#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:12:50 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710561
loop_
_publ_author_name
'Duneș, Gabriel'
'Soran, Albert'
'Silvestru, Cristian'
_publ_section_title
;
 Organopnictogen(III) bis(arylthiolates) containing NCN-aryl pincer
 ligands: from synthesis and characterization to reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01436J
_journal_year                    2022
_chemical_formula_moiety         'C32 H41 Bi N2 O2 S2'
_chemical_formula_sum            'C32 H41 Bi N2 O2 S2'
_chemical_formula_weight         758.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-18 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4719(4)
_cell_length_b                   19.9683(8)
_cell_length_c                   15.1511(5)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    104.(2)
_cell_measurement_theta_max      28.2850
_cell_measurement_theta_min      2.2668
_cell_volume                     3043.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      104.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44530
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_exptl_absorpt_coefficient_mu    5.961
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0096P)²+1.8923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6705
_reflns_number_total             7504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01436j2.cif
_cod_data_source_block           0127alb
_cod_database_code               7710561
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.44934(2) 0.59823(2) 0.76833(2) 0.01499(2) Uani d . . . 1 . .
S S1 0.68040(5) 0.61818(3) 0.73653(4) 0.01959(11) Uani d . . . 1 . .
S S2 0.39808(5) 0.71665(2) 0.68935(4) 0.01881(10) Uani d . . . 1 . .
O O1 0.04590(15) 0.55996(8) 0.86429(10) 0.0253(3) Uani d . . . 1 . .
O O2 0.61489(17) 0.41663(8) 0.96166(11) 0.0317(4) Uani d . . . 1 . .
N N1 0.15301(17) 0.58678(8) 0.71305(11) 0.0191(4) Uani d . . . 1 . .
N N2 0.56840(18) 0.47155(8) 0.77951(12) 0.0217(4) Uani d . . . 1 . .
C C1 0.3652(2) 0.53785(10) 0.63914(13) 0.0189(4) Uani d . . . 1 . .
C C2 0.2354(2) 0.54938(10) 0.58452(14) 0.0192(4) Uani d . . . 1 . .
C C3 0.1867(2) 0.51267(11) 0.50389(14) 0.0246(5) Uani d . . . 1 . .
H H3 0.099907 0.521475 0.465490 0.030000 Uiso calc U . R 1 . .
C C4 0.2637(2) 0.46338(11) 0.47908(15) 0.0281(5) Uani d . . . 1 . .
H H4 0.231452 0.440022 0.422648 0.034000 Uiso calc U . R 1 . .
C C5 0.3880(2) 0.44847(11) 0.53720(15) 0.0261(5) Uani d . . . 1 . .
H H5 0.438730 0.413067 0.522060 0.031000 Uiso calc U . R 1 . .
C C6 0.4393(2) 0.48515(10) 0.61802(14) 0.0202(4) Uani d . . . 1 . .
C C7 0.1439(2) 0.59712(11) 0.61532(14) 0.0205(4) Uani d . . . 1 . .
H H7A 0.168653 0.643848 0.605674 0.025000 Uiso calc U . R 1 . .
H H7B 0.051217 0.589760 0.577931 0.025000 Uiso calc U . R 1 . .
C C8 0.1068(2) 0.51991(10) 0.72986(14) 0.0222(4) Uani d . . . 1 . .
H H8A 0.160131 0.485354 0.709433 0.027000 Uiso calc U . R 1 . .
H H8B 0.012626 0.514166 0.694384 0.027000 Uiso calc U . R 1 . .
C C9 0.1205(2) 0.51161(11) 0.83106(15) 0.0253(5) Uani d . . . 1 . .
H H9A 0.089990 0.466237 0.842097 0.030000 Uiso calc U . R 1 . .
H H9B 0.215370 0.515570 0.865693 0.030000 Uiso calc U . R 1 . .
C C10 0.0861(2) 0.62551(11) 0.84602(15) 0.0230(5) Uani d . . . 1 . .
