# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1532637'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H72 Bi2 N18 S12'
_chemical_formula_weight         1848.03

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4912(12)
_cell_length_b                   12.5300(11)
_cell_length_c                   12.6180(15)
_cell_angle_alpha                103.392(9)
_cell_angle_beta                 103.411(9)
_cell_angle_gamma                109.806(9)
_cell_volume                     1700.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12032
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    5.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            12018
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             9482
_reflns_number_gt                6211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9482
_refine_ls_number_parameters     410
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.94825(3) 0.95122(3) 0.83410(3) 0.03573(13) Uani 1 1 d . . . . .
S11 S 0.8877(2) 1.1039(2) 0.7228(2) 0.0399(6) Uani 1 1 d . . . . .
S13 S 1.0864(2) 1.0283(2) 0.7038(2) 0.0376(5) Uani 1 1 d . . . . .
C21 C 1.0028(9) 1.1090(8) 0.6696(7) 0.0315(19) Uani 1 1 d . . . . .
N22 N 1.0319(8) 1.1769(8) 0.6048(7) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.9632(9) 1.2393(10) 0.5603(9) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.889602 1.218343 0.579339 0.050 Uiso 1 1 calc R U . . .
H23B H 0.940634 1.213560 0.476597 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0350(9) 1.3729(10) 0.6101(9) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.991741 1.411180 0.569896 0.051 Uiso 1 1 calc R U . . .
H24B H 1.042105 1.400339 0.690959 0.051 Uiso 1 1 calc R U . . .
N25 N 1.1569(7) 1.4112(8) 0.6016(6) 0.0360(18) Uani 1 1 d . . . . .
C26 C 1.2206(9) 1.3342(10) 0.6255(8) 0.039(2) Uani 1 1 d . . . . .
H26A H 1.252983 1.353453 0.708632 0.047 Uiso 1 1 calc R U . . .
H26B H 1.288151 1.352398 0.597085 0.047 Uiso 1 1 calc R U . . .
C27 C 1.1403(9) 1.2020(9) 0.5706(9) 0.040(2) Uani 1 1 d . . . . .
H27A H 1.117200 1.179000 0.487013 0.048 Uiso 1 1 calc R U . . .
H27B H 1.183137 1.155726 0.595864 0.048 Uiso 1 1 calc R U . . .
C31 C 1.2283(9) 1.5345(10) 0.6376(8) 0.038(2) Uani 1 1 d . . . . .
C32 C 1.1803(9) 1.6196(10) 0.6577(9) 0.043(2) Uani 1 1 d . . . . .
H32 H 1.098741 1.595760 0.649004 0.051 Uiso 1 1 calc R U . . .
C33 C 1.2548(11) 1.7380(11) 0.6903(11) 0.059(3) Uani 1 1 d . . . . .
H33 H 1.222596 1.794953 0.701423 0.071 Uiso 1 1 calc R U . . .
C34 C 1.3743(12) 1.7757(13) 0.7069(11) 0.067(4) Uani 1 1 d . . . . .
H34 H 1.426053 1.856925 0.731170 0.080 Uiso 1 1 calc R U . . .
C35 C 1.4150(11) 1.6834(11) 0.6850(10) 0.052(3) Uani 1 1 d . . . . .
H35 H 1.496455 1.705959 0.693873 0.062 Uiso 1 1 calc R U . . .
N36 N 1.3455(8) 1.5667(9) 0.6527(8) 0.049(2) Uani 1 1 d . . . . .
S41 S 0.7463(2) 0.7748(2) 0.6699(2) 0.0387(6) Uani 1 1 d . . . . .
S43 S 0.9679(2) 0.7340(2) 0.7425(2) 0.0375(5) Uani 1 1 d . . . . .
C42 C 0.8142(9) 0.6759(10) 0.6838(8) 0.037(2) Uani 1 1 d . . . . .
N44 N 0.7453(7) 0.5588(8) 0.6515(6) 0.0361(18) Uani 1 1 d . . . . .
C45 C 0.7973(9) 0.4704(9) 0.6639(8) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.884683 0.509321 0.686586 0.047 Uiso 1 1 calc R U . . .
H45B H 0.766757 0.405497 0.590590 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7627(10) 0.4210(13) 0.7542(12) 0.061(3) Uani 1 1 d . . . . .
H46A H 0.791626 0.358838 0.758570 0.074 Uiso 1 1 calc R U . . .
H46B H 0.802154 0.484931 0.828958 0.074 Uiso 1 1 calc R U . . .
N47 N 0.6338(9) 0.3708(11) 0.7307(12) 0.076(4) Uani 1 1 d . . . . .
C48 C 0.5822(10) 0.4550(12) 0.7142(12) 0.066(4) Uani 1 1 d . . . . .
H48A H 0.611844 0.521009 0.786594 0.079 Uiso 1 1 calc R U . . .
H48B H 0.494904 0.415015 0.692117 0.079 Uiso 1 1 calc R U . . .
C49 C 0.6144(8) 0.5053(10) 0.6203(9) 0.043(2) Uani 1 1 d . . . . .
H49A H 0.578384 0.440939 0.545897 0.052 Uiso 1 1 calc R U . . .
H49B H 0.583281 0.565612 0.614213 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5642(11) 0.2487(12) 0.6827(12) 0.062(3) Uani 1 1 d . U . . .
N56 N 0.4454(9) 0.2108(12) 0.6196(11) 0.069(3) Uani 1 1 d . . . . .
C55 C 0.3794(12) 0.0945(16) 0.5807(14) 0.082(5) Uani 1 1 d . . . . .
H55 H 0.298125 0.070128 0.539482 0.098 Uiso 1 1 calc R U . . .
C54 C 0.4138(13) 0.0027(15) 0.5924(13) 0.078(4) Uani 1 1 d . . . . .
H54 H 0.360152 -0.078251 0.563201 0.094 Uiso 1 1 calc R U . . .
C53 C 0.5388(12) 0.0440(15) 0.6531(14) 0.084(5) Uani 1 1 d . . . . .
H53 H 0.570965 -0.011339 0.663601 0.101 Uiso 1 1 calc R U . . .
C52 C 0.6106(12) 0.1611(14) 0.6952(15) 0.083(5) Uani 1 1 d . . . . .
H52 H 0.692716 0.186476 0.733515 0.100 Uiso 1 1 calc R U . . .
C72 C 0.7633(9) 0.8784(9) 0.9892(9) 0.040(2) Uani 1 1 d . . . . .
S71 S 0.8046(3) 1.0199(2) 0.9792(3) 0.0511(7) Uani 1 1 d . . . . .
S73 S 0.8552(2) 0.8050(2) 0.9773(2) 0.0364(5) Uani 1 1 d . . . . .
N74 N 0.6613(10) 0.8274(9) 1.0094(13) 0.086(4) Uani 1 1 d D . . . .
C75A C 0.5758(17) 0.8800(19) 1.001(2) 0.045(5) Uiso 0.5 1 d D . P A 1
H75A H 0.553507 0.883648 0.923210 0.054 Uiso 0.5 1 calc R U P A 1
H75B H 0.617457 0.962506 1.053791 0.054 Uiso 0.5 1 calc R U P A 1
C76A C 0.466(2) 0.825(2) 1.023(2) 0.062(6) Uiso 0.5 1 d D . P A 1
H76A H 0.399683 0.782086 0.949595 0.075 Uiso 0.5 1 calc R U P A 1
H76B H 0.449101 0.888186 1.067319 0.075 Uiso 0.5 1 calc R U P A 1
N77A N 0.4727(13) 0.7365(14) 1.0902(14) 0.040(4) Uiso 0.5 1 d D . P A 1
C78A C 0.5571(17) 0.6807(18) 1.0909(18) 0.042(5) Uiso 0.5 1 d D . P A 1
H78A H 0.583106 0.673757 1.166650 0.050 Uiso 0.5 1 calc R U P A 1
H78B H 0.514407 0.599597 1.034954 0.050 Uiso 0.5 1 calc R U P A 1
C79A C 0.658(2) 0.739(2) 1.067(2) 0.070(7) Uiso 0.5 1 d D . P A 1
H79A H 0.674039 0.677488 1.019142 0.084 Uiso 0.5 1 calc R U P A 1
H79B H 0.724908 0.778823 1.139166 0.084 Uiso 0.5 1 calc R U P A 1
C75B C 0.616(2) 0.9082(19) 1.070(2) 0.058(6) Uiso 0.5 1 d D . P A 2
H75C H 0.682855 0.972178 1.134847 0.070 Uiso 0.5 1 calc R U P A 2
H75D H 0.585437 0.945210 1.017363 0.070 Uiso 0.5 1 calc R U P A 2
C76B C 0.5245(19) 0.8545(16) 1.1110(17) 0.047(5) Uiso 0.5 1 d D . P A 2
H76C H 0.475359 0.899825 1.116344 0.057 Uiso 0.5 1 calc R U P A 2
H76D H 0.559374 0.852865 1.187406 0.057 Uiso 0.5 1 calc R U P A 2
N77B N 0.4476(15) 0.7270(15) 1.0267(18) 0.059(5) Uiso 0.5 1 d D . P A 2
C78B C 0.5024(18) 0.6474(19) 1.001(2) 0.051(5) Uiso 0.5 1 d D . P A 2
H78C H 0.517867 0.618286 1.064933 0.062 Uiso 0.5 1 calc R U P A 2
H78D H 0.444912 0.578406 0.933350 0.062 Uiso 0.5 1 calc R U P A 2
C79B C 0.6094(16) 0.6935(13) 0.9789(16) 0.035(4) Uiso 0.5 1 d D . P A 2
H79C H 0.595012 0.656770 0.897413 0.043 Uiso 0.5 1 calc R U P A 2
H79D H 0.668213 0.671552 1.022890 0.043 Uiso 0.5 1 calc R U P A 2
C84 C 0.0987(16) 0.5088(16) 0.9227(10) 0.076(4) Uani 1 1 d . . . . .
H84 H 0.017203 0.456440 0.894314 0.091 Uiso 1 1 calc R U . . .
C85 C 0.1863(16) 0.4653(15) 0.9307(11) 0.071(4) Uani 1 1 d . . . . .
H85 H 0.162239 0.382307 0.903949 0.085 Uiso 1 1 calc R U . . .
N86 N 0.3042(13) 0.5366(11) 0.9751(12) 0.076(4) Uani 1 1 d . . . . .
C81 C 0.3367(13) 0.6561(11) 1.0124(14) 0.090(6) Uani 1 1 d D . . . .
C82 C 0.2498(18) 0.7052(15) 1.0005(15) 0.083(5) Uani 1 1 d . . . . .
H82 H 0.273931 0.788225 1.022681 0.099 Uiso 1 1 calc R U . . .
C83 C 0.1342(19) 0.6316(17) 0.9576(12) 0.087(6) Uani 1 1 d . . . . .
H83 H 0.076212 0.662887 0.950918 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S41 2.687(3) . ?
Bi1 S13 2.746(2) . ?
Bi1 S43 2.816(3) . ?
Bi1 S11 2.817(2) . ?
Bi1 S73 3.006(2) . ?
Bi1 S71 3.025(3) . ?
Bi1 S73 3.140(3) 2_777 ?
Bi1 S71 3.269(3) 2_777 ?
Bi1 Bi1 3.8393(9) 2_777 ?
S11 C21 1.711(9) . ?
S13 C21 1.734(10) . ?
C21 N22 1.332(11) . ?
N22 C23 1.447(12) . ?
N22 C27 1.471(12) . ?
C23 C24 1.495(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N25 1.472(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N25 C31 1.393(13) . ?
