# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0166alb
_database_code_depnum_ccdc_archive 'CCDC 2152799'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT434_0166alb             
;
PROBLEM: Short Inter HL..HL Contact I2       ..I3       .       3.30 Ang.
RESPONSE: This is a legitimate intermolecular contact between an iodine atom in the main molecule and a I2 molecule.
;
# Added during the CSD deposition process: Thursday 17 February 2022 02:28 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H23 Bi I2 N2 O2, 0.5(I2)'
_chemical_formula_sum            'C16 H23 Bi I3 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         865.04

_chemical_melting_point          ?

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

_cell_length_a                   9.1472(2)
_cell_length_b                   9.8243(2)
_cell_length_c                   13.1662(3)
_cell_angle_alpha                90.5660(10)
_cell_angle_beta                 94.0610(10)
_cell_angle_gamma                109.3520(10)
_cell_volume                     1112.83(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.27
_cell_measurement_temperature    295.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782

_exptl_absorpt_coefficient_mu    12.094
_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_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.55

_exptl_special_details           
;
;

_diffrn_ambient_temperature      295.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            39183
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             5515
_reflns_number_gt                5187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0686
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         5515
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+3.8493P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.557
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00153(13)

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'
I I -0.4742 1.8119 '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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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 0.36991(2) 0.63643(2) 0.82505(2) 0.03523(6) Uani d . . . 1 . .
I I1 0.60871(4) 0.48516(4) 0.85384(3) 0.05125(10) Uani d . . . 1 . .
I I2 0.11905(5) 0.78618(5) 0.79546(4) 0.06798(12) Uani d . . . 1 . .
I I3 0.05193(6) 0.93181(5) 0.57956(5) 0.08118(16) Uani d . . . 1 . .
O O1 0.6622(5) 1.0958(5) 0.9060(4) 0.0740(14) Uani d . . . 1 . .
O O2 0.0634(5) 0.2026(5) 0.9241(4) 0.0716(13) Uani d . . . 1 . .
N N1 0.5969(5) 0.8516(5) 0.7659(4) 0.0503(11) Uani d . . . 1 . .
N N2 0.1333(5) 0.4092(5) 0.7656(3) 0.0461(10) Uani d . . . 1 . .
C C1 0.3638(7) 0.6155(6) 0.6578(4) 0.0481(12) Uani d . . . 1 . .
C C2 0.4917(8) 0.7002(7) 0.6097(4) 0.0588(15) Uani d . . . 1 . .
C C3 0.4840(12) 0.6887(10) 0.5033(6) 0.083(2) Uani d . . . 1 . .
H H3 0.566587 0.746115 0.468982 0.100000 Uiso calc U . R 1 . .
C C4 0.3566(13) 0.5939(11) 0.4486(6) 0.095(3) Uani d . . . 1 . .
H H4 0.354178 0.586504 0.377962 0.114000 Uiso calc U . R 1 . .
C C5 0.2310(12) 0.5090(10) 0.4995(5) 0.083(2) Uani d . . . 1 . .
H H5 0.145426 0.444114 0.462577 0.099000 Uiso calc U . R 1 . .
C C6 0.2330(8) 0.5207(7) 0.6053(4) 0.0562(14) Uani d . . . 1 . .
C C7 0.6329(8) 0.7916(7) 0.6711(5) 0.0647(17) Uani d . . . 1 . .
H H7A 0.699056 0.734464 0.688379 0.078000 Uiso calc U . R 1 . .
H H7B 0.690205 0.870456 0.630401 0.078000 Uiso calc U . R 1 . .
C C8 0.7382(6) 0.9017(7) 0.8383(5) 0.0595(15) Uani d . . . 1 . .
H H8A 0.823073 0.968086 0.804809 0.071000 Uiso calc U . R 1 . .
H H8B 0.768623 0.819772 0.858797 0.071000 Uiso calc U . R 1 . .
C C9 0.7076(7) 0.9758(7) 0.9308(6) 0.0649(16) Uani d . . . 1 . .
H H9A 0.626361 0.907428 0.965964 0.078000 Uiso calc U . R 1 . .
H H9B 0.800942 1.007224 0.976910 0.078000 Uiso calc U . R 1 . .
C C10 0.5258(8) 1.0506(7) 0.8394(6) 0.0678(18) Uani d . . . 1 . .
H H10A 0.495493 1.133703 0.822028 0.081000 Uiso calc U . R 1 . .
H H10B 0.442426 0.984071 0.874040 0.081000 Uiso calc U . R 1 . .
C C11 0.5475(7) 0.9781(6) 0.7434(5) 0.0604(15) Uani d . . . 1 . .
H H11A 0.450572 0.947075 0.700800 0.073000 Uiso calc U . R 1 . .
H H11B 0.625266 1.046718 0.706055 0.073000 Uiso calc U . R 1 . .
C C12 0.0936(8) 0.4419(7) 0.6604(5) 0.0634(16) Uani d . . . 1 . .
H H12A 0.026071 0.499833 0.661793 0.076000 Uiso calc U . R 1 . .
H H12B 0.036433 0.352211 0.623073 0.076000 Uiso calc U . R 1 . .
C C13 0.1792(7) 0.2780(6) 0.7666(5) 0.0577(14) Uani d . . . 1 . .
H H13A 0.276203 0.297834 0.734654 0.069000 Uiso calc U . R 1 . .
H H13B 0.100501 0.200915 0.727005 0.069000 Uiso calc U . R 1 . .
C C14 0.1988(8) 0.2297(7) 0.8719(6) 0.0648(17) Uani d . . . 1 . .
H H14A 0.225987 0.142412 0.868877 0.078000 Uiso calc U . R 1 . .
H H14B 0.283834 0.303444 0.909616 0.078000 Uiso calc U . R 1 . .
C C15 0.0227(7) 0.3294(7) 0.9284(5) 0.0606(15) Uani d . . . 1 . .
H H15A 0.105999 0.405133 0.965862 0.073000 Uiso calc U . R 1 . .
H H15B -0.070073 0.310706 0.964864 0.073000 Uiso calc U . R 1 . .
C C16 -0.0061(6) 0.3794(7) 0.8246(5) 0.0574(14) Uani d . . . 1 . .
H H16A -0.093161 0.305880 0.788388 0.069000 Uiso calc U . R 1 . .
H H16B -0.033240 0.466395 0.830653 0.069000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C1 . 2.204(5) ?
Bi1 N1 . 2.596(4) ?
Bi1 N2 . 2.608(4) ?
Bi1 I1 . 3.0279(4) ?
Bi1 I2 . 3.1151(4) ?
I3 I3 2_576 2.7756(13) ?
O1 C9 . 1.408(8) ?
O1 C10 . 1.412(8) ?
O2 C14 . 1.408(8) ?
O2 C15 . 1.415(8) ?
N1 C7 . 1.479(8) ?
N1 C11 . 1.483(7) ?
N1 C8 . 1.488(8) ?
N2 C12 . 1.472(7) ?
N2 C13 . 1.483(7) ?
N2 C16 . 1.488(7) ?
C1 C6 . 1.382(8) ?
C1 C2 . 1.390(8) ?
C2 C3 . 1.398(9) ?
C2 C7 . 1.483(10) ?
C3 C4 . 1.376(13) ?
C3 H3 . 0.930000 ?
C4 C5 . 1.397(14) ?
C4 H4 . 0.930000 ?
C5 C6 . 1.395(8) ?
C5 H5 . 0.930000 ?
C6 C12 . 1.496(10) ?
C7 H7A . 0.970000 ?
C7 H7B . 0.970000 ?
C8 C9 . 1.503(10) ?
C8 H8A . 0.970000 ?
C8 H8B . 0.970000 ?
C9 H9A . 0.970000 ?
C9 H9B . 0.970000 ?
C10 C11 . 1.502(10) ?
C10 H10A . 0.970000 ?
C10 H10B . 0.970000 ?
C11 H11A . 0.970000 ?
C11 H11B . 0.970000 ?
C12 H12A . 0.970000 ?
C12 H12B . 0.970000 ?
C13 C14 . 1.488(9) ?
C13 H13A . 0.970000 ?
C13 H13B . 0.970000 ?
C14 H14A . 0.970000 ?
C14 H14B . 0.970000 ?
C15 C16 . 1.492(9) ?
C15 H15A . 0.970000 ?
C15 H15B . 0.970000 ?
C16 H16A . 0.970000 ?
C16 H16B . 0.970000 ?

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 N1 . . 72.6(2) ?
C1 Bi1 N2 . . 72.56(19) ?
N1 Bi1 N2 . . 145.14(16) ?
C1 Bi1 I1 . . 91.89(14) ?
N1 Bi1 I1 . . 85.35(10) ?
N2 Bi1 I1 . . 97.14(10) ?
C1 Bi1 I2 . . 88.11(14) ?
N1 Bi1 I2 . . 95.73(10) ?
N2 Bi1 I2 . . 81.78(10) ?
I1 Bi1 I2 . . 178.872(12) ?
C9 O1 C10 . . 109.4(5) ?
C14 O2 C15 . . 109.4(5) ?
C7 N1 C11 . . 110.2(5) ?
C7 N1 C8 . . 110.0(5) ?
C11 N1 C8 . . 107.5(5) ?
C7 N1 Bi1 . . 102.2(3) ?
C11 N1 Bi1 . . 111.6(3) ?
C8 N1 Bi1 . . 115.3(3) ?
C12 N2 C13 . . 110.4(5) ?
C12 N2 C16 . . 109.2(5) ?
C13 N2 C16 . . 107.5(5) ?
C12 N2 Bi1 . . 102.9(3) ?
C13 N2 Bi1 . . 110.6(3) ?
C16 N2 Bi1 . . 116.3(3) ?
C6 C1 C2 . . 122.9(5) ?
C6 C1 Bi1 . . 118.8(4) ?
C2 C1 Bi1 . . 118.3(4) ?
C1 C2 C3 . . 117.5(7) ?
C1 C2 C7 . . 120.0(5) ?
C3 C2 C7 . . 122.4(7) ?
C4 C3 C2 . . 121.3(8) ?
C4 C3 H3 . . 119.400000 ?
C2 C3 H3 . . 119.400000 ?
C3 C4 C5 . . 119.7(7) ?
C3 C4 H4 . . 120.100000 ?
C5 C4 H4 . . 120.100000 ?
C6 C5 C4 . . 120.5(8) ?
C6 C5 H5 . . 119.700000 ?
C4 C5 H5 . . 119.700000 ?
C1 C6 C5 . . 118.1(7) ?
C1 C6 C12 . . 120.4(5) ?
C5 C6 C12 . . 121.4(7) ?
N1 C7 C2 . . 112.7(5) ?
N1 C7 H7A . . 109.000000 ?
C2 C7 H7A . . 109.000000 ?
N1 C7 H7B . . 109.000000 ?
C2 C7 H7B . . 109.000000 ?
H7A C7 H7B . . 107.800000 ?
N1 C8 C9 . . 110.6(5) ?
N1 C8 H8A . . 109.500000 ?
C9 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
C9 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 108.100000 ?
O1 C9 C8 . . 112.3(6) ?
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 . . 112.2(6) ?
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 . . 111.4(5) ?
N1 C11 H11A . . 109.400000 ?
C10 C11 H11A . . 109.400000 ?
N1 C11 H11B . . 109.400000 ?
C10 C11 H11B . . 109.400000 ?
H11A C11 H11B . . 108.000000 ?
N2 C12 C6 . . 113.2(5) ?
N2 C12 H12A . . 108.900000 ?
C6 C12 H12A . . 108.900000 ?
N2 C12 H12B . . 108.900000 ?
C6 C12 H12B . . 108.900000 ?
H12A C12 H12B . . 107.800000 ?
N2 C13 C14 . . 111.9(5) ?
N2 C13 H13A . . 109.200000 ?
C14 C13 H13A . . 109.200000 ?
N2 C13 H13B . . 109.200000 ?
C14 C13 H13B . . 109.200000 ?
H13A C13 H13B . . 107.900000 ?
O2 C14 C13 . . 112.4(5) ?
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 . . 111.8(6) ?
O2 C15 H15A . . 109.300000 ?
C16 C15 H15A . . 109.300000 ?
O2 C15 H15B . . 109.300000 ?
C16 C15 H15B . . 109.300000 ?
H15A C15 H15B . . 107.900000 ?
N2 C16 C15 . . 111.2(5) ?
N2 C16 H16A . . 109.400000 ?
C15 C16 H16A . . 109.400000 ?
N2 C16 H16B . . 109.400000 ?
C15 C16 H16B . . 109.400000 ?
H16A C16 H16B . . 108.000000 ?

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 . . . . 0.9(9) ?
Bi1 C1 C2 C3 . . . . -178.2(5) ?
C6 C1 C2 C7 . . . . -175.4(6) ?
Bi1 C1 C2 C7 . . . . 5.4(7) ?
C1 C2 C3 C4 . . . . -1.9(11) ?
C7 C2 C3 C4 . . . . 174.4(7) ?
C2 C3 C4 C5 . . . . 1.0(13) ?
C3 C4 C5 C6 . . . . 0.8(12) ?
C2 C1 C6 C5 . . . . 0.8(9) ?
Bi1 C1 C6 C5 . . . . 179.9(5) ?
C2 C1 C6 C12 . . . . -174.7(6) ?
Bi1 C1 C6 C12 . . . . 4.4(7) ?
C4 C5 C6 C1 . . . . -1.6(10) ?
C4 C5 C6 C12 . . . . 173.8(7) ?
C11 N1 C7 C2 . . . . -79.3(6) ?
C8 N1 C7 C2 . . . . 162.3(5) ?
Bi1 N1 C7 C2 . . . . 39.3(6) ?
C1 C2 C7 N1 . . . . -34.9(8) ?
C3 C2 C7 N1 . . . . 148.9(6) ?
C7 N1 C8 C9 . . . . 174.6(5) ?
C11 N1 C8 C9 . . . . 54.6(6) ?
Bi1 N1 C8 C9 . . . . -70.6(5) ?
C10 O1 C9 C8 . . . . 59.2(7) ?
N1 C8 C9 O1 . . . . -59.0(7) ?
C9 O1 C10 C11 . . . . -58.3(7) ?
C7 N1 C11 C10 . . . . -174.2(5) ?
C8 N1 C11 C10 . . . . -54.3(6) ?
Bi1 N1 C11 C10 . . . . 73.1(5) ?
O1 C10 C11 N1 . . . . 57.8(7) ?
C13 N2 C12 C6 . . . . -81.6(6) ?
C16 N2 C12 C6 . . . . 160.5(5) ?
Bi1 N2 C12 C6 . . . . 36.4(6) ?
C1 C6 C12 N2 . . . . -32.0(8) ?
C5 C6 C12 N2 . . . . 152.6(6) ?
C12 N2 C13 C14 . . . . -172.0(5) ?
C16 N2 C13 C14 . . . . -53.1(6) ?
Bi1 N2 C13 C14 . . . . 74.8(5) ?
C15 O2 C14 C13 . . . . -58.6(7) ?
N2 C13 C14 O2 . . . . 57.3(7) ?
C14 O2 C15 C16 . . . . 59.4(7) ?
C12 N2 C16 C15 . . . . 173.6(5) ?
C13 N2 C16 C15 . . . . 53.8(6) ?
Bi1 N2 C16 C15 . . . . -70.7(5) ?
O2 C15 C16 N2 . . . . -58.9(6) ?

####################################################################### 
# 
# 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_0123alb
_database_code_depnum_ccdc_archive 'CCDC 2152800'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DG116
_chemical_formula_moiety         'C24 H38 N4 O2 Sb2'
_chemical_formula_sum            'C24 H38 N4 O2 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         658.08

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5175(2)
_cell_length_b                   17.3278(4)
_cell_length_c                   12.0941(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.3140(10)
_cell_angle_gamma                90
_cell_volume                     1343.76(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.9083
_cell_measurement_theta_max      28.3116
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656

_exptl_absorpt_coefficient_mu    2.037
_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_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            22683
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             3333
_reflns_number_gt                3157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0123
_refine_ls_wR_factor_gt          0.0262
_refine_ls_wR_factor_ref         0.0268
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_number_reflns         3333
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+0.4838P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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
Sb Sb1 0.67446(2) 0.53613(2) 0.44520(2) 0.01258(3) Uani d . . . 1 . .
O O1 0.53455(13) 0.43402(5) 0.45744(7) 0.01647(17) Uani d . . . 1 . .
N N1 0.77089(15) 0.45232(6) 0.28020(8) 0.0153(2) Uani d . . . 1 . .
N N2 0.63503(15) 0.69672(6) 0.43001(8) 0.0165(2) Uani d . . . 1 . .
C C1 0.47876(17) 0.57009(7) 0.28817(9) 0.0132(2) Uani d . . . 1 . .
C C2 0.45165(17) 0.51924(7) 0.19703(10) 0.0138(2) Uani d . . . 1 . .
C C3 0.32147(18) 0.53864(7) 0.09588(10) 0.0174(2) Uani d . . . 1 . .
H H3 0.304324 0.503830 0.034221 0.021000 Uiso calc U . R 1 . .
C C4 0.2165(2) 0.60953(7) 0.08580(11) 0.0205(3) Uani d . . . 1 . .
H H4 0.124869 0.622418 0.018068 0.025000 Uiso calc U . R 1 . .
C C5 0.24747(19) 0.66124(7) 0.17608(10) 0.0188(2) Uani d . . . 1 . .
H H5 0.178304 0.709720 0.169074 0.023000 Uiso calc U . R 1 . .
C C6 0.37964(18) 0.64198(7) 0.27659(10) 0.0149(2) Uani d . . . 1 . .
C C7 0.56481(18) 0.44300(7) 0.20929(10) 0.0147(2) Uani d . . . 1 . .
H H7A 0.482536 0.404695 0.243621 0.018000 Uiso calc U . R 1 . .
H H7B 0.580922 0.423673 0.134285 0.018000 Uiso calc U . R 1 . .
C C8 0.91229(19) 0.49627(8) 0.22305(11) 0.0209(3) Uani d . . . 1 . .
H H8A 0.940492 0.466944 0.158124 0.031000 Uiso calc U . R 1 . .
H H8B 1.043421 0.505602 0.275124 0.031000 Uiso calc U . R 1 . .
H H8C 0.847793 0.545758 0.197584 0.031000 Uiso calc U . R 1 . .
C C9 0.8626(2) 0.37787(7) 0.31748(11) 0.0213(3) Uani d . . . 1 . .
H H9A 0.883695 0.347548 0.252033 0.032000 Uiso calc U . R 1 . .
H H9B 0.768722 0.349990 0.358334 0.032000 Uiso calc U . R 1 . .
H H9C 0.997111 0.386065 0.367131 0.032000 Uiso calc U . R 1 . .
C C10 0.41659(18) 0.69848(7) 0.37287(10) 0.0166(2) Uani d . . . 1 . .
H H10A 0.380673 0.751172 0.344142 0.020000 Uiso calc U . R 1 . .
H H10B 0.324876 0.685483 0.427183 0.020000 Uiso calc U . R 1 . .
C C11 0.7744(2) 0.72880(8) 0.35971(12) 0.0239(3) Uani d . . . 1 . .
H H11A 0.756139 0.700680 0.288312 0.036000 Uiso calc U . R 1 . .
H H11B 0.919254 0.723812 0.398559 0.036000 Uiso calc U . R 1 . .
H H11C 0.741408 0.783445 0.345087 0.036000 Uiso calc U . R 1 . .
C C12 0.6599(2) 0.73716(7) 0.53766(11) 0.0224(3) Uani d . . . 1 . .
H H12A 0.616624 0.791069 0.524856 0.034000 Uiso calc U . R 1 . .
H H12B 0.806476 0.735270 0.574579 0.034000 Uiso calc U . R 1 . .
H H12C 0.573245 0.712259 0.585715 0.034000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 O1 . 2.0081(8) ?
Sb1 O1 3_666 2.0208(8) ?
Sb1 C1 . 2.1708(11) ?
Sb1 Sb1 3_666 3.09447(16) ?
N1 C9 . 1.4590(15) ?
N1 C8 . 1.4612(15) ?
N1 C7 . 1.4673(14) ?
N2 C11 . 1.4609(16) ?
N2 C12 . 1.4618(16) ?
N2 C10 . 1.4673(15) ?
C1 C2 . 1.3974(16) ?
C1 C6 . 1.3986(16) ?
C2 C3 . 1.3992(16) ?
C2 C7 . 1.5074(16) ?
C3 C4 . 1.4007(18) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.3988(18) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.3986(16) ?
C5 H5 . 0.950000 ?
C6 C10 . 1.5072(16) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?

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
O1 Sb1 O1 . 3_666 79.64(3) ?
O1 Sb1 C1 . . 95.74(4) ?
O1 Sb1 C1 3_666 . 95.08(4) ?
O1 Sb1 Sb1 . 3_666 39.97(2) ?
O1 Sb1 Sb1 3_666 3_666 39.67(2) ?
C1 Sb1 Sb1 . 3_666 97.05(3) ?
Sb1 O1 Sb1 . 3_666 100.36(3) ?
C9 N1 C8 . . 110.41(10) ?
C9 N1 C7 . . 111.40(9) ?
C8 N1 C7 . . 111.70(9) ?
C11 N2 C12 . . 110.77(10) ?
C11 N2 C10 . . 111.72(10) ?
C12 N2 C10 . . 110.67(9) ?
C2 C1 C6 . . 119.45(11) ?
C2 C1 Sb1 . . 119.38(8) ?
C6 C1 Sb1 . . 121.16(8) ?
C1 C2 C3 . . 120.63(11) ?
C1 C2 C7 . . 118.98(10) ?
C3 C2 C7 . . 120.39(11) ?
C2 C3 C4 . . 119.80(11) ?
C2 C3 H3 . . 120.100000 ?
C4 C3 H3 . . 120.100000 ?
C5 C4 C3 . . 119.60(11) ?
C5 C4 H4 . . 120.200000 ?
C3 C4 H4 . . 120.200000 ?
C6 C5 C4 . . 120.39(11) ?
C6 C5 H5 . . 119.800000 ?
C4 C5 H5 . . 119.800000 ?
C1 C6 C5 . . 120.07(11) ?
C1 C6 C10 . . 119.61(10) ?
C5 C6 C10 . . 120.32(11) ?
N1 C7 C2 . . 109.97(9) ?
N1 C7 H7A . . 109.700000 ?
C2 C7 H7A . . 109.700000 ?
N1 C7 H7B . . 109.700000 ?
C2 C7 H7B . . 109.700000 ?
H7A C7 H7B . . 108.200000 ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 C6 . . 110.96(9) ?
N2 C10 H10A . . 109.400000 ?
C6 C10 H10A . . 109.400000 ?
N2 C10 H10B . . 109.400000 ?
C6 C10 H10B . . 109.400000 ?
H10A C10 H10B . . 108.000000 ?
N2 C11 H11A . . 109.500000 ?
N2 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
N2 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
N2 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
N2 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?

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 . . . . -2.01(16) ?
Sb1 C1 C2 C3 . . . . 178.08(8) ?
C6 C1 C2 C7 . . . . 178.03(10) ?
Sb1 C1 C2 C7 . . . . -1.88(14) ?
C1 C2 C3 C4 . . . . -0.25(17) ?
C7 C2 C3 C4 . . . . 179.71(11) ?
C2 C3 C4 C5 . . . . 1.77(18) ?
C3 C4 C5 C6 . . . . -1.04(18) ?
C2 C1 C6 C5 . . . . 2.74(16) ?
Sb1 C1 C6 C5 . . . . -177.35(8) ?
C2 C1 C6 C10 . . . . -177.11(10) ?
Sb1 C1 C6 C10 . . . . 2.80(14) ?
C4 C5 C6 C1 . . . . -1.23(18) ?
C4 C5 C6 C10 . . . . 178.62(11) ?
C9 N1 C7 C2 . . . . 165.45(10) ?
C8 N1 C7 C2 . . . . -70.55(12) ?
C1 C2 C7 N1 . . . . -35.53(14) ?
C3 C2 C7 N1 . . . . 144.51(10) ?
C11 N2 C10 C6 . . . . 69.43(12) ?
C12 N2 C10 C6 . . . . -166.63(10) ?
C1 C6 C10 N2 . . . . 38.64(14) ?
C5 C6 C10 N2 . . . . -141.22(11) ?

####################################################################### 
# 
# 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_compound_14_CCDC_2152796
_database_code_depnum_ccdc_archive 'CCDC 2152796'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DG117
_chemical_formula_moiety         'C24 H38 Bi2 N4 O2'
_chemical_formula_sum            'C24 H38 Bi2 N4 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         832.54

_chemical_melting_point          ?

