . . ?
C53 C58 S7 111.7(2) . . ?
C64 C59 C60 114.6(2) . . ?
C64 C59 B2 122.4(2) . . ?
C60 C59 B2 122.9(2) . . ?
C61 C60 C59 123.4(3) . . ?
C61 C60 S5 114.6(2) . . ?
C59 C60 S5 122.0(2) . . ?
C60 C61 C62 119.1(3) . . ?
C60 C61 H61A 120.4 . . ?
C62 C61 H61A 120.4 . . ?
C63 C62 C61 119.9(3) . . ?
C63 C62 N2 119.9(3) . . ?
C61 C62 N2 120.1(3) . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 122.7(3) . . ?
C63 C64 S6 113.0(2) . . ?
C59 C64 S6 124.2(2) . . ?
C66 C65 C70 121.4(3) . . ?
C66 C65 N2 129.8(3) . . ?
C70 C65 N2 108.7(3) . . ?
C67 C66 C65 118.0(3) . . ?
C67 C66 H66A 121.0 . . ?
C65 C66 H66A 121.0 . . ?
C66 C67 C68 123.0(3) . . ?
C66 C67 H67A 118.5 . . ?
C68 C67 H67A 118.5 . . ?
C69 C68 C67 117.8(3) . . ?
C69 C68 C77 122.4(3) . . ?
C67 C68 C77 119.8(3) . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 H69A 119.7 . . ?
C70 C69 H69A 119.7 . . ?
C65 C70 C69 119.2(3) . . ?
C65 C70 C71 107.3(2) . . ?
C69 C70 C71 133.5(3) . . ?
C72 C71 C76 119.6(3) . . ?
C72 C71 C70 133.6(3) . . ?
C76 C71 C70 106.7(3) . . ?
C73 C72 C71 121.1(3) . . ?
C73 C72 H72A 119.5 . . ?
C71 C72 H72A 119.5 . . ?
C72 C73 C74 117.6(3) . . ?
C72 C73 C81 122.2(3) . . ?
C74 C73 C81 120.2(3) . . ?
C75 C74 C73 123.0(3) . . ?
C75 C74 H74A 118.5 . . ?
C73 C74 H74A 118.5 . . ?
C74 C75 C76 117.9(3) . . ?
C74 C75 H75A 121.0 . . ?
C76 C75 H75A 121.0 . . ?
C75 C76 N2 130.0(3) . . ?
C75 C76 C71 120.8(3) . . ?
N2 C76 C71 109.1(3) . . ?
C79 C77 C80 110.9(5) . . ?
C79 C77 C78 104.6(5) . . ?
C80 C77 C78 107.2(5) . . ?
C79 C77 C68 111.6(4) . . ?
C80 C77 C68 113.5(3) . . ?
C78 C77 C68 108.6(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C84 109.2(4) . . ?
C83 C81 C82 105.6(4) . . ?
C84 C81 C82 106.0(4) . . ?
C83 C81 C73 113.8(3) . . ?
C84 C81 C73 112.3(3) . . ?
C82 C81 C73 109.5(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.053