N25 C26 1.483(12) . ?
C26 C27 1.500(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C31 N36 1.334(12) . ?
C31 C32 1.393(14) . ?
C32 C33 1.357(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.351(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.411(18) . ?
C34 H34 0.9300 . ?
C35 N36 1.326(15) . ?
C35 H35 0.9300 . ?
S41 C42 1.741(10) . ?
S43 C42 1.706(10) . ?
C42 N44 1.328(13) . ?
N44 C49 1.453(12) . ?
N44 C45 1.482(12) . ?
C45 C46 1.498(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N47 1.442(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
N47 C51 1.374(17) . ?
N47 C48 1.440(16) . ?
C48 C49 1.536(16) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 N56 1.364(15) . ?
C51 C52 1.426(18) . ?
N56 C55 1.309(19) . ?
C55 C54 1.38(2) . ?
C55 H55 0.9300 . ?
C54 C53 1.417(18) . ?
C54 H54 0.9300 . ?
C53 C52 1.329(19) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C72 N74 1.332(13) . ?
C72 S73 1.708(11) . ?
C72 S71 1.715(10) . ?
N74 C75A 1.429(16) . ?
N74 C79A 1.449(17) . ?
N74 C75B 1.473(16) . ?
N74 C79B 1.494(15) . ?
C75A C76A 1.433(17) . ?
C75A H75A 0.9700 . ?
C75A H75B 0.9700 . ?
C76A N77A 1.563(17) . ?
C76A H76A 0.9700 . ?
C76A H76B 0.9700 . ?
N77A C78A 1.448(16) . ?
N77A C81 1.573(16) . ?
C78A C79A 1.367(17) . ?
C78A H78A 0.9700 . ?
C78A H78B 0.9700 . ?
C79A H79A 0.9700 . ?
C79A H79B 0.9700 . ?
C75B C76B 1.389(17) . ?
C75B H75C 0.9700 . ?
C75B H75D 0.9700 . ?
C76B N77B 1.519(17) . ?
C76B H76C 0.9700 . ?
C76B H76D 0.9700 . ?
N77B C81 1.310(15) . ?
N77B C78B 1.410(17) . ?
C78B C79B 1.384(16) . ?
C78B H78C 0.9700 . ?
C78B H78D 0.9700 . ?
C79B H79C 0.9700 . ?
C79B H79D 0.9700 . ?
C84 C85 1.37(2) . ?
C84 C83 1.38(2) . ?
C84 H84 0.9300 . ?
C85 N86 1.33(2) . ?
C85 H85 0.9300 . ?
N86 C81 1.342(17) . ?
C81 C82 1.414(19) . ?
C82 C83 1.32(2) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S41 Bi1 S13 101.54(8) . . ?
S41 Bi1 S43 65.05(7) . . ?
S13 Bi1 S43 82.67(7) . . ?
S41 Bi1 S11 84.91(8) . . ?
S13 Bi1 S11 64.75(7) . . ?
S43 Bi1 S11 130.19(7) . . ?
S41 Bi1 S73 80.41(7) . . ?
S13 Bi1 S73 156.40(7) . . ?
S43 Bi1 S73 76.85(7) . . ?
S11 Bi1 S73 138.47(7) . . ?
S41 Bi1 S71 91.53(8) . . ?
S13 Bi1 S71 143.67(7) . . ?
S43 Bi1 S71 133.15(7) . . ?
S11 Bi1 S71 83.14(7) . . ?
S73 Bi1 S71 58.85(7) . . ?
S41 Bi1 S73 165.53(7) . 2_777 ?
S13 Bi1 S73 81.33(7) . 2_777 ?
S43 Bi1 S73 129.38(7) . 2_777 ?
S11 Bi1 S73 83.56(7) . 2_777 ?
S73 Bi1 S73 102.72(6) . 2_777 ?
S71 Bi1 S73 78.47(7) . 2_777 ?
S41 Bi1 S71 138.79(7) . 2_777 ?
S13 Bi1 S71 87.27(7) . 2_777 ?
S43 Bi1 S71 76.54(7) . 2_777 ?
S11 Bi1 S71 133.73(7) . 2_777 ?
S73 Bi1 S71 76.74(7) . 2_777 ?
S71 Bi1 S71 104.94(7) . 2_777 ?
S73 Bi1 S71 55.04(6) 2_777 2_777 ?
S41 Bi1 Bi1 131.41(5) . 2_777 ?
S13 Bi1 Bi1 126.46(6) . 2_777 ?
S43 Bi1 Bi1 109.92(5) . 2_777 ?
S11 Bi1 Bi1 119.63(6) . 2_777 ?
S73 Bi1 Bi1 52.92(5) . 2_777 ?
S71 Bi1 Bi1 55.35(7) . 2_777 ?
S73 Bi1 Bi1 49.80(4) 2_777 2_777 ?
S71 Bi1 Bi1 49.59(5) 2_777 2_777 ?
C21 S11 Bi1 86.8(3) . . ?
C21 S13 Bi1 88.7(3) . . ?
N22 C21 S11 121.1(7) . . ?
N22 C21 S13 119.2(7) . . ?
S11 C21 S13 119.7(5) . . ?
C21 N22 C23 125.0(8) . . ?
C21 N22 C27 124.8(8) . . ?
C23 N22 C27 110.1(7) . . ?
N22 C23 C24 111.1(8) . . ?
N22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N25 C24 C23 113.1(9) . . ?
N25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
N25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C31 N25 C24 117.8(8) . . ?
C31 N25 C26 116.5(8) . . ?
C24 N25 C26 115.5(8) . . ?
N25 C26 C27 113.0(8) . . ?
N25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N22 C27 C26 108.8(8) . . ?
N22 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
N22 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N36 C31 N25 116.3(9) . . ?
N36 C31 C32 121.7(10) . . ?
N25 C31 C32 122.0(9) . . ?
C33 C32 C31 118.7(10) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 122.1(12) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 115.3(13) . . ?
C33 C34 H34 122.3 . . ?
C35 C34 H34 122.3 . . ?
N36 C35 C34 124.7(11) . . ?
N36 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C35 N36 C31 117.5(10) . . ?
C42 S41 Bi1 87.8(3) . . ?
C42 S43 Bi1 84.3(4) . . ?
N44 C42 S43 122.2(8) . . ?
N44 C42 S41 119.4(7) . . ?
S43 C42 S41 118.4(6) . . ?
C42 N44 C49 125.2(8) . . ?
C42 N44 C45 122.0(8) . . ?
C49 N44 C45 111.9(8) . . ?
N44 C45 C46 108.9(8) . . ?
N44 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
N44 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N47 C46 C45 112.8(10) . . ?
N47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
N47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C51 N47 C48 120.6(10) . . ?
C51 N47 C46 121.7(12) . . ?
C48 N47 C46 112.5(10) . . ?
N47 C48 C49 111.4(11) . . ?
N47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
N47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N44 C49 C48 108.6(8) . . ?
N44 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
N44 C49 H49B 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.3 . . ?
N56 C51 N47 117.8(11) . . ?
N56 C51 C52 119.1(13) . . ?
N47 C51 C52 123.1(11) . . ?
C55 N56 C51 116.6(12) . . ?
N56 C55 C54 128.9(13) . . ?
N56 C55 H55 115.6 . . ?
C54 C55 H55 115.6 . . ?
C55 C54 C53 113.4(15) . . ?
C55 C54 H54 123.3 . . ?
C53 C54 H54 123.3 . . ?
C52 C53 C54 120.5(14) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C52 C51 121.3(13) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
N74 C72 S73 120.2(7) . . ?
N74 C72 S71 119.8(8) . . ?
S73 C72 S71 120.0(6) . . ?
C72 S71 Bi1 86.7(4) . . ?
C72 S71 Bi1 78.4(3) . 2_777 ?
Bi1 S71 Bi1 75.06(6) . 2_777 ?
C72 S73 Bi1 87.4(3) . . ?
C72 S73 Bi1 82.4(4) . 2_777 ?
Bi1 S73 Bi1 77.28(6) . 2_777 ?
C72 N74 C75A 119.7(10) . . ?
C72 N74 C79A 116.0(12) . . ?
C75A N74 C79A 122.5(14) . . ?
C72 N74 C75B 117.4(11) . . ?
C72 N74 C79B 116.9(10) . . ?
C75B N74 C79B 125.4(12) . . ?
N74 C75A C76A 119.8(16) . . ?
N74 C75A H75A 107.4 . . ?
C76A C75A H75A 107.4 . . ?
N74 C75A H75B 107.4 . . ?
C76A C75A H75B 107.4 . . ?
H75A C75A H75B 106.9 . . ?
C75A C76A N77A 112.4(17) . . ?
C75A C76A H76A 109.1 . . ?
N77A C76A H76A 109.1 . . ?
C75A C76A H76B 109.1 . . ?
N77A C76A H76B 109.1 . . ?
H76A C76A H76B 107.9 . . ?
C78A N77A C76A 122.8(16) . . ?
C78A N77A C81 117.5(14) . . ?
C76A N77A C81 86.0(12) . . ?
C79A C78A N77A 116.1(17) . . ?
C79A C78A H78A 108.3 . . ?
N77A C78A H78A 108.3 . . ?
C79A C78A H78B 108.3 . . ?
N77A C78A H78B 108.3 . . ?
H78A C78A H78B 107.4 . . ?
C78A C79A N74 120.9(19) . . ?
C78A C79A H79A 107.1 . . ?
N74 C79A H79A 107.1 . . ?
C78A C79A H79B 107.1 . . ?
N74 C79A H79B 107.1 . . ?
H79A C79A H79B 106.8 . . ?
C76B C75B N74 115.8(17) . . ?
C76B C75B H75C 108.3 . . ?
N74 C75B H75C 108.3 . . ?
C76B C75B H75D 108.3 . . ?
N74 C75B H75D 108.3 . . ?
H75C C75B H75D 107.4 . . ?
C75B C76B N77B 107.7(16) . . ?
C75B C76B H76C 110.2 . . ?
N77B C76B H76C 110.2 . . ?
C75B C76B H76D 110.2 . . ?
N77B C76B H76D 110.2 . . ?
H76C C76B H76D 108.5 . . ?
C81 N77B C78B 104.1(14) . . ?
C81 N77B C76B 128.4(16) . . ?
C78B N77B C76B 119.7(18) . . ?
C79B C78B N77B 116.6(17) . . ?
C79B C78B H78C 108.1 . . ?
N77B C78B H78C 108.1 . . ?
C79B C78B H78D 108.1 . . ?
N77B C78B H78D 108.1 . . ?
H78C C78B H78D 107.3 . . ?
C78B C79B N74 113.3(15) . . ?
C78B C79B H79C 108.9 . . ?
N74 C79B H79C 108.9 . . ?
C78B C79B H79D 108.9 . . ?
N74 C79B H79D 108.9 . . ?
H79C C79B H79D 107.7 . . ?
C85 C84 C83 118.5(17) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
N86 C85 C84 123.0(15) . . ?
N86 C85 H85 118.5 . . ?
C84 C85 H85 118.5 . . ?
C85 N86 C81 117.4(12) . . ?
N77B C81 N86 118.0(13) . . ?
N77B C81 C82 117.2(14) . . ?
N86 C81 C82 121.6(15) . . ?
N86 C81 N77A 116.2(13) . . ?
C82 C81 N77A 121.3(14) . . ?
C83 C82 C81 119.0(14) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 120.4(15) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?