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

_cell_length_a                   6.4357(4)
_cell_length_b                   9.7886(6)
_cell_length_c                   11.9131(7)
_cell_angle_alpha                67.762(2)
_cell_angle_beta                 89.344(2)
_cell_angle_gamma                78.893(2)
_cell_volume                     680.09(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.3320
_cell_measurement_theta_max      28.2970
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392

_exptl_absorpt_coefficient_mu    12.946
_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_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            38695
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             3371
_reflns_number_gt                3303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0094
_refine_ls_R_factor_gt           0.0090
_refine_ls_wR_factor_gt          0.0201
_refine_ls_wR_factor_ref         0.0203
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_number_reflns         3371
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+0.3207P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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 0.69676(2) 0.55131(2) 0.41801(2) 0.01355(2) Uani d . . . 1 . .
O O1 0.47958(19) 0.40431(12) 0.44443(10) 0.0191(2) Uani d . . . 1 . .
N N1 0.6799(2) 0.48905(15) 0.20402(12) 0.0182(3) Uani d . . . 1 . .
N N2 0.7725(2) 0.82301(15) 0.40880(13) 0.0176(3) Uani d . . . 1 . .
C C1 0.4997(2) 0.74558(17) 0.26311(14) 0.0145(3) Uani d . . . 1 . .
C C2 0.4162(2) 0.72221(18) 0.16586(14) 0.0170(3) Uani d . . . 1 . .
C C3 0.2942(3) 0.84316(19) 0.07052(15) 0.0215(3) Uani d . . . 1 . .
H H3 0.235920 0.827008 0.004764 0.026000 Uiso calc U . R 1 . .
C C4 0.2578(3) 0.9881(2) 0.07198(16) 0.0239(3) Uani d . . . 1 . .
H H4 0.173216 1.070152 0.007805 0.029000 Uiso calc U . R 1 . .
C C5 0.3457(3) 1.01181(18) 0.16747(16) 0.0219(3) Uani d . . . 1 . .
H H5 0.323893 1.110630 0.167395 0.026000 Uiso calc U . R 1 . .
C C6 0.4659(2) 0.89089(17) 0.26349(14) 0.0159(3) Uani d . . . 1 . .
C C7 0.4586(2) 0.56573(18) 0.16478(15) 0.0189(3) Uani d . . . 1 . .
H H7A 0.363606 0.506133 0.219550 0.023000 Uiso calc U . R 1 . .
H H7B 0.426716 0.572198 0.081604 0.023000 Uiso calc U . R 1 . .
C C8 0.8253(3) 0.5583(2) 0.11546(17) 0.0259(4) Uani d . . . 1 . .
H H8A 0.795016 0.549229 0.038430 0.039000 Uiso calc U . R 1 . .
H H8B 0.971762 0.507135 0.146076 0.039000 Uiso calc U . R 1 . .
H H8C 0.806713 0.665113 0.102379 0.039000 Uiso calc U . R 1 . .
C C9 0.7060(3) 0.32846(19) 0.22845(16) 0.0258(4) Uani d . . . 1 . .
H H9A 0.658247 0.315892 0.155780 0.039000 Uiso calc U . R 1 . .
H H9B 0.621308 0.282066 0.296052 0.039000 Uiso calc U . R 1 . .
H H9C 0.855988 0.279759 0.249906 0.039000 Uiso calc U . R 1 . .
C C10 0.5575(2) 0.91421(17) 0.36931(15) 0.0171(3) Uani d . . . 1 . .
H H10A 0.561795 1.022084 0.345316 0.021000 Uiso calc U . R 1 . .
H H10B 0.464855 0.886308 0.437879 0.021000 Uiso calc U . R 1 . .
C C11 0.8404(3) 0.8189(2) 0.52664(17) 0.0246(4) Uani d . . . 1 . .
H H11A 0.986468 0.761569 0.549578 0.037000 Uiso calc U . R 1 . .
H H11B 0.746641 0.770451 0.587955 0.037000 Uiso calc U . R 1 . .
H H11C 0.833582 0.922003 0.521537 0.037000 Uiso calc U . R 1 . .
C C12 0.9239(3) 0.8789(2) 0.31814(18) 0.0258(4) Uani d . . . 1 . .
H H12A 0.874162 0.882653 0.239371 0.039000 Uiso calc U . R 1 . .
H H12B 1.063194 0.811050 0.343629 0.039000 Uiso calc U . R 1 . .
H H12C 0.935698 0.980181 0.310816 0.039000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 O1 2_666 2.1140(11) ?
Bi1 O1 . 2.1319(11) ?
Bi1 C1 . 2.2578(15) ?
Bi1 N2 . 2.7569(13) ?
Bi1 Bi1 2_666 3.25898(19) ?
N1 C8 . 1.459(2) ?
N1 C9 . 1.462(2) ?
N1 C7 . 1.465(2) ?
N2 C11 . 1.459(2) ?
N2 C12 . 1.466(2) ?
N2 C10 . 1.4674(19) ?
C1 C2 . 1.395(2) ?
C1 C6 . 1.399(2) ?
C2 C3 . 1.397(2) ?
C2 C7 . 1.508(2) ?
C3 C4 . 1.399(3) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.390(3) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.397(2) ?
C5 H5 . 0.950000 ?
C6 C10 . 1.509(2) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?

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
O1 Bi1 O1 2_666 . 79.73(4) ?
O1 Bi1 C1 2_666 . 94.86(5) ?
O1 Bi1 C1 . . 95.35(5) ?
O1 Bi1 N2 2_666 . 74.84(4) ?
O1 Bi1 N2 . . 148.54(4) ?
C1 Bi1 N2 . . 69.05(5) ?
O1 Bi1 Bi1 2_666 2_666 40.07(3) ?
O1 Bi1 Bi1 . 2_666 39.66(3) ?
C1 Bi1 Bi1 . 2_666 96.66(4) ?
N2 Bi1 Bi1 . 2_666 112.86(3) ?
Bi1 O1 Bi1 2_666 . 100.27(4) ?
C8 N1 C9 . . 111.26(13) ?
C8 N1 C7 . . 111.64(13) ?
C9 N1 C7 . . 110.35(13) ?
C11 N2 C12 . . 110.72(13) ?
C11 N2 C10 . . 110.73(12) ?
C12 N2 C10 . . 111.28(13) ?
C11 N2 Bi1 . . 113.36(10) ?
C12 N2 Bi1 . . 111.49(10) ?
C10 N2 Bi1 . . 98.75(8) ?
C2 C1 C6 . . 119.89(14) ?
C2 C1 Bi1 . . 120.49(11) ?
C6 C1 Bi1 . . 119.61(11) ?
C1 C2 C3 . . 120.04(15) ?
C1 C2 C7 . . 119.44(14) ?
C3 C2 C7 . . 120.52(15) ?
C2 C3 C4 . . 119.96(16) ?
C2 C3 H3 . . 120.000000 ?
C4 C3 H3 . . 120.000000 ?
C5 C4 C3 . . 119.92(16) ?
C5 C4 H4 . . 120.000000 ?
C3 C4 H4 . . 120.000000 ?
C4 C5 C6 . . 120.24(15) ?
C4 C5 H5 . . 119.900000 ?
C6 C5 H5 . . 119.900000 ?
C5 C6 C1 . . 119.92(15) ?
C5 C6 C10 . . 120.86(14) ?
C1 C6 C10 . . 119.21(13) ?
N1 C7 C2 . . 111.42(13) ?
N1 C7 H7A . . 109.300000 ?
C2 C7 H7A . . 109.300000 ?
N1 C7 H7B . . 109.300000 ?
C2 C7 H7B . . 109.300000 ?
H7A C7 H7B . . 108.000000 ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 C6 . . 111.26(12) ?
N2 C10 H10A . . 109.400000 ?
C6 C10 H10A . . 109.400000 ?
N2 C10 H10B . . 109.400000 ?
C6 C10 H10B . . 109.400000 ?
H10A C10 H10B . . 108.000000 ?
N2 C11 H11A . . 109.500000 ?
N2 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
N2 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
N2 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
N2 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?

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 . . . . -1.7(2) ?
Bi1 C1 C2 C3 . . . . 179.90(11) ?
C6 C1 C2 C7 . . . . 178.37(13) ?
Bi1 C1 C2 C7 . . . . -0.06(19) ?
C1 C2 C3 C4 . . . . 0.7(2) ?
C7 C2 C3 C4 . . . . -179.32(15) ?
C2 C3 C4 C5 . . . . 0.9(2) ?
C3 C4 C5 C6 . . . . -1.6(2) ?
C4 C5 C6 C1 . . . . 0.6(2) ?
C4 C5 C6 C10 . . . . -178.42(14) ?
C2 C1 C6 C5 . . . . 1.0(2) ?
Bi1 C1 C6 C5 . . . . 179.45(11) ?
C2 C1 C6 C10 . . . . -179.94(13) ?
Bi1 C1 C6 C10 . . . . -1.50(18) ?
C8 N1 C7 C2 . . . . -68.39(17) ?
C9 N1 C7 C2 . . . . 167.33(13) ?
C1 C2 C7 N1 . . . . -42.56(19) ?
C3 C2 C7 N1 . . . . 137.48(15) ?
C11 N2 C10 C6 . . . . -166.93(13) ?
C12 N2 C10 C6 . . . . 69.47(16) ?
Bi1 N2 C10 C6 . . . . -47.77(12) ?
C5 C6 C10 N2 . . . . -140.23(14) ?
C1 C6 C10 N2 . . . . 40.73(18) ?

####################################################################### 
# 
# 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_0127alb
_database_code_depnum_ccdc_archive 'CCDC 2152797'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H41 Bi N2 O2 S2'
_chemical_formula_sum            'C32 H41 Bi N2 O2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         758.77

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4719(4)
_cell_length_b                   19.9683(8)
_cell_length_c                   15.1511(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.1090(10)
_cell_angle_gamma                90
_cell_volume                     3043.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9224
_cell_measurement_theta_min      2.2668
_cell_measurement_theta_max      28.2850
_cell_measurement_temperature    104.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512

_exptl_absorpt_coefficient_mu    5.961
_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_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      104.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            44530
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             7504
_reflns_number_gt                6705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0339
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_number_reflns         7504
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+1.8923P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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 . .


_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_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_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_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) ?

####################################################################### 
# 
# 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_compound_6_CHCl3_CCDC_2156665
_database_code_depnum_ccdc_archive 'CCDC 2156665'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DG178
_chemical_formula_moiety         'C16 H23 Bi Cl2 N2 O2, C H Cl3'
_chemical_formula_sum            'C17 H24 Bi Cl5 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         674.61

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4920(4)
_cell_length_b                   17.3273(5)
_cell_length_c                   10.6153(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4660(10)
_cell_angle_gamma                90
_cell_volume                     2234.54(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9713
_cell_measurement_theta_min      3.0696
_cell_measurement_theta_max      28.2770
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    8.504
_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_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.40

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            41297
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             5539
_reflns_number_gt                5239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0337
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_number_reflns         5539
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.3800P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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 0.23422(2) 0.43521(2) 0.69415(2) 0.00985(3) Uani d . . . 1 . .
Cl Cl1 0.36059(5) 0.56083(3) 0.73174(5) 0.01590(10) Uani d . . . 1 . .
Cl Cl2 0.12461(4) 0.29656(3) 0.66030(5) 0.01567(10) Uani d . . . 1 . .
Cl Cl3 0.19033(6) 0.83394(4) 0.39918(7) 0.03706(16) Uani d . . . 1 . .
Cl Cl4 0.09635(7) 0.84518(5) 0.62208(8) 0.0512(2) Uani d . . . 1 . .
Cl Cl5 0.19810(5) 0.70272(3) 0.56958(6) 0.02632(12) Uani d . . . 1 . .
O O1 0.03220(13) 0.46748(10) 0.30222(15) 0.0218(3) Uani d . . . 1 . .
O O2 0.25675(15) 0.46616(10) 1.11604(15) 0.0254(4) Uani d . . . 1 . .
N N1 0.25199(14) 0.44847(10) 0.45961(17) 0.0121(4) Uani d . . . 1 . .
N N2 0.31509(15) 0.37449(10) 0.91628(17) 0.0148(4) Uani d . . . 1 . .
C C1 0.38192(17) 0.37172(11) 0.6772(2) 0.0122(4) Uani d . . . 1 . .
C C2 0.42732(17) 0.38552(11) 0.5717(2) 0.0121(4) Uani d . . . 1 . .
C C3 0.52654(18) 0.35038(12) 0.5672(2) 0.0160(4) Uani d . . . 1 . .
H H3 0.558597 0.359339 0.495638 0.019000 Uiso calc U . R 1 . .
C C4 0.5788(2) 0.30207(13) 0.6676(2) 0.0203(5) Uani d . . . 1 . .
H H4 0.647106 0.278851 0.665051 0.024000 Uiso calc U . R 1 . .
C C5 0.53121(19) 0.28746(13) 0.7724(2) 0.0202(5) Uani d . . . 1 . .
H H5 0.566623 0.253851 0.840007 0.024000 Uiso calc U . R 1 . .
C C6 0.43185(18) 0.32240(12) 0.7770(2) 0.0142(4) Uani d . . . 1 . .
C C7 0.37230(18) 0.44256(12) 0.4693(2) 0.0137(4) Uani d . . . 1 . .
H H7A 0.406331 0.493995 0.490212 0.016000 Uiso calc U . R 1 . .
H H7B 0.384856 0.426443 0.384464 0.016000 Uiso calc U . R 1 . .
C C8 0.21141(18) 0.52268(12) 0.3966(2) 0.0143(4) Uani d . . . 1 . .
H H8A 0.229354 0.525933 0.310696 0.017000 Uiso calc U . R 1 . .
H H8B 0.247986 0.566209 0.450175 0.017000 Uiso calc U . R 1 . .
C C9 0.08864(19) 0.52809(13) 0.3809(2) 0.0179(4) Uani d . . . 1 . .
H H9A 0.071477 0.525808 0.467313 0.021000 Uiso calc U . R 1 . .
H H9B 0.062373 0.578375 0.341208 0.021000 Uiso calc U . R 1 . .
C C10 0.06855(19) 0.39484(13) 0.3598(2) 0.0183(5) Uani d . . . 1 . .
H H10A 0.030815 0.352949 0.303035 0.022000 Uiso calc U . R 1 . .
H H10B 0.047565 0.390616 0.443921 0.022000 Uiso calc U . R 1 . .
C C11 0.19191(18) 0.38426(12) 0.3816(2) 0.0144(4) Uani d . . . 1 . .
H H11A 0.213619 0.334762 0.426900 0.017000 Uiso calc U . R 1 . .
H H11B 0.212198 0.382094 0.296865 0.017000 Uiso calc U . R 1 . .
C C12 0.37234(19) 0.30534(13) 0.8824(2) 0.0172(4) Uani d . . . 1 . .
H H12A 0.317917 0.263741 0.853066 0.021000 Uiso calc U . R 1 . .
H H12B 0.425956 0.286786 0.960457 0.021000 Uiso calc U . R 1 . .
C C13 0.3958(2) 0.42437(13) 1.0044(2) 0.0196(5) Uani d . . . 1 . .
H H13A 0.450218 0.444144 0.957819 0.024000 Uiso calc U . R 1 . .
H H13B 0.435805 0.393489 1.079036 0.024000 Uiso calc U . R 1 . .
C C14 0.3392(2) 0.49169(14) 1.0529(2) 0.0240(5) Uani d . . . 1 . .
H H14A 0.394604 0.522665 1.114167 0.029000 Uiso calc U . R 1 . .
H H14B 0.305120 0.525236 0.978938 0.029000 Uiso calc U . R 1 . .
C C15 0.1769(2) 0.42153(14) 1.0287(2) 0.0222(5) Uani d . . . 1 . .
H H15A 0.142437 0.453504 0.952760 0.027000 Uiso calc U . R 1 . .
H H15B 0.118405 0.405362 1.072054 0.027000 Uiso calc U . R 1 . .
C C16 0.22830(19) 0.35108(13) 0.9839(2) 0.0179(5) Uani d . . . 1 . .
H H16A 0.261066 0.318249 1.059326 0.022000 Uiso calc U . R 1 . .
H H16B 0.171043 0.320595 0.924262 0.022000 Uiso calc U . R 1 . .
C C17 0.1210(2) 0.78417(14) 0.5001(2) 0.0237(5) Uani d . . . 1 . .
H H17 0.048640 0.765997 0.446646 0.028000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C1 . 2.191(2) ?
Bi1 N1 . 2.5609(17) ?
Bi1 N2 . 2.5648(18) ?
Bi1 Cl1 . 2.6638(5) ?
Bi1 Cl2 . 2.7470(5) ?
Cl3 C17 . 1.753(3) ?
Cl4 C17 . 1.753(2) ?
Cl5 C17 . 1.770(3) ?
O1 C9 . 1.423(3) ?
O1 C10 . 1.426(3) ?
O2 C15 . 1.422(3) ?
O2 C14 . 1.424(3) ?
N1 C11 . 1.482(3) ?
N1 C8 . 1.483(3) ?
N1 C7 . 1.486(3) ?
N2 C12 . 1.482(3) ?
N2 C13 . 1.483(3) ?
N2 C16 . 1.489(3) ?
C1 C2 . 1.389(3) ?
C1 C6 . 1.390(3) ?
C2 C3 . 1.392(3) ?
C2 C7 . 1.511(3) ?
C3 C4 . 1.393(3) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.400(3) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.392(3) ?
C5 H5 . 0.950000 ?
C6 C12 . 1.510(3) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.506(3) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C10 C11 . 1.515(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 . 1.515(3) ?
C13 H13A . 0.990000 ?
C13 H13B . 0.990000 ?
C14 H14A . 0.990000 ?
C14 H14B . 0.990000 ?
C15 C16 . 1.507(3) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 H16A . 0.990000 ?
C16 H16B . 0.990000 ?
C17 H17 . 1.000000 ?

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 N1 . . 72.54(7) ?
C1 Bi1 N2 . . 73.18(7) ?
N1 Bi1 N2 . . 145.67(6) ?
C1 Bi1 Cl1 . . 86.65(5) ?
N1 Bi1 Cl1 . . 83.67(4) ?
N2 Bi1 Cl1 . . 96.01(4) ?
C1 Bi1 Cl2 . . 87.35(5) ?
N1 Bi1 Cl2 . . 96.01(4) ?
N2 Bi1 Cl2 . . 80.74(4) ?
Cl1 Bi1 Cl2 . . 173.800(16) ?
C9 O1 C10 . . 109.57(16) ?
C15 O2 C14 . . 109.69(17) ?
C11 N1 C8 . . 108.85(16) ?
C11 N1 C7 . . 111.07(16) ?
C8 N1 C7 . . 108.96(16) ?
C11 N1 Bi1 . . 109.20(12) ?
C8 N1 Bi1 . . 114.73(12) ?
C7 N1 Bi1 . . 103.98(12) ?
C12 N2 C13 . . 109.18(18) ?
C12 N2 C16 . . 110.09(17) ?
C13 N2 C16 . . 108.63(16) ?
C12 N2 Bi1 . . 102.57(12) ?
C13 N2 Bi1 . . 113.89(13) ?
C16 N2 Bi1 . . 112.31(13) ?
C2 C1 C6 . . 121.7(2) ?
C2 C1 Bi1 . . 119.31(15) ?
C6 C1 Bi1 . . 118.88(15) ?
C1 C2 C3 . . 119.1(2) ?
C1 C2 C7 . . 119.34(18) ?
C3 C2 C7 . . 121.37(19) ?
C2 C3 C4 . . 119.9(2) ?
C2 C3 H3 . . 120.100000 ?
C4 C3 H3 . . 120.100000 ?
C3 C4 C5 . . 120.5(2) ?
C3 C4 H4 . . 119.800000 ?
C5 C4 H4 . . 119.800000 ?
C6 C5 C4 . . 119.7(2) ?
C6 C5 H5 . . 120.100000 ?
C4 C5 H5 . . 120.100000 ?
C1 C6 C5 . . 119.1(2) ?
C1 C6 C12 . . 118.29(19) ?
C5 C6 C12 . . 122.54(19) ?
N1 C7 C2 . . 112.22(16) ?
N1 C7 H7A . . 109.200000 ?
C2 C7 H7A . . 109.200000 ?
N1 C7 H7B . . 109.200000 ?
C2 C7 H7B . . 109.200000 ?
H7A C7 H7B . . 107.900000 ?
N1 C8 C9 . . 109.63(17) ?
N1 C8 H8A . . 109.700000 ?
C9 C8 H8A . . 109.700000 ?
N1 C8 H8B . . 109.700000 ?
C9 C8 H8B . . 109.700000 ?
H8A C8 H8B . . 108.200000 ?
O1 C9 C8 . . 111.81(18) ?
O1 C9 H9A . . 109.300000 ?
C8 C9 H9A . . 109.300000 ?
O1 C9 H9B . . 109.300000 ?
C8 C9 H9B . . 109.300000 ?
H9A C9 H9B . . 107.900000 ?
O1 C10 C11 . . 112.52(18) ?
O1 C10 H10A . . 109.100000 ?
C11 C10 H10A . . 109.100000 ?
O1 C10 H10B . . 109.100000 ?
C11 C10 H10B . . 109.100000 ?
H10A C10 H10B . . 107.800000 ?
N1 C11 C10 . . 111.03(17) ?
N1 C11 H11A . . 109.400000 ?
C10 C11 H11A . . 109.400000 ?
N1 C11 H11B . . 109.400000 ?
C10 C11 H11B . . 109.400000 ?
H11A C11 H11B . . 108.000000 ?
N2 C12 C6 . . 111.74(17) ?
N2 C12 H12A . . 109.300000 ?
C6 C12 H12A . . 109.300000 ?
N2 C12 H12B . . 109.300000 ?
C6 C12 H12B . . 109.300000 ?
H12A C12 H12B . . 107.900000 ?
N2 C13 C14 . . 111.15(19) ?
N2 C13 H13A . . 109.400000 ?
C14 C13 H13A . . 109.400000 ?
N2 C13 H13B . . 109.400000 ?
C14 C13 H13B . . 109.400000 ?
H13A C13 H13B . . 108.000000 ?
O2 C14 C13 . . 111.52(19) ?
O2 C14 H14A . . 109.300000 ?
C13 C14 H14A . . 109.300000 ?
O2 C14 H14B . . 109.300000 ?
C13 C14 H14B . . 109.300000 ?
H14A C14 H14B . . 108.000000 ?
O2 C15 C16 . . 111.1(2) ?
O2 C15 H15A . . 109.400000 ?
C16 C15 H15A . . 109.400000 ?
O2 C15 H15B . . 109.400000 ?
C16 C15 H15B . . 109.400000 ?
H15A C15 H15B . . 108.000000 ?
N2 C16 C15 . . 110.08(18) ?
N2 C16 H16A . . 109.600000 ?
C15 C16 H16A . . 109.600000 ?
N2 C16 H16B . . 109.600000 ?
C15 C16 H16B . . 109.600000 ?
H16A C16 H16B . . 108.200000 ?
Cl3 C17 Cl4 . . 110.57(14) ?
Cl3 C17 Cl5 . . 110.41(13) ?
Cl4 C17 Cl5 . . 110.21(14) ?
Cl3 C17 H17 . . 108.500000 ?
Cl4 C17 H17 . . 108.500000 ?
Cl5 C17 H17 . . 108.500000 ?

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 . . . . -1.4(3) ?
Bi1 C1 C2 C3 . . . . 174.24(15) ?
C6 C1 C2 C7 . . . . -177.13(19) ?
Bi1 C1 C2 C7 . . . . -1.5(3) ?
C1 C2 C3 C4 . . . . 0.1(3) ?
C7 C2 C3 C4 . . . . 175.7(2) ?
C2 C3 C4 C5 . . . . 1.1(3) ?
C3 C4 C5 C6 . . . . -0.9(3) ?
C2 C1 C6 C5 . . . . 1.6(3) ?
Bi1 C1 C6 C5 . . . . -174.11(16) ?
C2 C1 C6 C12 . . . . -174.95(19) ?
Bi1 C1 C6 C12 . . . . 9.4(3) ?
C4 C5 C6 C1 . . . . -0.4(3) ?
C4 C5 C6 C12 . . . . 176.0(2) ?
C11 N1 C7 C2 . . . . -80.8(2) ?
C8 N1 C7 C2 . . . . 159.33(17) ?
Bi1 N1 C7 C2 . . . . 36.55(18) ?
C1 C2 C7 N1 . . . . -27.8(3) ?
C3 C2 C7 N1 . . . . 156.60(19) ?
C11 N1 C8 C9 . . . . 56.4(2) ?
C7 N1 C8 C9 . . . . 177.65(17) ?
Bi1 N1 C8 C9 . . . . -66.28(19) ?
C10 O1 C9 C8 . . . . 59.7(2) ?
N1 C8 C9 O1 . . . . -60.6(2) ?
C9 O1 C10 C11 . . . . -56.9(2) ?
C8 N1 C11 C10 . . . . -54.1(2) ?
C7 N1 C11 C10 . . . . -174.04(17) ?
Bi1 N1 C11 C10 . . . . 71.86(18) ?
O1 C10 C11 N1 . . . . 55.3(2) ?
C13 N2 C12 C6 . . . . -80.3(2) ?
C16 N2 C12 C6 . . . . 160.57(18) ?
Bi1 N2 C12 C6 . . . . 40.85(19) ?
C1 C6 C12 N2 . . . . -38.1(3) ?
C5 C6 C12 N2 . . . . 145.5(2) ?
C12 N2 C13 C14 . . . . -174.10(17) ?
C16 N2 C13 C14 . . . . -54.0(2) ?
Bi1 N2 C13 C14 . . . . 71.95(19) ?
C15 O2 C14 C13 . . . . -58.9(3) ?
N2 C13 C14 O2 . . . . 56.7(2) ?
C14 O2 C15 C16 . . . . 60.9(2) ?
C12 N2 C16 C15 . . . . 175.05(18) ?
C13 N2 C16 C15 . . . . 55.5(2) ?
Bi1 N2 C16 C15 . . . . -71.35(19) ?
O2 C15 C16 N2 . . . . -60.1(2) ?

####################################################################### 
# 
# 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_0130alb
_database_code_depnum_ccdc_archive 'CCDC 2152803'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT244_0130alb             
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C59 Check
RESPONSE: Solvent disorder that could not be modelled.
;
# Added during the CSD deposition process: Thursday 17 February 2022 02:28 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H37 Bi N2 S2, C2 H3 N'
_chemical_formula_sum            'C30 H40 Bi N3 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         715.75

_chemical_melting_point          ?