H H10A 0.180042 0.632567 0.881056 0.028000 Uiso calc U . R 1 . .
H H10B 0.031443 0.659025 0.867213 0.028000 Uiso calc U . R 1 . .
C C11 0.0715(2) 0.63601(10) 0.74520(14) 0.0208(4) Uani d . . . 1 . .
H H11A -0.022913 0.630919 0.709962 0.025000 Uiso calc U . R 1 . .
H H11B 0.100262 0.681898 0.734998 0.025000 Uiso calc U . R 1 . .
C C12 0.5710(2) 0.46517(10) 0.68308(14) 0.0229(5) Uani d . . . 1 . .
H H12A 0.591363 0.418253 0.670770 0.028000 Uiso calc U . R 1 . .
H H12B 0.642168 0.494048 0.672461 0.028000 Uiso calc U . R 1 . .
C C13 0.7028(2) 0.46221(11) 0.84119(15) 0.0249(5) Uani d . . . 1 . .
H H13A 0.762286 0.497498 0.829276 0.030000 Uiso calc U . R 1 . .
H H13B 0.738012 0.418240 0.828867 0.030000 Uiso calc U . R 1 . .
C C14 0.7009(2) 0.46543(12) 0.94038(16) 0.0287(5) Uani d . . . 1 . .
H H14A 0.792122 0.458407 0.980488 0.034000 Uiso calc U . R 1 . .
H H14B 0.671519 0.510585 0.953407 0.034000 Uiso calc U . R 1 . .
C C15 0.4852(2) 0.42548(12) 0.90273(16) 0.0303(5) Uani d . . . 1 . .
H H15A 0.451218 0.469917 0.914429 0.036000 Uiso calc U . R 1 . .
H H15B 0.425736 0.390979 0.916745 0.036000 Uiso calc U . R 1 . .
C C16 0.4817(2) 0.42053(11) 0.80245(16) 0.0261(5) Uani d . . . 1 . .
H H16A 0.511548 0.375423 0.789664 0.031000 Uiso calc U . R 1 . .
H H16B 0.389435 0.426956 0.763669 0.031000 Uiso calc U . R 1 . .
C C17 0.73612(19) 0.69579(10) 0.79041(14) 0.0180(4) Uani d . . . 1 . .
C C18 0.7415(2) 0.75163(11) 0.73456(15) 0.0226(5) Uani d . . . 1 . .
C C19 0.7859(2) 0.81246(11) 0.77672(17) 0.0287(5) Uani d . . . 1 . .
H H19 0.790352 0.850243 0.739594 0.034000 Uiso calc U . R 1 . .
C C20 0.8235(2) 0.81937(12) 0.87098(18) 0.0322(6) Uani d . . . 1 . .
H H20 0.849185 0.861852 0.898398 0.039000 Uiso calc U . R 1 . .
C C21 0.8234(2) 0.76335(12) 0.92527(17) 0.0273(5) Uani d . . . 1 . .
H H21 0.852991 0.767517 0.990230 0.033000 Uiso calc U . R 1 . .
C C22 0.7808(2) 0.70114(11) 0.88645(14) 0.0207(4) Uani d . . . 1 . .
C C23 0.7016(3) 0.74645(13) 0.63206(16) 0.0330(6) Uani d . . . 1 . .
H H23A 0.719344 0.789089 0.605696 0.049000 Uiso calc U . R 1 . .
H H23B 0.606507 0.736141 0.610001 0.049000 Uiso calc U . R 1 . .
H H23C 0.752710 0.710734 0.613335 0.049000 Uiso calc U . R 1 . .
C C24 0.7849(2) 0.64156(12) 0.94734(15) 0.0270(5) Uani d . . . 1 . .
H H24A 0.832157 0.653374 1.010784 0.041000 Uiso calc U . R 1 . .
H H24B 0.831348 0.604659 0.926759 0.041000 Uiso calc U . R 1 . .