_refine_diff_density_max         4.458
_refine_diff_density_min         -3.274
_refine_diff_density_rms         0.258



# start Validation Reply Form 

_vrf_PLAT971_5                   
;             

     PROBLEM: Check Calcd Resid. Dens.  1.08A   From Bi1             4.47 eA-3  
     PROBLEM: Check Calcd Positive Resid. Density on       Bi1       2.54 eA-3  
     RESPONSE: and several others of this type. Due to the heavy atom Bi1

;

_vrf_PLAT342_5                   
; 
   PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02275 Ang.  
   RESPONSE: due to the presence of the heavy atom Bi1 in the structure

;

_vrf_PLAT910_5                   
; 

   PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
   RESPONSE: this will have no effect on the structure obtained

;


# end Validation Reply Form




####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1866021'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 Bi N9 S6'
_chemical_formula_weight         1158.34

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3316(9)
_cell_length_b                   15.2459(15)
_cell_length_c                   16.1179(14)
_cell_angle_alpha                101.351(8)
_cell_angle_beta                 103.308(8)
_cell_angle_gamma                104.784(8)
_cell_volume                     2521.6(4)
_cell_formula_units_Z            2

_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14899
_cell_measurement_theta_min      3.470
_cell_measurement_theta_max      27.500

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    3.787
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            14899
_diffrn_reflns_av_unetI/netI     0.1919
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             11220
_reflns_number_gt                5550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1122P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11220
_refine_ls_number_parameters     541
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.67256(4) 0.56346(3) 0.59298(3) 0.04809(19) Uani 1 1 d . . . . .
S11 S 0.6134(4) 0.7078(3) 0.7157(3) 0.0641(10) Uani 1 1 d . . . . .
C12 C 0.7346(13) 0.7013(10) 0.7895(10) 0.072(5) Uani 1 1 d . . . . .
S13 S 0.8281(3) 0.6305(3) 0.7568(2) 0.0644(10) Uani 1 1 d . . . . .
N14 N 0.7660(12) 0.7396(9) 0.8783(8) 0.074(4) Uani 1 1 d . . . . .
C21 C 0.8686(16) 0.7233(11) 0.9433(10) 0.076(4) Uani 1 1 d . . . . .
H21A H 0.870978 0.660037 0.921197 0.091 Uiso 1 1 calc R U . . .
H21B H 0.846936 0.726498 0.998353 0.091 Uiso 1 1 calc R U . . .
C22 C 1.0013(10) 0.7923(7) 0.9628(7) 0.079(5) Uani 1 1 d G . . . .
C23 C 1.0165(10) 0.8772(8) 0.9405(7) 0.080(5) Uani 1 1 d G . . . .
H23 H 0.945459 0.890658 0.910776 0.097 Uiso 1 1 calc R U . . .
N24 N 1.1377(12) 0.9419(7) 0.9626(8) 0.094(4) Uani 1 1 d G . . . .
C25 C 1.2438(9) 0.9217(10) 1.0071(8) 0.132(9) Uani 1 1 d G . . . .
H25 H 1.324894 0.965060 1.021898 0.158 Uiso 1 1 calc R U . . .
C26 C 1.2287(12) 0.8368(12) 1.0294(8) 0.128(9) Uani 1 1 d G . . . .
H26 H 1.299684 0.823354 1.059098 0.153 Uiso 1 1 calc R U . . .
C27 C 1.1075(15) 0.7721(8) 1.0072(8) 0.100(6) Uani 1 1 d G . . . .
H27 H 1.097360 0.715299 1.022137 0.119 Uiso 1 1 calc R U . . .
C31 C 0.6966(16) 0.8012(10) 0.9121(10) 0.074(4) Uani 1 1 d . . . . .
H31A H 0.643588 0.814859 0.863024 0.089 Uiso 1 1 calc R U . . .
H31B H 0.757187 0.860289 0.951036 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6110(14) 0.7525(10) 0.9640(8) 0.060(4) Uani 1 1 d . . . . .
C33 C 0.6124(14) 0.8049(11) 1.0458(9) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.667467 0.866380 1.070125 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5315(13) 0.7654(10) 1.0912(9) 0.068(4) Uani 1 1 d . . . . .
H34 H 0.529427 0.802791 1.143533 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4550(13) 0.6735(10) 1.0614(9) 0.061(4) Uani 1 1 d . . . . .
C36 C 0.4565(16) 0.6210(10) 0.9801(10) 0.077(5) Uani 1 1 d . . . . .
H36 H 0.403030 0.559012 0.956085 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5351(16) 0.6598(11) 0.9364(10) 0.075(5) Uani 1 1 d . . . . .
H37 H 0.537998 0.621754 0.884650 0.090 Uiso 1 1 calc R U . . .
N38 N 0.3784(15) 0.6369(12) 1.1101(10) 0.109(6) Uani 1 1 d D . . . .
C39 C 0.3650(17) 0.6939(13) 1.1879(11) 0.107(7) Uani 1 1 d D . . . .
H39A H 0.447886 0.733544 1.225790 0.160 Uiso 1 1 calc R U . . .
H39B H 0.324433 0.653754 1.219017 0.160 Uiso 1 1 calc R U . . .
H39C H 0.313789 0.732364 1.170628 0.160 Uiso 1 1 calc R U . . .
C40 C 0.303(3) 0.5417(17) 1.0803(19) 0.170(13) Uani 1 1 d . . . . .
H40A H 0.304442 0.515205 1.021521 0.254 Uiso 1 1 calc R U . . .
H40B H 0.216450 0.536929 1.079634 0.254 Uiso 1 1 calc R U . . .
H40C H 0.335842 0.507779 1.119336 0.254 Uiso 1 1 calc R U . . .
S41 S 0.6282(4) 0.3672(3) 0.5838(3) 0.0753(12) Uani 1 1 d . . . . .
C42 C 0.7637(11) 0.3819(8) 0.5507(8) 0.042(3) Uani 1 1 d . . . . .
S43 S 0.8613(3) 0.4962(2) 0.5674(2) 0.0463(7) Uani 1 1 d . . . . .
N44 N 0.7972(9) 0.3118(7) 0.5146(7) 0.050(3) Uani 1 1 d . . . . .
C51A C 0.9024(11) 0.3200(8) 0.4765(8) 0.044(3) Uani 0.56(3) 1 d . . P A 1
H51A H 0.958409 0.384691 0.497672 0.052 Uiso 0.56(3) 1 calc R U P A 1
H51B H 0.951339 0.280560 0.496970 0.052 Uiso 0.56(3) 1 calc R U P A 1
C52A C 0.8658(17) 0.2956(13) 0.3901(9) 0.075(10) Uiso 0.56(3) 1 d G . P A 1
C53A C 0.8902(17) 0.2191(15) 0.3426(13) 0.070(8) Uiso 0.56(3) 1 d G . P A 1
H53A H 0.933168 0.184743 0.372390 0.084 Uiso 0.56(3) 1 calc R U P A 1
N54A N 0.8503(17) 0.1941(14) 0.2505(13) 0.085(8) Uiso 0.56(3) 1 d G . P A 1
C55A C 0.7861(18) 0.2455(14) 0.2059(9) 0.061(7) Uiso 0.56(3) 1 d G . P A 1
H55A H 0.759372 0.228686 0.144350 0.073 Uiso 0.56(3) 1 calc R U P A 1
C56A C 0.762(2) 0.3219(12) 0.2534(11) 0.090(10) Uiso 0.56(3) 1 d G . P A 1
H56A H 0.718712 0.356336 0.223631 0.108 Uiso 0.56(3) 1 calc R U P A 1
C57A C 0.802(2) 0.3470(10) 0.3455(11) 0.047(6) Uiso 0.56(3) 1 d G . P A 1
H57A H 0.785280 0.398191 0.377292 0.056 Uiso 0.56(3) 1 calc R U P A 1
C51B C 0.9024(11) 0.3200(8) 0.4765(8) 0.044(3) Uani 0.44(3) 1 d . . P A 2
H51C H 0.942571 0.272484 0.487059 0.052 Uiso 0.44(3) 1 calc R U P A 2
H51D H 0.966024 0.381553 0.503885 0.052 Uiso 0.44(3) 1 calc R U P A 2
C52B C 0.8479(17) 0.3057(14) 0.3710(10) 0.026(6) Uiso 0.44(3) 1 d G . P A 2
C53B C 0.9028(15) 0.2596(17) 0.3148(13) 0.064(10) Uiso 0.44(3) 1 d G . P A 2
H53B H 0.971722 0.240243 0.338204 0.077 Uiso 0.44(3) 1 calc R U P A 2
N54B N 0.8547(18) 0.2424(18) 0.2236(12) 0.063(9) Uiso 0.44(3) 1 d G . P A 2
C55B C 0.752(2) 0.2713(18) 0.1886(11) 0.080(11) Uiso 0.44(3) 1 d G . P A 2
H55B H 0.719475 0.259824 0.127626 0.095 Uiso 0.44(3) 1 calc R U P A 2
C56B C 0.697(2) 0.3174(19) 0.2448(14) 0.114(16) Uiso 0.44(3) 1 d G . P A 2
H56B H 0.627881 0.336750 0.221390 0.136 Uiso 0.44(3) 1 calc R U P A 2
C57B C 0.745(2) 0.3346(15) 0.3360(13) 0.044(7) Uiso 0.44(3) 1 d G . P A 2
H57B H 0.708206 0.365423 0.373562 0.052 Uiso 0.44(3) 1 calc R U P A 2
C70 C 0.9930(19) 0.0689(12) 0.8373(10) 0.093(6) Uani 1 1 d . . . B 2
H70A H 0.998062 0.134223 0.851519 0.139 Uiso 1 1 calc R U . B 2
H70B H 0.928057 0.034080 0.858188 0.139 Uiso 1 1 calc R U . B 2
H70C H 1.073812 0.062755 0.865227 0.139 Uiso 1 1 calc R U . B 2
C61 C 0.7227(12) 0.2118(9) 0.5036(9) 0.056(3) Uani 1 1 d . . . B 2
H61A H 0.640923 0.209792 0.513545 0.067 Uiso 1 1 calc R U . B 2
H61B H 0.706306 0.175423 0.443228 0.067 Uiso 1 1 calc R U . B 2
C62 C 0.7906(12) 0.1683(8) 0.5655(9) 0.049(3) Uani 1 1 d . . . B 2
C63 C 0.8260(13) 0.2053(9) 0.6550(9) 0.059(4) Uani 1 1 d . . . B 2
H63 H 0.809032 0.260354 0.676967 0.070 Uiso 1 1 calc R U . B 2
C64 C 0.8855(13) 0.1651(9) 0.7143(10) 0.060(4) Uani 1 1 d . . . B 2
H64 H 0.913136 0.195553 0.774568 0.072 Uiso 1 1 calc R U . B 2
C65 C 0.9055(12) 0.0762(9) 0.6841(9) 0.052(3) Uani 1 1 d . . . B 2
C66 C 0.8720(14) 0.0399(10) 0.5922(10) 0.068(4) Uani 1 1 d . . . B 2
H66 H 0.885277 -0.016245 0.568537 0.082 Uiso 1 1 calc R U . B 2
C67 C 0.8186(13) 0.0878(9) 0.5356(10) 0.059(4) Uani 1 1 d . . . B 2
H67 H 0.801282 0.063719 0.474881 0.070 Uiso 1 1 calc R U . B 2
N68 N 0.9612(11) 0.0323(8) 0.7421(8) 0.064(3) Uani 1 1 d . . . B 2
C69 C 0.9505(18) -0.0608(11) 0.7115(11) 0.089(5) Uani 1 1 d . . . B 2
H69A H 0.861984 -0.097097 0.684798 0.134 Uiso 1 1 calc R U . B 2
H69B H 0.986299 -0.083230 0.759936 0.134 Uiso 1 1 calc R U . B 2
H69C H 0.995722 -0.067256 0.668211 0.134 Uiso 1 1 calc R U . B 2
S71 S 0.6236(3) 0.5309(2) 0.3966(2) 0.0524(8) Uani 1 1 d . . . C 2
C72 C 0.7125(11) 0.6463(8) 0.4264(8) 0.045(3) Uani 1 1 d . . . C 2
S73 S 0.7759(3) 0.7112(2) 0.5350(2) 0.0560(9) Uani 1 1 d . . . C 2
N74 N 0.7345(9) 0.6913(7) 0.3634(7) 0.055(3) Uani 1 1 d . . . C 2
C81 C 0.6858(13) 0.6426(10) 0.2688(9) 0.062(4) Uani 1 1 d . . . C 2
H81A H 0.648148 0.681781 0.237643 0.074 Uiso 1 1 calc R U . C 2
H81B H 0.618451 0.584539 0.259958 0.074 Uiso 1 1 calc R U . C 2
C82 C 0.7844(12) 0.6197(9) 0.2291(9) 0.053(3) Uani 1 1 d . . . C 2
C83 C 0.8039(15) 0.6468(11) 0.1550(10) 0.071(4) Uani 1 1 d . . . C 2
H83 H 0.753684 0.680052 0.129966 0.085 Uiso 1 1 calc R U . C 2
N84 N 0.8921(14) 0.6274(11) 0.1174(9) 0.088(4) Uani 1 1 d . . . C 2
C85 C 0.9603(16) 0.5786(12) 0.1534(11) 0.075(4) Uani 1 1 d . . . C 2
H85 H 1.019533 0.563567 0.126503 0.090 Uiso 1 1 calc R U . C 2
C86 C 0.9512(17) 0.5478(12) 0.2280(10) 0.080(5) Uani 1 1 d . . . C 2
H86 H 1.003138 0.514755 0.251304 0.096 Uiso 1 1 calc R U . C 2
C87 C 0.8608(14) 0.5691(11) 0.2652(10) 0.068(4) Uani 1 1 d . . . C 2
H87 H 0.850187 0.549748 0.315015 0.082 Uiso 1 1 calc R U . C 2
C91 C 0.8097(12) 0.7912(9) 0.3851(9) 0.054(3) Uani 1 1 d . . . C 2
H91A H 0.874378 0.797535 0.354440 0.065 Uiso 1 1 calc R U . C 2
H91B H 0.852799 0.814240 0.448281 0.065 Uiso 1 1 calc R U . C 2
C92 C 0.7265(12) 0.8498(8) 0.3591(9) 0.051(3) Uani 1 1 d . . . C 2
C93 C 0.6236(12) 0.8526(10) 0.3900(10) 0.061(4) Uani 1 1 d . . . C 2
H93 H 0.604794 0.814736 0.426916 0.073 Uiso 1 1 calc R U . C 2