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

_cell_length_a                   11.7621(4)
_cell_length_b                   15.8832(5)
_cell_length_c                   16.5095(6)
_cell_angle_alpha                102.5750(10)
_cell_angle_beta                 91.6440(10)
_cell_angle_gamma                92.2030(10)
_cell_volume                     3005.92(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9453
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.26
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.071
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424

_exptl_absorpt_coefficient_mu    6.027
_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_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.67

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            120500
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             14917
_reflns_number_gt                13855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0132
_refine_ls_wR_factor_gt          0.0263
_refine_ls_wR_factor_ref         0.0270
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         14917
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+2.0218P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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 0.98265(2) 0.20542(2) 0.27874(2) 0.01131(2) Uani d . . . 1 . .
Bi Bi2 0.59754(2) 0.23346(2) 0.73338(2) 0.01219(2) Uani d . . . 1 . .
S S1 1.21441(3) 0.24711(3) 0.26298(2) 0.01811(8) Uani d . . . 1 . .
S S2 0.76830(3) 0.15487(3) 0.32052(2) 0.01630(7) Uani d . . . 1 . .
S S3 0.38151(3) 0.22961(3) 0.65515(3) 0.01936(8) Uani d . . . 1 . .
S S4 0.81828(3) 0.20893(3) 0.78417(3) 0.02050(8) Uani d . . . 1 . .
N N1 0.91334(11) 0.35714(8) 0.29941(8) 0.0148(3) Uani d . . . 1 . .
N N2 1.06980(11) 0.09444(8) 0.35296(8) 0.0171(3) Uani d . . . 1 . .
N N3 0.68623(12) 0.26532(10) 0.60030(8) 0.0218(3) Uani d . . . 1 . .
N N4 0.51610(11) 0.11514(9) 0.79828(8) 0.0173(3) Uani d . . . 1 . .
N N5 0.64295(18) 0.46478(14) 0.45651(16) 0.0627(7) Uani d . . . 1 . .
N N6 0.5441(2) 0.4008(2) 0.91487(16) 0.0926(10) Uani d . . . 1 . .
C C1 1.01805(13) 0.26866(10) 0.40989(9) 0.0137(3) Uani d . . . 1 . .
C C2 0.97085(12) 0.34745(10) 0.44121(9) 0.0136(3) Uani d . . . 1 . .
C C3 1.00077(14) 0.39112(10) 0.52238(10) 0.0176(3) Uani d . . . 1 . .
H H3 0.970180 0.445473 0.544524 0.021000 Uiso calc U . R 1 . .
C C4 1.07581(14) 0.35483(11) 0.57111(10) 0.0207(3) Uani d . . . 1 . .
H H4 1.095675 0.384408 0.626452 0.025000 Uiso calc U . R 1 . .
C C5 1.12159(14) 0.27514(11) 0.53851(10) 0.0198(3) Uani d . . . 1 . .
H H5 1.172204 0.250441 0.571761 0.024000 Uiso calc U . R 1 . .
C C6 1.09295(13) 0.23203(10) 0.45730(9) 0.0149(3) Uani d . . . 1 . .
C C7 0.88391(13) 0.37973(10) 0.38786(9) 0.0146(3) Uani d . . . 1 . .
H H7A 0.807822 0.353749 0.394480 0.018000 Uiso calc U . R 1 . .
H H7B 0.880690 0.443207 0.406119 0.018000 Uiso calc U . R 1 . .
C C8 0.81202(14) 0.36139(11) 0.24550(10) 0.0200(3) Uani d . . . 1 . .
H H8A 0.833729 0.350475 0.187402 0.030000 Uiso calc U . R 1 . .
H H8B 0.781017 0.418840 0.261022 0.030000 Uiso calc U . R 1 . .
H H8C 0.754178 0.317662 0.252370 0.030000 Uiso calc U . R 1 . .
C C9 1.00653(13) 0.41538(10) 0.28294(10) 0.0186(3) Uani d . . . 1 . .
H H9A 1.032087 0.394656 0.226388 0.028000 Uiso calc U . R 1 . .
H H9B 1.070199 0.416332 0.322790 0.028000 Uiso calc U . R 1 . .
H H9C 0.979155 0.473819 0.288720 0.028000 Uiso calc U . R 1 . .
C C10 1.14688(14) 0.14900(10) 0.41801(10) 0.0180(3) Uani d . . . 1 . .
H H10A 1.218988 0.162492 0.393017 0.022000 Uiso calc U . R 1 . .
H H10B 1.165081 0.116687 0.461330 0.022000 Uiso calc U . R 1 . .
C C11 1.13491(16) 0.02996(11) 0.29688(11) 0.0245(4) Uani d . . . 1 . .
H H11A 1.082835 -0.006245 0.254941 0.037000 Uiso calc U . R 1 . .
H H11B 1.173459 -0.006315 0.329102 0.037000 Uiso calc U . R 1 . .
H H11C 1.191638 0.059656 0.269367 0.037000 Uiso calc U . R 1 . .
C C12 0.98274(15) 0.05007(11) 0.39314(11) 0.0218(3) Uani d . . . 1 . .
H H12A 0.926526 0.019180 0.351079 0.033000 Uiso calc U . R 1 . .
H H12B 0.944678 0.092685 0.434278 0.033000 Uiso calc U . R 1 . .
H H12C 1.019120 0.008849 0.420774 0.033000 Uiso calc U . R 1 . .
C C13 1.23331(13) 0.26809(11) 0.16266(10) 0.0175(3) Uani d . . . 1 . .
C C14 1.28227(14) 0.34890(11) 0.15684(11) 0.0215(3) Uani d . . . 1 . .
C C15 1.29896(16) 0.36582(12) 0.07851(12) 0.0281(4) Uani d . . . 1 . .
H H15 1.331841 0.420243 0.074437 0.034000 Uiso calc U . R 1 . .
C C16 1.26852(17) 0.30471(13) 0.00601(12) 0.0327(4) Uani d . . . 1 . .
H H16 1.278586 0.317581 -0.046961 0.039000 Uiso calc U . R 1 . .
C C17 1.22312(16) 0.22456(13) 0.01294(11) 0.0282(4) Uani d . . . 1 . .
H H17 1.203057 0.182337 -0.036151 0.034000 Uiso calc U . R 1 . .
C C18 1.20622(14) 0.20442(11) 0.08999(10) 0.0210(3) Uani d . . . 1 . .
C C19 1.32138(15) 0.41605(11) 0.23261(12) 0.0271(4) Uani d . . . 1 . .
H H19A 1.354474 0.466753 0.215552 0.041000 Uiso calc U . R 1 . .
H H19B 1.378854 0.392193 0.264323 0.041000 Uiso calc U . R 1 . .
H H19C 1.256300 0.432940 0.267320 0.041000 Uiso calc U . R 1 . .
C C20 1.16462(16) 0.11458(12) 0.09345(11) 0.0283(4) Uani d . . . 1 . .
H H20A 1.153035 0.079626 0.036867 0.042000 Uiso calc U . R 1 . .
H H20B 1.092471 0.117159 0.121942 0.042000 Uiso calc U . R 1 . .
H H20C 1.221266 0.088403 0.123789 0.042000 Uiso calc U . R 1 . .
C C21 0.68766(13) 0.13879(10) 0.22539(10) 0.0149(3) Uani d . . . 1 . .
C C22 0.71976(13) 0.08098(10) 0.15287(10) 0.0173(3) Uani d . . . 1 . .
C C23 0.65178(15) 0.07015(11) 0.08010(11) 0.0231(4) Uani d . . . 1 . .
H H23 0.674382 0.032244 0.030993 0.028000 Uiso calc U . R 1 . .
C C24 0.55159(15) 0.11383(12) 0.07817(11) 0.0265(4) Uani d . . . 1 . .
H H24 0.506460 0.106249 0.028240 0.032000 Uiso calc U . R 1 . .
C C25 0.51866(14) 0.16874(11) 0.15053(11) 0.0229(4) Uani d . . . 1 . .
H H25 0.449530 0.197653 0.149881 0.027000 Uiso calc U . R 1 . .
C C26 0.58506(13) 0.18224(10) 0.22405(10) 0.0181(3) Uani d . . . 1 . .
C C27 0.82249(14) 0.02674(11) 0.15133(11) 0.0233(4) Uani d . . . 1 . .
H H27A 0.809573 -0.026987 0.109208 0.035000 Uiso calc U . R 1 . .
H H27B 0.835029 0.013165 0.205938 0.035000 Uiso calc U . R 1 . .
H H27C 0.889601 0.058788 0.137849 0.035000 Uiso calc U . R 1 . .
C C28 0.54291(14) 0.24102(12) 0.30043(11) 0.0249(4) Uani d . . . 1 . .
H H28A 0.593586 0.292866 0.315789 0.037000 Uiso calc U . R 1 . .
H H28B 0.542001 0.210825 0.346249 0.037000 Uiso calc U . R 1 . .
H H28C 0.465700 0.257631 0.288970 0.037000 Uiso calc U . R 1 . .
C C29 0.61451(13) 0.10999(10) 0.64361(10) 0.0169(3) Uani d . . . 1 . .
C C30 0.68143(15) 0.10769(12) 0.57499(10) 0.0238(4) Uani d . . . 1 . .
C C31 0.68513(17) 0.03023(13) 0.51597(11) 0.0315(4) Uani d . . . 1 . .
H H31 0.728563 0.027768 0.467940 0.038000 Uiso calc U . R 1 . .
C C32 0.62529(16) -0.04341(13) 0.52736(12) 0.0311(4) Uani d . . . 1 . .
H H32 0.628675 -0.096198 0.487437 0.037000 Uiso calc U . R 1 . .
C C33 0.56037(17) -0.03973(12) 0.59735(12) 0.0308(4) Uani d . . . 1 . .
H H33 0.520547 -0.090253 0.605451 0.037000 Uiso calc U . R 1 . .
C C34 0.55381(15) 0.03811(11) 0.65556(11) 0.0226(4) Uani d . . . 1 . .
C C35 0.75018(15) 0.18833(13) 0.56866(11) 0.0281(4) Uani d . . . 1 . .
H H35A 0.822908 0.191695 0.601160 0.034000 Uiso calc U . R 1 . .
H H35B 0.768043 0.185749 0.509961 0.034000 Uiso calc U . R 1 . .
C C36 0.59647(16) 0.27337(13) 0.53782(11) 0.0284(4) Uani d . . . 1 . .
H H36A 0.632021 0.282630 0.487316 0.043000 Uiso calc U . R 1 . .
H H36B 0.550229 0.322476 0.560351 0.043000 Uiso calc U . R 1 . .
H H36C 0.547848 0.220320 0.524516 0.043000 Uiso calc U . R 1 . .
C C37 0.76001(19) 0.34438(15) 0.61614(13) 0.0395(5) Uani d . . . 1 . .
H H37A 0.789874 0.353182 0.563654 0.059000 Uiso calc U . R 1 . .
H H37B 0.823445 0.338817 0.654138 0.059000 Uiso calc U . R 1 . .
H H37C 0.715908 0.393878 0.641214 0.059000 Uiso calc U . R 1 . .
C C38 0.47313(15) 0.04736(11) 0.72633(11) 0.0247(4) Uani d . . . 1 . .
H H38A 0.397450 0.062342 0.707334 0.030000 Uiso calc U . R 1 . .
H H38B 0.464080 -0.008416 0.743492 0.030000 Uiso calc U . R 1 . .
C C39 0.60444(15) 0.08068(12) 0.84564(11) 0.0261(4) Uani d . . . 1 . .
H H39A 0.665774 0.058952 0.808910 0.039000 Uiso calc U . R 1 . .
H H39B 0.570953 0.033499 0.868071 0.039000 Uiso calc U . R 1 . .
H H39C 0.635302 0.126691 0.891419 0.039000 Uiso calc U . R 1 . .
C C40 0.42367(15) 0.14772(12) 0.85353(11) 0.0260(4) Uani d . . . 1 . .
H H40A 0.367272 0.173843 0.822938 0.039000 Uiso calc U . R 1 . .
H H40B 0.455223 0.191187 0.901178 0.039000 Uiso calc U . R 1 . .
H H40C 0.387110 0.099768 0.873162 0.039000 Uiso calc U . R 1 . .
C C41 0.29114(13) 0.29287(10) 0.72531(10) 0.0156(3) Uani d . . . 1 . .
C C42 0.18942(14) 0.25366(10) 0.74662(10) 0.0188(3) Uani d . . . 1 . .
C C43 0.11633(14) 0.30278(12) 0.80071(11) 0.0239(4) Uani d . . . 1 . .
H H43 0.047975 0.276414 0.814753 0.029000 Uiso calc U . R 1 . .
C C44 0.14172(15) 0.38987(12) 0.83457(11) 0.0264(4) Uani d . . . 1 . .
H H44 0.091845 0.422621 0.872089 0.032000 Uiso calc U . R 1 . .
C C45 0.24112(15) 0.42829(11) 0.81272(11) 0.0222(3) Uani d . . . 1 . .
H H45 0.258729 0.487680 0.835913 0.027000 Uiso calc U . R 1 . .
C C46 0.31564(13) 0.38165(10) 0.75749(10) 0.0176(3) Uani d . . . 1 . .
C C47 0.15488(15) 0.16018(11) 0.71167(12) 0.0255(4) Uani d . . . 1 . .
H H47A 0.156244 0.148244 0.650921 0.038000 Uiso calc U . R 1 . .
H H47B 0.077803 0.148095 0.728510 0.038000 Uiso calc U . R 1 . .
H H47C 0.208128 0.123388 0.732841 0.038000 Uiso calc U . R 1 . .
C C48 0.41861(15) 0.42844(11) 0.73334(12) 0.0265(4) Uani d . . . 1 . .
H H48A 0.426546 0.411450 0.673121 0.040000 Uiso calc U . R 1 . .
H H48B 0.486761 0.413462 0.761728 0.040000 Uiso calc U . R 1 . .
H H48C 0.409573 0.490878 0.749453 0.040000 Uiso calc U . R 1 . .
C C49 0.85213(13) 0.27473(11) 0.88423(10) 0.0177(3) Uani d . . . 1 . .
C C50 0.85026(13) 0.36564(11) 0.89950(10) 0.0187(3) Uani d . . . 1 . .
C C51 0.88487(14) 0.41511(11) 0.97689(10) 0.0217(3) Uani d . . . 1 . .
H H51 0.881188 0.476146 0.987115 0.026000 Uiso calc U . R 1 . .
C C52 0.92497(16) 0.37688(12) 1.03995(11) 0.0262(4) Uani d . . . 1 . .
H H52 0.949304 0.411363 1.092543 0.031000 Uiso calc U . R 1 . .
C C53 0.92874(15) 0.28723(12) 1.02452(11) 0.0254(4) Uani d . . . 1 . .
H H53 0.956433 0.260797 1.067105 0.030000 Uiso calc U . R 1 . .
C C54 0.89271(14) 0.23545(11) 0.94782(11) 0.0216(3) Uani d . . . 1 . .
C C55 0.81856(15) 0.41195(12) 0.83255(11) 0.0248(4) Uani d . . . 1 . .
H H55A 0.869302 0.396043 0.786156 0.037000 Uiso calc U . R 1 . .
H H55B 0.826017 0.474444 0.854783 0.037000 Uiso calc U . R 1 . .
H H55C 0.739665 0.395608 0.813018 0.037000 Uiso calc U . R 1 . .
C C56 0.90581(17) 0.13932(12) 0.93361(13) 0.0318(4) Uani d . . . 1 . .
H H56A 0.833948 0.109007 0.910698 0.048000 Uiso calc U . R 1 . .
H H56B 0.925784 0.124044 0.986465 0.048000 Uiso calc U . R 1 . .
H H56C 0.966203 0.122453 0.894429 0.048000 Uiso calc U . R 1 . .
C C57 0.64270(16) 0.53558(14) 0.49329(14) 0.0358(5) Uani d . . . 1 . .
C C58 0.63863(18) 0.62451(13) 0.53794(13) 0.0362(5) Uani d . . . 1 . .
H H58A 0.647342 0.662776 0.499068 0.054000 Uiso calc U . R 1 . .
H H58B 0.700469 0.637573 0.580448 0.054000 Uiso calc U . R 1 . .
H H58C 0.565313 0.633411 0.564528 0.054000 Uiso calc U . R 1 . .
C C59 0.56938(18) 0.37925(16) 0.97398(14) 0.0421(5) Uani d . . . 1 . .
C C60 0.6024(2) 0.35146(19) 1.04755(17) 0.0581(7) Uani d . . . 1 . .
H H60A 0.684124 0.341484 1.047368 0.087000 Uiso calc U . R 1 . .
H H60B 0.559663 0.297744 1.049324 0.087000 Uiso calc U . R 1 . .
H H60C 0.586129 0.396083 1.096422 0.087000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C1 . 2.2000(15) ?
Bi1 N1 . 2.5293(13) ?
Bi1 N2 . 2.5820(13) ?
Bi1 S2 . 2.7681(4) ?
Bi1 S1 . 2.8131(4) ?
Bi2 C29 . 2.2055(15) ?
Bi2 N4 . 2.5287(13) ?
Bi2 N3 . 2.5975(14) ?
Bi2 S4 . 2.7733(4) ?
Bi2 S3 . 2.8096(4) ?
S1 C13 . 1.7776(17) ?
S2 C21 . 1.7756(16) ?
S3 C41 . 1.7683(16) ?
S4 C49 . 1.7771(16) ?
N1 C9 . 1.4764(19) ?
N1 C8 . 1.4793(19) ?
N1 C7 . 1.4803(19) ?
N2 C12 . 1.474(2) ?
N2 C11 . 1.477(2) ?
N2 C10 . 1.485(2) ?
N3 C35 . 1.466(2) ?
N3 C37 . 1.469(2) ?
N3 C36 . 1.483(2) ?
N4 C39 . 1.474(2) ?
N4 C40 . 1.475(2) ?
N4 C38 . 1.481(2) ?
N5 C57 . 1.156(3) ?
N6 C59 . 1.138(3) ?
C1 C6 . 1.388(2) ?
C1 C2 . 1.389(2) ?
C2 C3 . 1.396(2) ?
C2 C7 . 1.506(2) ?
C3 C4 . 1.400(2) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.398(2) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.392(2) ?
C5 H5 . 0.950000 ?
C6 C10 . 1.509(2) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 C14 . 1.410(2) ?
C13 C18 . 1.410(2) ?
C14 C15 . 1.395(2) ?
C14 C19 . 1.504(2) ?
C15 C16 . 1.395(3) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.395(2) ?
C17 H17 . 0.950000 ?
C18 C20 . 1.504(2) ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C21 C22 . 1.412(2) ?
C21 C26 . 1.415(2) ?
C22 C23 . 1.399(2) ?
C22 C27 . 1.508(2) ?
C23 C24 . 1.393(3) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.392(3) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.396(2) ?
C25 H25 . 0.950000 ?
C26 C28 . 1.505(2) ?
C27 H27A . 0.980000 ?
C27 H27B . 0.980000 ?
C27 H27C . 0.980000 ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 C34 . 1.377(2) ?
C29 C30 . 1.393(2) ?
C30 C31 . 1.396(2) ?
C30 C35 . 1.513(3) ?
C31 C32 . 1.392(3) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.395(3) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.397(2) ?
C33 H33 . 0.950000 ?
C34 C38 . 1.512(3) ?
C35 H35A . 0.990000 ?
C35 H35B . 0.990000 ?
C36 H36A . 0.980000 ?
C36 H36B . 0.980000 ?
C36 H36C . 0.980000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
C39 H39A . 0.980000 ?
C39 H39B . 0.980000 ?
C39 H39C . 0.980000 ?
C40 H40A . 0.980000 ?
C40 H40B . 0.980000 ?
C40 H40C . 0.980000 ?
C41 C46 . 1.410(2) ?
C41 C42 . 1.416(2) ?
C42 C43 . 1.392(2) ?
C42 C47 . 1.507(2) ?
C43 C44 . 1.392(3) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.391(2) ?
C44 H44 . 0.950000 ?
C45 C46 . 1.397(2) ?
C45 H45 . 0.950000 ?
C46 C48 . 1.505(2) ?
C47 H47A . 0.980000 ?
C47 H47B . 0.980000 ?
C47 H47C . 0.980000 ?
C48 H48A . 0.980000 ?
C48 H48B . 0.980000 ?
C48 H48C . 0.980000 ?
C49 C50 . 1.412(2) ?
C49 C54 . 1.414(2) ?
C50 C51 . 1.387(2) ?
C50 C55 . 1.501(2) ?
C51 C52 . 1.394(2) ?
C51 H51 . 0.950000 ?
C52 C53 . 1.394(3) ?
C52 H52 . 0.950000 ?
C53 C54 . 1.396(2) ?
C53 H53 . 0.950000 ?
C54 C56 . 1.508(2) ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C56 H56A . 0.980000 ?
C56 H56B . 0.980000 ?
C56 H56C . 0.980000 ?
C57 C58 . 1.447(3) ?
C58 H58A . 0.980000 ?
C58 H58B . 0.980000 ?
C58 H58C . 0.980000 ?
C59 C60 . 1.428(3) ?
C60 H60A . 0.980000 ?
C60 H60B . 0.980000 ?
C60 H60C . 0.980000 ?

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 N1 . . 72.76(5) ?
C1 Bi1 N2 . . 71.71(5) ?
N1 Bi1 N2 . . 144.38(4) ?
C1 Bi1 S2 . . 88.84(4) ?
N1 Bi1 S2 . . 87.52(3) ?
N2 Bi1 S2 . . 89.32(3) ?
C1 Bi1 S1 . . 83.51(4) ?
N1 Bi1 S1 . . 97.21(3) ?
N2 Bi1 S1 . . 81.27(3) ?
S2 Bi1 S1 . . 169.356(12) ?
C29 Bi2 N4 . . 72.76(5) ?
C29 Bi2 N3 . . 71.38(5) ?
N4 Bi2 N3 . . 144.09(5) ?
C29 Bi2 S4 . . 84.59(4) ?
N4 Bi2 S4 . . 92.50(3) ?
N3 Bi2 S4 . . 86.07(3) ?
C29 Bi2 S3 . . 83.85(4) ?
N4 Bi2 S3 . . 85.90(3) ?
N3 Bi2 S3 . . 88.43(3) ?
S4 Bi2 S3 . . 168.283(12) ?
C13 S1 Bi1 . . 108.73(5) ?
C21 S2 Bi1 . . 103.27(5) ?
C41 S3 Bi2 . . 108.56(5) ?
C49 S4 Bi2 . . 110.55(5) ?
C9 N1 C8 . . 110.38(12) ?
C9 N1 C7 . . 110.60(12) ?
C8 N1 C7 . . 110.21(12) ?
C9 N1 Bi1 . . 109.18(9) ?
C8 N1 Bi1 . . 111.90(9) ?
C7 N1 Bi1 . . 104.43(9) ?
C12 N2 C11 . . 109.66(13) ?
C12 N2 C10 . . 109.04(13) ?
C11 N2 C10 . . 110.36(13) ?
C12 N2 Bi1 . . 111.95(9) ?
C11 N2 Bi1 . . 112.62(10) ?
C10 N2 Bi1 . . 103.00(9) ?
C35 N3 C37 . . 111.67(15) ?
C35 N3 C36 . . 109.30(14) ?
C37 N3 C36 . . 107.92(15) ?
C35 N3 Bi2 . . 103.41(10) ?
C37 N3 Bi2 . . 113.43(11) ?
C36 N3 Bi2 . . 111.05(10) ?
C39 N4 C40 . . 109.48(13) ?
C39 N4 C38 . . 109.92(13) ?
C40 N4 C38 . . 111.54(13) ?
C39 N4 Bi2 . . 111.44(10) ?
C40 N4 Bi2 . . 110.35(10) ?
C38 N4 Bi2 . . 104.02(10) ?
C6 C1 C2 . . 121.80(14) ?
C6 C1 Bi1 . . 119.25(11) ?
C2 C1 Bi1 . . 118.79(11) ?
C1 C2 C3 . . 118.86(14) ?
C1 C2 C7 . . 118.46(13) ?
C3 C2 C7 . . 122.57(14) ?
C2 C3 C4 . . 120.02(15) ?
C2 C3 H3 . . 120.000000 ?
C4 C3 H3 . . 120.000000 ?
C5 C4 C3 . . 120.13(15) ?
C5 C4 H4 . . 119.900000 ?
C3 C4 H4 . . 119.900000 ?
C6 C5 C4 . . 119.92(15) ?
C6 C5 H5 . . 120.000000 ?
C4 C5 H5 . . 120.000000 ?
C1 C6 C5 . . 119.26(14) ?
C1 C6 C10 . . 119.21(13) ?
C5 C6 C10 . . 121.42(14) ?
N1 C7 C2 . . 110.68(12) ?
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 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 C6 . . 111.23(12) ?
N2 C10 H10A . . 109.400000 ?
C6 C10 H10A . . 109.400000 ?
N2 C10 H10B . . 109.400000 ?
C6 C10 H10B . . 109.400000 ?
H10A C10 H10B . . 108.000000 ?
N2 C11 H11A . . 109.500000 ?
N2 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
N2 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
N2 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
N2 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C14 C13 C18 . . 120.03(15) ?
C14 C13 S1 . . 118.45(13) ?
C18 C13 S1 . . 121.42(13) ?
C15 C14 C13 . . 119.07(16) ?
C15 C14 C19 . . 118.99(16) ?
C13 C14 C19 . . 121.90(15) ?
C14 C15 C16 . . 121.56(18) ?
C14 C15 H15 . . 119.200000 ?
C16 C15 H15 . . 119.200000 ?
C17 C16 C15 . . 118.57(18) ?
C17 C16 H16 . . 120.700000 ?
C15 C16 H16 . . 120.700000 ?
C16 C17 C18 . . 121.84(18) ?
C16 C17 H17 . . 119.100000 ?
C18 C17 H17 . . 119.100000 ?
C17 C18 C13 . . 118.85(16) ?
C17 C18 C20 . . 119.30(16) ?
C13 C18 C20 . . 121.80(15) ?
C14 C19 H19A . . 109.500000 ?
C14 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C14 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C18 C20 H20A . . 109.500000 ?
C18 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C18 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
C22 C21 C26 . . 119.42(14) ?
C22 C21 S2 . . 122.07(12) ?
C26 C21 S2 . . 118.44(12) ?
C23 C22 C21 . . 119.40(15) ?
C23 C22 C27 . . 118.02(15) ?
C21 C22 C27 . . 122.53(14) ?
C24 C23 C22 . . 121.34(16) ?
C24 C23 H23 . . 119.300000 ?
C22 C23 H23 . . 119.300000 ?
C25 C24 C23 . . 118.96(16) ?
C25 C24 H24 . . 120.500000 ?
C23 C24 H24 . . 120.500000 ?
C24 C25 C26 . . 121.40(16) ?
C24 C25 H25 . . 119.300000 ?
C26 C25 H25 . . 119.300000 ?
C25 C26 C21 . . 119.45(15) ?
C25 C26 C28 . . 118.51(15) ?
C21 C26 C28 . . 122.02(15) ?
C22 C27 H27A . . 109.500000 ?
C22 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
C22 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C26 C28 H28A . . 109.500000 ?
C26 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C26 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C34 C29 C30 . . 122.06(15) ?
C34 C29 Bi2 . . 118.38(12) ?
C30 C29 Bi2 . . 119.49(12) ?
C29 C30 C31 . . 118.66(18) ?
C29 C30 C35 . . 118.78(15) ?
C31 C30 C35 . . 122.53(17) ?
C32 C31 C30 . . 120.13(18) ?
C32 C31 H31 . . 119.900000 ?
C30 C31 H31 . . 119.900000 ?
C31 C32 C33 . . 120.06(17) ?
C31 C32 H32 . . 120.000000 ?
C33 C32 H32 . . 120.000000 ?
C32 C33 C34 . . 120.12(19) ?
C32 C33 H33 . . 119.900000 ?
C34 C33 H33 . . 119.900000 ?
C29 C34 C33 . . 118.93(17) ?
C29 C34 C38 . . 119.21(15) ?
C33 C34 C38 . . 121.59(17) ?
N3 C35 C30 . . 110.32(14) ?
N3 C35 H35A . . 109.600000 ?
C30 C35 H35A . . 109.600000 ?
N3 C35 H35B . . 109.600000 ?
C30 C35 H35B . . 109.600000 ?
H35A C35 H35B . . 108.100000 ?
N3 C36 H36A . . 109.500000 ?
N3 C36 H36B . . 109.500000 ?
H36A C36 H36B . . 109.500000 ?
N3 C36 H36C . . 109.500000 ?
H36A C36 H36C . . 109.500000 ?
H36B C36 H36C . . 109.500000 ?
N3 C37 H37A . . 109.500000 ?
N3 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
N3 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
N4 C38 C34 . . 111.10(14) ?
N4 C38 H38A . . 109.400000 ?
C34 C38 H38A . . 109.400000 ?
N4 C38 H38B . . 109.400000 ?
C34 C38 H38B . . 109.400000 ?
H38A C38 H38B . . 108.000000 ?
N4 C39 H39A . . 109.500000 ?
N4 C39 H39B . . 109.500000 ?
H39A C39 H39B . . 109.500000 ?
N4 C39 H39C . . 109.500000 ?
H39A C39 H39C . . 109.500000 ?
H39B C39 H39C . . 109.500000 ?
N4 C40 H40A . . 109.500000 ?
N4 C40 H40B . . 109.500000 ?
H40A C40 H40B . . 109.500000 ?
N4 C40 H40C . . 109.500000 ?
H40A C40 H40C . . 109.500000 ?
H40B C40 H40C . . 109.500000 ?
C46 C41 C42 . . 119.57(14) ?
C46 C41 S3 . . 121.62(12) ?
C42 C41 S3 . . 118.76(12) ?
C43 C42 C41 . . 119.57(15) ?
C43 C42 C47 . . 117.81(15) ?
C41 C42 C47 . . 122.61(15) ?
C44 C43 C42 . . 121.10(16) ?
C44 C43 H43 . . 119.500000 ?
C42 C43 H43 . . 119.500000 ?
C45 C44 C43 . . 119.09(16) ?
C45 C44 H44 . . 120.500000 ?
C43 C44 H44 . . 120.500000 ?
C44 C45 C46 . . 121.57(16) ?
C44 C45 H45 . . 119.200000 ?
C46 C45 H45 . . 119.200000 ?
C45 C46 C41 . . 119.05(15) ?
C45 C46 C48 . . 118.68(15) ?
C41 C46 C48 . . 122.26(15) ?
C42 C47 H47A . . 109.500000 ?
C42 C47 H47B . . 109.500000 ?
H47A C47 H47B . . 109.500000 ?
C42 C47 H47C . . 109.500000 ?
H47A C47 H47C . . 109.500000 ?
H47B C47 H47C . . 109.500000 ?
C46 C48 H48A . . 109.500000 ?
C46 C48 H48B . . 109.500000 ?
H48A C48 H48B . . 109.500000 ?
C46 C48 H48C . . 109.500000 ?
H48A C48 H48C . . 109.500000 ?
H48B C48 H48C . . 109.500000 ?
C50 C49 C54 . . 119.15(15) ?
C50 C49 S4 . . 121.67(12) ?
C54 C49 S4 . . 118.88(13) ?
C51 C50 C49 . . 119.99(15) ?
C51 C50 C55 . . 117.93(15) ?
C49 C50 C55 . . 121.97(15) ?
C50 C51 C52 . . 121.19(16) ?
C50 C51 H51 . . 119.400000 ?
C52 C51 H51 . . 119.400000 ?
C53 C52 C51 . . 118.88(16) ?
C53 C52 H52 . . 120.600000 ?
C51 C52 H52 . . 120.600000 ?
C52 C53 C54 . . 121.40(16) ?
C52 C53 H53 . . 119.300000 ?
C54 C53 H53 . . 119.300000 ?
C53 C54 C49 . . 119.36(16) ?
C53 C54 C56 . . 118.59(16) ?
C49 C54 C56 . . 121.92(15) ?
C50 C55 H55A . . 109.500000 ?
C50 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
C50 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
C54 C56 H56A . . 109.500000 ?
C54 C56 H56B . . 109.500000 ?
H56A C56 H56B . . 109.500000 ?
C54 C56 H56C . . 109.500000 ?
H56A C56 H56C . . 109.500000 ?
H56B C56 H56C . . 109.500000 ?
N5 C57 C58 . . 178.0(2) ?
C57 C58 H58A . . 109.500000 ?
C57 C58 H58B . . 109.500000 ?
H58A C58 H58B . . 109.500000 ?
C57 C58 H58C . . 109.500000 ?
H58A C58 H58C . . 109.500000 ?
H58B C58 H58C . . 109.500000 ?
N6 C59 C60 . . 179.1(3) ?
C59 C60 H60A . . 109.500000 ?
C59 C60 H60B . . 109.500000 ?
H60A C60 H60B . . 109.500000 ?
C59 C60 H60C . . 109.500000 ?
H60A C60 H60C . . 109.500000 ?
H60B C60 H60C . . 109.500000 ?