H H24C 0.694052 0.627690 0.944289 0.041000 Uiso calc U . R 1 . .
C C25 0.2933(2) 0.76346(9) 0.74054(15) 0.0184(4) Uani d . . . 1 . .
C C26 0.1813(2) 0.79516(10) 0.68078(16) 0.0228(5) Uani d . . . 1 . .
C C27 0.0977(2) 0.83203(12) 0.71890(18) 0.0313(5) Uani d . . . 1 . .
H H27 0.021030 0.852490 0.679400 0.038000 Uiso calc U . R 1 . .
C C28 0.1228(3) 0.83981(12) 0.81288(19) 0.0355(6) Uani d . . . 1 . .
H H28 0.063389 0.864637 0.837581 0.043000 Uiso calc U . R 1 . .
C C29 0.2354(2) 0.81108(11) 0.87045(18) 0.0300(5) Uani d . . . 1 . .
H H29 0.253972 0.817594 0.934884 0.036000 Uiso calc U . R 1 . .
C C30 0.3223(2) 0.77283(10) 0.83640(15) 0.0225(5) Uani d . . . 1 . .
C C31 0.1548(2) 0.79242(11) 0.57820(16) 0.0292(5) Uani d . . . 1 . .
H H31A 0.078510 0.820965 0.549389 0.044000 Uiso calc U . R 1 . .
H H31B 0.135397 0.746160 0.557132 0.044000 Uiso calc U . R 1 . .
H H31C 0.233256 0.808343 0.561140 0.044000 Uiso calc U . R 1 . .
C C32 0.4449(2) 0.74501(12) 0.90259(16) 0.0329(6) Uani d . . . 1 . .
H H32A 0.465631 0.770969 0.959705 0.049000 Uiso calc U . R 1 . .
H H32B 0.519523 0.747752 0.875490 0.049000 Uiso calc U . R 1 . .
H H32C 0.429668 0.698112 0.915847 0.049000 Uiso calc U . R 1 . .
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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Bi1 S1 . . 94.57(6) ?
C1 Bi1 S2 . . 95.97(5) ?
S1 Bi1 S2 . . 82.104(16) ?
C17 S1 Bi1 . . 104.50(7) ?
C25 S2 Bi1 . . 110.28(7) ?
C9 O1 C10 . . 109.56(16) ?
C15 O2 C14 . . 109.19(17) ?
C8 N1 C11 . . 107.53(16) ?
C8 N1 C7 . . 111.72(16) ?
C11 N1 C7 . . 110.99(16) ?
C13 N2 C16 . . 107.89(17) ?
C13 N2 C12 . . 109.97(17) ?
C16 N2 C12 . . 110.93(17) ?
C6 C1 C2 . . 119.90(18) ?
C6 C1 Bi1 . . 119.52(14) ?
C2 C1 Bi1 . . 120.37(15) ?
C3 C2 C1 . . 119.4(2) ?
C3 C2 C7 . . 119.48(19) ?
C1 C2 C7 . . 120.97(18) ?
C4 C3 C2 . . 120.7(2) ?
C4 C3 H3 . . 119.600000 ?
C2 C3 H3 . . 119.600000 ?
C5 C4 C3 . . 119.6(2) ?
C5 C4 H4 . . 120.200000 ?
C3 C4 H4 . . 120.200000 ?
C4 C5 C6 . . 120.6(2) ?
C4 C5 H5 . . 119.700000 ?
C6 C5 H5 . . 119.700000 ?
C1 C6 C5 . . 119.5(2) ?
C1 C6 C12 . . 120.98(18) ?
C5 C6 C12 . . 119.5(2) ?
N1 C7 C2 . . 110.62(16) ?
N1 C7 H7A . . 109.500000 ?
C2 C7 H7A . . 109.500000 ?
N1 C7 H7B . . 109.500000 ?
C2 C7 H7B . . 109.500000 ?