C94 C 0.5487(14) 0.9052(11) 0.3713(12) 0.077(5) Uani 1 1 d . . . C 2
H94 H 0.478449 0.901553 0.392621 0.093 Uiso 1 1 calc R U . C 2
C95 C 0.5790(13) 0.9681(10) 0.3171(11) 0.071(5) Uani 1 1 d . . . C 2
C96 C 0.6822(13) 0.9669(10) 0.2860(10) 0.067(4) Uani 1 1 d . . . C 2
H96 H 0.702559 1.004651 0.249215 0.081 Uiso 1 1 calc R U . C 2
C97 C 0.7562(12) 0.9107(9) 0.3082(9) 0.051(3) Uani 1 1 d . . . C 2
H97 H 0.827755 0.913984 0.288409 0.061 Uiso 1 1 calc R U . C 2
N98 N 0.5090(13) 1.0279(11) 0.3010(10) 0.092(4) Uani 1 1 d D U . C 2
C99 C 0.522(2) 1.0720(16) 0.2326(14) 0.126(7) Uani 1 1 d D U . C 2
H99A H 0.588339 1.131580 0.256733 0.189 Uiso 1 1 calc R U . C 2
H99B H 0.442583 1.081986 0.206905 0.189 Uiso 1 1 calc R U . C 2
H99C H 0.542752 1.032488 0.187926 0.189 Uiso 1 1 calc R U . C 2
C100 C 0.4074(17) 1.0355(15) 0.3374(17) 0.134(10) Uani 1 1 d D . . C 2
H10A H 0.407879 1.003203 0.382902 0.201 Uiso 1 1 calc R U . C 2
H10B H 0.418760 1.100764 0.362296 0.201 Uiso 1 1 calc R U . C 2
H10C H 0.327336 1.007635 0.291548 0.201 Uiso 1 1 calc R U . C 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S13 2.646(4) . ?
Bi1 S43 2.674(3) . ?
Bi1 S73 2.702(3) . ?
Bi1 S41 2.872(4) . ?
Bi1 S11 2.975(4) . ?
Bi1 S71 3.001(4) . ?
Bi1 S71 3.355(3) 2_666 ?
Bi1 Bi1 4.0597(11) 2_666 ?
S11 C12 1.635(18) . ?
C12 N14 1.359(18) . ?
C12 S13 1.783(14) . ?
N14 C31 1.473(18) . ?
N14 C21 1.48(2) . ?
C21 C22 1.520(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 N24 1.3900 . ?
C23 H23 0.9300 . ?
N24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C31 C32 1.562(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.374(19) . ?
C32 C33 1.396(17) . ?
C33 C34 1.392(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.367(18) . ?
C34 H34 0.9300 . ?
C35 N38 1.385(18) . ?
C35 C36 1.401(18) . ?
C36 C37 1.351(19) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N38 C40 1.40(2) . ?
N38 C39 1.441(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
S41 C42 1.715(10) . ?
C42 N44 1.300(14) . ?
C42 S43 1.739(12) . ?
N44 C51B 1.451(13) . ?
N44 C51A 1.451(13) . ?
N44 C61 1.495(15) . ?
C51A C52A 1.304(18) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A N54A 1.3900 . ?
C53A H53A 0.9300 . ?
N54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9300 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9300 . ?
C57A H57A 0.9300 . ?
C51B C52B 1.62(2) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C52B C53B 1.3900 . ?
C52B C57B 1.3900 . ?
C53B N54B 1.3900 . ?
C53B H53B 0.9300 . ?
N54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9300 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9300 . ?
C57B H57B 0.9300 . ?
C70 N68 1.449(18) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C61 C62 1.482(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.362(18) . ?
C62 C67 1.370(17) . ?
C63 C64 1.375(19) . ?
C63 H63 0.9300 . ?
C64 C65 1.439(17) . ?
C64 H64 0.9300 . ?
C65 N68 1.383(17) . ?
C65 C66 1.398(19) . ?
C66 C67 1.40(2) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
N68 C69 1.372(18) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
S71 C72 1.697(12) . ?
C72 N74 1.365(16) . ?
C72 S73 1.714(13) . ?
N74 C81 1.462(16) . ?
N74 C91 1.470(16) . ?
C81 C82 1.491(17) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.384(19) . ?
C82 C87 1.40(2) . ?
C83 N84 1.346(18) . ?
C83 H83 0.9300 . ?
N84 C85 1.32(2) . ?
C85 C86 1.39(2) . ?
C85 H85 0.9300 . ?
C86 C87 1.375(19) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C91 C92 1.502(18) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C93 1.376(17) . ?
C92 C97 1.385(17) . ?
C93 C94 1.334(19) . ?
C93 H93 0.9300 . ?
C94 C95 1.45(2) . ?
C94 H94 0.9300 . ?
C95 N98 1.376(19) . ?
C95 C96 1.377(19) . ?
C96 C97 1.384(19) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
N98 C99 1.415(16) . ?
N98 C100 1.426(15) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S13 Bi1 S43 81.73(11) . . ?
S13 Bi1 S73 95.89(12) . . ?
S43 Bi1 S73 88.23(10) . . ?
S13 Bi1 S41 96.89(14) . . ?
S43 Bi1 S41 64.49(9) . . ?
S73 Bi1 S41 147.66(10) . . ?
S13 Bi1 S11 63.26(11) . . ?
S43 Bi1 S11 142.82(11) . . ?
S73 Bi1 S11 83.57(10) . . ?
S41 Bi1 S11 128.63(11) . . ?
S13 Bi1 S71 151.23(10) . . ?
S43 Bi1 S71 78.64(9) . . ?
S73 Bi1 S71 62.84(9) . . ?
S41 Bi1 S71 93.42(11) . . ?
S11 Bi1 S71 127.44(10) . . ?
S13 Bi1 S71 107.94(10) . 2_666 ?
S43 Bi1 S71 135.05(9) . 2_666 ?
S73 Bi1 S71 132.07(10) . 2_666 ?
S41 Bi1 S71 70.73(9) . 2_666 ?
S11 Bi1 S71 71.92(9) . 2_666 ?
S71 Bi1 S71 100.82(7) . 2_666 ?
S13 Bi1 Bi1 154.48(8) . 2_666 ?
S43 Bi1 Bi1 116.06(8) . 2_666 ?
S41 Bi1 Bi1 76.79(10) . 2_666 ?
S11 Bi1 Bi1 101.13(8) . 2_666 ?
C12 S11 Bi1 84.2(5) . . ?
N14 C12 S11 125.2(11) . . ?
N14 C12 S13 114.6(13) . . ?
S11 C12 S13 120.0(8) . . ?
C12 S13 Bi1 92.2(6) . . ?
C12 N14 C31 118.9(14) . . ?
C12 N14 C21 123.0(13) . . ?
C31 N14 C21 118.1(12) . . ?
N14 C21 C22 115.0(12) . . ?
N14 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N14 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 120.4(11) . . ?
C27 C22 C21 119.6(11) . . ?
C22 C23 N24 120.0 . . ?
C22 C23 H23 120.0 . . ?
N24 C23 H23 120.0 . . ?
C23 N24 C25 120.0 . . ?
C26 C25 N24 120.0 . . ?
C26 C25 H25 120.0 . . ?
N24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
N14 C31 C32 110.5(11) . . ?
N14 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N14 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C37 C32 C33 116.3(12) . . ?
C37 C32 C31 125.0(12) . . ?
C33 C32 C31 118.7(13) . . ?
C34 C33 C32 120.1(13) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 122.3(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 N38 120.1(12) . . ?
C34 C35 C36 117.0(12) . . ?
N38 C35 C36 123.0(13) . . ?
C37 C36 C35 120.4(13) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 123.7(13) . . ?
C36 C37 H37 118.1 . . ?
C32 C37 H37 118.1 . . ?
C35 N38 C40 119.7(14) . . ?
C35 N38 C39 122.9(15) . . ?
C40 N38 C39 117.3(15) . . ?
N38 C39 H39A 109.5 . . ?
N38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N38 C40 H40A 109.5 . . ?
N38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 S41 Bi1 84.4(4) . . ?
N44 C42 S41 123.1(9) . . ?
N44 C42 S43 118.7(8) . . ?
S41 C42 S43 118.2(7) . . ?
C42 S43 Bi1 90.3(4) . . ?
C42 N44 C51B 125.3(10) . . ?
C42 N44 C51A 125.3(10) . . ?
C42 N44 C61 121.6(9) . . ?
C51B N44 C61 113.0(9) . . ?
C52A C51A N44 113.4(12) . . ?
C52A C51A H51A 108.9 . . ?
N44 C51A H51A 108.9 . . ?
C52A C51A H51B 108.9 . . ?
N44 C51A H51B 108.9 . . ?
H51A C51A H51B 107.7 . . ?
C51A C52A C53A 120.8(14) . . ?
C51A C52A C57A 119.2(14) . . ?
C53A C52A C57A 120.0 . . ?
N54A C53A C52A 120.0 . . ?
N54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A N54A C55A 120.0 . . ?
N54A C55A C56A 120.0 . . ?
N54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
N44 C51B C52B 108.9(10) . . ?
N44 C51B H51C 109.9 . . ?
C52B C51B H51C 109.9 . . ?
N44 C51B H51D 109.9 . . ?
C52B C51B H51D 109.9 . . ?
H51C C51B H51D 108.3 . . ?
C53B C52B C57B 120.0 . . ?
C53B C52B C51B 118.5(11) . . ?
C57B C52B C51B 121.5(11) . . ?
C52B C53B N54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
N54B C53B H53B 120.0 . . ?
C53B N54B C55B 120.0 . . ?
N54B C55B C56B 120.0 . . ?
N54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C52B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C52B C57B H57B 120.0 . . ?
N68 C70 H70A 109.5 . . ?
N68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C62 C61 N44 112.3(10) . . ?
C62 C61 H61A 109.1 . . ?
N44 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
N44 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C67 116.7(13) . . ?
C63 C62 C61 121.7(11) . . ?
C67 C62 C61 121.6(13) . . ?
C62 C63 C64 123.2(12) . . ?
C62 C63 H63 118.4 . . ?
C64 C63 H63 118.4 . . ?
C63 C64 C65 120.6(13) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
N68 C65 C66 122.1(12) . . ?
N68 C65 C64 122.1(13) . . ?
C66 C65 C64 115.7(13) . . ?
C65 C66 C67 120.3(12) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C62 C67 C66 123.1(13) . . ?
C62 C67 H67 118.4 . . ?
C66 C67 H67 118.4 . . ?
C69 N68 C65 118.8(13) . . ?
C69 N68 C70 116.3(14) . . ?
C65 N68 C70 121.9(12) . . ?
N68 C69 H69A 109.5 . . ?
N68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 S71 Bi1 82.8(4) . . ?
Bi1 S71 Bi1 79.18(7) . 2_666 ?
N74 C72 S71 120.5(9) . . ?
N74 C72 S73 117.5(9) . . ?
S71 C72 S73 122.0(7) . . ?
C72 S73 Bi1 92.3(4) . . ?
C72 N74 C81 122.1(11) . . ?
C72 N74 C91 123.0(11) . . ?
C81 N74 C91 114.9(11) . . ?
N74 C81 C82 114.2(11) . . ?
N74 C81 H81A 108.7 . . ?
C82 C81 H81A 108.7 . . ?
N74 C81 H81B 108.7 . . ?
C82 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C83 C82 C87 117.4(13) . . ?
C83 C82 C81 121.5(14) . . ?
C87 C82 C81 121.1(13) . . ?
N84 C83 C82 123.1(15) . . ?
N84 C83 H83 118.4 . . ?
C82 C83 H83 118.4 . . ?
C85 N84 C83 117.1(14) . . ?
N84 C85 C86 125.7(15) . . ?
N84 C85 H85 117.2 . . ?
C86 C85 H85 117.2 . . ?
C87 C86 C85 115.9(16) . . ?
C87 C86 H86 122.0 . . ?
C85 C86 H86 122.0 . . ?
C86 C87 C82 120.8(14) . . ?
C86 C87 H87 119.6 . . ?
C82 C87 H87 119.6 . . ?
N74 C91 C92 111.4(10) . . ?
N74 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
N74 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
C93 C92 C97 115.9(12) . . ?
C93 C92 C91 122.7(11) . . ?
C97 C92 C91 121.2(11) . . ?
C94 C93 C92 125.4(13) . . ?
C94 C93 H93 117.3 . . ?
C92 C93 H93 117.3 . . ?
C93 C94 C95 118.6(13) . . ?
C93 C94 H94 120.7 . . ?
C95 C94 H94 120.7 . . ?
N98 C95 C96 122.7(16) . . ?
N98 C95 C94 120.4(14) . . ?
C96 C95 C94 116.9(14) . . ?
C95 C96 C97 121.5(15) . . ?
C95 C96 H96 119.3 . . ?
C97 C96 H96 119.3 . . ?
C92 C97 C96 121.6(12) . . ?
C92 C97 H97 119.2 . . ?
C96 C97 H97 119.2 . . ?
C99 N98 C95 118.4(16) . . ?
C99 N98 C100 116.6(16) . . ?
C95 N98 C100 124.0(15) . . ?
N98 C99 H99A 109.5 . . ?
N98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N98 C100 H10A 109.5 . . ?
N98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