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 . . . . 0.6(2) ?
Bi1 C1 C2 C3 . . . . -174.74(11) ?
C6 C1 C2 C7 . . . . -175.71(14) ?
Bi1 C1 C2 C7 . . . . 8.91(18) ?
C1 C2 C3 C4 . . . . -0.9(2) ?
C7 C2 C3 C4 . . . . 175.28(15) ?
C2 C3 C4 C5 . . . . 0.4(2) ?
C3 C4 C5 C6 . . . . 0.3(3) ?
C2 C1 C6 C5 . . . . 0.1(2) ?
Bi1 C1 C6 C5 . . . . 175.48(12) ?
C2 C1 C6 C10 . . . . -176.26(14) ?
Bi1 C1 C6 C10 . . . . -0.90(19) ?
C4 C5 C6 C1 . . . . -0.6(2) ?
C4 C5 C6 C10 . . . . 175.69(15) ?
C9 N1 C7 C2 . . . . -76.90(15) ?
C8 N1 C7 C2 . . . . 160.77(13) ?
Bi1 N1 C7 C2 . . . . 40.43(13) ?
C1 C2 C7 N1 . . . . -36.67(19) ?
C3 C2 C7 N1 . . . . 147.11(14) ?
C12 N2 C10 C6 . . . . -78.57(16) ?
C11 N2 C10 C6 . . . . 160.92(13) ?
Bi1 N2 C10 C6 . . . . 40.48(14) ?
C1 C6 C10 N2 . . . . -31.4(2) ?
C5 C6 C10 N2 . . . . 152.31(15) ?
Bi1 S1 C13 C14 . . . . 122.75(12) ?
Bi1 S1 C13 C18 . . . . -60.70(14) ?
C18 C13 C14 C15 . . . . 2.6(2) ?
S1 C13 C14 C15 . . . . 179.17(13) ?
C18 C13 C14 C19 . . . . -174.90(15) ?
S1 C13 C14 C19 . . . . 1.7(2) ?
C13 C14 C15 C16 . . . . -0.1(3) ?
C19 C14 C15 C16 . . . . 177.47(17) ?
C14 C15 C16 C17 . . . . -1.6(3) ?
C15 C16 C17 C18 . . . . 0.8(3) ?
C16 C17 C18 C13 . . . . 1.7(3) ?
C16 C17 C18 C20 . . . . -175.68(17) ?
C14 C13 C18 C17 . . . . -3.3(2) ?
S1 C13 C18 C17 . . . . -179.84(13) ?
C14 C13 C18 C20 . . . . 173.93(15) ?
S1 C13 C18 C20 . . . . -2.6(2) ?
Bi1 S2 C21 C22 . . . . 56.92(13) ?
Bi1 S2 C21 C26 . . . . -126.40(12) ?
C26 C21 C22 C23 . . . . 2.4(2) ?
S2 C21 C22 C23 . . . . 179.06(12) ?
C26 C21 C22 C27 . . . . -174.76(15) ?
S2 C21 C22 C27 . . . . 1.9(2) ?
C21 C22 C23 C24 . . . . -1.4(3) ?
C27 C22 C23 C24 . . . . 175.84(16) ?
C22 C23 C24 C25 . . . . -0.5(3) ?
C23 C24 C25 C26 . . . . 1.4(3) ?
C24 C25 C26 C21 . . . . -0.5(3) ?
C24 C25 C26 C28 . . . . -178.69(16) ?
C22 C21 C26 C25 . . . . -1.5(2) ?
S2 C21 C26 C25 . . . . -178.25(12) ?
C22 C21 C26 C28 . . . . 176.68(15) ?
S2 C21 C26 C28 . . . . -0.1(2) ?
C34 C29 C30 C31 . . . . 1.1(3) ?
Bi2 C29 C30 C31 . . . . -175.81(12) ?
C34 C29 C30 C35 . . . . -176.94(16) ?
Bi2 C29 C30 C35 . . . . 6.1(2) ?
C29 C30 C31 C32 . . . . -1.8(3) ?
C35 C30 C31 C32 . . . . 176.22(17) ?
C30 C31 C32 C33 . . . . 0.7(3) ?
C31 C32 C33 C34 . . . . 1.0(3) ?
C30 C29 C34 C33 . . . . 0.5(3) ?
Bi2 C29 C34 C33 . . . . 177.53(13) ?
C30 C29 C34 C38 . . . . -173.49(15) ?
Bi2 C29 C34 C38 . . . . 3.5(2) ?
C32 C33 C34 C29 . . . . -1.6(3) ?
C32 C33 C34 C38 . . . . 172.28(16) ?
C37 N3 C35 C30 . . . . 164.66(15) ?
C36 N3 C35 C30 . . . . -76.00(17) ?
Bi2 N3 C35 C30 . . . . 42.35(15) ?
C29 C30 C35 N3 . . . . -37.1(2) ?
C31 C30 C35 N3 . . . . 144.89(16) ?
C39 N4 C38 C34 . . . . -79.65(17) ?
C40 N4 C38 C34 . . . . 158.73(14) ?
Bi2 N4 C38 C34 . . . . 39.78(15) ?
C29 C34 C38 N4 . . . . -33.0(2) ?
C33 C34 C38 N4 . . . . 153.10(16) ?
Bi2 S3 C41 C46 . . . . 60.50(14) ?
Bi2 S3 C41 C42 . . . . -122.20(12) ?
C46 C41 C42 C43 . . . . -1.6(2) ?
S3 C41 C42 C43 . . . . -178.97(13) ?
C46 C41 C42 C47 . . . . 177.17(15) ?
S3 C41 C42 C47 . . . . -0.2(2) ?
C41 C42 C43 C44 . . . . -0.3(3) ?
C47 C42 C43 C44 . . . . -179.09(17) ?
C42 C43 C44 C45 . . . . 1.0(3) ?
C43 C44 C45 C46 . . . . 0.2(3) ?
C44 C45 C46 C41 . . . . -2.1(3) ?
C44 C45 C46 C48 . . . . 176.98(16) ?
C42 C41 C46 C45 . . . . 2.7(2) ?
S3 C41 C46 C45 . . . . -179.98(12) ?
C42 C41 C46 C48 . . . . -176.28(15) ?
S3 C41 C46 C48 . . . . 1.0(2) ?
Bi2 S4 C49 C50 . . . . -60.53(14) ?
Bi2 S4 C49 C54 . . . . 125.80(12) ?
C54 C49 C50 C51 . . . . -1.8(2) ?
S4 C49 C50 C51 . . . . -175.49(13) ?
C54 C49 C50 C55 . . . . 174.25(15) ?
S4 C49 C50 C55 . . . . 0.6(2) ?
C49 C50 C51 C52 . . . . 1.9(3) ?
C55 C50 C51 C52 . . . . -174.39(16) ?
C50 C51 C52 C53 . . . . -0.7(3) ?
C51 C52 C53 C54 . . . . -0.4(3) ?
C52 C53 C54 C49 . . . . 0.4(3) ?
C52 C53 C54 C56 . . . . 176.31(17) ?
C50 C49 C54 C53 . . . . 0.7(2) ?
S4 C49 C54 C53 . . . . 174.56(13) ?
C50 C49 C54 C56 . . . . -175.06(16) ?
S4 C49 C54 C56 . . . . -1.2(2) ?

####################################################################### 
# 
# 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_0128alb
_database_code_depnum_ccdc_archive 'CCDC 2152798'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H41 N2 O2 S2 Sb, C4 H8 O'
_chemical_formula_sum            'C36 H49 N2 O3 S2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         743.64

_chemical_melting_point          ?

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

_cell_length_a                   8.7258(2)
_cell_length_b                   12.5825(3)
_cell_length_c                   16.0673(4)
_cell_angle_alpha                83.6510(10)
_cell_angle_beta                 85.3440(10)
_cell_angle_gamma                88.7400(10)
_cell_volume                     1747.31(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.8354
_cell_measurement_theta_max      28.2696
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.043
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772

_exptl_absorpt_coefficient_mu    0.946
_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_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            53453
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             8687
_reflns_number_gt                8089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0379
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.060
_refine_ls_number_reflns         8687
_refine_ls_number_parameters     456
_refine_ls_number_restraints     327
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+0.7445P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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
Sb Sb1 0.76122(2) 0.24260(2) 0.73717(2) 0.01276(3) Uani d . . . 1.000000 . .
S S1 0.67740(4) 0.42114(2) 0.67226(2) 0.01764(6) Uani d . . . 1.000000 . .
S S2 0.52033(3) 0.15661(2) 0.71439(2) 0.01636(6) Uani d . . . 1.000000 . .
O O1 0.77850(11) -0.12663(7) 0.89770(6) 0.02202(19) Uani d . . . 1.000000 . .
O O3 0.78715(16) 0.17124(11) 1.04021(9) 0.0535(4) Uani d . . . 1.000000 . .
N N1 0.91474(12) 0.04734(8) 0.78770(6) 0.0158(2) Uani d . . . 1.000000 . .
C C1 0.89153(14) 0.18763(9) 0.62855(7) 0.0146(2) Uani d . . . 1.000000 . .
C C2 1.02313(14) 0.12698(10) 0.64952(8) 0.0159(2) Uani d . . . 1.000000 . .
C C3 1.12716(15) 0.09449(11) 0.58677(8) 0.0205(3) Uani d . . . 1.000000 . .
H H3 1.215881 0.053825 0.601486 0.025000 Uiso calc U . R 1.000000 . .
C C4 1.10204(15) 0.12121(11) 0.50253(8) 0.0222(3) Uani d . . . 1.000000 . .
H H4 1.174436 0.100708 0.459615 0.027000 Uiso calc U . R 1.000000 . .
C C5 0.96970(15) 0.17827(10) 0.48202(8) 0.0197(3) Uani d . . . 1.000000 . .
H H5 0.950870 0.194492 0.424558 0.024000 Uiso calc U . R 1.000000 . .
C C6 0.86344(14) 0.21246(10) 0.54380(7) 0.0158(2) Uani d . . . 1.000000 . .
C C7 1.05186(14) 0.09446(10) 0.74007(8) 0.0178(2) Uani d . . . 1.000000 . .
H H7A 1.137867 0.041868 0.742823 0.021000 Uiso calc U . R 1.000000 . .
H H7B 1.082190 0.157937 0.765866 0.021000 Uiso calc U . R 1.000000 . .
C C8 0.94612(15) 0.02715(10) 0.87694(8) 0.0190(2) Uani d . . . 1.000000 . .
H H8A 0.964192 0.095961 0.898791 0.023000 Uiso calc U . R 1.000000 . .
H H8B 1.040471 -0.017460 0.882062 0.023000 Uiso calc U . R 1.000000 . .
C C9 0.81366(16) -0.02894(11) 0.92873(8) 0.0213(3) Uani d . . . 1.000000 . .
H H9A 0.840003 -0.044024 0.987696 0.026000 Uiso calc U . R 1.000000 . .
H H9B 0.721842 0.018688 0.927966 0.026000 Uiso calc U . R 1.000000 . .
C C10 0.74157(15) -0.10540(10) 0.81255(8) 0.0199(3) Uani d . . . 1.000000 . .
H H10A 0.650427 -0.057256 0.809648 0.024000 Uiso calc U . R 1.000000 . .
H H10B 0.715477 -0.173158 0.791351 0.024000 Uiso calc U . R 1.000000 . .
C C11 0.87492(15) -0.05398(10) 0.75765(8) 0.0177(2) Uani d . . . 1.000000 . .
H H11A 0.965093 -0.103118 0.758722 0.021000 Uiso calc U . R 1.000000 . .
H H11B 0.846773 -0.040367 0.698916 0.021000 Uiso calc U . R 1.000000 . .
C C17 0.77404(14) 0.50409(9) 0.73342(8) 0.0156(2) Uani d . . . 1.000000 . .
C C18 0.89915(15) 0.56374(10) 0.69357(8) 0.0201(3) Uani d . . . 1.000000 . .
C C19 0.96921(16) 0.63493(11) 0.73881(10) 0.0253(3) Uani d . . . 1.000000 . .
H H19 1.054170 0.675433 0.712869 0.030000 Uiso calc U . R 1.000000 . .
C C20 0.91687(17) 0.64763(11) 0.82117(10) 0.0277(3) Uani d . . . 1.000000 . .
H H20 0.965500 0.696668 0.851117 0.033000 Uiso calc U . R 1.000000 . .
C C21 0.79279(16) 0.58812(11) 0.85959(9) 0.0243(3) Uani d . . . 1.000000 . .
H H21 0.757830 0.596663 0.916038 0.029000 Uiso calc U . R 1.000000 . .
C C22 0.71881(15) 0.51614(10) 0.81665(8) 0.0186(2) Uani d . . . 1.000000 . .
C C23 0.95698(17) 0.55331(12) 0.60434(9) 0.0292(3) Uani d . . . 1.000000 . .
H H23A 1.054352 0.591244 0.591278 0.044000 Uiso calc U . R 1.000000 . .
H H23B 0.881106 0.584343 0.566581 0.044000 Uiso calc U . R 1.000000 . .
H H23C 0.973295 0.477538 0.596852 0.044000 Uiso calc U . R 1.000000 . .
C C24 0.57966(16) 0.45764(11) 0.85819(9) 0.0252(3) Uani d . . . 1.000000 . .
H H24A 0.551088 0.483956 0.912579 0.038000 Uiso calc U . R 1.000000 . .
H H24B 0.603181 0.380884 0.866774 0.038000 Uiso calc U . R 1.000000 . .
H H24C 0.494004 0.469965 0.822294 0.038000 Uiso calc U . R 1.000000 . .
C C25 0.38245(14) 0.23881(10) 0.76661(8) 0.0165(2) Uani d . . . 1.000000 . .
C C26 0.35675(14) 0.22284(10) 0.85487(8) 0.0193(3) Uani d . . . 1.000000 . .
C C27 0.24403(16) 0.28427(11) 0.89437(9) 0.0256(3) Uani d . . . 1.000000 . .
H H27 0.225436 0.273981 0.953774 0.031000 Uiso calc U . R 1.000000 . .
C C28 0.15836(17) 0.36048(12) 0.84797(10) 0.0318(3) Uani d . . . 1.000000 . .
H H28 0.082568 0.402566 0.875505 0.038000 Uiso calc U . R 1.000000 . .
C C29 0.18454(16) 0.37455(12) 0.76097(10) 0.0290(3) Uani d . . . 1.000000 . .
H H29 0.125410 0.426481 0.729559 0.035000 Uiso calc U . R 1.000000 . .
C C30 0.29550(15) 0.31436(11) 0.71855(9) 0.0217(3) Uani d . . . 1.000000 . .
C C31 0.44856(16) 0.14259(11) 0.90683(8) 0.0244(3) Uani d . . . 1.000000 . .
H H31A 0.407663 0.138540 0.965718 0.037000 Uiso calc U . R 1.000000 . .
H H31B 0.556301 0.164437 0.902164 0.037000 Uiso calc U . R 1.000000 . .
H H31C 0.441765 0.072297 0.886605 0.037000 Uiso calc U . R 1.000000 . .
C C32 0.31494(16) 0.33261(12) 0.62422(9) 0.0270(3) Uani d . . . 1.000000 . .
H H32A 0.222835 0.368498 0.603015 0.041000 Uiso calc U . R 1.000000 . .
H H32B 0.329913 0.263725 0.601393 0.041000 Uiso calc U . R 1.000000 . .
H H32C 0.404743 0.377503 0.606786 0.041000 Uiso calc U . R 1.000000 . .
C C33 0.83388(18) 0.27701(17) 1.01179(10) 0.0421(4) Uani d . . . 1.000000 . .
H H33A 0.820395 0.293321 0.951100 0.051000 Uiso calc U . R 1.000000 . .
H H33B 0.943586 0.285882 1.020751 0.051000 Uiso calc U . R 1.000000 . .
C C34 0.73311(18) 0.35144(14) 1.06242(10) 0.0337(3) Uani d . . . 1.000000 . .
H H34A 0.780155 0.365401 1.114115 0.040000 Uiso calc U . R 1.000000 . .
H H34B 0.712837 0.420263 1.028684 0.040000 Uiso calc U . R 1.000000 . .
C C35 0.58768(16) 0.28623(12) 1.08263(9) 0.0259(3) Uani d . . . 1.000000 . .
H H35A 0.529023 0.306132 1.134098 0.031000 Uiso calc U . R 1.000000 . .
H H35B 0.520632 0.294863 1.035430 0.031000 Uiso calc U . R 1.000000 . .
C C36 0.6526(2) 0.17386(13) 1.09558(10) 0.0375(4) Uani d . . . 1.000000 . .
H H36A 0.677776 0.156098 1.154524 0.045000 Uiso calc U . R 1.000000 . .
H H36B 0.577104 0.121633 1.082625 0.045000 Uiso calc U . R 1.000000 . .
O O2A 0.4242(10) 0.1750(7) 0.3428(5) 0.0363(14) Uani d U P D 0.400(15) A 1
N N2A 0.6587(13) 0.2378(8) 0.4385(9) 0.0152(8) Uani d U P D 0.400(15) A 1
C C12A 0.718(4) 0.271(3) 0.5142(15) 0.0151(10) Uani d U P D 0.400(15) A 1
H H12A 0.635876 0.261420 0.560510 0.018000 Uiso calc U P R 0.400(15) A 1
H H12B 0.740036 0.348522 0.503843 0.018000 Uiso calc U P R 0.400(15) A 1
C C13A 0.5884(14) 0.1349(8) 0.4585(6) 0.0160(13) Uani d U P D 0.400(15) A 1
H H13A 0.500982 0.139370 0.501327 0.019000 Uiso calc U P R 0.400(15) A 1
H H13B 0.664112 0.082121 0.481523 0.019000 Uiso calc U P R 0.400(15) A 1
C C14A 0.5323(10) 0.1004(7) 0.3786(5) 0.0309(15) Uani d U P D 0.400(15) A 1
H H14A 0.621268 0.093267 0.337186 0.037000 Uiso calc U P R 0.400(15) A 1
H H14B 0.483713 0.029460 0.391471 0.037000 Uiso calc U P R 0.400(15) A 1
C C15A 0.4922(13) 0.2756(8) 0.3243(4) 0.0344(17) Uani d U P D 0.400(15) A 1
H H15A 0.416431 0.327354 0.299962 0.041000 Uiso calc U P R 0.400(15) A 1
H H15B 0.580246 0.270926 0.281931 0.041000 Uiso calc U P R 0.400(15) A 1
C C16A 0.5475(14) 0.3156(8) 0.4020(7) 0.0265(18) Uani d U P D 0.400(15) A 1
H H16A 0.596899 0.385923 0.387017 0.032000 Uiso calc U P R 0.400(15) A 1
H H16B 0.459245 0.324371 0.443529 0.032000 Uiso calc U P R 0.400(15) A 1
O O2B 0.4716(7) 0.2073(5) 0.3192(4) 0.0371(11) Uani d U P D 0.600(15) A 2
N N2B 0.6854(9) 0.2547(6) 0.4356(6) 0.0152(8) Uani d U P D 0.600(15) A 2
C C12B 0.728(3) 0.2798(18) 0.5173(10) 0.0151(10) Uani d U P D 0.600(15) A 2
H H12C 0.640202 0.266406 0.559772 0.018000 Uiso calc U P R 0.600(15) A 2
H H12D 0.754593 0.356387 0.513751 0.018000 Uiso calc U P R 0.600(15) A 2
C C13B 0.6081(11) 0.1514(7) 0.4413(4) 0.0247(13) Uani d U P D 0.600(15) A 2
H H13C 0.512652 0.153516 0.478968 0.030000 Uiso calc U P R 0.600(15) A 2
H H13D 0.675911 0.094408 0.466077 0.030000 Uiso calc U P R 0.600(15) A 2
C C14B 0.5687(8) 0.1255(5) 0.3561(4) 0.0355(12) Uani d U P D 0.600(15) A 2
H H14C 0.664227 0.119347 0.319207 0.043000 Uiso calc U P R 0.600(15) A 2
H H14D 0.515586 0.055985 0.362050 0.043000 Uiso calc U P R 0.600(15) A 2
C C15B 0.5430(7) 0.3081(5) 0.3140(3) 0.0299(10) Uani d U P D 0.600(15) A 2
H H15C 0.473396 0.363871 0.289045 0.036000 Uiso calc U P R 0.600(15) A 2
H H15D 0.638478 0.307373 0.276341 0.036000 Uiso calc U P R 0.600(15) A 2
C C16B 0.5819(8) 0.3365(5) 0.3994(4) 0.0206(10) Uani d U P D 0.600(15) A 2
H H16C 0.631760 0.407139 0.393058 0.025000 Uiso calc U P R 0.600(15) A 2
H H16D 0.486633 0.340436 0.436921 0.025000 Uiso calc U P R 0.600(15) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C1 . 2.1742(12) ?
Sb1 S2 . 2.4567(3) ?
Sb1 S1 . 2.4906(3) ?
S1 C17 . 1.7794(12) ?
S2 C25 . 1.7872(12) ?
O1 C9 . 1.4249(16) ?
O1 C10 . 1.4263(15) ?
O3 C33 . 1.416(2) ?
O3 C36 . 1.417(2) ?
N1 C7 . 1.4666(16) ?
N1 C11 . 1.4705(16) ?
N1 C8 . 1.4749(15) ?
C1 C6 . 1.4031(16) ?
C1 C2 . 1.4078(17) ?
C2 C3 . 1.3906(17) ?
C2 C7 . 1.5067(17) ?
C3 C4 . 1.3920(19) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.3895(19) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.3992(17) ?
C5 H5 . 0.950000 ?
C6 C12B . 1.50(2) ?
C6 C12A . 1.54(4) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.5088(18) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C10 C11 . 1.5135(18) ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.990000 ?
C11 H11B . 0.990000 ?
C17 C22 . 1.4074(17) ?
C17 C18 . 1.4076(18) ?
C18 C19 . 1.3945(19) ?
C18 C23 . 1.4995(19) ?
C19 C20 . 1.390(2) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.392(2) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.3961(18) ?
C21 H21 . 0.950000 ?
C22 C24 . 1.5035(18) ?
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 . 1.4059(18) ?
C25 C26 . 1.4104(18) ?
C26 C27 . 1.3934(18) ?
C26 C31 . 1.4983(19) ?
C27 C28 . 1.391(2) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.390(2) ?
C28 H28 . 0.950000 ?
C29 C30 . 1.3966(19) ?
C29 H29 . 0.950000 ?
C30 C32 . 1.5038(19) ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C33 C34 . 1.526(2) ?
C33 H33A . 0.990000 ?
C33 H33B . 0.990000 ?
C34 C35 . 1.519(2) ?
C34 H34A . 0.990000 ?
C34 H34B . 0.990000 ?
C35 C36 . 1.511(2) ?
C35 H35A . 0.990000 ?
C35 H35B . 0.990000 ?
C36 H36A . 0.990000 ?
C36 H36B . 0.990000 ?
O2A C15A . 1.402(7) ?
O2A C14A . 1.425(8) ?
N2A C13A . 1.437(8) ?
N2A C12A . 1.466(11) ?
N2A C16A . 1.471(10) ?
C12A H12A . 0.990000 ?
C12A H12B . 0.990000 ?
C13A C14A . 1.521(9) ?
C13A H13A . 0.990000 ?
C13A H13B . 0.990000 ?
C14A H14A . 0.990000 ?
C14A H14B . 0.990000 ?
C15A C16A . 1.513(9) ?
C15A H15A . 0.990000 ?
C15A H15B . 0.990000 ?
C16A H16A . 0.990000 ?
C16A H16B . 0.990000 ?
O2B C15B . 1.416(4) ?
O2B C14B . 1.427(5) ?
N2B C16B . 1.459(7) ?
N2B C12B . 1.463(8) ?
N2B C13B . 1.467(6) ?
C12B H12C . 0.990000 ?
C12B H12D . 0.990000 ?
C13B C14B . 1.510(6) ?
C13B H13C . 0.990000 ?
C13B H13D . 0.990000 ?
C14B H14C . 0.990000 ?
C14B H14D . 0.990000 ?
C15B C16B . 1.521(6) ?
C15B H15C . 0.990000 ?
C15B H15D . 0.990000 ?
C16B H16C . 0.990000 ?
C16B H16D . 0.990000 ?