H7A C7 H7B . . 108.100000 ?
N1 C8 C9 . . 109.49(17) ?
N1 C8 H8A . . 109.800000 ?
C9 C8 H8A . . 109.800000 ?
N1 C8 H8B . . 109.800000 ?
C9 C8 H8B . . 109.800000 ?
H8A C8 H8B . . 108.200000 ?
O1 C9 C8 . . 112.29(18) ?
O1 C9 H9A . . 109.100000 ?
C8 C9 H9A . . 109.100000 ?
O1 C9 H9B . . 109.100000 ?
C8 C9 H9B . . 109.100000 ?
H9A C9 H9B . . 107.900000 ?
O1 C10 C11 . . 111.85(17) ?
O1 C10 H10A . . 109.200000 ?
C11 C10 H10A . . 109.200000 ?
O1 C10 H10B . . 109.200000 ?
C11 C10 H10B . . 109.200000 ?
H10A C10 H10B . . 107.900000 ?
N1 C11 C10 . . 109.75(17) ?
N1 C11 H11A . . 109.700000 ?
C10 C11 H11A . . 109.700000 ?
N1 C11 H11B . . 109.700000 ?
C10 C11 H11B . . 109.700000 ?
H11A C11 H11B . . 108.200000 ?
N2 C12 C6 . . 111.07(18) ?
N2 C12 H12A . . 109.400000 ?
C6 C12 H12A . . 109.400000 ?
N2 C12 H12B . . 109.400000 ?
C6 C12 H12B . . 109.400000 ?
H12A C12 H12B . . 108.000000 ?
N2 C13 C14 . . 110.66(18) ?
N2 C13 H13A . . 109.500000 ?
C14 C13 H13A . . 109.500000 ?
N2 C13 H13B . . 109.500000 ?
C14 C13 H13B . . 109.500000 ?
H13A C13 H13B . . 108.100000 ?
O2 C14 C13 . . 112.35(19) ?
O2 C14 H14A . . 109.100000 ?
C13 C14 H14A . . 109.100000 ?
O2 C14 H14B . . 109.100000 ?
C13 C14 H14B . . 109.100000 ?
H14A C14 H14B . . 107.900000 ?
O2 C15 C16 . . 112.1(2) ?
O2 C15 H15A . . 109.200000 ?
C16 C15 H15A . . 109.200000 ?
O2 C15 H15B . . 109.200000 ?
C16 C15 H15B . . 109.200000 ?
H15A C15 H15B . . 107.900000 ?
N2 C16 C15 . . 110.38(19) ?
N2 C16 H16A . . 109.600000 ?
C15 C16 H16A . . 109.600000 ?
N2 C16 H16B . . 109.600000 ?
C15 C16 H16B . . 109.600000 ?
H16A C16 H16B . . 108.100000 ?
C22 C17 C18 . . 120.31(19) ?
C22 C17 S1 . . 121.08(16) ?
C18 C17 S1 . . 118.52(16) ?
C19 C18 C17 . . 118.6(2) ?
C19 C18 C23 . . 119.9(2) ?
C17 C18 C23 . . 121.5(2) ?
C20 C19 C18 . . 121.7(2) ?
C20 C19 H19 . . 119.100000 ?
C18 C19 H19 . . 119.100000 ?
C19 C20 C21 . . 119.1(2) ?
C19 C20 H20 . . 120.500000 ?
C21 C20 H20 . . 120.500000 ?
C20 C21 C22 . . 121.4(2) ?
C20 C21 H21 . . 119.300000 ?
C22 C21 H21 . . 119.300000 ?
C21 C22 C17 . . 118.7(2) ?
C21 C22 C24 . . 119.8(2) ?
C17 C22 C24 . . 121.48(19) ?
C18 C23 H23A . . 109.500000 ?
C18 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C18 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C22 C24 H24A . . 109.500000 ?
C22 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C22 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C30 C25 C26 . . 120.13(19) ?