_refine_diff_density_max         1.551
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.209


# start Validation Reply Form 


_vrf_PLAT201_4                   

; PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......       6 

       RESPONSE: these are disordered atoms with reduced occupancy so isotropic refinement is necessary

;

_vrf_PLAT220_4                   
; PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 

      RESPONSE: this is reasonable. At the outskirts of the molecule there is high thermal motion/disorder

;

_vrf_PLAT342_4                   
; 

     PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02006 Ang.  
     RESPONSE:  due to the presence of heavy Bi atom

;

_vrf_PLAT910_4                   
; 

     PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 
     RESPONSE: this will have no effect on the structure obtained

;

_vrf_PLAT934_4                   
; 

   PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          7 
   RESPONSE: there was no good reason to omit these reflections

;

_vrf_PLAT973_4                   
; 

      PROBLEM: Check Calcd Positive Resid. Density on       Bi1       1.88 eA-3  
      RESPONSE:  Bi1 is a heavy atom and this alert is often found for molecules
          of this type

;


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1866019'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H72 Bi2 Cl6 N12 S12'
_chemical_formula_weight         2264.91

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.882(2)
_cell_length_b                   13.7698(14)
_cell_length_c                   14.5332(16)
_cell_angle_alpha                106.152(9)
_cell_angle_beta                 96.158(12)
_cell_angle_gamma                110.401(14)
_cell_volume                     2260.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13154
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    4.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_reflns_number            13154
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             10061
_reflns_number_gt                6810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10061
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.59374(4) 0.42243(3) 0.48944(3) 0.02795(15) Uani 1 1 d . . . . .
S11 S 0.4764(3) 0.2116(2) 0.4938(2) 0.0352(7) Uani 1 1 d . . . . .
C12 C 0.5899(10) 0.2384(9) 0.5837(9) 0.033(3) Uani 1 1 d . . . . .
S13 S 0.7108(2) 0.3594(2) 0.6072(2) 0.0323(7) Uani 1 1 d . . . . .
N14 N 0.5881(8) 0.1716(7) 0.6331(7) 0.030(2) Uani 1 1 d . . . . .
C21 C 0.4865(10) 0.0731(8) 0.6193(9) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.508090 0.011369 0.614626 0.037 Uiso 1 1 calc R U . . .
H21B H 0.434347 0.055513 0.558048 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4268(11) 0.0892(11) 0.7032(10) 0.042(3) Uani 1 1 d . . . . .
C23 C 0.3771(13) 0.0053(12) 0.7369(11) 0.051(4) Uani 1 1 d . . . . .
H23 H 0.380247 -0.062961 0.709871 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3220(14) 0.0238(14) 0.8117(12) 0.063(4) Uani 1 1 d . . . . .
H24 H 0.288131 -0.032608 0.835763 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3162(15) 0.1223(16) 0.8508(15) 0.074(5) Uani 1 1 d . . . . .
H25 H 0.277848 0.131279 0.901117 0.089 Uiso 1 1 calc R U . . .
N26 N 0.3622(14) 0.2061(13) 0.8211(11) 0.083(5) Uani 1 1 d . . . . .
C27 C 0.4172(14) 0.1895(12) 0.7468(13) 0.065(5) Uani 1 1 d . . . . .
H27 H 0.449886 0.247307 0.723953 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6884(10) 0.1853(10) 0.7032(9) 0.034(3) Uani 1 1 d . . . . .
H31A H 0.665538 0.167680 0.760026 0.041 Uiso 1 1 calc R U . . .
H31B H 0.743068 0.261114 0.725648 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7427(10) 0.1091(10) 0.6527(9) 0.035(3) Uani 1 1 d . . . . .
C33 C 0.7501(11) 0.0272(10) 0.6904(9) 0.039(3) Uani 1 1 d . . . . .
H33 H 0.727112 0.023086 0.748201 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7920(12) -0.0473(11) 0.6402(11) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.797436 -0.101341 0.664711 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8250(11) -0.0416(11) 0.5561(10) 0.049(4) Uani 1 1 d . . . . .
C36 C 0.8204(12) 0.0387(12) 0.5183(11) 0.051(4) Uani 1 1 d . . . . .
H36 H 0.845113 0.042619 0.461097 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7781(10) 0.1135(10) 0.5671(10) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.773538 0.167244 0.541767 0.048 Uiso 1 1 calc R U . . .
S41 S 0.6678(3) 0.3220(2) 0.3383(3) 0.0374(8) Uani 1 1 d . . . . .
C42 C 0.7923(10) 0.4395(10) 0.3736(9) 0.034(3) Uani 1 1 d . . . . .
S43 S 0.8168(3) 0.5452(2) 0.4804(2) 0.0356(7) Uani 1 1 d . . . . .
N44 N 0.8714(8) 0.4458(8) 0.3189(7) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.8500(11) 0.3586(11) 0.2259(9) 0.039(3) Uani 1 1 d . . . . .
H51A H 0.875571 0.391762 0.177323 0.047 Uiso 1 1 calc R U . . .
H51B H 0.768703 0.315647 0.202995 0.047 Uiso 1 1 calc R U . . .
C52 C 0.9086(10) 0.2823(10) 0.2334(9) 0.037(3) Uani 1 1 d . . . . .
C53 C 0.9136(13) 0.2460(13) 0.3128(12) 0.057(4) Uani 1 1 d . . . . .
H53 H 0.883982 0.271450 0.365617 0.069 Uiso 1 1 calc R U . . .
C54 C 0.9632(15) 0.1712(15) 0.3128(14) 0.074(5) Uani 1 1 d . . . . .
H54 H 0.969006 0.146792 0.365912 0.089 Uiso 1 1 calc R U . . .
C55 C 1.0035(13) 0.1346(12) 0.2323(14) 0.063(5) Uani 1 1 d . . . . .
H55 H 1.032605 0.081258 0.230784 0.076 Uiso 1 1 calc R U . . .
N56 N 1.0035(11) 0.1698(11) 0.1575(10) 0.061(4) Uani 1 1 d . . . . .
C57 C 0.9585(12) 0.2452(11) 0.1609(11) 0.049(4) Uani 1 1 d . . . . .
H57 H 0.961711 0.274049 0.110072 0.059 Uiso 1 1 calc R U . . .
C61 C 0.9781(10) 0.5397(10) 0.3429(10) 0.039(3) Uani 1 1 d . . . . .
H61A H 1.038321 0.513838 0.332158 0.046 Uiso 1 1 calc R U . . .
H61B H 0.994913 0.582717 0.412078 0.046 Uiso 1 1 calc R U . . .
C62 C 0.9767(10) 0.6131(10) 0.2820(9) 0.037(3) Uani 1 1 d . . . . .
C63 C 0.9118(12) 0.6760(11) 0.2978(11) 0.046(4) Uani 1 1 d . . . . .
H63 H 0.871187 0.674298 0.346930 0.056 Uiso 1 1 calc R U . . .
C64 C 0.9072(12) 0.7402(11) 0.2421(11) 0.048(4) Uani 1 1 d . . . . .
H64 H 0.866446 0.784544 0.255199 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9636(12) 0.7389(12) 0.1660(11) 0.050(4) Uani 1 1 d . . . . .
C66 C 1.0256(11) 0.6758(12) 0.1484(10) 0.048(4) Uani 1 1 d . . . . .
H66 H 1.063451 0.675706 0.097362 0.057 Uiso 1 1 calc R U . . .
C67 C 1.0328(12) 0.6122(11) 0.2055(11) 0.050(4) Uani 1 1 d . . . . .
H67 H 1.074847 0.569059 0.192749 0.060 Uiso 1 1 calc R U . . .
S73 S 0.5380(3) 0.5390(2) 0.3449(2) 0.0347(7) Uani 1 1 d . . . . .
C72 C 0.4213(10) 0.4158(9) 0.2904(9) 0.034(3) Uani 1 1 d . . . . .
S71 S 0.3522(3) 0.3484(2) 0.3646(2) 0.0372(7) Uani 1 1 d . . . . .
N74 N 0.3823(9) 0.3737(8) 0.1939(8) 0.040(3) Uani 1 1 d . . . . .
C81 C 0.4382(11) 0.4258(11) 0.1252(9) 0.039(3) Uani 1 1 d . . . . .
H81A H 0.451711 0.371296 0.074916 0.047 Uiso 1 1 calc R U . . .
H81B H 0.511371 0.484224 0.161302 0.047 Uiso 1 1 calc R U . . .
C82 C 0.3676(12) 0.4729(10) 0.0765(10) 0.045(3) Uani 1 1 d . . . . .
C83 C 0.3437(11) 0.4537(10) -0.0220(9) 0.039(3) Uani 1 1 d . . . . .
H83 H 0.369448 0.407171 -0.063907 0.047 Uiso 1 1 calc R U . . .
C84 C 0.2819(12) 0.5025(10) -0.0595(10) 0.043(3) Uani 1 1 d . . . . .
H84 H 0.267300 0.491202 -0.126568 0.052 Uiso 1 1 calc R U . . .
C85 C 0.2419(12) 0.5681(11) 0.0024(10) 0.049(4) Uani 1 1 d . . . . .
H85 H 0.199110 0.600211 -0.023952 0.059 Uiso 1 1 calc R U . . .
N86 N 0.2618(12) 0.5881(10) 0.0999(9) 0.059(4) Uani 1 1 d . . . . .
C87 C 0.3241(13) 0.5417(12) 0.1350(9) 0.053(4) Uani 1 1 d . . . . .
H87 H 0.339700 0.555763 0.202472 0.063 Uiso 1 1 calc R U . . .
C91 C 0.2806(11) 0.2739(10) 0.1470(10) 0.041(3) Uani 1 1 d . . . . .
H91A H 0.243842 0.278251 0.087319 0.049 Uiso 1 1 calc R U . . .
H91B H 0.228459 0.269517 0.190555 0.049 Uiso 1 1 calc R U . . .
C92 C 0.3026(11) 0.1696(10) 0.1212(8) 0.035(3) Uani 1 1 d . . . . .
C93 C 0.4106(12) 0.1705(11) 0.1359(10) 0.045(3) Uani 1 1 d . . . . .
H93 H 0.473093 0.237324 0.164184 0.054 Uiso 1 1 calc R U . . .
C94 C 0.4273(12) 0.0724(11) 0.1089(11) 0.049(4) Uani 1 1 d . . . . .
H94 H 0.500165 0.073271 0.119515 0.059 Uiso 1 1 calc R U . . .
C95 C 0.3340(14) -0.0257(11) 0.0661(10) 0.051(4) Uani 1 1 d . . . . .
C96 C 0.2229(12) -0.0292(11) 0.0497(10) 0.049(4) Uani 1 1 d . . . . .
H96 H 0.160356 -0.095903 0.021166 0.059 Uiso 1 1 calc R U . . .
C97 C 0.2095(12) 0.0695(11) 0.0771(10) 0.046(3) Uani 1 1 d . . . . .
H97 H 0.136869 0.068956 0.065944 0.056 Uiso 1 1 calc R U . . .
Cl98 Cl 0.3509(4) -0.1497(3) 0.0320(3) 0.0663(12) Uani 1 1 d . . . . .
Cl38 Cl 0.8657(4) -0.1412(4) 0.4886(4) 0.0954(18) Uani 1 1 d . . . . .
Cl68 Cl 0.9529(4) 0.8168(3) 0.0913(3) 0.0662(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S13 2.672(3) . ?
Bi1 S41 2.707(3) . ?
Bi1 S11 2.790(3) . ?
Bi1 S43 2.819(3) . ?
Bi1 S71 3.061(3) 2_666 ?
Bi1 S71 3.092(3) . ?
Bi1 S73 3.124(3) 2_666 ?
Bi1 S73 3.140(3) . ?
Bi1 Bi1 3.7258(9) 2_666 ?
S11 C12 1.711(12) . ?
C12 N14 1.311(15) . ?
C12 S13 1.755(13) . ?
N14 C21 1.466(14) . ?
N14 C31 1.478(14) . ?
C21 C22 1.515(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.360(19) . ?
C22 C27 1.405(16) . ?
C23 C24 1.373(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.35(2) . ?
C24 H24 0.9300 . ?
C25 N26 1.31(2) . ?
C25 H25 0.9300 . ?
N26 C27 1.364(18) . ?
C27 H27 0.9300 . ?
C31 C32 1.523(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.379(17) . ?
C32 C33 1.410(17) . ?
C33 C34 1.389(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.38(2) . ?
C35 Cl38 1.727(12) . ?
C36 C37 1.389(16) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
S41 C42 1.734(13) . ?
C42 N44 1.352(14) . ?
C42 S43 1.717(12) . ?
N44 C61 1.445(15) . ?
N44 C51 1.460(14) . ?
C51 C52 1.512(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.363(17) . ?
C52 C53 1.382(19) . ?
C53 C54 1.389(19) . ?
C53 H53 0.9300 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9300 . ?
C55 N56 1.31(2) . ?
C55 H55 0.9300 . ?
N56 C57 1.346(16) . ?
C57 H57 0.9300 . ?
C61 C62 1.521(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.390(18) . ?
C62 C63 1.391(16) . ?
C63 C64 1.366(19) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(19) . ?
C64 H64 0.9300 . ?
C65 C66 1.364(18) . ?
C65 Cl68 1.752(15) . ?
C66 C67 1.38(2) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
S73 C72 1.727(13) . ?
C72 N74 1.322(16) . ?
C72 S71 1.734(13) . ?
N74 C91 1.450(16) . ?
N74 C81 1.491(16) . ?
C81 C82 1.508(17) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.362(18) . ?
C82 C87 1.400(16) . ?
C83 C84 1.366(17) . ?
C83 H83 0.9300 . ?
C84 C85 1.365(16) . ?
C84 H84 0.9300 . ?
C85 N86 1.343(17) . ?
C85 H85 0.9300 . ?
N86 C87 1.328(16) . ?
C87 H87 0.9300 . ?
C91 C92 1.512(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C93 1.381(17) . ?
C92 C97 1.393(18) . ?
C93 C94 1.397(17) . ?
C93 H93 0.9300 . ?
C94 C95 1.38(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.41(2) . ?
C95 Cl98 1.738(13) . ?
C96 C97 1.383(18) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S13 Bi1 S41 88.37(10) . . ?
S13 Bi1 S11 65.59(9) . . ?
S41 Bi1 S11 85.76(10) . . ?
S13 Bi1 S43 80.22(10) . . ?
S41 Bi1 S43 65.32(9) . . ?
S11 Bi1 S43 135.81(8) . . ?
S13 Bi1 S71 96.80(9) . 2_666 ?
S41 Bi1 S71 140.37(9) . 2_666 ?
S11 Bi1 S71 132.02(9) . 2_666 ?
S43 Bi1 S71 76.86(8) . 2_666 ?
S13 Bi1 S71 140.82(9) . . ?
S41 Bi1 S71 94.14(9) . . ?
S11 Bi1 S71 75.61(9) . . ?
S43 Bi1 S71 135.72(9) . . ?
S71 Bi1 S71 105.47(8) 2_666 . ?
S13 Bi1 S73 86.18(9) . 2_666 ?
S41 Bi1 S73 161.85(9) . 2_666 ?
S11 Bi1 S73 76.22(9) . 2_666 ?
S43 Bi1 S73 130.38(9) . 2_666 ?
S71 Bi1 S73 57.63(8) 2_666 2_666 ?
S71 Bi1 S73 79.44(9) . 2_666 ?
S13 Bi1 S73 160.93(9) . . ?
S41 Bi1 S73 82.91(9) . . ?
S11 Bi1 S73 130.16(9) . . ?
S43 Bi1 S73 80.73(9) . . ?
S71 Bi1 S73 79.65(8) 2_666 . ?
S71 Bi1 S73 57.15(8) . . ?
S73 Bi1 S73 107.00(7) 2_666 . ?
S13 Bi1 Bi1 137.79(7) . 2_666 ?
S41 Bi1 Bi1 133.84(7) . 2_666 ?
S11 Bi1 Bi1 110.10(6) . 2_666 ?
S43 Bi1 Bi1 114.04(6) . 2_666 ?
S71 Bi1 Bi1 53.11(6) 2_666 2_666 ?
S71 Bi1 Bi1 52.36(6) . 2_666 ?
S73 Bi1 Bi1 53.70(6) 2_666 2_666 ?
S73 Bi1 Bi1 53.30(6) . 2_666 ?
C12 S11 Bi1 86.7(4) . . ?
N14 C12 S11 122.0(9) . . ?
N14 C12 S13 120.7(9) . . ?
S11 C12 S13 117.3(7) . . ?
C12 S13 Bi1 89.6(4) . . ?
C12 N14 C21 122.2(10) . . ?
C12 N14 C31 123.6(10) . . ?
C21 N14 C31 114.2(9) . . ?
N14 C21 C22 111.8(9) . . ?
N14 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N14 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C27 117.5(13) . . ?
C23 C22 C21 120.9(11) . . ?
C27 C22 C21 121.6(13) . . ?
C22 C23 C24 118.5(14) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 121.2(17) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N26 C25 C24 123.1(17) . . ?
N26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 N26 C27 116.7(14) . . ?
N26 C27 C22 123.1(15) . . ?
N26 C27 H27 118.4 . . ?
C22 C27 H27 118.4 . . ?
N14 C31 C32 109.3(9) . . ?
N14 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
N14 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C37 C32 C33 119.0(11) . . ?
C37 C32 C31 121.5(11) . . ?
C33 C32 C31 119.4(12) . . ?
C34 C33 C32 119.3(13) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 120.4(12) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 121.6(11) . . ?
C34 C35 Cl38 120.2(11) . . ?
C36 C35 Cl38 118.1(12) . . ?
C35 C36 C37 118.8(13) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 120.9(13) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C42 S41 Bi1 88.9(4) . . ?
N44 C42 S43 120.3(9) . . ?
N44 C42 S41 120.0(9) . . ?
S43 C42 S41 119.7(7) . . ?
C42 S43 Bi1 85.6(4) . . ?
C42 N44 C61 124.0(10) . . ?
C42 N44 C51 120.9(11) . . ?
C61 N44 C51 115.0(10) . . ?
N44 C51 C52 113.4(10) . . ?
N44 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N44 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C57 C52 C53 116.8(12) . . ?
C57 C52 C51 121.0(12) . . ?
C53 C52 C51 122.1(11) . . ?
C52 C53 C54 119.4(14) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 118.1(16) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
N56 C55 C54 124.1(13) . . ?
N56 C55 H55 118.0 . . ?
C54 C55 H55 118.0 . . ?
C55 N56 C57 116.6(13) . . ?
N56 C57 C52 124.8(14) . . ?
N56 C57 H57 117.6 . . ?
C52 C57 H57 117.6 . . ?
N44 C61 C62 112.7(11) . . ?
N44 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
N44 C61 H61B 109.1 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C67 C62 C63 119.2(13) . . ?
C67 C62 C61 120.7(11) . . ?
C63 C62 C61 119.9(11) . . ?
C64 C63 C62 120.8(13) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 119.6(13) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.2(14) . . ?
C66 C65 Cl68 120.1(12) . . ?
C64 C65 Cl68 119.7(11) . . ?
C65 C66 C67 120.7(13) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 119.5(13) . . ?
C66 C67 H67 120.3 . . ?
C62 C67 H67 120.3 . . ?
C72 S73 Bi1 84.5(4) . 2_666 ?
C72 S73 Bi1 83.7(4) . . ?
Bi1 S73 Bi1 73.01(7) 2_666 . ?
N74 C72 S73 121.4(10) . . ?
N74 C72 S71 119.6(10) . . ?
S73 C72 S71 118.9(7) . . ?
C72 S71 Bi1 86.4(4) . 2_666 ?
C72 S71 Bi1 85.1(4) . . ?
Bi1 S71 Bi1 74.53(8) 2_666 . ?
C72 N74 C91 122.3(12) . . ?
C72 N74 C81 122.8(11) . . ?
C91 N74 C81 114.9(11) . . ?
N74 C81 C82 112.5(10) . . ?
N74 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
N74 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
C83 C82 C87 116.9(12) . . ?
C83 C82 C81 124.1(11) . . ?
C87 C82 C81 119.0(12) . . ?
C82 C83 C84 120.2(11) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 119.3(12) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
N86 C85 C84 122.6(12) . . ?
N86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C87 N86 C85 117.0(11) . . ?
N86 C87 C82 123.9(12) . . ?
N86 C87 H87 118.0 . . ?
C82 C87 H87 118.0 . . ?
N74 C91 C92 114.0(10) . . ?
N74 C91 H91A 108.8 . . ?
C92 C91 H91A 108.8 . . ?
N74 C91 H91B 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.6 . . ?
C93 C92 C97 119.3(12) . . ?
C93 C92 C91 122.7(12) . . ?
C97 C92 C91 118.0(11) . . ?
C92 C93 C94 120.8(13) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C95 C94 C93 118.9(13) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C94 C95 C96 121.6(12) . . ?
C94 C95 Cl98 120.3(11) . . ?
C96 C95 Cl98 118.1(12) . . ?
C97 C96 C95 118.0(13) . . ?
C97 C96 H96 121.0 . . ?
C95 C96 H96 121.0 . . ?
C96 C97 C92 121.4(13) . . ?
C96 C97 H97 119.3 . . ?
C92 C97 H97 119.3 . . ?

_refine_diff_density_max         4.357
_refine_diff_density_min         -3.957
_refine_diff_density_rms         0.242

# start Validation Reply Form 

_vrf_PLAT971_2                   
;        PROBLEM: Check Calcd Resid. Dens.  0.96A   From Bi1             4.49 eA-3  
         PROBLEM: Check Calcd Resid. Dens.  0.91A   From Bi1            -3.92 eA-3  

    RESPONSE: and several others of this type. These are due to the heavy atom Bi1 and
      the poor quality of the data

;

_vrf_PLAT342_2                   
;      PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02064 Ang.  
      RESPONSE: also due to presence of a very heavy atom

;

_vrf_PLAT910_2                   
;     PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note  
      RESPONSE:  this small number will have had no effect on the structure obtained

;

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1866022'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H66 Bi2 N12 O18 S12'
_chemical_formula_weight         2262.10