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 Sb1 S2 . . 95.34(3) ?
C1 Sb1 S1 . . 98.97(3) ?
S2 Sb1 S1 . . 93.416(11) ?
C17 S1 Sb1 . . 99.37(4) ?
C25 S2 Sb1 . . 100.95(4) ?
C9 O1 C10 . . 109.49(9) ?
C33 O3 C36 . . 109.60(12) ?
C7 N1 C11 . . 111.46(10) ?
C7 N1 C8 . . 108.48(9) ?
C11 N1 C8 . . 109.08(10) ?
C6 C1 C2 . . 119.53(11) ?
C6 C1 Sb1 . . 127.24(9) ?
C2 C1 Sb1 . . 113.06(8) ?
C3 C2 C1 . . 120.38(11) ?
C3 C2 C7 . . 119.00(11) ?
C1 C2 C7 . . 120.61(11) ?
C4 C3 C2 . . 120.37(12) ?
C4 C3 H3 . . 119.800000 ?
C2 C3 H3 . . 119.800000 ?
C5 C4 C3 . . 119.13(12) ?
C5 C4 H4 . . 120.400000 ?
C3 C4 H4 . . 120.400000 ?
C4 C5 C6 . . 121.71(12) ?
C4 C5 H5 . . 119.100000 ?
C6 C5 H5 . . 119.100000 ?
C5 C6 C1 . . 118.82(11) ?
C5 C6 C12B . . 119.0(7) ?
C1 C6 C12B . . 122.1(7) ?
C5 C6 C12A . . 117.3(10) ?
C1 C6 C12A . . 123.8(10) ?
N1 C7 C2 . . 111.45(10) ?
N1 C7 H7A . . 109.300000 ?
C2 C7 H7A . . 109.300000 ?
N1 C7 H7B . . 109.300000 ?
C2 C7 H7B . . 109.300000 ?
H7A C7 H7B . . 108.000000 ?
N1 C8 C9 . . 111.26(10) ?
N1 C8 H8A . . 109.400000 ?
C9 C8 H8A . . 109.400000 ?
N1 C8 H8B . . 109.400000 ?
C9 C8 H8B . . 109.400000 ?
H8A C8 H8B . . 108.000000 ?
O1 C9 C8 . . 111.70(10) ?
O1 C9 H9A . . 109.300000 ?
C8 C9 H9A . . 109.300000 ?
O1 C9 H9B . . 109.300000 ?
C8 C9 H9B . . 109.300000 ?
H9A C9 H9B . . 107.900000 ?
O1 C10 C11 . . 111.09(10) ?
O1 C10 H10A . . 109.400000 ?
C11 C10 H10A . . 109.400000 ?
O1 C10 H10B . . 109.400000 ?
C11 C10 H10B . . 109.400000 ?
H10A C10 H10B . . 108.000000 ?
N1 C11 C10 . . 110.28(10) ?
N1 C11 H11A . . 109.600000 ?
C10 C11 H11A . . 109.600000 ?
N1 C11 H11B . . 109.600000 ?
C10 C11 H11B . . 109.600000 ?
H11A C11 H11B . . 108.100000 ?
C22 C17 C18 . . 121.30(11) ?
C22 C17 S1 . . 120.78(9) ?
C18 C17 S1 . . 117.71(9) ?
C19 C18 C17 . . 118.46(12) ?
C19 C18 C23 . . 119.72(12) ?
C17 C18 C23 . . 121.81(12) ?
C20 C19 C18 . . 121.13(13) ?
C20 C19 H19 . . 119.400000 ?
C18 C19 H19 . . 119.400000 ?
C19 C20 C21 . . 119.66(13) ?
C19 C20 H20 . . 120.200000 ?
C21 C20 H20 . . 120.200000 ?
C20 C21 C22 . . 121.20(13) ?
C20 C21 H21 . . 119.400000 ?
C22 C21 H21 . . 119.400000 ?
C21 C22 C17 . . 118.24(12) ?
C21 C22 C24 . . 119.92(12) ?
C17 C22 C24 . . 121.78(11) ?
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 . . 121.10(11) ?
C30 C25 S2 . . 119.29(10) ?
C26 C25 S2 . . 119.51(9) ?
C27 C26 C25 . . 118.85(12) ?
C27 C26 C31 . . 119.50(12) ?
C25 C26 C31 . . 121.65(11) ?
C28 C27 C26 . . 120.87(14) ?
C28 C27 H27 . . 119.600000 ?
C26 C27 H27 . . 119.600000 ?
C29 C28 C27 . . 119.47(13) ?
C29 C28 H28 . . 120.300000 ?
C27 C28 H28 . . 120.300000 ?
C28 C29 C30 . . 121.73(14) ?
C28 C29 H29 . . 119.100000 ?
C30 C29 H29 . . 119.100000 ?
C29 C30 C25 . . 117.97(13) ?
C29 C30 C32 . . 118.64(13) ?
C25 C30 C32 . . 123.39(12) ?
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 ?
O3 C33 C34 . . 106.97(13) ?
O3 C33 H33A . . 110.300000 ?
C34 C33 H33A . . 110.300000 ?
O3 C33 H33B . . 110.300000 ?
C34 C33 H33B . . 110.300000 ?
H33A C33 H33B . . 108.600000 ?
C35 C34 C33 . . 101.30(13) ?
C35 C34 H34A . . 111.500000 ?
C33 C34 H34A . . 111.500000 ?
C35 C34 H34B . . 111.500000 ?
C33 C34 H34B . . 111.500000 ?
H34A C34 H34B . . 109.300000 ?
C36 C35 C34 . . 101.62(13) ?
C36 C35 H35A . . 111.400000 ?
C34 C35 H35A . . 111.400000 ?
C36 C35 H35B . . 111.400000 ?
C34 C35 H35B . . 111.400000 ?
H35A C35 H35B . . 109.300000 ?
O3 C36 C35 . . 106.47(13) ?
O3 C36 H36A . . 110.400000 ?
C35 C36 H36A . . 110.400000 ?
O3 C36 H36B . . 110.400000 ?
C35 C36 H36B . . 110.400000 ?
H36A C36 H36B . . 108.600000 ?
C15A O2A C14A . . 109.6(5) ?
C13A N2A C12A . . 109.2(15) ?
C13A N2A C16A . . 110.0(8) ?
C12A N2A C16A . . 112.3(17) ?
N2A C12A C6 . . 116.(2) ?
N2A C12A H12A . . 108.200000 ?
C6 C12A H12A . . 108.200000 ?
N2A C12A H12B . . 108.200000 ?
C6 C12A H12B . . 108.200000 ?
H12A C12A H12B . . 107.400000 ?
N2A C13A C14A . . 108.4(7) ?
N2A C13A H13A . . 110.000000 ?
C14A C13A H13A . . 110.000000 ?
N2A C13A H13B . . 110.000000 ?
C14A C13A H13B . . 110.000000 ?
H13A C13A H13B . . 108.400000 ?
O2A C14A C13A . . 111.8(7) ?
O2A C14A H14A . . 109.200000 ?
C13A C14A H14A . . 109.200000 ?
O2A C14A H14B . . 109.200000 ?
C13A C14A H14B . . 109.200000 ?
H14A C14A H14B . . 107.900000 ?
O2A C15A C16A . . 111.5(5) ?
O2A C15A H15A . . 109.300000 ?
C16A C15A H15A . . 109.300000 ?
O2A C15A H15B . . 109.300000 ?
C16A C15A H15B . . 109.300000 ?
H15A C15A H15B . . 108.000000 ?
N2A C16A C15A . . 109.1(8) ?
N2A C16A H16A . . 109.900000 ?
C15A C16A H16A . . 109.900000 ?
N2A C16A H16B . . 109.900000 ?
C15A C16A H16B . . 109.900000 ?
H16A C16A H16B . . 108.300000 ?
C15B O2B C14B . . 110.3(3) ?
C16B N2B C12B . . 110.9(11) ?
C16B N2B C13B . . 107.7(5) ?
C12B N2B C13B . . 112.3(9) ?
N2B C12B C6 . . 110.4(14) ?
N2B C12B H12C . . 109.600000 ?
C6 C12B H12C . . 109.600000 ?
N2B C12B H12D . . 109.600000 ?
C6 C12B H12D . . 109.600000 ?
H12C C12B H12D . . 108.100000 ?
N2B C13B C14B . . 111.5(5) ?
N2B C13B H13C . . 109.300000 ?
C14B C13B H13C . . 109.300000 ?
N2B C13B H13D . . 109.300000 ?
C14B C13B H13D . . 109.300000 ?
H13C C13B H13D . . 108.000000 ?
O2B C14B C13B . . 110.1(5) ?
O2B C14B H14C . . 109.600000 ?
C13B C14B H14C . . 109.600000 ?
O2B C14B H14D . . 109.600000 ?
C13B C14B H14D . . 109.600000 ?
H14C C14B H14D . . 108.200000 ?
O2B C15B C16B . . 112.4(4) ?
O2B C15B H15C . . 109.100000 ?
C16B C15B H15C . . 109.100000 ?
O2B C15B H15D . . 109.100000 ?
C16B C15B H15D . . 109.100000 ?
H15C C15B H15D . . 107.900000 ?
N2B C16B C15B . . 109.0(5) ?
N2B C16B H16C . . 109.900000 ?
C15B C16B H16C . . 109.900000 ?
N2B C16B H16D . . 109.900000 ?
C15B C16B H16D . . 109.900000 ?
H16C C16B H16D . . 108.300000 ?

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 . . . . 1.90(18) ?
Sb1 C1 C2 C3 . . . . -173.77(10) ?
C6 C1 C2 C7 . . . . -176.89(11) ?
Sb1 C1 C2 C7 . . . . 7.45(14) ?
C1 C2 C3 C4 . . . . -0.25(19) ?
C7 C2 C3 C4 . . . . 178.56(12) ?
C2 C3 C4 C5 . . . . -1.7(2) ?
C3 C4 C5 C6 . . . . 2.0(2) ?
C4 C5 C6 C1 . . . . -0.40(19) ?
C4 C5 C6 C12B . . . . 176.0(8) ?
C4 C5 C6 C12A . . . . -177.7(13) ?
C2 C1 C6 C5 . . . . -1.57(18) ?
Sb1 C1 C6 C5 . . . . 173.42(9) ?
C2 C1 C6 C12B . . . . -177.9(9) ?
Sb1 C1 C6 C12B . . . . -2.9(9) ?
C2 C1 C6 C12A . . . . 175.5(13) ?
Sb1 C1 C6 C12A . . . . -9.5(13) ?
C11 N1 C7 C2 . . . . 65.28(13) ?
C8 N1 C7 C2 . . . . -174.60(10) ?
C3 C2 C7 N1 . . . . -130.09(12) ?
C1 C2 C7 N1 . . . . 48.72(15) ?
C7 N1 C8 C9 . . . . -175.81(10) ?
C11 N1 C8 C9 . . . . -54.22(13) ?
C10 O1 C9 C8 . . . . -58.53(13) ?
N1 C8 C9 O1 . . . . 56.60(14) ?
C9 O1 C10 C11 . . . . 60.02(13) ?
C7 N1 C11 C10 . . . . 175.19(10) ?
C8 N1 C11 C10 . . . . 55.42(13) ?
O1 C10 C11 N1 . . . . -59.53(13) ?
Sb1 S1 C17 C22 . . . . -75.50(10) ?
Sb1 S1 C17 C18 . . . . 109.69(9) ?
C22 C17 C18 C19 . . . . 0.68(19) ?
S1 C17 C18 C19 . . . . 175.46(10) ?
C22 C17 C18 C23 . . . . -178.70(12) ?
S1 C17 C18 C23 . . . . -3.92(17) ?
C17 C18 C19 C20 . . . . -0.4(2) ?
C23 C18 C19 C20 . . . . 179.02(13) ?
C18 C19 C20 C21 . . . . 0.3(2) ?
C19 C20 C21 C22 . . . . -0.5(2) ?
C20 C21 C22 C17 . . . . 0.74(19) ?
C20 C21 C22 C24 . . . . -176.56(13) ?
C18 C17 C22 C21 . . . . -0.86(18) ?
S1 C17 C22 C21 . . . . -175.48(10) ?
C18 C17 C22 C24 . . . . 176.40(12) ?
S1 C17 C22 C24 . . . . 1.77(17) ?
Sb1 S2 C25 C30 . . . . 103.89(10) ?
Sb1 S2 C25 C26 . . . . -79.55(10) ?
C30 C25 C26 C27 . . . . -0.66(19) ?
S2 C25 C26 C27 . . . . -177.15(10) ?
C30 C25 C26 C31 . . . . 179.99(12) ?
S2 C25 C26 C31 . . . . 3.50(17) ?
C25 C26 C27 C28 . . . . -0.3(2) ?
C31 C26 C27 C28 . . . . 179.10(13) ?
C26 C27 C28 C29 . . . . 0.7(2) ?
C27 C28 C29 C30 . . . . -0.3(2) ?
C28 C29 C30 C25 . . . . -0.6(2) ?
C28 C29 C30 C32 . . . . 178.78(14) ?
C26 C25 C30 C29 . . . . 1.09(19) ?
S2 C25 C30 C29 . . . . 177.59(10) ?
C26 C25 C30 C32 . . . . -178.27(12) ?
S2 C25 C30 C32 . . . . -1.78(18) ?
C36 O3 C33 C34 . . . . 8.06(18) ?
O3 C33 C34 C35 . . . . -28.22(16) ?
C33 C34 C35 C36 . . . . 36.15(15) ?
C33 O3 C36 C35 . . . . 16.00(18) ?
C34 C35 C36 O3 . . . . -33.14(16) ?
C13A N2A C12A C6 . . . . 73.(2) ?
C16A N2A C12A C6 . . . . -164.5(17) ?
C5 C6 C12A N2A . . . . 33.(3) ?
C1 C6 C12A N2A . . . . -144.5(15) ?
C12A N2A C13A C14A . . . . -178.2(17) ?
C16A N2A C13A C14A . . . . 58.0(13) ?
C15A O2A C14A C13A . . . . 59.0(7) ?
N2A C13A C14A O2A . . . . -59.0(10) ?
C14A O2A C15A C16A . . . . -58.5(7) ?
C13A N2A C16A C15A . . . . -58.2(12) ?
C12A N2A C16A C15A . . . . 179.9(16) ?
O2A C15A C16A N2A . . . . 58.4(9) ?
C16B N2B C12B C6 . . . . -165.6(10) ?
C13B N2B C12B C6 . . . . 73.9(15) ?
C5 C6 C12B N2B . . . . 29.3(16) ?
C1 C6 C12B N2B . . . . -154.3(8) ?
C16B N2B C13B C14B . . . . 59.3(9) ?
C12B N2B C13B C14B . . . . -178.4(12) ?
C15B O2B C14B C13B . . . . 56.5(5) ?
N2B C13B C14B O2B . . . . -58.6(7) ?
C14B O2B C15B C16B . . . . -58.0(5) ?
C12B N2B C16B C15B . . . . 178.9(10) ?
C13B N2B C16B C15B . . . . -57.9(7) ?
O2B C15B C16B N2B . . . . 59.3(5) ?


loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
0128alb_0m_a.bodd
;


!ATOM SB1!

!ATOM S1!

!ATOM S2!

!ATOM O1!
!INVARIOMNAME 3-O#3c[#3c1h1h]#3c[#3c1h1h]_0!
BEDE O1 C9 0.578 20.121 30.474 40.554
BEDE O1 C10 0.579 20.121 30.474 40.554
LONE O1 2 21.069 30.362 40.554 0.448 149.54

!ATOM O3!
!INVARIOMNAME 3-O#3c[#3c1h1h]#3c[#3c1h1h]_0!
BEDE O3 C33 0.575 20.121 30.474 40.554
BEDE O3 C36 0.576 20.121 30.474 40.554
LONE O3 2 21.069 30.362 40.554 0.448 149.54

!ATOM N1!
!INVARIOMNAME N1c1c1c_0!
BEDE N1 C7 0.761 20.032 30.023 40.568
BEDE N1 C8 0.765 20.032 30.023 40.568
BEDE N1 C11 0.763 20.032 30.023 40.568
LONE N1 6 21.542 30.373 40.568 0.294

!ATOM C1!

!ATOM C2!
!INVARIOMNAME 6-C#6c[#6c@6c]#6c[#6c@6c]1c_0!
BEDE C2 C1 1.005 20.487 30.227 40.565
BEDE C2 C3 0.991 20.487 30.227 40.565
BEDE C2 C7 1.115 20.520 30.378 40.565

!ATOM C3!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C3 C2 0.787 20.409 30.078 40.405
BEDE C3 C4 0.888 20.590 30.108 40.405
BEDE C3 H3 0.317 20.788 30.319 40.405

!ATOM H3!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H3 C3 0.504 20.455 30.341 40.558

!ATOM C4!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C4 H4 0.337 20.652 30.426 40.456
BEDE C4 C3 0.923 20.597 30.119 40.456
BEDE C4 C5 0.920 20.597 30.119 40.456

!ATOM H4!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H4 C4 0.504 20.455 30.341 40.558

!ATOM C5!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C5 C6 0.793 20.409 30.078 40.405
BEDE C5 C4 0.885 20.590 30.108 40.405
BEDE C5 H5 0.317 20.788 30.319 40.405

!ATOM H5!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H5 C5 0.504 20.455 30.341 40.558

!ATOM C6!

!ATOM C7!
!INVARIOMNAME C@6c1n1h1h_0!
BEDE C7 C2 1.120 20.454 30.285 40.558
BEDE C7 N1 0.942 20.480 30.439 40.558
BEDE C7 H7A 0.455 20.659 30.392 40.558
BEDE C7 H7B 0.455 20.659 30.392 40.558

!ATOM H7A!
!INVARIOMNAME H1c[@3n1c1h]&C@3n1c1h1h_0!
BEDE H7A C7 0.335 20.471 30.311 40.560

!ATOM H7B!
!INVARIOMNAME H1c[@3n1c1h]&C@3n1c1h1h_0!
BEDE H7B C7 0.335 20.471 30.311 40.560

!ATOM C8!
!INVARIOMNAME C@3n1c1h1h_0!
BEDE C8 C9 0.895 20.489 30.318 40.560
BEDE C8 H8A 0.481 20.693 30.392 40.560
BEDE C8 H8B 0.481 20.693 30.392 40.560
BEDE C8 N1 0.925 20.443 30.343 40.560

!ATOM H8A!
!INVARIOMNAME H1c[@3n1c1h]&C@3n1c1h1h_0!
BEDE H8A C8 0.335 20.471 30.311 40.560

!ATOM H8B!
!INVARIOMNAME H1c[@3n1c1h]&C@3n1c1h1h_0!
BEDE H8B C8 0.335 20.471 30.311 40.560

!ATOM C9!
!INVARIOMNAME 5-C#5o[#5c]#5c[#5n1h1h]1h1h_0!
BEDE C9 O1 1.013 20.500 30.589 40.556
BEDE C9 H9A 0.508 20.750 30.377 40.556
BEDE C9 H9B 0.508 20.750 30.377 40.556
BEDE C9 C8 1.018 20.511 30.266 40.556

!ATOM H9A!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H9A C9 0.378 20.458 30.330 40.562

!ATOM H9B!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H9B C9 0.378 20.458 30.330 40.562

!ATOM C10!
!INVARIOMNAME 5-C#5o[#5c]#5c[#5n1h1h]1h1h_0!
BEDE C10 O1 1.013 20.500 30.589 40.556
BEDE C10 H10A 0.508 20.750 30.377 40.556
BEDE C10 H10B 0.508 20.750 30.377 40.556
BEDE C10 C11 1.021 20.511 30.266 40.556

!ATOM H10A!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H10A C10 0.378 20.458 30.330 40.562

!ATOM H10B!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H10B C10 0.378 20.458 30.330 40.562

!ATOM C11!
!INVARIOMNAME C@3n1c1h1h_0!
BEDE C11 C10 0.898 20.489 30.318 40.560
BEDE C11 H11A 0.481 20.693 30.392 40.560
BEDE C11 H11B 0.481 20.693 30.392 40.560
BEDE C11 N1 0.922 20.443 30.343 40.560

!ATOM H11A!
!INVARIOMNAME H1c[@3n1c1h]&C@3n1c1h1h_0!
BEDE H11A C11 0.335 20.471 30.311 40.560

!ATOM H11B!
!INVARIOMNAME H1c[@3n1c1h]&C@3n1c1h1h_0!
BEDE H11B C11 0.335 20.471 30.311 40.560

!ATOM C17!
!INVARIOMNAME 6-C#6c[#6c1c]#6c[#6c1c]1s[@6c]_0!
BEDE C17 S1 1.034 20.748 30.368 40.585
BEDE C17 C18 0.930 20.593 30.256 40.585
BEDE C17 C22 0.929 20.593 30.256 40.585

!ATOM C18!
!INVARIOMNAME 6-C#6c[#6c1s]#6c[#6c1h]1c_0!
BEDE C18 C19 0.587 20.681 30.316 40.576
BEDE C18 C23 0.697 20.485 30.310 40.576
BEDE C18 C17 0.649 20.692 30.261 40.576

!ATOM C19!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C19 H19 0.337 20.652 30.426 40.456
BEDE C19 C18 0.928 20.597 30.119 40.456
BEDE C19 C20 0.920 20.597 30.119 40.456

!ATOM H19!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H19 C19 0.504 20.455 30.341 40.558

!ATOM C20!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C20 H20 0.337 20.652 30.426 40.456
BEDE C20 C19 0.920 20.597 30.119 40.456
BEDE C20 C21 0.922 20.597 30.119 40.456

!ATOM H20!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H20 C20 0.504 20.455 30.341 40.558

!ATOM C21!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C21 C22 0.792 20.409 30.078 40.405
BEDE C21 C20 0.887 20.590 30.108 40.405
BEDE C21 H21 0.317 20.788 30.319 40.405

!ATOM H21!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H21 C21 0.504 20.455 30.341 40.558

!ATOM C22!
!INVARIOMNAME 6-C#6c[#6c1s]#6c[#6c1h]1c_0!
BEDE C22 C21 0.589 20.681 30.316 40.576
BEDE C22 C24 0.698 20.485 30.310 40.576
BEDE C22 C17 0.649 20.692 30.261 40.576

!ATOM C23!
!INVARIOMNAME C@6c1h1h1h_0!
BEDE C23 C18 0.685 20.585 30.258 40.575
BEDE C23 H23A 0.489 20.517 30.338 40.575
BEDE C23 H23B 0.489 20.517 30.338 40.575
BEDE C23 H23C 0.489 20.517 30.338 40.575

!ATOM H23A!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H23A C23 0.503 20.493 30.406 40.589

!ATOM H23B!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H23B C23 0.503 20.493 30.406 40.589

!ATOM H23C!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H23C C23 0.503 20.493 30.406 40.589

!ATOM C24!
!INVARIOMNAME C@6c1h1h1h_0!
BEDE C24 C22 0.687 20.585 30.258 40.575
BEDE C24 H24A 0.489 20.517 30.338 40.575
BEDE C24 H24B 0.489 20.517 30.338 40.575
BEDE C24 H24C 0.489 20.517 30.338 40.575

!ATOM H24A!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H24A C24 0.503 20.493 30.406 40.589

!ATOM H24B!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H24B C24 0.503 20.493 30.406 40.589

!ATOM H24C!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H24C C24 0.503 20.493 30.406 40.589

!ATOM C25!
!INVARIOMNAME 6-C#6c[#6c1c]#6c[#6c1c]1s[1c]_0!
BEDE C25 C26 0.802 20.627 30.271 40.574
BEDE C25 C30 0.800 20.627 30.271 40.574
BEDE C25 S2 1.085 20.757 30.319 40.574

!ATOM C26!
!INVARIOMNAME 6-C#6c[#6c1s]#6c[#6c1h]1c_0!
BEDE C26 C27 0.588 20.681 30.316 40.576
BEDE C26 C31 0.695 20.485 30.310 40.576
BEDE C26 C25 0.650 20.692 30.261 40.576

!ATOM C27!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C27 C26 0.791 20.409 30.078 40.405
BEDE C27 C28 0.886 20.590 30.108 40.405
BEDE C27 H27 0.317 20.788 30.319 40.405

!ATOM H27!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H27 C27 0.504 20.455 30.341 40.558

!ATOM C28!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C28 H28 0.337 20.652 30.426 40.456
BEDE C28 C27 0.921 20.597 30.119 40.456
BEDE C28 C29 0.919 20.597 30.119 40.456

!ATOM H28!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H28 C28 0.504 20.455 30.341 40.558

!ATOM C29!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C29 H29 0.337 20.652 30.426 40.456
BEDE C29 C28 0.919 20.597 30.119 40.456
BEDE C29 C30 0.930 20.597 30.119 40.456

!ATOM H29!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H29 C29 0.504 20.455 30.341 40.558

!ATOM C30!
!INVARIOMNAME 6-C#6c[#6c1s]#6c[#6c1h]1c_0!
BEDE C30 C29 0.588 20.681 30.316 40.576
BEDE C30 C32 0.698 20.485 30.310 40.576
BEDE C30 C25 0.648 20.692 30.261 40.576

!ATOM C31!
!INVARIOMNAME C@6c1h1h1h_0!
BEDE C31 C26 0.684 20.585 30.258 40.575
BEDE C31 H31A 0.489 20.517 30.338 40.575
BEDE C31 H31B 0.489 20.517 30.338 40.575
BEDE C31 H31C 0.489 20.517 30.338 40.575

!ATOM H31A!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H31A C31 0.503 20.493 30.406 40.589

!ATOM H31B!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H31B C31 0.503 20.493 30.406 40.589

!ATOM H31C!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H31C C31 0.503 20.493 30.406 40.589

!ATOM C32!
!INVARIOMNAME C@6c1h1h1h_0!
BEDE C32 C30 0.687 20.585 30.258 40.575
BEDE C32 H32A 0.489 20.517 30.338 40.575
BEDE C32 H32B 0.489 20.517 30.338 40.575
BEDE C32 H32C 0.489 20.517 30.338 40.575

!ATOM H32A!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H32A C32 0.503 20.493 30.406 40.589

!ATOM H32B!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H32B C32 0.503 20.493 30.406 40.589

!ATOM H32C!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H32C C32 0.503 20.493 30.406 40.589

!ATOM C33!
!INVARIOMNAME 5-C#5o[#5c]#5c[#5n1h1h]1h1h_0!
BEDE C33 O3 1.007 20.500 30.589 40.556
BEDE C33 H33A 0.508 20.750 30.377 40.556
BEDE C33 H33B 0.508 20.750 30.377 40.556
BEDE C33 C34 1.029 20.511 30.266 40.556

!ATOM H33A!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H33A C33 0.378 20.458 30.330 40.562

!ATOM H33B!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H33B C33 0.378 20.458 30.330 40.562

!ATOM C34!
!INVARIOMNAME 3-C#3c[#3c1c1c]#3c[#3c1h1h]1h1h_0!
BEDE C34 H34A 0.372 20.708 30.402 40.562
BEDE C34 H34B 0.372 20.708 30.402 40.562
BEDE C34 C33 0.759 20.453 30.307 40.562
BEDE C34 C35 0.695 20.457 30.399 40.562

!ATOM H34A!
!INVARIOMNAME H1c[1c1c1h]&C1c1c1h1h_0!
BEDE H34A C34 0.543 20.409 30.382 40.568

!ATOM H34B!
!INVARIOMNAME H1c[1c1c1h]&C1c1c1h1h_0!
BEDE H34B C34 0.543 20.409 30.382 40.568

!ATOM C35!
!INVARIOMNAME 3-C#3c[#3c1c1c]#3c[#3c1h1h]1h1h_0!
BEDE C35 H35A 0.372 20.708 30.402 40.562
BEDE C35 H35B 0.372 20.708 30.402 40.562
BEDE C35 C36 0.751 20.453 30.307 40.562
BEDE C35 C34 0.695 20.457 30.399 40.562

!ATOM H35A!
!INVARIOMNAME H1c[@5c1c1h]&C@5c1c1h1h_0!
BEDE H35A C35 0.447 20.395 30.351 40.564

!ATOM H35B!
!INVARIOMNAME H1c[@5c1c1h]&C@5c1c1h1h_0!
BEDE H35B C35 0.447 20.395 30.351 40.564

!ATOM C36!
!INVARIOMNAME 5-C#5o[#5c]#5c[#5n1h1h]1h1h_0!
BEDE C36 O3 1.008 20.500 30.589 40.556
BEDE C36 H36A 0.508 20.750 30.377 40.556
BEDE C36 H36B 0.508 20.750 30.377 40.556
BEDE C36 C35 1.019 20.511 30.266 40.556

!ATOM H36A!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H36A C36 0.378 20.458 30.330 40.562

!ATOM H36B!
!INVARIOMNAME H@3c&3-C#3o[#3c]#3c[#3o1c1h]1h1h_0!
BEDE H36B C36 0.378 20.458 30.330 40.562

!ATOM O2A!