C30 C25 S2 . . 122.48(16) ?
C26 C25 S2 . . 117.29(16) ?
C27 C26 C25 . . 118.5(2) ?
C27 C26 C31 . . 119.6(2) ?
C25 C26 C31 . . 121.8(2) ?
C28 C27 C26 . . 121.8(2) ?
C28 C27 H27 . . 119.100000 ?
C26 C27 H27 . . 119.100000 ?
C29 C28 C27 . . 119.3(2) ?
C29 C28 H28 . . 120.400000 ?
C27 C28 H28 . . 120.400000 ?
C28 C29 C30 . . 121.7(2) ?
C28 C29 H29 . . 119.200000 ?
C30 C29 H29 . . 119.200000 ?
C29 C30 C25 . . 118.6(2) ?
C29 C30 C32 . . 118.8(2) ?
C25 C30 C32 . . 122.6(2) ?
C26 C31 H31A . . 109.500000 ?
C26 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C26 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
C30 C32 H32A . . 109.500000 ?
C30 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C30 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C1 . 2.2593(19) ?
Bi1 S1 . 2.6254(6) ?
Bi1 S2 . 2.6371(5) ?
S1 C17 . 1.773(2) ?
S2 C25 . 1.775(2) ?
O1 C9 . 1.419(3) ?
O1 C10 . 1.425(3) ?
O2 C15 . 1.415(3) ?
O2 C14 . 1.423(3) ?
N1 C8 . 1.466(3) ?
N1 C11 . 1.471(3) ?
N1 C7 . 1.472(3) ?
N2 C13 . 1.469(3) ?
N2 C16 . 1.469(3) ?
N2 C12 . 1.474(3) ?
C1 C6 . 1.397(3) ?
C1 C2 . 1.400(3) ?
C2 C3 . 1.394(3) ?
C2 C7 . 1.514(3) ?
C3 C4 . 1.389(3) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.400(3) ?
C5 H5 . 0.950000 ?
C6 C12 . 1.509(3) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.509(3) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C10 C11 . 1.507(3) ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.990000 ?
C11 H11B . 0.990000 ?
C12 H12A . 0.990000 ?
C12 H12B . 0.990000 ?
C13 C14 . 1.510(3) ?
C13 H13A . 0.990000 ?
C13 H13B . 0.990000 ?
C14 H14A . 0.990000 ?
C14 H14B . 0.990000 ?
C15 C16 . 1.513(3) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 H16A . 0.990000 ?
C16 H16B . 0.990000 ?
C17 C22 . 1.403(3) ?
C17 C18 . 1.410(3) ?
C18 C19 . 1.391(3) ?
C18 C23 . 1.496(3) ?
C19 C20 . 1.379(3) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.389(3) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.394(3) ?
C21 H21 . 0.950000 ?
C22 C24 . 1.499(3) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 C30 . 1.411(3) ?
C25 C26 . 1.417(3) ?
C26 C27 . 1.387(3) ?
C26 C31 . 1.502(3) ?
C27 C28 . 1.383(4) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.382(3) ?
C28 H28 . 0.950000 ?
C29 C30 . 1.392(3) ?
C29 H29 . 0.950000 ?
C30 C32 . 1.499(3) ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -6.9(3) ?
Bi1 C1 C2 C3 . . . . 178.41(15) ?
C6 C1 C2 C7 . . . . 168.35(19) ?
Bi1 C1 C2 C7 . . . . -6.3(3) ?
C1 C2 C3 C4 . . . . 2.3(3) ?
C7 C2 C3 C4 . . . . -173.0(2) ?
C2 C3 C4 C5 . . . . 2.9(3) ?
C3 C4 C5 C6 . . . . -3.5(3) ?
C2 C1 C6 C5 . . . . 6.3(3) ?
Bi1 C1 C6 C5 . . . . -178.97(16) ?
C2 C1 C6 C12 . . . . -170.91(19) ?