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2572(8)
_cell_length_b                   12.2386(11)
_cell_length_c                   32.278(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.857(7)
_cell_angle_gamma                90
_cell_volume                     4405.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26041
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    4.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            26041
_diffrn_reflns_av_unetI/netI     0.1636
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12543
_reflns_number_gt                7265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12543
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.37325(3) 0.57206(3) 0.02304(2) 0.03443(12) Uani 1 1 d . . . . .
S11 S 0.1718(2) 0.4472(2) 0.01905(8) 0.0397(6) Uani 1 1 d . . . . .
C12 C 0.1843(8) 0.4554(7) 0.0730(3) 0.032(2) Uani 1 1 d . . . . .
S13 S 0.2914(2) 0.5382(2) 0.09948(8) 0.0391(6) Uani 1 1 d . . . . .
N14 N 0.1121(7) 0.3976(6) 0.0931(2) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.1099(8) 0.4120(8) 0.1373(3) 0.043(3) Uani 1 1 d . . . . .
H21A H 0.191429 0.421956 0.150963 0.051 Uiso 1 1 calc R U . . .
H21B H 0.078805 0.345935 0.148485 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0351(8) 0.5079(7) 0.1481(3) 0.036(2) Uani 1 1 d . . . . .
C23 C -0.0125(9) 0.5846(9) 0.1190(3) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.000151 0.576633 0.091291 0.059 Uiso 1 1 calc R U . . .
C24 C -0.0775(9) 0.6718(10) 0.1299(4) 0.057(3) Uani 1 1 d . . . . .
H24 H -0.108415 0.722957 0.109986 0.068 Uiso 1 1 calc R U . . .
C25 C -0.0965(8) 0.6825(9) 0.1711(4) 0.043(3) Uani 1 1 d . . . . .
C26 C -0.0524(10) 0.6069(10) 0.2002(4) 0.056(3) Uani 1 1 d . . . . .
H26 H -0.067039 0.613517 0.227781 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0146(9) 0.5199(9) 0.1884(4) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.046049 0.469059 0.208314 0.057 Uiso 1 1 calc R U . . .
N28 N -0.1623(10) 0.7769(9) 0.1849(4) 0.069(3) Uani 1 1 d . . . . .
O29 O -0.1888(9) 0.7801(8) 0.2191(4) 0.090(3) Uani 1 1 d . . . . .
O30 O -0.1923(13) 0.8465(9) 0.1587(4) 0.154(6) Uani 1 1 d . . . . .
C31 C 0.0163(9) 0.3282(8) 0.0698(3) 0.045(3) Uani 1 1 d . . . . .
H31A H -0.050188 0.374671 0.058555 0.055 Uiso 1 1 calc R U . . .
H31B H 0.047603 0.294311 0.046343 0.055 Uiso 1 1 calc R U . . .
C32 C -0.0287(9) 0.2420(8) 0.0955(3) 0.039(3) Uani 1 1 d . . . . .
O33 O 0.0508(6) 0.1591(6) 0.1088(2) 0.0475(19) Uani 1 1 d . . . . .
C34 C -0.0120(10) 0.0905(9) 0.1318(4) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.019150 0.027453 0.145280 0.063 Uiso 1 1 calc R U . . .
C35 C -0.1224(10) 0.1266(11) 0.1321(4) 0.060(3) Uani 1 1 d . . . . .
H35 H -0.182004 0.093797 0.145109 0.072 Uiso 1 1 calc R U . . .
C36 C -0.1326(9) 0.2236(9) 0.1089(4) 0.049(3) Uani 1 1 d . . . . .
H36 H -0.200486 0.267424 0.103865 0.059 Uiso 1 1 calc R U . . .
S41 S 0.2257(2) 0.7356(2) 0.00934(8) 0.0423(7) Uani 1 1 d . . . . .
S43 S 0.4481(2) 0.7726(2) 0.06889(8) 0.0425(7) Uani 1 1 d . . . . .
C42 C 0.3083(9) 0.8124(7) 0.0479(3) 0.038(2) Uani 1 1 d . . . . .
N44 N 0.2561(7) 0.9018(6) 0.0617(3) 0.042(2) Uani 1 1 d . . . . .
C51 C 0.3168(9) 0.9694(8) 0.0958(3) 0.042(3) Uani 1 1 d . . . . .
H51A H 0.302741 1.045833 0.088829 0.050 Uiso 1 1 calc R U . . .
H51B H 0.402451 0.956423 0.098305 0.050 Uiso 1 1 calc R U . . .
C52 C 0.2745(8) 0.9462(8) 0.1373(3) 0.040(3) Uani 1 1 d . . . . .
C53 C 0.2308(9) 0.8443(10) 0.1463(4) 0.052(3) Uani 1 1 d . . . . .
H53 H 0.224736 0.790187 0.125885 0.062 Uiso 1 1 calc R U . . .
C54 C 0.1964(9) 0.8211(10) 0.1845(4) 0.058(3) Uani 1 1 d . . . . .
H54 H 0.169374 0.751729 0.190361 0.070 Uiso 1 1 calc R U . . .
C55 C 0.2029(9) 0.9045(11) 0.2143(4) 0.058(3) Uani 1 1 d . . . . .
C56 C 0.2470(9) 1.0059(11) 0.2062(4) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.252238 1.060312 0.226508 0.067 Uiso 1 1 calc R U . . .
C57 C 0.2835(9) 1.0267(9) 0.1677(4) 0.049(3) Uani 1 1 d . . . . .
H57 H 0.314280 1.094940 0.162289 0.059 Uiso 1 1 calc R U . . .
N58 N 0.1696(10) 0.8831(13) 0.2546(4) 0.080(4) Uani 1 1 d . . . . .
O59 O 0.1791(8) 0.9547(10) 0.2812(3) 0.096(4) Uani 1 1 d . . . . .
O60 O 0.1324(11) 0.7898(12) 0.2619(4) 0.136(5) Uani 1 1 d . . . . .
C61 C 0.1400(9) 0.9462(8) 0.0413(3) 0.046(3) Uani 1 1 d . . . . .
H61A H 0.087435 0.886812 0.030618 0.055 Uiso 1 1 calc R U . . .
H61B H 0.101127 0.987038 0.061388 0.055 Uiso 1 1 calc R U . . .
C62 C 0.1624(10) 1.0179(9) 0.0068(4) 0.049(3) Uani 1 1 d . . . . .
O63 O 0.1829(10) 1.1233(8) 0.0142(3) 0.094(4) Uani 0.89(5) 1 d . . P A 1
C63 C 0.1829(10) 1.1233(8) 0.0142(3) 0.094(4) Uani 0.11(5) 1 d . . P A 2
H63 H 0.177851 1.158930 0.039359 0.112 Uiso 0.11(5) 1 calc R U P A 2
C64 C 0.2133(15) 1.1717(11) -0.0220(5) 0.091(5) Uani 1 1 d . . . . .
H64 H 0.237634 1.243637 -0.024772 0.109 Uiso 1 1 calc R U . A 2
C65 C 0.2014(12) 1.0988(10) -0.0510(4) 0.070(4) Uani 1 1 d . . . . .
H65 H 0.212524 1.109524 -0.078690 0.084 Uiso 1 1 calc R U . A 1
C66 C 0.1684(11) 0.9992(9) -0.0332(4) 0.064(5) Uani 0.89(5) 1 d . . P A 1
H66 H 0.153683 0.933068 -0.047130 0.076 Uiso 0.89(5) 1 calc R U P A 1
O66 O 0.1684(11) 0.9992(9) -0.0332(4) 0.064(5) Uani 0.11(5) 1 d . . P A 2
S71 S 0.3169(2) 0.5085(2) -0.06167(8) 0.0373(6) Uani 1 1 d . . . . .
C72 C 0.4143(8) 0.6017(7) -0.0779(3) 0.035(2) Uani 1 1 d . . . . .
S73 S 0.5160(2) 0.6680(2) -0.04158(8) 0.0381(6) Uani 1 1 d . . . . .
N74 N 0.4125(6) 0.6229(6) -0.1184(2) 0.0318(19) Uani 1 1 d . . . . .
C81 C 0.3215(8) 0.5788(7) -0.1510(3) 0.035(2) Uani 1 1 d . . . . .
H81A H 0.290312 0.637722 -0.169441 0.042 Uiso 1 1 calc R U . . .
H81B H 0.255604 0.549596 -0.137966 0.042 Uiso 1 1 calc R U . . .
C82 C 0.3698(8) 0.4899(8) -0.1767(3) 0.036(2) Uani 1 1 d . . . . .
C83 C 0.4210(8) 0.3964(8) -0.1574(3) 0.040(3) Uani 1 1 d . . . . .
H83 H 0.425880 0.388705 -0.128544 0.048 Uiso 1 1 calc R U . . .
C84 C 0.4641(8) 0.3160(8) -0.1804(3) 0.041(3) Uani 1 1 d . . . . .
H84 H 0.497954 0.253383 -0.167425 0.049 Uiso 1 1 calc R U . . .
C85 C 0.4572(10) 0.3280(8) -0.2218(3) 0.045(3) Uani 1 1 d . . . . .
C86 C 0.4084(13) 0.4204(10) -0.2429(4) 0.076(4) Uani 1 1 d . . . . .
H86 H 0.404992 0.427149 -0.271691 0.092 Uiso 1 1 calc R U . . .
C87 C 0.3654(11) 0.5016(9) -0.2192(3) 0.057(3) Uani 1 1 d . . . . .
H87 H 0.333089 0.564892 -0.232134 0.068 Uiso 1 1 calc R U . . .
N88 N 0.5060(12) 0.2408(9) -0.2471(4) 0.086(4) Uani 1 1 d . . . . .
O89 O 0.5221(8) 0.1533(7) -0.2323(3) 0.081(3) Uani 1 1 d . . . . .
O90 O 0.526(2) 0.2610(11) -0.2798(4) 0.232(11) Uani 1 1 d . . . . .
C91 C 0.5020(8) 0.6941(7) -0.1348(3) 0.036(2) Uani 1 1 d . . . . .
H91A H 0.571450 0.701693 -0.113682 0.043 Uiso 1 1 calc R U . . .
H91B H 0.528087 0.659456 -0.159079 0.043 Uiso 1 1 calc R U . . .
C92 C 0.4546(8) 0.8034(8) -0.1468(4) 0.042(3) Uani 1 1 d . . . . .
O93 O 0.4382(7) 0.8802(7) -0.1185(3) 0.057(4) Uani 0.55(5) 1 d . . P B 1
C93 C 0.4382(7) 0.8802(7) -0.1185(3) 0.057(4) Uani 0.45(5) 1 d . . P B 2
H93 H 0.450805 0.871992 -0.089611 0.068 Uiso 0.45(5) 1 calc R U P B 2
C94 C 0.3986(10) 0.9749(10) -0.1405(5) 0.073(5) Uani 1 1 d . . . . .
H94 H 0.379699 1.041167 -0.128885 0.087 Uiso 1 1 calc R U . B 2
C95 C 0.3932(10) 0.9524(10) -0.1807(5) 0.071(4) Uani 1 1 d . . . . .
H95 H 0.368652 0.999962 -0.202671 0.085 Uiso 1 1 calc R U . B 1
C96 C 0.4302(9) 0.8460(8) -0.1843(3) 0.067(4) Uani 0.55(5) 1 d . . P B 1
H96 H 0.436893 0.810104 -0.209312 0.081 Uiso 0.55(5) 1 calc R U P B 1
O96 O 0.4302(9) 0.8460(8) -0.1843(3) 0.067(4) Uani 0.45(5) 1 d . . P B 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S41 2.600(2) . ?
Bi1 S11 2.723(2) . ?
Bi1 S13 2.780(3) . ?
Bi1 S71 2.830(2) . ?
Bi1 S43 2.929(2) . ?
Bi1 S73 3.038(3) . ?
Bi1 S73 3.215(2) 3_665 ?
Bi1 Bi1 3.8246(8) 3_665 ?
S11 C12 1.730(10) . ?
C12 N14 1.315(12) . ?
C12 S13 1.712(9) . ?
N14 C21 1.442(12) . ?
N14 C31 1.493(11) . ?
C21 C22 1.512(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.357(14) . ?
C22 C23 1.384(12) . ?
C23 C24 1.368(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(14) . ?
C25 N28 1.474(15) . ?
C26 C27 1.388(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N28 O29 1.183(14) . ?
N28 O30 1.215(14) . ?
C31 C32 1.474(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C36 1.320(14) . ?
C32 O33 1.383(10) . ?
O33 C34 1.377(12) . ?
C34 C35 1.321(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
S41 C42 1.726(9) . ?
S43 C42 1.698(9) . ?
C42 N44 1.347(11) . ?
N44 C51 1.467(11) . ?
N44 C61 1.485(11) . ?
C51 C52 1.508(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.385(13) . ?
C52 C53 1.386(14) . ?
C53 C54 1.371(15) . ?
C53 H53 0.9300 . ?
C54 C55 1.398(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.375(16) . ?
C55 N58 1.428(16) . ?
C56 C57 1.384(15) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
N58 O59 1.220(14) . ?
N58 O60 1.251(15) . ?
C61 C62 1.465(14) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 O66 1.323(15) . ?
C62 C66 1.323(15) . ?
C62 O63 1.326(13) . ?
C62 C63 1.326(13) . ?
C63 C64 1.395(17) . ?
C63 H63 0.9300 . ?
C64 C65 1.285(16) . ?
C64 H64 0.9300 . ?
C65 C66 1.417(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
S71 C72 1.715(10) . ?
C72 N74 1.330(12) . ?
C72 S73 1.726(8) . ?
N74 C81 1.466(10) . ?
N74 C91 1.484(12) . ?
C81 C82 1.513(13) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C87 1.374(13) . ?
C82 C83 1.389(12) . ?
C83 C84 1.361(13) . ?
C83 H83 0.9300 . ?
C84 C85 1.338(14) . ?
C84 H84 0.9300 . ?
C85 C86 1.392(14) . ?
C85 N88 1.492(15) . ?
C86 C87 1.382(15) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
N88 O90 1.139(16) . ?
N88 O89 1.177(12) . ?
C91 C92 1.471(12) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 O96 1.314(13) . ?
C92 C96 1.314(13) . ?
C92 O93 1.339(13) . ?
C92 C93 1.339(13) . ?
C93 C94 1.399(14) . ?
C93 H93 0.9300 . ?
C94 C95 1.321(18) . ?
C94 H94 0.9300 . ?
C95 C96 1.377(15) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S41 Bi1 S11 85.15(8) . . ?
S41 Bi1 S13 89.09(8) . . ?
S11 Bi1 S13 65.38(7) . . ?
S41 Bi1 S71 89.63(8) . . ?
S11 Bi1 S71 74.02(8) . . ?
S13 Bi1 S71 139.35(7) . . ?
S41 Bi1 S43 64.79(7) . . ?
S11 Bi1 S43 132.40(8) . . ?
S13 Bi1 S43 77.52(8) . . ?
S71 Bi1 S43 136.83(7) . . ?
S41 Bi1 S73 88.37(8) . . ?
S11 Bi1 S73 134.41(7) . . ?
S13 Bi1 S73 159.65(7) . . ?
S71 Bi1 S73 60.83(7) . . ?
S43 Bi1 S73 83.14(7) . . ?
S41 Bi1 S73 163.22(8) . 3_665 ?
S11 Bi1 S73 78.17(7) . 3_665 ?
S13 Bi1 S73 82.28(7) . 3_665 ?
S71 Bi1 S73 87.64(7) . 3_665 ?
S43 Bi1 S73 126.44(6) . 3_665 ?
S73 Bi1 S73 104.64(6) . 3_665 ?
S41 Bi1 Bi1 141.46(7) . 3_665 ?
S11 Bi1 Bi1 112.55(6) . 3_665 ?
S13 Bi1 Bi1 129.19(5) . 3_665 ?
S71 Bi1 Bi1 65.05(5) . 3_665 ?
S43 Bi1 Bi1 113.85(6) . 3_665 ?
S73 Bi1 Bi1 54.42(5) . 3_665 ?
S73 Bi1 Bi1 50.22(5) 3_665 3_665 ?
C12 S11 Bi1 88.1(3) . . ?
N14 C12 S13 120.8(7) . . ?
N14 C12 S11 119.7(7) . . ?
S13 C12 S11 119.5(6) . . ?
C12 S13 Bi1 86.6(3) . . ?
C12 N14 C21 121.2(8) . . ?
C12 N14 C31 120.6(8) . . ?
C21 N14 C31 117.4(8) . . ?
N14 C21 C22 114.2(7) . . ?
N14 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N14 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 118.4(10) . . ?
C27 C22 C21 118.5(9) . . ?
C23 C22 C21 123.1(10) . . ?
C24 C23 C22 121.7(11) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.7(10) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.7(11) . . ?
C26 C25 N28 118.3(12) . . ?
C24 C25 N28 121.0(11) . . ?
C25 C26 C27 119.3(12) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 121.1(10) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O29 N28 O30 122.9(13) . . ?
O29 N28 C25 120.6(12) . . ?
O30 N28 C25 116.3(13) . . ?
C32 C31 N14 113.8(8) . . ?
C32 C31 H31A 108.8 . . ?
N14 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
N14 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C36 C32 O33 109.7(9) . . ?
C36 C32 C31 134.0(10) . . ?
O33 C32 C31 116.3(9) . . ?
C34 O33 C32 104.9(8) . . ?
C35 C34 O33 110.6(10) . . ?
C35 C34 H34 124.7 . . ?
O33 C34 H34 124.7 . . ?
C34 C35 C36 106.8(11) . . ?
C34 C35 H35 126.6 . . ?
C36 C35 H35 126.6 . . ?
C32 C36 C35 108.0(10) . . ?
C32 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
C42 S41 Bi1 91.6(3) . . ?
C42 S43 Bi1 81.5(3) . . ?
N44 C42 S43 121.6(7) . . ?
N44 C42 S41 117.7(7) . . ?
S43 C42 S41 120.7(6) . . ?
C42 N44 C51 121.8(8) . . ?
C42 N44 C61 123.2(8) . . ?
C51 N44 C61 114.7(8) . . ?
N44 C51 C52 112.8(8) . . ?
N44 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
N44 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C57 C52 C53 119.0(11) . . ?
C57 C52 C51 119.6(10) . . ?
C53 C52 C51 121.3(9) . . ?
C54 C53 C52 121.8(11) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 118.2(12) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C56 C55 C54 121.1(12) . . ?
C56 C55 N58 119.0(12) . . ?
C54 C55 N58 119.9(13) . . ?
C55 C56 C57 119.6(11) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C52 C57 C56 120.3(11) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
O59 N58 O60 121.5(14) . . ?
O59 N58 C55 120.1(15) . . ?
O60 N58 C55 118.4(14) . . ?
C62 C61 N44 108.9(9) . . ?
C62 C61 H61A 109.9 . . ?
N44 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
N44 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C66 C62 O63 108.3(11) . . ?
O66 C62 C63 108.3(11) . . ?
O66 C62 C61 132.4(11) . . ?
C66 C62 C61 132.4(11) . . ?
O63 C62 C61 119.3(11) . . ?
C63 C62 C61 119.3(11) . . ?
C62 C63 C64 108.6(11) . . ?
C62 C63 H63 125.7 . . ?
C64 C63 H63 125.7 . . ?
C65 C64 C63 107.5(13) . . ?
C65 C64 H64 126.2 . . ?
C63 C64 H64 126.2 . . ?
C64 C65 C66 108.1(13) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 H65 126.0 . . ?
C62 C66 C65 107.3(11) . . ?
C62 C66 H66 126.4 . . ?
C65 C66 H66 126.4 . . ?
C72 S71 Bi1 92.6(3) . . ?
N74 C72 S71 120.4(6) . . ?
N74 C72 S73 119.8(7) . . ?
S71 C72 S73 119.8(6) . . ?
C72 S73 Bi1 85.5(4) . . ?
C72 S73 Bi1 84.4(3) . 3_665 ?
Bi1 S73 Bi1 75.36(6) . 3_665 ?
C72 N74 C81 123.3(8) . . ?
C72 N74 C91 123.0(7) . . ?
C81 N74 C91 113.7(8) . . ?
N74 C81 C82 112.9(7) . . ?
N74 C81 H81A 109.0 . . ?
C82 C81 H81A 109.0 . . ?
N74 C81 H81B 109.0 . . ?
C82 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C87 C82 C83 119.3(10) . . ?
C87 C82 C81 120.3(9) . . ?
C83 C82 C81 120.3(9) . . ?
C84 C83 C82 120.5(10) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C85 C84 C83 119.3(10) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C84 C85 C86 122.8(10) . . ?
C84 C85 N88 119.5(10) . . ?
C86 C85 N88 117.7(11) . . ?
C87 C86 C85 117.4(11) . . ?
C87 C86 H86 121.3 . . ?
C85 C86 H86 121.3 . . ?
C82 C87 C86 120.6(10) . . ?
C82 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
O90 N88 O89 122.3(13) . . ?
O90 N88 C85 119.2(12) . . ?
O89 N88 C85 118.5(13) . . ?
C92 C91 N74 112.8(8) . . ?
C92 C91 H91A 109.0 . . ?
N74 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
N74 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C96 C92 O93 108.6(10) . . ?
O96 C92 C93 108.6(10) . . ?
O96 C92 C91 128.6(11) . . ?
C96 C92 C91 128.6(11) . . ?
O93 C92 C91 122.6(10) . . ?
C93 C92 C91 122.6(10) . . ?
C92 C93 C94 107.5(10) . . ?
C92 C93 H93 126.2 . . ?
C94 C93 H93 126.2 . . ?
C95 C94 C93 107.1(11) . . ?
C95 C94 H94 126.5 . . ?
C93 C94 H94 126.5 . . ?
C94 C95 C96 107.9(11) . . ?
C94 C95 H95 126.1 . . ?
C96 C95 H95 126.1 . . ?
C92 C96 C95 108.9(12) . . ?
C92 C96 H96 125.6 . . ?
C95 C96 H96 125.6 . . ?