!ATOM N2A!

!ATOM C12A!

!ATOM H12A!

!ATOM H12B!

!ATOM C13A!

!ATOM H13A!

!ATOM H13B!

!ATOM C14A!

!ATOM H14A!

!ATOM H14B!

!ATOM C15A!

!ATOM H15A!

!ATOM H15B!

!ATOM C16A!

!ATOM H16A!

!ATOM H16B!

!ATOM O2B!

!ATOM N2B!

!ATOM C12B!

!ATOM H12C!

!ATOM H12D!

!ATOM C13B!

!ATOM H13C!

!ATOM H13D!

!ATOM C14B!

!ATOM H14C!

!ATOM H14D!

!ATOM C15B!

!ATOM H15C!

!ATOM H15D!

!ATOM C16B!

!ATOM H16C!

!ATOM H16D!
;
83791

####################################################################### 
# 
# 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_compound_16_CCDC_2152802
_database_code_depnum_ccdc_archive 'CCDC 2152802'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_compound_16_CCDC_2152802 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: Substitutional S/Se disorder present.
;
_vrf_PLAT906_compound_16_CCDC_2152802 
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.335 Check
RESPONSE: The K value is large only for weak reflections with Fc/Fcmax lower than 0.024.
;
_vrf_PLAT911_compound_16_CCDC_2152802 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Low resolution reflections removed from final refinement due to their large I/esd.
;
_vrf_PLAT971_compound_16_CCDC_2152802 
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Sb1             1.74 eA-3
RESPONSE: Spurious peak near heavy atom, a possible absorbtion correction artefact.
;
_vrf_PLAT971_compound_16_CCDC_2152802_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Se1             1.62 eA-3
RESPONSE: Spurious peak near heavy atom, a possible absorbtion correction artefact.
;
_vrf_PLAT975_compound_16_CCDC_2152802 
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From N2      .       0.47 eA-3
RESPONSE: Spurious peak with no real chemical significance in an othherwise good data set.
;
# Added during the CSD deposition process: Wednesday 01 June 2022 12:49 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            DG252a
_chemical_formula_moiety         'C24 H38 N4 S0.18 Sb2 Se1.82'
_chemical_formula_sum            'C24 H38 N4 S0.18 Sb2 Se1.82'
_chemical_formula_iupac          ?
_chemical_formula_weight         775.57

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.5162(2)
_cell_length_b                   11.3605(5)
_cell_length_c                   18.7822(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.7430(10)
_cell_angle_gamma                90
_cell_volume                     1374.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.8341
_cell_measurement_theta_max      28.2795
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.048
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             753.5

_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            51760
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             3406
_reflns_number_gt                3380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0713
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_restrained_S_all      1.333
_refine_ls_number_reflns         3406
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.5863P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.887
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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
Sb Sb1 0.27718(4) 0.56049(2) 0.54570(2) 0.01509(8) Uani d . . . 1.000000 . .
N N1 0.0600(5) 0.7538(3) 0.48356(18) 0.0184(6) Uani d . . . 1.000000 . .
N N2 0.3276(5) 0.5512(3) 0.69648(17) 0.0187(6) Uani d . . . 1.000000 . .
C C1 0.4104(5) 0.7236(3) 0.5938(2) 0.0153(7) Uani d . . . 1.000000 . .
C C2 0.3753(6) 0.8305(3) 0.5570(2) 0.0174(7) Uani d . . . 1.000000 . .
C C3 0.4650(6) 0.9341(4) 0.5875(2) 0.0224(8) Uani d . . . 1.000000 . .
H H3 0.441403 1.006288 0.562069 0.027000 Uiso calc U . R 1.000000 . .
C C4 0.5877(7) 0.9325(4) 0.6544(2) 0.0254(9) Uani d . . . 1.000000 . .
H H4 0.657480 1.001791 0.673161 0.031000 Uiso calc U . R 1.000000 . .
C C5 0.6080(6) 0.8298(4) 0.6934(2) 0.0242(9) Uani d . . . 1.000000 . .
H H5 0.684982 0.829809 0.740621 0.029000 Uiso calc U . R 1.000000 . .
C C6 0.5174(6) 0.7255(4) 0.6649(2) 0.0181(7) Uani d . . . 1.000000 . .
C C7 0.2332(6) 0.8369(3) 0.4859(2) 0.0201(8) Uani d . . . 1.000000 . .
H H7A 0.177916 0.917884 0.478362 0.024000 Uiso calc U . R 1.000000 . .
H H7B 0.312968 0.818669 0.446377 0.024000 Uiso calc U . R 1.000000 . .
C C8 -0.0815(6) 0.7876(4) 0.5338(2) 0.0248(9) Uani d . . . 1.000000 . .
H H8A -0.145635 0.863583 0.519128 0.037000 Uiso calc U . R 1.000000 . .
H H8B -0.003508 0.794197 0.582510 0.037000 Uiso calc U . R 1.000000 . .
H H8C -0.189819 0.727643 0.533215 0.037000 Uiso calc U . R 1.000000 . .
C C9 -0.0564(7) 0.7496(4) 0.4106(2) 0.0246(8) Uani d . . . 1.000000 . .
H H9A -0.102380 0.829099 0.395505 0.037000 Uiso calc U . R 1.000000 . .
H H9B -0.177628 0.698346 0.409959 0.037000 Uiso calc U . R 1.000000 . .
H H9C 0.032897 0.718504 0.377475 0.037000 Uiso calc U . R 1.000000 . .
C C10 0.5211(6) 0.6182(4) 0.7122(2) 0.0197(8) Uani d . . . 1.000000 . .
H H10A 0.639172 0.567304 0.704688 0.024000 Uiso calc U . R 1.000000 . .
H H10B 0.542058 0.642907 0.763374 0.024000 Uiso calc U . R 1.000000 . .
C C11 0.1516(6) 0.6170(4) 0.7167(2) 0.0229(8) Uani d . . . 1.000000 . .
H H11A 0.144936 0.694934 0.694152 0.034000 Uiso calc U . R 1.000000 . .
H H11B 0.169686 0.625787 0.769204 0.034000 Uiso calc U . R 1.000000 . .
H H11C 0.022463 0.574156 0.700317 0.034000 Uiso calc U . R 1.000000 . .
C C12 0.3452(7) 0.4377(4) 0.7339(2) 0.0239(8) Uani d . . . 1.000000 . .
H H12A 0.211947 0.396315 0.724434 0.036000 Uiso calc U . R 1.000000 . .
H H12B 0.382863 0.450815 0.785777 0.036000 Uiso calc U . R 1.000000 . .
H H12C 0.452709 0.390123 0.716394 0.036000 Uiso calc U . R 1.000000 . .
Se Se1 0.39469(6) 0.57497(4) 0.41918(2) 0.01801(14) Uani d . P . 0.910(4) A 1
S S1 0.39469(6) 0.57497(4) 0.41918(2) 0.01801(14) Uani d . P . 0.090(4) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C1 . 2.182(4) ?
Sb1 S1 . 2.6102(5) ?
Sb1 Se1 . 2.6102(5) ?
Sb1 Se1 3_666 2.6356(5) ?
N1 C9 . 1.463(5) ?
N1 C8 . 1.467(5) ?
N1 C7 . 1.467(5) ?
N2 C12 . 1.464(5) ?
N2 C10 . 1.464(5) ?
N2 C11 . 1.467(5) ?
C1 C2 . 1.399(5) ?
C1 C6 . 1.410(5) ?
C2 C3 . 1.398(5) ?
C2 C7 . 1.508(5) ?
C3 C4 . 1.383(6) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.374(7) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.394(6) ?
C5 H5 . 0.950000 ?
C6 C10 . 1.506(6) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?

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 Sb1 S1 . . 99.78(10) ?
C1 Sb1 Se1 . . 99.78(10) ?
C1 Sb1 Se1 . 3_666 97.79(10) ?
S1 Sb1 Se1 . 3_666 85.731(15) ?
Se1 Sb1 Se1 . 3_666 85.731(15) ?
C9 N1 C8 . . 108.9(3) ?
C9 N1 C7 . . 109.6(3) ?
C8 N1 C7 . . 111.6(3) ?
C12 N2 C10 . . 111.0(3) ?
C12 N2 C11 . . 109.4(3) ?
C10 N2 C11 . . 111.4(3) ?
C2 C1 C6 . . 118.3(3) ?
C2 C1 Sb1 . . 120.5(3) ?
C6 C1 Sb1 . . 120.9(3) ?
C3 C2 C1 . . 120.1(4) ?
C3 C2 C7 . . 119.0(4) ?
C1 C2 C7 . . 120.8(3) ?
C4 C3 C2 . . 120.6(4) ?
C4 C3 H3 . . 119.700000 ?
C2 C3 H3 . . 119.700000 ?
C5 C4 C3 . . 119.4(4) ?
C5 C4 H4 . . 120.300000 ?
C3 C4 H4 . . 120.300000 ?
C4 C5 C6 . . 121.1(4) ?
C4 C5 H5 . . 119.500000 ?
C6 C5 H5 . . 119.500000 ?
C5 C6 C1 . . 119.8(4) ?
C5 C6 C10 . . 119.5(4) ?
C1 C6 C10 . . 120.5(3) ?
N1 C7 C2 . . 111.1(3) ?
N1 C7 H7A . . 109.400000 ?
C2 C7 H7A . . 109.400000 ?
N1 C7 H7B . . 109.400000 ?
C2 C7 H7B . . 109.400000 ?
H7A C7 H7B . . 108.000000 ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 C6 . . 111.5(3) ?
N2 C10 H10A . . 109.300000 ?
C6 C10 H10A . . 109.300000 ?
N2 C10 H10B . . 109.300000 ?
C6 C10 H10B . . 109.300000 ?
H10A C10 H10B . . 108.000000 ?
N2 C11 H11A . . 109.500000 ?
N2 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
N2 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
N2 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
N2 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
Sb1 Se1 Sb1 . 3_666 94.270(15) ?
Sb1 S1 Sb1 . 3_666 94.270(15) ?

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 . . . . 7.1(5) ?
Sb1 C1 C2 C3 . . . . -178.6(3) ?
C6 C1 C2 C7 . . . . -170.1(3) ?
Sb1 C1 C2 C7 . . . . 4.2(5) ?
C1 C2 C3 C4 . . . . -0.5(6) ?
C7 C2 C3 C4 . . . . 176.8(4) ?
C2 C3 C4 C5 . . . . -5.1(6) ?
C3 C4 C5 C6 . . . . 4.0(6) ?
C4 C5 C6 C1 . . . . 2.7(6) ?
C4 C5 C6 C10 . . . . -172.7(4) ?
C2 C1 C6 C5 . . . . -8.2(5) ?
Sb1 C1 C6 C5 . . . . 177.5(3) ?
C2 C1 C6 C10 . . . . 167.2(3) ?
Sb1 C1 C6 C10 . . . . -7.1(5) ?
C9 N1 C7 C2 . . . . -171.6(3) ?
C8 N1 C7 C2 . . . . 67.7(4) ?
C3 C2 C7 N1 . . . . -143.0(4) ?
C1 C2 C7 N1 . . . . 34.3(5) ?
C12 N2 C10 C6 . . . . 170.6(3) ?
C11 N2 C10 C6 . . . . -67.2(4) ?
C5 C6 C10 N2 . . . . 142.3(4) ?
C1 C6 C10 N2 . . . . -33.1(5) ?

####################################################################### 
# 
# 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_compound_17_CCDC_2156666
_database_code_depnum_ccdc_archive 'CCDC 2156666'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DG173
_chemical_formula_moiety         'C16 H23 Bi I2 N2 O2'
_chemical_formula_sum            'C16 H23 Bi I2 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         738.14

_chemical_melting_point          ?

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

_cell_length_a                   10.9293(4)
_cell_length_b                   13.7803(6)
_cell_length_c                   13.8198(5)
_cell_angle_alpha                100.7360(10)
_cell_angle_beta                 91.0790(10)
_cell_angle_gamma                106.0340(10)
_cell_volume                     1959.95(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4640
_cell_measurement_theta_min      2.5023
_cell_measurement_theta_max      26.3591
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.102
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352

_exptl_absorpt_coefficient_mu    12.156
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_T_max  0.37

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            51306
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             6891
_reflns_number_gt                6849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0475
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_number_reflns         6891
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.8325P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.928
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
I I -0.4742 1.8119 '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'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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 0.45824(2) 0.29400(2) 0.40321(2) 0.01093(5) Uani d . . . 1 . .
Bi Bi2 0.98073(2) 0.31402(2) 0.91728(2) 0.01301(5) Uani d . . . 1 . .
I I1 0.53272(3) 0.50542(2) 0.33483(2) 0.01830(7) Uani d . . . 1 . .
I I2 0.38478(3) 0.09526(2) 0.47600(2) 0.02253(8) Uani d . . . 1 . .
I I3 1.02175(3) 0.47215(3) 0.78478(3) 0.02503(8) Uani d . . . 1 . .
I I4 0.92739(3) 0.16142(2) 1.05946(2) 0.02085(7) Uani d . . . 1 . .
O O1 0.1105(3) 0.3952(3) 0.4693(3) 0.0218(7) Uani d . . . 1 . .
O O2 0.8437(3) 0.2461(3) 0.4894(2) 0.0193(7) Uani d . . . 1 . .
O O3 0.4956(3) 0.1512(3) 0.8034(3) 0.0259(8) Uani d . . . 1 . .
O O4 1.3739(3) 0.5238(3) 1.0420(3) 0.0224(7) Uani d . . . 1 . .
N N1 0.2161(4) 0.2441(3) 0.3550(3) 0.0151(8) Uani d . . . 1 . .
N N2 0.6770(4) 0.2749(3) 0.3392(3) 0.0158(8) Uani d . . . 1 . .
N N3 0.7728(4) 0.2238(3) 0.8075(3) 0.0173(8) Uani d . . . 1 . .
N N4 1.2200(4) 0.3218(3) 0.9428(3) 0.0169(8) Uani d . . . 1 . .
C C1 0.4252(4) 0.2140(3) 0.2468(3) 0.0139(9) Uani d . . . 1 . .
C C2 0.3025(4) 0.1584(3) 0.2085(3) 0.0145(9) Uani d . . . 1 . .
C C3 0.2828(5) 0.1059(4) 0.1103(3) 0.0196(10) Uani d . . . 1 . .
H H3 0.199024 0.067984 0.082983 0.023000 Uiso calc U . R 1 . .
C C4 0.3860(5) 0.1095(4) 0.0527(4) 0.0233(11) Uani d . . . 1 . .
H H4 0.372475 0.073388 -0.013970 0.028000 Uiso calc U . R 1 . .
C C5 0.5093(5) 0.1653(4) 0.0916(4) 0.0218(10) Uani d . . . 1 . .
H H5 0.579192 0.167157 0.051545 0.026000 Uiso calc U . R 1 . .
C C6 0.5299(4) 0.2187(3) 0.1896(3) 0.0144(9) Uani d . . . 1 . .
C C7 0.1945(4) 0.1514(3) 0.2762(3) 0.0151(9) Uani d . . . 1 . .
H H7A 0.114031 0.141703 0.236597 0.018000 Uiso calc U . R 1 . .
H H7B 0.184632 0.090405 0.306643 0.018000 Uiso calc U . R 1 . .
C C8 0.1287(4) 0.2212(4) 0.4340(3) 0.0166(9) Uani d . . . 1 . .
H H8A 0.149665 0.168102 0.465188 0.020000 Uiso calc U . R 1 . .
H H8B 0.039682 0.193224 0.404585 0.020000 Uiso calc U . R 1 . .
C C9 0.1397(4) 0.3164(4) 0.5114(4) 0.0192(10) Uani d . . . 1 . .
H H9A 0.080293 0.298776 0.562834 0.023000 Uiso calc U . R 1 . .
H H9B 0.227546 0.342199 0.543248 0.023000 Uiso calc U . R 1 . .
C C10 0.1953(5) 0.4205(4) 0.3958(4) 0.0197(10) Uani d . . . 1 . .
H H10A 0.283688 0.447866 0.426653 0.024000 Uiso calc U . R 1 . .
H H10B 0.174895 0.475394 0.367187 0.024000 Uiso calc U . R 1 . .
C C11 0.1877(4) 0.3290(3) 0.3144(3) 0.0161(9) Uani d . . . 1 . .
H H11A 0.101123 0.304310 0.280160 0.019000 Uiso calc U . R 1 . .
H H11B 0.249690 0.349870 0.265482 0.019000 Uiso calc U . R 1 . .
C C12 0.6599(4) 0.2831(4) 0.2344(3) 0.0178(10) Uani d . . . 1 . .
H H12A 0.726008 0.259722 0.196474 0.021000 Uiso calc U . R 1 . .
H H12B 0.670634 0.355941 0.230581 0.021000 Uiso calc U . R 1 . .
C C13 0.6969(4) 0.1735(4) 0.3428(4) 0.0180(10) Uani d . . . 1 . .
H H13A 0.764968 0.162632 0.299416 0.022000 Uiso calc U . R 1 . .
H H13B 0.617421 0.118343 0.317415 0.022000 Uiso calc U . R 1 . .
C C14 0.7338(4) 0.1657(4) 0.4463(4) 0.0193(10) Uani d . . . 1 . .
H H14A 0.661596 0.168423 0.487838 0.023000 Uiso calc U . R 1 . .
H H14B 0.750722 0.098463 0.444558 0.023000 Uiso calc U . R 1 . .
C C15 0.8188(4) 0.3424(4) 0.4919(4) 0.0180(10) Uani d . . . 1 . .
H H15A 0.894037 0.398770 0.523891 0.022000 Uiso calc U . R 1 . .
H H15B 0.745327 0.345910 0.531828 0.022000 Uiso calc U . R 1 . .
C C16 0.7899(4) 0.3567(4) 0.3891(4) 0.0175(10) Uani d . . . 1 . .
H H16A 0.774250 0.424659 0.392983 0.021000 Uiso calc U . R 1 . .
H H16B 0.864592 0.355543 0.349975 0.021000 Uiso calc U . R 1 . .
C C17 1.0216(4) 0.2018(3) 0.7961(3) 0.0145(9) Uani d . . . 1 . .
C C18 0.9354(4) 0.1623(3) 0.7133(3) 0.0135(9) Uani d . . . 1 . .
C C19 0.9638(5) 0.0935(4) 0.6354(3) 0.0202(10) Uani d . . . 1 . .
H H19 0.905214 0.064059 0.579014 0.024000 Uiso calc U . R 1 . .
C C20 1.0782(5) 0.0681(4) 0.6406(4) 0.0196(10) Uani d . . . 1 . .
H H20 1.098002 0.022327 0.586941 0.024000 Uiso calc U . R 1 . .
C C21 1.1640(5) 0.1090(4) 0.7237(4) 0.0190(10) Uani d . . . 1 . .
H H21 1.242044 0.091603 0.726397 0.023000 Uiso calc U . R 1 . .
C C22 1.1349(4) 0.1754(3) 0.8024(3) 0.0144(9) Uani d . . . 1 . .
C C23 0.8167(4) 0.1973(4) 0.7079(3) 0.0171(10) Uani d . . . 1 . .
H H23A 0.834788 0.258316 0.676600 0.021000 Uiso calc U . R 1 . .
H H23B 0.748138 0.141754 0.666315 0.021000 Uiso calc U . R 1 . .
C C24 0.7028(4) 0.1293(4) 0.8429(3) 0.0176(10) Uani d . . . 1 . .
H H24A 0.696752 0.147345 0.915055 0.021000 Uiso calc U . R 1 . .
H H24B 0.752155 0.078449 0.830736 0.021000 Uiso calc U . R 1 . .
C C25 0.5697(4) 0.0804(4) 0.7932(4) 0.0213(10) Uani d . . . 1 . .
H H25A 0.575661 0.054564 0.722105 0.026000 Uiso calc U . R 1 . .
H H25B 0.526538 0.020757 0.822565 0.026000 Uiso calc U . R 1 . .
C C26 0.5568(5) 0.2365(4) 0.7600(4) 0.0250(11) Uani d . . . 1 . .
H H26A 0.504356 0.285273 0.765884 0.030000 Uiso calc U . R 1 . .
H H26B 0.564035 0.211908 0.688946 0.030000 Uiso calc U . R 1 . .
C C27 0.6882(5) 0.2913(4) 0.8103(4) 0.0228(11) Uani d . . . 1 . .
H H27A 0.728620 0.349430 0.778052 0.027000 Uiso calc U . R 1 . .
H H27B 0.679489 0.320450 0.880106 0.027000 Uiso calc U . R 1 . .
C C28 1.2188(4) 0.2151(4) 0.8975(3) 0.0171(10) Uani d . . . 1 . .
H H28A 1.187556 0.169312 0.944524 0.021000 Uiso calc U . R 1 . .
H H28B 1.306981 0.213582 0.884120 0.021000 Uiso calc U . R 1 . .
C C29 1.3049(4) 0.3959(4) 0.8896(3) 0.0175(10) Uani d . . . 1 . .
H H29A 1.266331 0.386412 0.821859 0.021000 Uiso calc U . R 1 . .
H H29B 1.388405 0.381131 0.884300 0.021000 Uiso calc U . R 1 . .
C C30 1.3253(5) 0.5061(4) 0.9418(4) 0.0204(10) Uani d . . . 1 . .
H H30A 1.385977 0.552280 0.906388 0.024000 Uiso calc U . R 1 . .
H H30B 1.243253 0.523249 0.940069 0.024000 Uiso calc U . R 1 . .
C C31 1.2881(5) 0.4566(4) 1.0927(4) 0.0213(10) Uani d . . . 1 . .
H H31A 1.204140 0.470828 1.091357 0.026000 Uiso calc U . R 1 . .
H H31B 1.320900 0.469930 1.162639 0.026000 Uiso calc U . R 1 . .
C C32 1.2714(5) 0.3452(4) 1.0468(3) 0.0196(10) Uani d . . . 1 . .
H H32A 1.354752 0.330325 1.050019 0.024000 Uiso calc U . R 1 . .
H H32B 1.212340 0.300609 1.084584 0.024000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C1 . 2.209(4) ?
Bi1 N1 . 2.585(4) ?
Bi1 N2 . 2.629(4) ?
Bi1 I2 . 2.9999(4) ?
Bi1 I1 . 3.1287(3) ?
Bi2 C17 . 2.200(4) ?
Bi2 N3 . 2.573(4) ?
Bi2 N4 . 2.602(4) ?
Bi2 I3 . 3.0463(4) ?
Bi2 I4 . 3.0866(4) ?
O1 C10 . 1.415(6) ?
O1 C9 . 1.427(6) ?
O2 C15 . 1.420(6) ?
O2 C14 . 1.421(6) ?
O3 C25 . 1.420(6) ?
O3 C26 . 1.426(6) ?
O4 C31 . 1.420(6) ?
O4 C30 . 1.425(6) ?
N1 C7 . 1.476(6) ?
N1 C8 . 1.485(6) ?
N1 C11 . 1.489(6) ?
N2 C16 . 1.476(6) ?
N2 C13 . 1.483(6) ?
N2 C12 . 1.486(6) ?
N3 C27 . 1.479(6) ?
N3 C23 . 1.480(6) ?
N3 C24 . 1.490(6) ?
N4 C32 . 1.477(6) ?
N4 C28 . 1.483(6) ?
N4 C29 . 1.493(6) ?
C1 C2 . 1.386(6) ?
C1 C6 . 1.396(6) ?
C2 C3 . 1.396(7) ?
C2 C7 . 1.513(6) ?
C3 C4 . 1.388(7) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.394(7) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.396(7) ?
C5 H5 . 0.950000 ?
C6 C12 . 1.502(6) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.505(7) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C10 C11 . 1.508(6) ?
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 . 1.508(7) ?
C13 H13A . 0.990000 ?
C13 H13B . 0.990000 ?
C14 H14A . 0.990000 ?
C14 H14B . 0.990000 ?
C15 C16 . 1.510(7) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 H16A . 0.990000 ?
C16 H16B . 0.990000 ?
C17 C22 . 1.390(6) ?
C17 C18 . 1.392(6) ?
C18 C19 . 1.396(6) ?
C18 C23 . 1.509(6) ?
C19 C20 . 1.392(7) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.393(7) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.386(6) ?
C21 H21 . 0.950000 ?
C22 C28 . 1.508(6) ?
C23 H23A . 0.990000 ?
C23 H23B . 0.990000 ?
C24 C25 . 1.513(7) ?
C24 H24A . 0.990000 ?
C24 H24B . 0.990000 ?
C25 H25A . 0.990000 ?
C25 H25B . 0.990000 ?
C26 C27 . 1.512(7) ?
C26 H26A . 0.990000 ?
C26 H26B . 0.990000 ?
C27 H27A . 0.990000 ?
C27 H27B . 0.990000 ?
C28 H28A . 0.990000 ?
C28 H28B . 0.990000 ?
C29 C30 . 1.508(7) ?
C29 H29A . 0.990000 ?
C29 H29B . 0.990000 ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 C32 . 1.506(7) ?
C31 H31A . 0.990000 ?
C31 H31B . 0.990000 ?
C32 H32A . 0.990000 ?
C32 H32B . 0.990000 ?