Bi1 C1 C6 C12 . . . . 3.8(3) ?
C4 C5 C6 C1 . . . . -1.1(3) ?
C4 C5 C6 C12 . . . . 176.2(2) ?
C8 N1 C7 C2 . . . . -63.9(2) ?
C11 N1 C7 C2 . . . . 176.09(16) ?
C3 C2 C7 N1 . . . . 131.5(2) ?
C1 C2 C7 N1 . . . . -43.7(3) ?
C11 N1 C8 C9 . . . . -59.0(2) ?
C7 N1 C8 C9 . . . . 179.02(17) ?
C10 O1 C9 C8 . . . . -57.0(2) ?
N1 C8 C9 O1 . . . . 59.4(2) ?
C9 O1 C10 C11 . . . . 56.8(2) ?
C8 N1 C11 C10 . . . . 59.2(2) ?
C7 N1 C11 C10 . . . . -178.29(17) ?
O1 C10 C11 N1 . . . . -59.3(2) ?
C13 N2 C12 C6 . . . . -171.10(17) ?
C16 N2 C12 C6 . . . . 69.6(2) ?
C1 C6 C12 N2 . . . . 36.7(3) ?
C5 C6 C12 N2 . . . . -140.5(2) ?
C16 N2 C13 C14 . . . . -56.3(2) ?
C12 N2 C13 C14 . . . . -177.41(17) ?
C15 O2 C14 C13 . . . . -57.3(2) ?
N2 C13 C14 O2 . . . . 58.1(2) ?
C14 O2 C15 C16 . . . . 57.8(2) ?
C13 N2 C16 C15 . . . . 56.7(2) ?
C12 N2 C16 C15 . . . . 177.25(18) ?
O2 C15 C16 N2 . . . . -59.3(2) ?
Bi1 S1 C17 C22 . . . . 72.52(17) ?
Bi1 S1 C17 C18 . . . . -110.83(16) ?
C22 C17 C18 C19 . . . . -3.0(3) ?
S1 C17 C18 C19 . . . . -179.64(16) ?
C22 C17 C18 C23 . . . . 176.6(2) ?
S1 C17 C18 C23 . . . . -0.1(3) ?
C17 C18 C19 C20 . . . . -0.4(3) ?
C23 C18 C19 C20 . . . . 180.0(2) ?
C18 C19 C20 C21 . . . . 3.3(4) ?
C19 C20 C21 C22 . . . . -2.7(3) ?
C20 C21 C22 C17 . . . . -0.6(3) ?
C20 C21 C22 C24 . . . . 178.7(2) ?
C18 C17 C22 C21 . . . . 3.5(3) ?
S1 C17 C22 C21 . . . . -179.95(16) ?
C18 C17 C22 C24 . . . . -175.8(2) ?
S1 C17 C22 C24 . . . . 0.8(3) ?
Bi1 S2 C25 C30 . . . . 51.49(18) ?
Bi1 S2 C25 C26 . . . . -132.20(14) ?
C30 C25 C26 C27 . . . . -3.6(3) ?
S2 C25 C26 C27 . . . . 179.95(16) ?
C30 C25 C26 C31 . . . . 173.51(19) ?
S2 C25 C26 C31 . . . . -2.9(3) ?
C25 C26 C27 C28 . . . . 1.6(3) ?
C31 C26 C27 C28 . . . . -175.6(2) ?
C26 C27 C28 C29 . . . . 1.1(4) ?
C27 C28 C29 C30 . . . . -1.9(4) ?
C28 C29 C30 C25 . . . . -0.1(3) ?
C28 C29 C30 C32 . . . . 178.0(2) ?
C26 C25 C30 C29 . . . . 2.9(3) ?
S2 C25 C30 C29 . . . . 179.12(16) ?
C26 C25 C30 C32 . . . . -175.2(2) ?
S2 C25 C30 C32 . . . . 1.0(3) ?