_refine_diff_density_max         2.820
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.174

# start Validation Reply Form 

_vrf_PLAT910_1                   
;
    PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min      21 
    RESPONSE: This is a B Alert. This number of missing data 
    will have had no effect on the structure that was obtained 
;

_vrf_PLAT971_1                   
; 
     PROBLEM: Check Calcd Resid. Dens.  1.05A   From Bi1    2.77 eA-3
     PROBLEM: Check Calcd Resid. Dens.  0.94A   From Bi1    2.60 eA-3
     PROBLEM: Check Calcd Positive Resid. Density on Bi1    1.68 eA-3 
 RESPONSE: These are B Alerts and are due to the heavy metal atom 
           and the relatively poor quality of the crystal
;


# end Validation Reply Form





####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1866024'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H94 Bi2 N6 O6 S12'
_chemical_formula_weight         2230.45

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'

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

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

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

_cell_length_a                   13.8565(10)
_cell_length_b                   14.7079(11)
_cell_length_c                   24.3613(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.156(2)
_cell_angle_gamma                90
_cell_volume                     4834.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    74287
_cell_measurement_theta_min      1.899
_cell_measurement_theta_max      25.290

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.949
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_reflns_number            74287
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8772
_reflns_number_gt                7360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+15.0769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8770
_refine_ls_number_parameters     525
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.40897(2) 1.05057(2) 0.03828(2) 0.04373(11) Uani 1 1 d . . . . .
S11 S 0.49741(15) 1.17129(15) 0.12199(9) 0.0586(5) Uani 1 1 d . . . . .
C12 C 0.4088(5) 1.2478(5) 0.0918(3) 0.0491(18) Uani 1 1 d . . . . .
S13 S 0.31502(15) 1.21364(17) 0.03659(10) 0.0652(6) Uani 1 1 d . . . . .
N14 N 0.4106(5) 1.3325(5) 0.1111(3) 0.0628(18) Uani 1 1 d . . . . .
C21 C 0.3375(8) 1.4005(6) 0.0884(5) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.306351 1.384268 0.049798 0.092 Uiso 1 1 calc R U . . .
H21B H 0.370700 1.458307 0.087496 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2577(7) 1.4120(6) 0.1210(4) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.2362(9) 1.3484(7) 0.1566(5) 0.093(4) Uani 1 1 d . . . . .
H23 H 0.272816 1.294809 0.162056 0.112 Uiso 1 1 calc R U . . .
C24 C 0.1602(9) 1.3607(8) 0.1854(5) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.146851 1.316389 0.209854 0.115 Uiso 1 1 calc R U . . .
C25 C 0.1065(8) 1.4387(8) 0.1768(5) 0.086(3) Uani 1 1 d . . . . .
C26 C 0.1260(9) 1.5013(7) 0.1393(5) 0.090(3) Uani 1 1 d . . . . .
H26 H 0.086705 1.553058 0.131567 0.108 Uiso 1 1 calc R U . . .
C27 C 0.2021(8) 1.4891(6) 0.1130(4) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.216078 1.534182 0.089217 0.088 Uiso 1 1 calc R U . . .
O28 O 0.0300(7) 1.4582(7) 0.2013(5) 0.122(3) Uani 1 1 d . . . . .
C29 C 0.0130(11) 1.3985(11) 0.2428(7) 0.143(6) Uani 1 1 d . . . . .
H29A H -0.017560 1.343978 0.225360 0.215 Uiso 1 1 calc R U . . .
H29B H -0.029970 1.426957 0.263553 0.215 Uiso 1 1 calc R U . . .
H29C H 0.074918 1.383641 0.268059 0.215 Uiso 1 1 calc R U . . .
C31 C 0.4905(9) 1.3638(7) 0.1578(5) 0.088(3) Uani 1 1 d . . . . .
H31A H 0.460652 1.406638 0.179255 0.106 Uiso 1 1 calc R U . A 1
H31B H 0.510366 1.311531 0.181971 0.106 Uiso 1 1 calc R U . A 1
C32A C 0.5747(11) 1.4028(12) 0.1506(9) 0.066(6) Uiso 0.47(3) 1 d G . P B 1
C33A C 0.6494(13) 1.4334(13) 0.1949(8) 0.094(8) Uiso 0.47(3) 1 d G . P B 1
H33A H 0.644310 1.424545 0.231904 0.113 Uiso 0.47(3) 1 calc R U P B 1
C34A C 0.7319(12) 1.4772(14) 0.1838(10) 0.112(11) Uiso 0.47(3) 1 d G . P B 1
H34A H 0.781881 1.497691 0.213475 0.134 Uiso 0.47(3) 1 calc R U P B 1
C35A C 0.7395(12) 1.4904(15) 0.1285(12) 0.107(12) Uiso 0.47(3) 1 d G . P B 1
H35A H 0.794659 1.519737 0.121097 0.129 Uiso 0.47(3) 1 calc R U P B 1
C36A C 0.6647(14) 1.4598(14) 0.0842(9) 0.116(10) Uiso 0.47(3) 1 d G . P B 1
H36A H 0.669865 1.468638 0.047148 0.139 Uiso 0.47(3) 1 calc R U P B 1
C37A C 0.5823(12) 1.4160(13) 0.0952(8) 0.083(7) Uiso 0.47(3) 1 d G . P B 1
H37A H 0.532292 1.395493 0.065576 0.100 Uiso 0.47(3) 1 calc R U P B 1
C32B C 0.5727(9) 1.4119(10) 0.1277(8) 0.060(5) Uiso 0.53(3) 1 d G . P B 2
C33B C 0.6516(11) 1.4531(11) 0.1649(7) 0.088(7) Uiso 0.53(3) 1 d G . P B 2
H33B H 0.654545 1.452399 0.203393 0.106 Uiso 0.53(3) 1 calc R U P B 2
C34B C 0.7260(10) 1.4955(12) 0.1445(9) 0.096(10) Uiso 0.53(3) 1 d G . P B 2
H34B H 0.778813 1.523048 0.169353 0.115 Uiso 0.53(3) 1 calc R U P B 2
C35B C 0.7216(11) 1.4966(12) 0.0869(9) 0.102(8) Uiso 0.53(3) 1 d G . P B 2
H35B H 0.771434 1.524871 0.073259 0.122 Uiso 0.53(3) 1 calc R U P B 2
C36B C 0.6427(13) 1.4553(12) 0.0497(7) 0.112(9) Uiso 0.53(3) 1 d G . P B 2
H36B H 0.639787 1.456047 0.011204 0.134 Uiso 0.53(3) 1 calc R U P B 2
C37B C 0.5683(10) 1.4130(11) 0.0701(7) 0.089(7) Uiso 0.53(3) 1 d G . P B 2
H37B H 0.515517 1.385397 0.045242 0.107 Uiso 0.53(3) 1 calc R U P B 2
S41 S 0.30834(14) 0.99452(17) 0.11349(8) 0.0560(5) Uani 1 1 d . . . . .
C42 C 0.2095(5) 0.9684(5) 0.0587(3) 0.0468(18) Uani 1 1 d . . . . .
S43 S 0.21620(14) 0.98668(15) -0.00878(8) 0.0502(5) Uani 1 1 d . . . . .
N44 N 0.1291(4) 0.9285(4) 0.0711(3) 0.0407(13) Uani 1 1 d . . . . .
C51 C 0.1126(5) 0.9204(6) 0.1276(3) 0.0495(18) Uani 1 1 d . . . . .
H51A H 0.174752 0.930048 0.154818 0.059 Uiso 1 1 calc R U . . .
H51B H 0.089781 0.859458 0.132983 0.059 Uiso 1 1 calc R U . . .
C52 C 0.0371(5) 0.9885(6) 0.1379(3) 0.0490(18) Uani 1 1 d . . . . .
C53 C 0.0406(6) 1.0772(6) 0.1230(3) 0.054(2) Uani 1 1 d . . . . .
H53 H 0.092118 1.096682 0.107234 0.065 Uiso 1 1 calc R U . . .
C54 C -0.0300(8) 1.1394(7) 0.1307(4) 0.075(3) Uani 1 1 d . . . . .
H54 H -0.026113 1.199759 0.119973 0.090 Uiso 1 1 calc R U . . .
C55 C -0.1063(8) 1.1109(10) 0.1544(4) 0.092(4) Uani 1 1 d . . . . .
C56 C -0.1112(8) 1.0225(9) 0.1689(5) 0.089(3) Uani 1 1 d . . . . .
H56 H -0.162844 1.002925 0.184485 0.106 Uiso 1 1 calc R U . . .
C57 C -0.0409(7) 0.9614(7) 0.1608(4) 0.075(3) Uani 1 1 d . . . . .
H57 H -0.045744 0.900851 0.170876 0.091 Uiso 1 1 calc R U . . .
O58 O -0.1800(8) 1.1644(8) 0.1653(5) 0.137(3) Uani 1 1 d . U . . .
C59 C -0.2150(14) 1.2304(13) 0.1313(8) 0.164(7) Uani 1 1 d . U . . .
H59A H -0.164142 1.275076 0.132079 0.246 Uiso 1 1 calc R U . . .
H59B H -0.269919 1.257934 0.142914 0.246 Uiso 1 1 calc R U . . .
H59C H -0.236789 1.207155 0.093682 0.246 Uiso 1 1 calc R U . . .
C61 C 0.0469(5) 0.8960(5) 0.0261(3) 0.0461(17) Uani 1 1 d . . . . .
H61A H 0.045698 0.931273 -0.007731 0.055 Uiso 1 1 calc R U . . .
H61B H -0.015006 0.906950 0.037193 0.055 Uiso 1 1 calc R U . . .
C62 C 0.0531(6) 0.7964(5) 0.0123(3) 0.0501(18) Uani 1 1 d . . . . .
C63 C -0.0319(8) 0.7477(7) -0.0045(5) 0.090(3) Uani 1 1 d . . . . .
H63 H -0.092717 0.774772 -0.005042 0.108 Uiso 1 1 calc R U . . .
C64 C -0.0283(13) 0.6590(10) -0.0207(7) 0.132(6) Uani 1 1 d . . . . .
H64 H -0.086857 0.626148 -0.031656 0.158 Uiso 1 1 calc R U . . .
C65 C 0.0598(16) 0.6178(9) -0.0211(7) 0.135(6) Uani 1 1 d . . . . .
H65 H 0.060462 0.557184 -0.031837 0.162 Uiso 1 1 calc R U . . .
C66 C 0.1470(12) 0.6645(8) -0.0058(6) 0.105(4) Uani 1 1 d . . . . .
C67 C 0.1411(7) 0.7553(6) 0.0117(4) 0.072(3) Uani 1 1 d . . . . .
H67 H 0.199400 0.788493 0.023095 0.087 Uiso 1 1 calc R U . . .
S71 S 0.60147(16) 0.96122(15) 0.09527(11) 0.0640(6) Uani 1 1 d . . . . .
C72 C 0.5440(5) 0.8572(5) 0.0827(3) 0.0484(18) Uani 1 1 d . . . . .
S73 S 0.45376(14) 0.84354(15) 0.02190(9) 0.0524(5) Uani 1 1 d . . . . .
N74 N 0.5704(4) 0.7890(4) 0.1191(3) 0.0473(15) Uani 1 1 d . . . . .
C81 C 0.5251(6) 0.6971(5) 0.1103(4) 0.0528(19) Uani 1 1 d . . . . .
H81A H 0.576229 0.651524 0.122305 0.063 Uiso 1 1 calc R U . . .
H81B H 0.496773 0.688004 0.070485 0.063 Uiso 1 1 calc R U . . .
C82 C 0.4461(5) 0.6847(5) 0.1425(4) 0.0514(19) Uani 1 1 d . . . . .
C83 C 0.3566(7) 0.7282(7) 0.1249(5) 0.080(3) Uani 1 1 d . U . . .
H83 H 0.345435 0.762962 0.092185 0.096 Uiso 1 1 calc R U . . .
C84 C 0.2828(8) 0.7219(8) 0.1546(5) 0.085(3) Uani 1 1 d . U . . .
H84 H 0.223526 0.753084 0.141745 0.102 Uiso 1 1 calc R U . . .
C85 C 0.2951(6) 0.6719(7) 0.2012(4) 0.069(2) Uani 1 1 d . . . . .
C86 C 0.3808(7) 0.6256(7) 0.2196(4) 0.069(3) Uani 1 1 d . . . . .
H86 H 0.389680 0.589909 0.251866 0.083 Uiso 1 1 calc R U . . .
C87 C 0.4571(6) 0.6318(6) 0.1896(4) 0.062(2) Uani 1 1 d . . . . .
H87 H 0.515528 0.599319 0.202255 0.074 Uiso 1 1 calc R U . . .
O88 O 0.2142(5) 0.6710(5) 0.2258(3) 0.094(2) Uani 1 1 d . . . . .
C89 C 0.2218(9) 0.6161(9) 0.2717(5) 0.101(4) Uani 1 1 d . . . . .
H89A H 0.231830 0.554458 0.261401 0.152 Uiso 1 1 calc R U . . .
H89B H 0.161902 0.619994 0.285142 0.152 Uiso 1 1 calc R U . . .
H89C H 0.276867 0.635331 0.300918 0.152 Uiso 1 1 calc R U . . .
C91 C 0.6433(5) 0.7987(6) 0.1721(3) 0.0538(19) Uani 1 1 d . . . . .
H91A H 0.617557 0.770237 0.201776 0.065 Uiso 1 1 calc R U . . .
H91B H 0.652161 0.862873 0.181026 0.065 Uiso 1 1 calc R U . . .
C92 C 0.7426(6) 0.7577(6) 0.1719(3) 0.0535(19) Uani 1 1 d . . . . .
C93 C 0.7979(9) 0.7190(8) 0.2205(5) 0.097(4) Uani 1 1 d . . . . .
H93 H 0.773570 0.716530 0.253007 0.116 Uiso 1 1 calc R U . . .
C94 C 0.8923(9) 0.6832(9) 0.2199(6) 0.100(4) Uani 1 1 d . U . . .
H94 H 0.930398 0.656328 0.252182 0.120 Uiso 1 1 calc R U . . .
C95 C 0.9266(10) 0.6876(9) 0.1740(6) 0.099(4) Uani 1 1 d . U . . .
H95 H 0.990521 0.667078 0.175261 0.119 Uiso 1 1 calc R U . . .
C96 C 0.8733(8) 0.7204(8) 0.1259(6) 0.098(4) Uani 1 1 d . . . . .
H96 H 0.897215 0.718152 0.093183 0.117 Uiso 1 1 calc R U . . .
C97 C 0.7811(7) 0.7580(7) 0.1251(5) 0.076(3) Uani 1 1 d . . . . .
H97 H 0.744841 0.784029 0.092042 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S41 2.673(2) . ?
Bi1 S13 2.725(2) . ?
Bi1 S11 2.770(2) . ?
Bi1 S43 2.8176(19) . ?
Bi1 S71 3.014(2) . ?
Bi1 S73 3.0761(19) 3_675 ?
Bi1 S73 3.151(2) . ?
Bi1 S71 3.228(3) 3_675 ?
Bi1 Bi1 3.7681(5) 3_675 ?
S11 C12 1.705(8) . ?
C12 N14 1.330(10) . ?
C12 S13 1.718(8) . ?
N14 C21 1.441(12) . ?
N14 C31 1.468(12) . ?
C21 C22 1.511(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.354(13) . ?
C22 C27 1.360(13) . ?