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 N1 . . 72.13(15) ?
C1 Bi1 N2 . . 71.47(14) ?
N1 Bi1 N2 . . 143.44(12) ?
C1 Bi1 I2 . . 92.62(11) ?
N1 Bi1 I2 . . 82.51(8) ?
N2 Bi1 I2 . . 95.82(8) ?
C1 Bi1 I1 . . 89.34(11) ?
N1 Bi1 I1 . . 97.38(8) ?
N2 Bi1 I1 . . 85.53(8) ?
I2 Bi1 I1 . . 177.892(10) ?
C17 Bi2 N3 . . 72.00(15) ?
C17 Bi2 N4 . . 72.41(15) ?
N3 Bi2 N4 . . 144.40(12) ?
C17 Bi2 I3 . . 89.98(11) ?
N3 Bi2 I3 . . 84.89(9) ?
N4 Bi2 I3 . . 96.15(9) ?
C17 Bi2 I4 . . 93.50(11) ?
N3 Bi2 I4 . . 94.58(9) ?
N4 Bi2 I4 . . 86.52(9) ?
I3 Bi2 I4 . . 176.135(11) ?
C10 O1 C9 . . 109.5(3) ?
C15 O2 C14 . . 108.9(3) ?
C25 O3 C26 . . 109.4(4) ?
C31 O4 C30 . . 109.3(4) ?
C7 N1 C8 . . 109.6(4) ?
C7 N1 C11 . . 109.9(3) ?
C8 N1 C11 . . 107.9(3) ?
C7 N1 Bi1 . . 103.5(2) ?
C8 N1 Bi1 . . 117.1(3) ?
C11 N1 Bi1 . . 108.6(3) ?
C16 N2 C13 . . 108.6(3) ?
C16 N2 C12 . . 110.2(4) ?
C13 N2 C12 . . 109.1(4) ?
C16 N2 Bi1 . . 114.3(3) ?
C13 N2 Bi1 . . 113.5(3) ?
C12 N2 Bi1 . . 100.7(3) ?
C27 N3 C23 . . 112.5(4) ?
C27 N3 C24 . . 108.1(4) ?
C23 N3 C24 . . 111.1(4) ?
C27 N3 Bi2 . . 111.5(3) ?
C23 N3 Bi2 . . 104.0(3) ?
C24 N3 Bi2 . . 109.5(3) ?
C32 N4 C28 . . 109.1(4) ?
C32 N4 C29 . . 108.3(4) ?
C28 N4 C29 . . 109.6(4) ?
C32 N4 Bi2 . . 115.2(3) ?
C28 N4 Bi2 . . 101.8(3) ?
C29 N4 Bi2 . . 112.5(3) ?
C2 C1 C6 . . 121.6(4) ?
C2 C1 Bi1 . . 119.6(3) ?
C6 C1 Bi1 . . 118.8(3) ?
C1 C2 C3 . . 119.3(4) ?
C1 C2 C7 . . 118.9(4) ?
C3 C2 C7 . . 121.8(4) ?
C4 C3 C2 . . 119.7(5) ?
C4 C3 H3 . . 120.100000 ?
C2 C3 H3 . . 120.100000 ?
C3 C4 C5 . . 120.8(5) ?
C3 C4 H4 . . 119.600000 ?
C5 C4 H4 . . 119.600000 ?
C4 C5 C6 . . 119.9(4) ?
C4 C5 H5 . . 120.000000 ?
C6 C5 H5 . . 120.000000 ?
C5 C6 C1 . . 118.7(4) ?
C5 C6 C12 . . 122.3(4) ?
C1 C6 C12 . . 119.0(4) ?
N1 C7 C2 . . 112.6(4) ?
N1 C7 H7A . . 109.100000 ?
C2 C7 H7A . . 109.100000 ?
N1 C7 H7B . . 109.100000 ?
C2 C7 H7B . . 109.100000 ?
H7A C7 H7B . . 107.800000 ?
N1 C8 C9 . . 111.2(4) ?
N1 C8 H8A . . 109.400000 ?
C9 C8 H8A . . 109.400000 ?
N1 C8 H8B . . 109.400000 ?
C9 C8 H8B . . 109.400000 ?
H8A C8 H8B . . 108.000000 ?
O1 C9 C8 . . 111.2(4) ?
O1 C9 H9A . . 109.400000 ?
C8 C9 H9A . . 109.400000 ?
O1 C9 H9B . . 109.400000 ?
C8 C9 H9B . . 109.400000 ?
H9A C9 H9B . . 108.000000 ?
O1 C10 C11 . . 112.3(4) ?
O1 C10 H10A . . 109.100000 ?
C11 C10 H10A . . 109.100000 ?
O1 C10 H10B . . 109.100000 ?
C11 C10 H10B . . 109.100000 ?
H10A C10 H10B . . 107.900000 ?
N1 C11 C10 . . 110.7(4) ?
N1 C11 H11A . . 109.500000 ?
C10 C11 H11A . . 109.500000 ?
N1 C11 H11B . . 109.500000 ?
C10 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 108.100000 ?
N2 C12 C6 . . 110.9(4) ?
N2 C12 H12A . . 109.500000 ?
C6 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
C6 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 108.100000 ?
N2 C13 C14 . . 112.0(4) ?
N2 C13 H13A . . 109.200000 ?
C14 C13 H13A . . 109.200000 ?
N2 C13 H13B . . 109.200000 ?
C14 C13 H13B . . 109.200000 ?
H13A C13 H13B . . 107.900000 ?
O2 C14 C13 . . 112.2(4) ?
O2 C14 H14A . . 109.200000 ?
C13 C14 H14A . . 109.200000 ?
O2 C14 H14B . . 109.200000 ?
C13 C14 H14B . . 109.200000 ?
H14A C14 H14B . . 107.900000 ?
O2 C15 C16 . . 111.1(4) ?
O2 C15 H15A . . 109.400000 ?
C16 C15 H15A . . 109.400000 ?
O2 C15 H15B . . 109.400000 ?
C16 C15 H15B . . 109.400000 ?
H15A C15 H15B . . 108.000000 ?
N2 C16 C15 . . 111.3(4) ?
N2 C16 H16A . . 109.400000 ?
C15 C16 H16A . . 109.400000 ?
N2 C16 H16B . . 109.400000 ?
C15 C16 H16B . . 109.400000 ?
H16A C16 H16B . . 108.000000 ?
C22 C17 C18 . . 121.7(4) ?
C22 C17 Bi2 . . 119.3(3) ?
C18 C17 Bi2 . . 119.0(3) ?
C17 C18 C19 . . 118.7(4) ?
C17 C18 C23 . . 119.7(4) ?
C19 C18 C23 . . 121.6(4) ?
C20 C19 C18 . . 119.9(4) ?
C20 C19 H19 . . 120.100000 ?
C18 C19 H19 . . 120.100000 ?
C19 C20 C21 . . 120.8(4) ?
C19 C20 H20 . . 119.600000 ?
C21 C20 H20 . . 119.600000 ?
C22 C21 C20 . . 119.7(4) ?
C22 C21 H21 . . 120.100000 ?
C20 C21 H21 . . 120.100000 ?
C21 C22 C17 . . 119.3(4) ?
C21 C22 C28 . . 122.1(4) ?
C17 C22 C28 . . 118.6(4) ?
N3 C23 C18 . . 111.1(4) ?
N3 C23 H23A . . 109.400000 ?
C18 C23 H23A . . 109.400000 ?
N3 C23 H23B . . 109.400000 ?
C18 C23 H23B . . 109.400000 ?
H23A C23 H23B . . 108.000000 ?
N3 C24 C25 . . 113.2(4) ?
N3 C24 H24A . . 108.900000 ?
C25 C24 H24A . . 108.900000 ?
N3 C24 H24B . . 108.900000 ?
C25 C24 H24B . . 108.900000 ?
H24A C24 H24B . . 107.800000 ?
O3 C25 C24 . . 111.8(4) ?
O3 C25 H25A . . 109.300000 ?
C24 C25 H25A . . 109.300000 ?
O3 C25 H25B . . 109.300000 ?
C24 C25 H25B . . 109.300000 ?
H25A C25 H25B . . 107.900000 ?
O3 C26 C27 . . 110.8(4) ?
O3 C26 H26A . . 109.500000 ?
C27 C26 H26A . . 109.500000 ?
O3 C26 H26B . . 109.500000 ?
C27 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 108.100000 ?
N3 C27 C26 . . 113.4(4) ?
N3 C27 H27A . . 108.900000 ?
C26 C27 H27A . . 108.900000 ?
N3 C27 H27B . . 108.900000 ?
C26 C27 H27B . . 108.900000 ?
H27A C27 H27B . . 107.700000 ?
N4 C28 C22 . . 111.8(4) ?
N4 C28 H28A . . 109.200000 ?
C22 C28 H28A . . 109.200000 ?
N4 C28 H28B . . 109.200000 ?
C22 C28 H28B . . 109.200000 ?
H28A C28 H28B . . 107.900000 ?
N4 C29 C30 . . 111.8(4) ?
N4 C29 H29A . . 109.300000 ?
C30 C29 H29A . . 109.300000 ?
N4 C29 H29B . . 109.300000 ?
C30 C29 H29B . . 109.300000 ?
H29A C29 H29B . . 107.900000 ?
O4 C30 C29 . . 112.2(4) ?
O4 C30 H30A . . 109.200000 ?
C29 C30 H30A . . 109.200000 ?
O4 C30 H30B . . 109.200000 ?
C29 C30 H30B . . 109.200000 ?
H30A C30 H30B . . 107.900000 ?
O4 C31 C32 . . 111.5(4) ?
O4 C31 H31A . . 109.300000 ?
C32 C31 H31A . . 109.300000 ?
O4 C31 H31B . . 109.300000 ?
C32 C31 H31B . . 109.300000 ?
H31A C31 H31B . . 108.000000 ?
N4 C32 C31 . . 111.0(4) ?
N4 C32 H32A . . 109.400000 ?
C31 C32 H32A . . 109.400000 ?
N4 C32 H32B . . 109.400000 ?
C31 C32 H32B . . 109.400000 ?
H32A C32 H32B . . 108.000000 ?

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 . . . . -0.1(7) ?
Bi1 C1 C2 C3 . . . . -178.5(3) ?
C6 C1 C2 C7 . . . . 176.5(4) ?
Bi1 C1 C2 C7 . . . . -1.8(5) ?
C1 C2 C3 C4 . . . . 0.5(7) ?
C7 C2 C3 C4 . . . . -176.1(4) ?
C2 C3 C4 C5 . . . . -0.4(7) ?
C3 C4 C5 C6 . . . . -0.1(7) ?
C4 C5 C6 C1 . . . . 0.4(7) ?
C4 C5 C6 C12 . . . . -177.8(4) ?
C2 C1 C6 C5 . . . . -0.3(7) ?
Bi1 C1 C6 C5 . . . . 178.0(3) ?
C2 C1 C6 C12 . . . . 178.0(4) ?
Bi1 C1 C6 C12 . . . . -3.7(5) ?
C8 N1 C7 C2 . . . . -163.7(4) ?
C11 N1 C7 C2 . . . . 77.8(4) ?
Bi1 N1 C7 C2 . . . . -38.0(4) ?
C1 C2 C7 N1 . . . . 31.1(6) ?
C3 C2 C7 N1 . . . . -152.3(4) ?
C7 N1 C8 C9 . . . . -175.0(4) ?
C11 N1 C8 C9 . . . . -55.3(5) ?
Bi1 N1 C8 C9 . . . . 67.5(4) ?
C10 O1 C9 C8 . . . . -59.1(5) ?
N1 C8 C9 O1 . . . . 58.9(5) ?
C9 O1 C10 C11 . . . . 59.1(5) ?
C7 N1 C11 C10 . . . . 173.9(4) ?
C8 N1 C11 C10 . . . . 54.3(5) ?
Bi1 N1 C11 C10 . . . . -73.5(4) ?
O1 C10 C11 N1 . . . . -58.0(5) ?
C16 N2 C12 C6 . . . . -166.0(4) ?
C13 N2 C12 C6 . . . . 74.8(4) ?
Bi1 N2 C12 C6 . . . . -44.9(4) ?
C5 C6 C12 N2 . . . . -143.3(4) ?
C1 C6 C12 N2 . . . . 38.4(6) ?
C16 N2 C13 C14 . . . . 51.6(5) ?
C12 N2 C13 C14 . . . . 171.8(4) ?
Bi1 N2 C13 C14 . . . . -76.8(4) ?
C15 O2 C14 C13 . . . . 59.0(5) ?
N2 C13 C14 O2 . . . . -55.7(5) ?
C14 O2 C15 C16 . . . . -60.9(5) ?
C13 N2 C16 C15 . . . . -53.5(5) ?
C12 N2 C16 C15 . . . . -173.1(4) ?
Bi1 N2 C16 C15 . . . . 74.3(4) ?
O2 C15 C16 N2 . . . . 59.9(5) ?
C22 C17 C18 C19 . . . . 0.7(7) ?
Bi2 C17 C18 C19 . . . . 178.1(3) ?
C22 C17 C18 C23 . . . . -177.0(4) ?
Bi2 C17 C18 C23 . . . . 0.4(6) ?
C17 C18 C19 C20 . . . . -1.8(7) ?
C23 C18 C19 C20 . . . . 175.9(4) ?
C18 C19 C20 C21 . . . . 1.3(7) ?
C19 C20 C21 C22 . . . . 0.4(7) ?
C20 C21 C22 C17 . . . . -1.5(7) ?
C20 C21 C22 C28 . . . . 174.9(4) ?
C18 C17 C22 C21 . . . . 1.0(7) ?
Bi2 C17 C22 C21 . . . . -176.5(3) ?
C18 C17 C22 C28 . . . . -175.5(4) ?
Bi2 C17 C22 C28 . . . . 7.1(6) ?
C27 N3 C23 C18 . . . . 159.7(4) ?
C24 N3 C23 C18 . . . . -78.8(5) ?
Bi2 N3 C23 C18 . . . . 38.9(4) ?
C17 C18 C23 N3 . . . . -30.8(6) ?
C19 C18 C23 N3 . . . . 151.6(4) ?
C27 N3 C24 C25 . . . . 49.2(5) ?
C23 N3 C24 C25 . . . . -74.8(5) ?
Bi2 N3 C24 C25 . . . . 170.9(3) ?
C26 O3 C25 C24 . . . . 59.6(5) ?
N3 C24 C25 O3 . . . . -55.6(5) ?
C25 O3 C26 C27 . . . . -60.3(5) ?
C23 N3 C27 C26 . . . . 72.6(5) ?
C24 N3 C27 C26 . . . . -50.5(5) ?
Bi2 N3 C27 C26 . . . . -171.0(3) ?
O3 C26 C27 N3 . . . . 57.8(6) ?
C32 N4 C28 C22 . . . . 163.9(4) ?
C29 N4 C28 C22 . . . . -77.6(5) ?
Bi2 N4 C28 C22 . . . . 41.7(4) ?
C21 C22 C28 N4 . . . . 145.9(4) ?
C17 C22 C28 N4 . . . . -37.7(6) ?
C32 N4 C29 C30 . . . . -52.5(5) ?
C28 N4 C29 C30 . . . . -171.4(4) ?
Bi2 N4 C29 C30 . . . . 76.1(4) ?
C31 O4 C30 C29 . . . . -58.0(5) ?
N4 C29 C30 O4 . . . . 55.5(5) ?
C30 O4 C31 C32 . . . . 60.2(5) ?
C28 N4 C32 C31 . . . . 173.7(4) ?
C29 N4 C32 C31 . . . . 54.4(5) ?
Bi2 N4 C32 C31 . . . . -72.6(4) ?
O4 C31 C32 N4 . . . . -60.1(5) ?

####################################################################### 
# 
# 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_compound_7_CCDC_2152801
_database_code_depnum_ccdc_archive 'CCDC 2152801'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-06-02 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DG116
_chemical_formula_moiety         'C28 H37 N2 S2 Sb'
_chemical_formula_sum            'C28 H37 N2 S2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         587.46

_chemical_melting_point          ?

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

_cell_length_a                   12.1970(4)
_cell_length_b                   14.4548(5)
_cell_length_c                   16.2120(5)
_cell_angle_alpha                90.6200(10)
_cell_angle_beta                 98.8230(10)
_cell_angle_gamma                102.0310(10)
_cell_volume                     2759.69(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9099
_cell_measurement_theta_min      2.4834
_cell_measurement_theta_max      28.3062
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.087
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208

_exptl_absorpt_coefficient_mu    1.169
_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_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            80596
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             13686
_reflns_number_gt                12595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0345
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         13686
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+0.9706P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

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
Sb Sb1 0.60930(2) 0.09882(2) 0.21523(2) 0.01434(2) Uani d . . . 1 . .
Sb Sb2 0.80982(2) 0.60858(2) 0.71218(2) 0.01471(2) Uani d . . . 1 . .
S S1 0.56266(3) -0.03962(2) 0.30585(2) 0.01943(6) Uani d . . . 1 . .
S S2 0.62560(2) 0.01219(2) 0.08936(2) 0.01894(6) Uani d . . . 1 . .
S S3 0.82938(3) 0.47050(2) 0.80259(2) 0.01894(6) Uani d . . . 1 . .
S S4 0.70150(3) 0.52304(2) 0.58495(2) 0.01852(6) Uani d . . . 1 . .
N N1 0.62759(8) 0.26926(7) 0.14081(6) 0.0196(2) Uani d . . . 1 . .
N N2 0.24651(8) -0.11968(7) 0.16281(6) 0.0170(2) Uani d . . . 1 . .
N N3 0.83615(10) 0.77040(8) 0.63284(7) 0.0237(2) Uani d . . . 1 . .
N N4 1.05100(8) 0.39281(7) 0.65869(6) 0.0178(2) Uani d . . . 1 . .
C C1 0.43925(9) 0.11255(8) 0.15982(7) 0.0147(2) Uani d . . . 1 . .
C C2 0.42786(10) 0.20716(8) 0.14942(7) 0.0173(2) Uani d . . . 1 . .
C C3 0.32582(10) 0.22756(9) 0.11179(8) 0.0211(3) Uani d . . . 1 . .
H H3 0.318825 0.291518 0.106207 0.025000 Uiso calc U . R 1 . .
C C4 0.23374(10) 0.15416(9) 0.08225(8) 0.0214(3) Uani d . . . 1 . .
H H4 0.163901 0.167774 0.056346 0.026000 Uiso calc U . R 1 . .
C C5 0.24499(10) 0.06096(9) 0.09101(7) 0.0182(2) Uani d . . . 1 . .
H H5 0.182587 0.011041 0.069972 0.022000 Uiso calc U . R 1 . .
C C6 0.34658(9) 0.03902(8) 0.13027(7) 0.0137(2) Uani d . . . 1 . .
C C7 0.52910(11) 0.28692(9) 0.17527(8) 0.0214(3) Uani d . . . 1 . .
H H7A 0.511030 0.347184 0.154922 0.026000 Uiso calc U . R 1 . .
H H7B 0.547266 0.292840 0.236995 0.026000 Uiso calc U . R 1 . .
C C8 0.60827(12) 0.26811(10) 0.04944(8) 0.0266(3) Uani d . . . 1 . .
H H8A 0.675924 0.257114 0.028534 0.040000 Uiso calc U . R 1 . .
H H8B 0.592870 0.329105 0.030907 0.040000 Uiso calc U . R 1 . .
H H8C 0.543072 0.217338 0.027689 0.040000 Uiso calc U . R 1 . .
C C9 0.72902(11) 0.34035(9) 0.17498(9) 0.0285(3) Uani d . . . 1 . .
H H9A 0.794376 0.328010 0.151665 0.043000 Uiso calc U . R 1 . .
H H9B 0.743393 0.337153 0.235924 0.043000 Uiso calc U . R 1 . .
H H9C 0.717222 0.403517 0.160227 0.043000 Uiso calc U . R 1 . .
C C10 0.34811(9) -0.06518(8) 0.13431(7) 0.0149(2) Uani d . . . 1 . .
H H10A 0.353102 -0.090148 0.078213 0.018000 Uiso calc U . R 1 . .
H H10B 0.416331 -0.073203 0.172945 0.018000 Uiso calc U . R 1 . .
C C11 0.24579(11) -0.09476(9) 0.25009(7) 0.0212(3) Uani d . . . 1 . .
H H11A 0.176511 -0.130800 0.267677 0.032000 Uiso calc U . R 1 . .
H H11B 0.248058 -0.026850 0.256391 0.032000 Uiso calc U . R 1 . .
H H11C 0.312330 -0.109875 0.284862 0.032000 Uiso calc U . R 1 . .
C C12 0.24210(12) -0.22053(9) 0.15316(9) 0.0278(3) Uani d . . . 1 . .
H H12A 0.174384 -0.256156 0.173120 0.042000 Uiso calc U . R 1 . .
H H12B 0.310125 -0.235731 0.185794 0.042000 Uiso calc U . R 1 . .
H H12C 0.238826 -0.237712 0.094053 0.042000 Uiso calc U . R 1 . .
C C13 0.66198(10) 0.01134(8) 0.39513(7) 0.0147(2) Uani d . . . 1 . .
C C14 0.63211(11) 0.07495(9) 0.44987(8) 0.0194(2) Uani d . . . 1 . .
C C15 0.70813(12) 0.10917(9) 0.52236(8) 0.0235(3) Uani d . . . 1 . .
H H15 0.688767 0.151978 0.559739 0.028000 Uiso calc U . R 1 . .
C C16 0.81143(12) 0.08195(9) 0.54095(8) 0.0237(3) Uani d . . . 1 . .
H H16 0.861799 0.104948 0.591004 0.028000 Uiso calc U . R 1 . .
C C17 0.84013(10) 0.02075(9) 0.48550(7) 0.0199(2) Uani d . . . 1 . .
H H17 0.911249 0.002729 0.497833 0.024000 Uiso calc U . R 1 . .
C C18 0.76739(10) -0.01499(8) 0.41219(7) 0.0168(2) Uani d . . . 1 . .
C C19 0.52084(12) 0.10616(10) 0.43264(9) 0.0298(3) Uani d . . . 1 . .
H H19A 0.511937 0.143553 0.481011 0.045000 Uiso calc U . R 1 . .
H H19B 0.458371 0.050380 0.422310 0.045000 Uiso calc U . R 1 . .
H H19C 0.519749 0.144851 0.383375 0.045000 Uiso calc U . R 1 . .
C C20 0.80504(11) -0.07872(9) 0.35348(8) 0.0245(3) Uani d . . . 1 . .
H H20A 0.879274 -0.090394 0.377921 0.037000 Uiso calc U . R 1 . .
H H20B 0.810892 -0.048351 0.300119 0.037000 Uiso calc U . R 1 . .
H H20C 0.749505 -0.138990 0.344118 0.037000 Uiso calc U . R 1 . .
C C21 0.75468(9) -0.02710(9) 0.11961(7) 0.0164(2) Uani d . . . 1 . .
C C22 0.85974(10) 0.03612(9) 0.12076(8) 0.0228(3) Uani d . . . 1 . .
C C23 0.95864(11) 0.00161(11) 0.13794(9) 0.0308(3) Uani d . . . 1 . .
H H23 1.030045 0.043986 0.140134 0.037000 Uiso calc U . R 1 . .
C C24 0.95531(12) -0.09352(11) 0.15196(10) 0.0326(3) Uani d . . . 1 . .
H H24 1.023513 -0.116440 0.161855 0.039000 Uiso calc U . R 1 . .
C C25 0.85090(11) -0.15466(10) 0.15133(8) 0.0260(3) Uani d . . . 1 . .
H H25 0.848572 -0.219520 0.161830 0.031000 Uiso calc U . R 1 . .
C C26 0.74956(10) -0.12323(9) 0.13567(7) 0.0193(2) Uani d . . . 1 . .
C C27 0.86830(12) 0.13850(10) 0.10187(10) 0.0344(3) Uani d . . . 1 . .
H H27A 0.948097 0.169099 0.102523 0.052000 Uiso calc U . R 1 . .
H H27B 0.837506 0.169879 0.144172 0.052000 Uiso calc U . R 1 . .
H H27C 0.824878 0.143398 0.046580 0.052000 Uiso calc U . R 1 . .
C C28 0.63919(11) -0.19330(10) 0.13499(9) 0.0281(3) Uani d . . . 1 . .
H H28A 0.653517 -0.248811 0.165558 0.042000 Uiso calc U . R 1 . .
H H28B 0.604652 -0.212936 0.077155 0.042000 Uiso calc U . R 1 . .
H H28C 0.587522 -0.163788 0.161819 0.042000 Uiso calc U . R 1 . .
C C29 0.96644(10) 0.62545(8) 0.65921(7) 0.0164(2) Uani d . . . 1 . .
C C30 1.01698(10) 0.72064(8) 0.64872(7) 0.0191(2) Uani d . . . 1 . .
C C31 1.11735(11) 0.74388(9) 0.61557(8) 0.0229(3) Uani d . . . 1 . .
H H31 1.151533 0.808382 0.610026 0.028000 Uiso calc U . R 1 . .
C C32 1.16755(11) 0.67258(9) 0.59056(8) 0.0232(3) Uani d . . . 1 . .
H H32 1.236497 0.688186 0.568404 0.028000 Uiso calc U . R 1 . .
C C33 1.11643(10) 0.57833(9) 0.59810(7) 0.0192(2) Uani d . . . 1 . .
H H33 1.149850 0.529790 0.579433 0.023000 Uiso calc U . R 1 . .
C C34 1.01638(9) 0.55371(8) 0.63280(7) 0.0151(2) Uani d . . . 1 . .
C C35 0.95694(12) 0.79757(9) 0.66853(8) 0.0250(3) Uani d . . . 1 . .
H H35A 0.965188 0.807812 0.729848 0.030000 Uiso calc U . R 1 . .
H H35B 0.991727 0.857574 0.645075 0.030000 Uiso calc U . R 1 . .
C C36 0.77338(14) 0.83675(10) 0.66288(10) 0.0347(3) Uani d . . . 1 . .
H H36A 0.693316 0.818687 0.637367 0.052000 Uiso calc U . R 1 . .
H H36B 0.805443 0.900986 0.647544 0.052000 Uiso calc U . R 1 . .
H H36C 0.779472 0.834881 0.723796 0.052000 Uiso calc U . R 1 . .
C C37 0.81911(13) 0.76425(10) 0.54110(8) 0.0300(3) Uani d . . . 1 . .
H H37A 0.737729 0.745709 0.519446 0.045000 Uiso calc U . R 1 . .
H H37B 0.857998 0.716907 0.522381 0.045000 Uiso calc U . R 1 . .
H H37C 0.850226 0.826037 0.520257 0.045000 Uiso calc U . R 1 . .
C C38 0.96521(9) 0.44895(8) 0.63328(7) 0.0152(2) Uani d . . . 1 . .
H H38A 0.908983 0.438828 0.672087 0.018000 Uiso calc U . R 1 . .
H H38B 0.924625 0.426599 0.576638 0.018000 Uiso calc U . R 1 . .
C C39 1.09416(11) 0.40774(9) 0.74768(8) 0.0234(3) Uani d . . . 1 . .
H H39A 1.156457 0.374665 0.762242 0.035000 Uiso calc U . R 1 . .
H H39B 1.033079 0.382963 0.779511 0.035000 Uiso calc U . R 1 . .
H H39C 1.122021 0.475642 0.761208 0.035000 Uiso calc U . R 1 . .
C C40 1.00312(12) 0.29305(9) 0.63843(9) 0.0260(3) Uani d . . . 1 . .
H H40A 1.061308 0.256280 0.655038 0.039000 Uiso calc U . R 1 . .
H H40B 0.976657 0.283546 0.578138 0.039000 Uiso calc U . R 1 . .
H H40C 0.939075 0.271989 0.668451 0.039000 Uiso calc U . R 1 . .
C C41 0.79922(10) 0.52286(8) 0.89424(7) 0.0153(2) Uani d . . . 1 . .
C C42 0.88773(11) 0.58305(9) 0.94762(8) 0.0208(2) Uani d . . . 1 . .
C C43 0.86411(12) 0.62085(9) 1.02081(8) 0.0248(3) Uani d . . . 1 . .
H H43 0.923119 0.662243 1.056928 0.030000 Uiso calc U . R 1 . .
C C44 0.75572(12) 0.59893(10) 1.04170(8) 0.0264(3) Uani d . . . 1 . .
H H44 0.740778 0.624396 1.092066 0.032000 Uiso calc U . R 1 . .
C C45 0.66961(11) 0.53951(9) 0.98831(8) 0.0215(3) Uani d . . . 1 . .
H H45 0.595571 0.524613 1.002825 0.026000 Uiso calc U . R 1 . .
C C46 0.68850(10) 0.50094(8) 0.91388(7) 0.0182(2) Uani d . . . 1 . .
C C47 1.00708(11) 0.60651(10) 0.92838(9) 0.0298(3) Uani d . . . 1 . .
H H47A 1.056683 0.647024 0.973946 0.045000 Uiso calc U . R 1 . .
H H47B 1.008008 0.639868 0.876107 0.045000 Uiso calc U . R 1 . .
H H47C 1.034217 0.547924 0.922580 0.045000 Uiso calc U . R 1 . .
C C48 0.59149(11) 0.43880(10) 0.85720(8) 0.0258(3) Uani d . . . 1 . .
H H48A 0.522784 0.430136 0.883142 0.039000 Uiso calc U . R 1 . .
H H48B 0.609897 0.377067 0.847869 0.039000 Uiso calc U . R 1 . .
H H48C 0.578514 0.468641 0.803608 0.039000 Uiso calc U . R 1 . .
C C49 0.56995(10) 0.47124(9) 0.61769(7) 0.0183(2) Uani d . . . 1 . .
C C50 0.54685(10) 0.37389(9) 0.63142(8) 0.0218(3) Uani d . . . 1 . .
C C51 0.44155(12) 0.33194(11) 0.65224(9) 0.0317(3) Uani d . . . 1 . .
H H51 0.424647 0.265972 0.661118 0.038000 Uiso calc U . R 1 . .
C C52 0.36115(12) 0.38526(13) 0.66015(10) 0.0413(4) Uani d . . . 1 . .
H H52 0.289753 0.356006 0.674530 0.050000 Uiso calc U . R 1 . .
C C53 0.38548(12) 0.48134(13) 0.64697(9) 0.0373(4) Uani d . . . 1 . .
H H53 0.330426 0.517586 0.653275 0.045000 Uiso calc U . R 1 . .
C C54 0.48873(11) 0.52616(10) 0.62469(8) 0.0266(3) Uani d . . . 1 . .
C C55 0.63114(12) 0.31342(9) 0.62382(9) 0.0262(3) Uani d . . . 1 . .
H H55A 0.598082 0.247712 0.634555 0.039000 Uiso calc U . R 1 . .
H H55B 0.699891 0.336425 0.664639 0.039000 Uiso calc U . R 1 . .
H H55C 0.650544 0.316593 0.567312 0.039000 Uiso calc U . R 1 . .
C C56 0.51052(14) 0.62971(11) 0.60769(9) 0.0374(4) Uani d . . . 1 . .
H H56A 0.440992 0.653293 0.608693 0.056000 Uiso calc U . R 1 . .
H H56B 0.533880 0.639026 0.552640 0.056000 Uiso calc U . R 1 . .
H H56C 0.570936 0.664417 0.650639 0.056000 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C1 . 2.1800(11) ?
Sb1 S2 . 2.4382(3) ?
Sb1 S1 . 2.5163(3) ?
Sb2 C29 . 2.1817(12) ?
Sb2 S4 . 2.4407(3) ?
Sb2 S3 . 2.5187(3) ?
S1 C13 . 1.7811(12) ?
S2 C21 . 1.7842(12) ?
S3 C41 . 1.7818(12) ?
S4 C49 . 1.7848(12) ?
N1 C8 . 1.4630(16) ?
N1 C9 . 1.4632(16) ?
N1 C7 . 1.4666(16) ?
N2 C12 . 1.4534(16) ?
N2 C11 . 1.4581(15) ?
N2 C10 . 1.4650(14) ?
N3 C35 . 1.4670(18) ?
N3 C36 . 1.4675(17) ?
N3 C37 . 1.4690(16) ?
N4 C40 . 1.4519(16) ?
N4 C39 . 1.4554(16) ?
N4 C38 . 1.4670(14) ?
C1 C6 . 1.3995(16) ?
C1 C2 . 1.4123(16) ?
C2 C3 . 1.3901(17) ?
C2 C7 . 1.5057(17) ?
C3 C4 . 1.3942(18) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.3889(17) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.4026(15) ?
C5 H5 . 0.950000 ?
C6 C10 . 1.5122(16) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 C18 . 1.4041(16) ?
C13 C14 . 1.4095(16) ?
C14 C15 . 1.3955(18) ?
C14 C19 . 1.5050(17) ?
C15 C16 . 1.3878(19) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.3862(18) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.3924(16) ?
C17 H17 . 0.950000 ?
C18 C20 . 1.5022(17) ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C21 C26 . 1.4068(17) ?
C21 C22 . 1.4077(16) ?
C22 C23 . 1.3901(18) ?
C22 C27 . 1.4999(19) ?
C23 C24 . 1.390(2) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.389(2) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.3925(17) ?
C25 H25 . 0.950000 ?
C26 C28 . 1.5051(17) ?
C27 H27A . 0.980000 ?
C27 H27B . 0.980000 ?
C27 H27C . 0.980000 ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 C34 . 1.4012(16) ?
C29 C30 . 1.4092(16) ?
C30 C31 . 1.3909(17) ?
C30 C35 . 1.5100(18) ?
C31 C32 . 1.3898(19) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.3902(17) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.4021(16) ?
C33 H33 . 0.950000 ?
C34 C38 . 1.5134(16) ?
C35 H35A . 0.990000 ?
C35 H35B . 0.990000 ?
C36 H36A . 0.980000 ?
C36 H36B . 0.980000 ?
C36 H36C . 0.980000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
C39 H39A . 0.980000 ?
C39 H39B . 0.980000 ?
C39 H39C . 0.980000 ?
C40 H40A . 0.980000 ?
C40 H40B . 0.980000 ?
C40 H40C . 0.980000 ?
C41 C42 . 1.4061(17) ?
C41 C46 . 1.4076(16) ?
C42 C43 . 1.3949(18) ?
C42 C47 . 1.5057(18) ?
C43 C44 . 1.3885(19) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.3852(19) ?
C44 H44 . 0.950000 ?
C45 C46 . 1.3943(16) ?
C45 H45 . 0.950000 ?
C46 C48 . 1.5023(17) ?
C47 H47A . 0.980000 ?
C47 H47B . 0.980000 ?
C47 H47C . 0.980000 ?
C48 H48A . 0.980000 ?
C48 H48B . 0.980000 ?
C48 H48C . 0.980000 ?
C49 C50 . 1.4035(18) ?
C49 C54 . 1.4089(17) ?
C50 C51 . 1.3943(17) ?
C50 C55 . 1.4990(18) ?
C51 C52 . 1.387(2) ?
C51 H51 . 0.950000 ?
C52 C53 . 1.384(2) ?
C52 H52 . 0.950000 ?
C53 C54 . 1.393(2) ?
C53 H53 . 0.950000 ?
C54 C56 . 1.501(2) ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C56 H56A . 0.980000 ?
C56 H56B . 0.980000 ?
C56 H56C . 0.980000 ?

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 Sb1 S2 . . 90.08(3) ?
C1 Sb1 S1 . . 100.63(3) ?
S2 Sb1 S1 . . 98.603(11) ?
C29 Sb2 S4 . . 90.76(3) ?
C29 Sb2 S3 . . 99.72(3) ?
S4 Sb2 S3 . . 99.468(11) ?
C13 S1 Sb1 . . 95.49(4) ?
C21 S2 Sb1 . . 102.34(4) ?
C41 S3 Sb2 . . 95.59(4) ?
C49 S4 Sb2 . . 102.21(4) ?
C8 N1 C9 . . 110.70(10) ?
C8 N1 C7 . . 111.57(10) ?
C9 N1 C7 . . 110.01(10) ?
C12 N2 C11 . . 109.58(10) ?
C12 N2 C10 . . 110.26(9) ?
C11 N2 C10 . . 110.62(9) ?
C35 N3 C36 . . 110.43(11) ?
C35 N3 C37 . . 111.68(11) ?
C36 N3 C37 . . 110.82(11) ?
C40 N4 C39 . . 110.18(10) ?
C40 N4 C38 . . 110.12(10) ?
C39 N4 C38 . . 110.82(9) ?
C6 C1 C2 . . 119.01(10) ?
C6 C1 Sb1 . . 126.94(8) ?
C2 C1 Sb1 . . 113.93(8) ?
C3 C2 C1 . . 120.85(11) ?
C3 C2 C7 . . 119.40(11) ?
C1 C2 C7 . . 119.68(10) ?
C2 C3 C4 . . 120.00(11) ?
C2 C3 H3 . . 120.000000 ?
C4 C3 H3 . . 120.000000 ?
C5 C4 C3 . . 119.42(11) ?
C5 C4 H4 . . 120.300000 ?
C3 C4 H4 . . 120.300000 ?
C4 C5 C6 . . 121.37(11) ?
C4 C5 H5 . . 119.300000 ?
C6 C5 H5 . . 119.300000 ?
C1 C6 C5 . . 119.33(10) ?
C1 C6 C10 . . 124.65(10) ?
C5 C6 C10 . . 115.98(10) ?
N1 C7 C2 . . 110.37(10) ?
N1 C7 H7A . . 109.600000 ?
C2 C7 H7A . . 109.600000 ?
N1 C7 H7B . . 109.600000 ?
C2 C7 H7B . . 109.600000 ?
H7A C7 H7B . . 108.100000 ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 C6 . . 111.92(9) ?
N2 C10 H10A . . 109.200000 ?
C6 C10 H10A . . 109.200000 ?
N2 C10 H10B . . 109.200000 ?
C6 C10 H10B . . 109.200000 ?
H10A C10 H10B . . 107.900000 ?
N2 C11 H11A . . 109.500000 ?
N2 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
N2 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
N2 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
N2 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C18 C13 C14 . . 120.58(11) ?
C18 C13 S1 . . 119.80(9) ?
C14 C13 S1 . . 119.57(9) ?
C15 C14 C13 . . 118.64(11) ?
C15 C14 C19 . . 119.39(12) ?
C13 C14 C19 . . 121.97(12) ?
C16 C15 C14 . . 121.34(12) ?
C16 C15 H15 . . 119.300000 ?
C14 C15 H15 . . 119.300000 ?
C17 C16 C15 . . 119.11(12) ?
C17 C16 H16 . . 120.400000 ?
C15 C16 H16 . . 120.400000 ?
C16 C17 C18 . . 121.69(12) ?
C16 C17 H17 . . 119.200000 ?
C18 C17 H17 . . 119.200000 ?
C17 C18 C13 . . 118.60(11) ?
C17 C18 C20 . . 119.05(11) ?
C13 C18 C20 . . 122.33(11) ?
C14 C19 H19A . . 109.500000 ?
C14 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C14 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C18 C20 H20A . . 109.500000 ?
C18 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C18 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
C26 C21 C22 . . 120.84(11) ?
C26 C21 S2 . . 119.03(9) ?
C22 C21 S2 . . 119.95(9) ?
C23 C22 C21 . . 118.64(12) ?
C23 C22 C27 . . 119.06(12) ?
C21 C22 C27 . . 122.29(11) ?
C24 C23 C22 . . 121.42(13) ?
C24 C23 H23 . . 119.300000 ?
C22 C23 H23 . . 119.300000 ?
C25 C24 C23 . . 119.10(12) ?
C25 C24 H24 . . 120.500000 ?
C23 C24 H24 . . 120.500000 ?
C24 C25 C26 . . 121.62(13) ?
C24 C25 H25 . . 119.200000 ?
C26 C25 H25 . . 119.200000 ?
C25 C26 C21 . . 118.36(11) ?
C25 C26 C28 . . 118.99(12) ?
C21 C26 C28 . . 122.63(11) ?
C22 C27 H27A . . 109.500000 ?
C22 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
C22 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C26 C28 H28A . . 109.500000 ?
C26 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C26 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C34 C29 C30 . . 119.06(11) ?
C34 C29 Sb2 . . 127.42(8) ?
C30 C29 Sb2 . . 113.46(8) ?
C31 C30 C29 . . 120.86(12) ?
C31 C30 C35 . . 119.79(11) ?
C29 C30 C35 . . 119.23(11) ?
C32 C31 C30 . . 119.89(11) ?
C32 C31 H31 . . 120.100000 ?
C30 C31 H31 . . 120.100000 ?
C31 C32 C33 . . 119.72(11) ?
C31 C32 H32 . . 120.100000 ?
C33 C32 H32 . . 120.100000 ?
C32 C33 C34 . . 121.11(12) ?
C32 C33 H33 . . 119.400000 ?
C34 C33 H33 . . 119.400000 ?
C29 C34 C33 . . 119.31(11) ?
C29 C34 C38 . . 124.31(10) ?
C33 C34 C38 . . 116.24(10) ?
N3 C35 C30 . . 109.89(10) ?
N3 C35 H35A . . 109.700000 ?
C30 C35 H35A . . 109.700000 ?
N3 C35 H35B . . 109.700000 ?
C30 C35 H35B . . 109.700000 ?
H35A C35 H35B . . 108.200000 ?
N3 C36 H36A . . 109.500000 ?
N3 C36 H36B . . 109.500000 ?
H36A C36 H36B . . 109.500000 ?
N3 C36 H36C . . 109.500000 ?
H36A C36 H36C . . 109.500000 ?
H36B C36 H36C . . 109.500000 ?
N3 C37 H37A . . 109.500000 ?
N3 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
N3 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
N4 C38 C34 . . 112.47(9) ?
N4 C38 H38A . . 109.100000 ?
C34 C38 H38A . . 109.100000 ?
N4 C38 H38B . . 109.100000 ?
C34 C38 H38B . . 109.100000 ?
H38A C38 H38B . . 107.800000 ?
N4 C39 H39A . . 109.500000 ?
N4 C39 H39B . . 109.500000 ?
H39A C39 H39B . . 109.500000 ?
N4 C39 H39C . . 109.500000 ?
H39A C39 H39C . . 109.500000 ?
H39B C39 H39C . . 109.500000 ?
N4 C40 H40A . . 109.500000 ?
N4 C40 H40B . . 109.500000 ?
H40A C40 H40B . . 109.500000 ?
N4 C40 H40C . . 109.500000 ?
H40A C40 H40C . . 109.500000 ?
H40B C40 H40C . . 109.500000 ?
C42 C41 C46 . . 120.86(11) ?
C42 C41 S3 . . 119.28(9) ?
C46 C41 S3 . . 119.82(9) ?
C43 C42 C41 . . 118.84(11) ?
C43 C42 C47 . . 119.39(12) ?
C41 C42 C47 . . 121.77(11) ?
C44 C43 C42 . . 121.04(12) ?
C44 C43 H43 . . 119.500000 ?
C42 C43 H43 . . 119.500000 ?
C45 C44 C43 . . 119.28(12) ?
C45 C44 H44 . . 120.400000 ?
C43 C44 H44 . . 120.400000 ?
C44 C45 C46 . . 121.89(12) ?
C44 C45 H45 . . 119.100000 ?
C46 C45 H45 . . 119.100000 ?
C45 C46 C41 . . 118.08(11) ?
C45 C46 C48 . . 119.74(11) ?
C41 C46 C48 . . 122.18(11) ?
C42 C47 H47A . . 109.500000 ?
C42 C47 H47B . . 109.500000 ?
H47A C47 H47B . . 109.500000 ?
C42 C47 H47C . . 109.500000 ?
H47A C47 H47C . . 109.500000 ?
H47B C47 H47C . . 109.500000 ?
C46 C48 H48A . . 109.500000 ?
C46 C48 H48B . . 109.500000 ?
H48A C48 H48B . . 109.500000 ?
C46 C48 H48C . . 109.500000 ?
H48A C48 H48C . . 109.500000 ?
H48B C48 H48C . . 109.500000 ?
C50 C49 C54 . . 120.99(12) ?
C50 C49 S4 . . 118.54(9) ?
C54 C49 S4 . . 120.37(10) ?
C51 C50 C49 . . 118.81(12) ?
C51 C50 C55 . . 118.93(13) ?
C49 C50 C55 . . 122.26(11) ?
C52 C51 C50 . . 120.85(15) ?
C52 C51 H51 . . 119.600000 ?
C50 C51 H51 . . 119.600000 ?
C53 C52 C51 . . 119.66(14) ?
C53 C52 H52 . . 120.200000 ?
C51 C52 H52 . . 120.200000 ?
C52 C53 C54 . . 121.61(13) ?
C52 C53 H53 . . 119.200000 ?
C54 C53 H53 . . 119.200000 ?
C53 C54 C49 . . 118.07(14) ?
C53 C54 C56 . . 120.18(13) ?
C49 C54 C56 . . 121.75(13) ?
C50 C55 H55A . . 109.500000 ?
C50 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
C50 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
C54 C56 H56A . . 109.500000 ?
C54 C56 H56B . . 109.500000 ?
H56A C56 H56B . . 109.500000 ?
C54 C56 H56C . . 109.500000 ?
H56A C56 H56C . . 109.500000 ?
H56B C56 H56C . . 109.500000 ?

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 . . . . 1.13(17) ?
Sb1 C1 C2 C3 . . . . 177.37(9) ?
C6 C1 C2 C7 . . . . -175.64(10) ?
Sb1 C1 C2 C7 . . . . 0.59(14) ?
C1 C2 C3 C4 . . . . -1.28(18) ?
C7 C2 C3 C4 . . . . 175.50(11) ?
C2 C3 C4 C5 . . . . 0.18(19) ?
C3 C4 C5 C6 . . . . 1.09(18) ?
C2 C1 C6 C5 . . . . 0.12(16) ?
Sb1 C1 C6 C5 . . . . -175.58(8) ?
C2 C1 C6 C10 . . . . 177.65(10) ?
Sb1 C1 C6 C10 . . . . 1.95(16) ?
C4 C5 C6 C1 . . . . -1.23(17) ?
C4 C5 C6 C10 . . . . -178.97(11) ?
C8 N1 C7 C2 . . . . 64.15(13) ?
C9 N1 C7 C2 . . . . -172.59(10) ?
C3 C2 C7 N1 . . . . -127.58(12) ?
C1 C2 C7 N1 . . . . 49.24(15) ?
C12 N2 C10 C6 . . . . 170.88(10) ?
C11 N2 C10 C6 . . . . -67.74(12) ?
C1 C6 C10 N2 . . . . 135.26(11) ?
C5 C6 C10 N2 . . . . -47.13(13) ?
Sb1 S1 C13 C18 . . . . -99.54(9) ?
Sb1 S1 C13 C14 . . . . 82.98(9) ?
C18 C13 C14 C15 . . . . -1.68(17) ?
S1 C13 C14 C15 . . . . 175.78(9) ?
C18 C13 C14 C19 . . . . 178.78(11) ?
S1 C13 C14 C19 . . . . -3.76(16) ?
C13 C14 C15 C16 . . . . 0.13(18) ?
C19 C14 C15 C16 . . . . 179.69(12) ?
C14 C15 C16 C17 . . . . 1.10(19) ?
C15 C16 C17 C18 . . . . -0.80(19) ?
C16 C17 C18 C13 . . . . -0.71(18) ?
C16 C17 C18 C20 . . . . 178.19(11) ?
C14 C13 C18 C17 . . . . 1.96(17) ?
S1 C13 C18 C17 . . . . -175.50(9) ?
C14 C13 C18 C20 . . . . -176.90(11) ?
S1 C13 C18 C20 . . . . 5.65(16) ?
Sb1 S2 C21 C26 . . . . 106.40(9) ?
Sb1 S2 C21 C22 . . . . -78.56(10) ?
C26 C21 C22 C23 . . . . 0.14(19) ?
S2 C21 C22 C23 . . . . -174.81(10) ?
C26 C21 C22 C27 . . . . 178.46(12) ?
S2 C21 C22 C27 . . . . 3.52(17) ?
C21 C22 C23 C24 . . . . 1.4(2) ?
C27 C22 C23 C24 . . . . -176.94(14) ?
C22 C23 C24 C25 . . . . -2.0(2) ?
C23 C24 C25 C26 . . . . 1.0(2) ?
C24 C25 C26 C21 . . . . 0.49(19) ?
C24 C25 C26 C28 . . . . 179.37(13) ?
C22 C21 C26 C25 . . . . -1.08(18) ?
S2 C21 C26 C25 . . . . 173.91(9) ?
C22 C21 C26 C28 . . . . -179.92(12) ?
S2 C21 C26 C28 . . . . -4.93(16) ?
C34 C29 C30 C31 . . . . -2.39(18) ?
Sb2 C29 C30 C31 . . . . -179.91(9) ?
C34 C29 C30 C35 . . . . 173.55(11) ?
Sb2 C29 C30 C35 . . . . -3.97(14) ?
C29 C30 C31 C32 . . . . 1.48(19) ?
C35 C30 C31 C32 . . . . -174.44(12) ?
C30 C31 C32 C33 . . . . 0.63(19) ?
C31 C32 C33 C34 . . . . -1.82(19) ?
C30 C29 C34 C33 . . . . 1.21(17) ?
Sb2 C29 C34 C33 . . . . 178.34(8) ?
C30 C29 C34 C38 . . . . -174.26(11) ?
Sb2 C29 C34 C38 . . . . 2.87(17) ?
C32 C33 C34 C29 . . . . 0.88(17) ?
C32 C33 C34 C38 . . . . 176.71(11) ?
C36 N3 C35 C30 . . . . 170.81(10) ?
C37 N3 C35 C30 . . . . -65.40(13) ?
C31 C30 C35 N3 . . . . 130.85(12) ?
C29 C30 C35 N3 . . . . -45.14(15) ?
C40 N4 C38 C34 . . . . -165.84(10) ?
C39 N4 C38 C34 . . . . 72.00(12) ?
C29 C34 C38 N4 . . . . -141.03(11) ?
C33 C34 C38 N4 . . . . 43.37(14) ?
Sb2 S3 C41 C42 . . . . -85.47(9) ?
Sb2 S3 C41 C46 . . . . 96.81(9) ?
C46 C41 C42 C43 . . . . 0.09(18) ?
S3 C41 C42 C43 . . . . -177.62(9) ?
C46 C41 C42 C47 . . . . 179.25(11) ?
S3 C41 C42 C47 . . . . 1.55(16) ?
C41 C42 C43 C44 . . . . 0.81(19) ?
C47 C42 C43 C44 . . . . -178.37(12) ?
C42 C43 C44 C45 . . . . -0.8(2) ?
C43 C44 C45 C46 . . . . -0.1(2) ?
C44 C45 C46 C41 . . . . 0.92(18) ?
C44 C45 C46 C48 . . . . -178.51(12) ?
C42 C41 C46 C45 . . . . -0.93(17) ?
S3 C41 C46 C45 . . . . 176.76(9) ?
C42 C41 C46 C48 . . . . 178.49(11) ?
S3 C41 C46 C48 . . . . -3.82(16) ?
Sb2 S4 C49 C50 . . . . -105.27(9) ?
Sb2 S4 C49 C54 . . . . 78.42(10) ?
C54 C49 C50 C51 . . . . 0.01(18) ?
S4 C49 C50 C51 . . . . -176.28(10) ?
C54 C49 C50 C55 . . . . 179.53(12) ?
S4 C49 C50 C55 . . . . 3.24(16) ?
C49 C50 C51 C52 . . . . -0.6(2) ?
C55 C50 C51 C52 . . . . 179.82(13) ?
C50 C51 C52 C53 . . . . 0.2(2) ?
C51 C52 C53 C54 . . . . 0.9(2) ?
C52 C53 C54 C49 . . . . -1.5(2) ?
C52 C53 C54 C56 . . . . 177.66(14) ?
C50 C49 C54 C53 . . . . 1.03(18) ?
S4 C49 C54 C53 . . . . 177.25(10) ?
C50 C49 C54 C56 . . . . -178.10(12) ?
S4 C49 C54 C56 . . . . -1.88(17) ?