C23 C24 1.404(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(15) . ?
C24 H24 0.9300 . ?
C25 O28 1.361(13) . ?
C25 C26 1.366(16) . ?
C26 C27 1.364(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O28 C29 1.399(16) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32A 1.346(16) . ?
C31 C32B 1.648(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9300 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9300 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9300 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9300 . ?
C37A H37A 0.9300 . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9300 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9300 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9300 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9300 . ?
C37B H37B 0.9300 . ?
S41 C42 1.725(8) . ?
C42 N44 1.353(9) . ?
C42 S43 1.689(8) . ?
N44 C51 1.449(9) . ?
N44 C61 1.470(9) . ?
C51 C52 1.510(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.357(12) . ?
C52 C57 1.383(11) . ?
C53 C54 1.383(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.380(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.353(17) . ?
C55 O58 1.362(13) . ?
C56 C57 1.372(14) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
O58 C59 1.297(18) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 C62 1.509(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.360(12) . ?
C62 C67 1.364(12) . ?
C63 C64 1.367(17) . ?
C63 H63 0.9300 . ?
C64 C65 1.36(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.37(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.410(15) . ?
C67 H67 0.9300 . ?
S71 C72 1.719(8) . ?
C72 N74 1.333(9) . ?
C72 S73 1.719(8) . ?
N74 C91 1.455(9) . ?
N74 C81 1.485(10) . ?
C81 C82 1.496(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C87 1.366(11) . ?
C82 C83 1.375(12) . ?
C83 C84 1.384(13) . ?
C83 H83 0.9300 . ?
C84 C85 1.331(13) . ?
C84 H84 0.9300 . ?
C85 C86 1.353(13) . ?
C85 O88 1.386(11) . ?
C86 C87 1.418(12) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
O88 C89 1.364(12) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C91 C92 1.505(11) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C97 1.363(12) . ?
C92 C93 1.378(12) . ?
C93 C94 1.414(16) . ?
C93 H93 0.9300 . ?
C94 C95 1.311(16) . ?
C94 H94 0.9300 . ?
C95 C96 1.326(16) . ?
C95 H95 0.9300 . ?
C96 C97 1.389(14) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S41 Bi1 S13 87.70(8) . . ?
S41 Bi1 S11 84.58(7) . . ?
S13 Bi1 S11 64.96(6) . . ?
S41 Bi1 S43 65.28(6) . . ?
S13 Bi1 S43 83.22(7) . . ?
S11 Bi1 S43 137.13(6) . . ?
S41 Bi1 S71 95.44(7) . . ?
S13 Bi1 S71 139.50(6) . . ?
S11 Bi1 S71 75.14(6) . . ?
S43 Bi1 S71 134.40(6) . . ?
S41 Bi1 S73 163.45(6) . 3_675 ?
S13 Bi1 S73 83.82(7) . 3_675 ?
S11 Bi1 S73 78.96(6) . 3_675 ?
S43 Bi1 S73 127.35(5) . 3_675 ?
S71 Bi1 S73 82.06(6) . 3_675 ?
S41 Bi1 S73 86.40(6) . . ?
S13 Bi1 S73 162.92(6) . . ?
S11 Bi1 S73 130.21(6) . . ?
S43 Bi1 S73 79.75(6) . . ?
S71 Bi1 S73 57.17(5) . . ?
S73 Bi1 S73 105.54(5) 3_675 . ?
S41 Bi1 S71 139.78(6) . 3_675 ?
S13 Bi1 S71 96.91(7) . 3_675 ?
S11 Bi1 S71 133.40(6) . 3_675 ?
S43 Bi1 S71 75.58(5) . 3_675 ?
S71 Bi1 S71 105.83(5) . 3_675 ?
S73 Bi1 S71 55.78(5) 3_675 3_675 ?
S73 Bi1 S71 77.61(5) . 3_675 ?
S41 Bi1 Bi1 136.89(5) . 3_675 ?
S13 Bi1 Bi1 135.35(6) . 3_675 ?
S11 Bi1 Bi1 112.56(5) . 3_675 ?
S43 Bi1 Bi1 110.27(4) . 3_675 ?
S71 Bi1 Bi1 55.52(5) . 3_675 ?
S73 Bi1 Bi1 53.68(4) 3_675 3_675 ?
S73 Bi1 Bi1 51.86(4) . 3_675 ?
S71 Bi1 Bi1 50.31(4) 3_675 3_675 ?
C12 S11 Bi1 87.2(3) . . ?
N14 C12 S11 120.8(6) . . ?
N14 C12 S13 120.1(6) . . ?
S11 C12 S13 119.1(4) . . ?
C12 S13 Bi1 88.4(3) . . ?
C12 N14 C21 123.9(8) . . ?
C12 N14 C31 121.2(8) . . ?
C21 N14 C31 114.9(8) . . ?
N14 C21 C22 114.2(8) . . ?
N14 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N14 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C27 117.9(9) . . ?
C23 C22 C21 123.6(8) . . ?
C27 C22 C21 118.5(8) . . ?
C22 C23 C24 122.0(10) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 118.6(10) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 O28 124.3(12) . . ?
C24 C25 C26 119.2(10) . . ?
O28 C25 C26 116.4(11) . . ?
C27 C26 C25 121.1(10) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C22 C27 C26 121.1(10) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C25 O28 C29 117.5(11) . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32A C31 N14 123.8(13) . . ?
N14 C31 C32B 105.5(9) . . ?
C32A C31 H31A 106.4 . . ?
N14 C31 H31A 106.4 . . ?
C32A C31 H31B 106.4 . . ?
N14 C31 H31B 106.4 . . ?
H31A C31 H31B 106.5 . . ?
C31 C32A C33A 123.5(13) . . ?
C31 C32A C37A 116.4(13) . . ?
C33A C32A C37A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B C31 114.7(10) . . ?
C37B C32B C31 125.3(10) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C42 S41 Bi1 89.1(3) . . ?
N44 C42 S43 121.2(6) . . ?
N44 C42 S41 118.2(6) . . ?
S43 C42 S41 120.5(5) . . ?
C42 S43 Bi1 85.1(3) . . ?
C42 N44 C51 124.3(6) . . ?
C42 N44 C61 120.7(6) . . ?
C51 N44 C61 114.9(6) . . ?
N44 C51 C52 111.6(6) . . ?
N44 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
N44 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C57 117.6(8) . . ?
C53 C52 C51 121.7(7) . . ?
C57 C52 C51 120.7(8) . . ?
C52 C53 C54 122.1(9) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 119.2(10) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 O58 114.8(12) . . ?
C56 C55 C54 119.3(9) . . ?
O58 C55 C54 125.9(13) . . ?
C55 C56 C57 120.9(10) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 120.9(10) . . ?
C56 C57 H57 119.5 . . ?
C52 C57 H57 119.5 . . ?
C59 O58 C55 119.7(13) . . ?
O58 C59 H59A 109.5 . . ?
O58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N44 C61 C62 114.0(6) . . ?
N44 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N44 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.6 . . ?
C63 C62 C67 118.5(9) . . ?
C63 C62 C61 119.3(8) . . ?
C67 C62 C61 121.9(7) . . ?
C62 C63 C64 120.3(12) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 121.1(13) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 120.8(12) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 116.8(13) . . ?
C62 C67 C66 122.4(11) . . ?
C62 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
C72 S71 Bi1 88.9(3) . . ?
C72 S71 Bi1 81.9(3) . 3_675 ?
Bi1 S71 Bi1 74.17(5) . 3_675 ?
N74 C72 S73 121.3(6) . . ?
N74 C72 S71 120.4(6) . . ?
S73 C72 S71 118.3(4) . . ?
C72 S73 Bi1 86.8(2) . 3_675 ?
C72 S73 Bi1 84.5(3) . . ?
Bi1 S73 Bi1 74.46(5) 3_675 . ?
C72 N74 C91 123.1(7) . . ?
C72 N74 C81 123.2(6) . . ?
C91 N74 C81 113.7(6) . . ?
N74 C81 C82 111.8(6) . . ?
N74 C81 H81A 109.2 . . ?
C82 C81 H81A 109.2 . . ?
N74 C81 H81B 109.2 . . ?
C82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C87 C82 C83 116.6(8) . . ?
C87 C82 C81 123.7(7) . . ?
C83 C82 C81 119.7(8) . . ?
C82 C83 C84 121.9(10) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 H83 119.1 . . ?
C85 C84 C83 121.1(10) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 119.5(9) . . ?
C84 C85 O88 114.5(9) . . ?
C86 C85 O88 126.0(9) . . ?
C85 C86 C87 119.9(8) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C82 C87 C86 121.0(8) . . ?
C82 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C89 O88 C85 116.2(9) . . ?
O88 C89 H89A 109.5 . . ?
O88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N74 C91 C92 114.0(7) . . ?
N74 C91 H91A 108.7 . . ?
C92 C91 H91A 108.7 . . ?
N74 C91 H91B 108.7 . . ?
C92 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C97 C92 C93 118.2(9) . . ?
C97 C92 C91 122.3(7) . . ?
C93 C92 C91 119.5(9) . . ?
C92 C93 C94 118.7(11) . . ?
C92 C93 H93 120.7 . . ?
C94 C93 H93 120.7 . . ?
C95 C94 C93 120.4(12) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 122.4(13) . . ?
C94 C95 H95 118.8 . . ?
C96 C95 H95 118.8 . . ?
C95 C96 C97 118.8(12) . . ?
C95 C96 H96 120.6 . . ?
C97 C96 H96 120.6 . . ?
C92 C97 C96 121.4(10) . . ?
C92 C97 H97 119.3 . . ?
C96 C97 H97 119.3 . . ?

_refine_diff_density_max         2.166
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.122


# start Validation Reply Form


_vrf_PLAT201_6                   
;
   PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 
   RESPONSE: These atoms are disordered and refined with reduced occupancy
;


_vrf_PLAT232_6                   
;
     PROBLEM: Hirshfeld Test Diff (M-X)  Bi1--S71      .       11.8 s.u.  
     RESPONSE: This is a heavy atom problem
;

# end Validation Reply Form




####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1866020'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H73 Bi2 Br6 Cl N12 S12'
_chemical_formula_weight         2568.13

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1582(8)
_cell_length_b                   12.5194(10)
_cell_length_c                   16.8066(14)
_cell_angle_alpha                99.065(7)
_cell_angle_beta                 101.081(7)
_cell_angle_gamma                92.411(6)
_cell_volume                     2268.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11072
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             1245
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    6.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            11072
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.305
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7853
_reflns_number_gt                5689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+26.7126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7853
_refine_ls_number_parameters     571
_refine_ls_number_restraints     560
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.67770(4) 0.65225(5) 0.84635(4) 0.0321(2) Uani 1 1 d . . . . .
S11 S 0.5993(3) 0.8296(3) 0.9400(3) 0.0373(9) Uani 1 1 d . . . . .
C12 C 0.6357(12) 0.7679(12) 1.0251(10) 0.031(2) Uani 1 1 d . . . . .
S13 S 0.6821(4) 0.6367(3) 1.0124(3) 0.0435(11) Uani 1 1 d . . . . .
N14 N 0.6312(11) 0.8182(11) 1.1002(9) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.6594(14) 0.7701(14) 1.1753(11) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.704481 0.824159 1.219937 0.054 Uiso 1 1 calc R U . . .
H21B H 0.711128 0.710721 1.166483 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5460(16) 0.7289(15) 1.1988(12) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.4759(16) 0.6392(16) 1.1579(13) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.499411 0.604035 1.110970 0.069 Uiso 1 1 calc R U . . .
N24 N 0.3757(14) 0.5947(14) 1.1775(11) 0.067(4) Uani 1 1 d . . . . .
C25 C 0.3381(18) 0.6486(17) 1.2390(14) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.262102 0.627118 1.248666 0.074 Uiso 1 1 calc R U . . .
C26 C 0.400(2) 0.731(2) 1.2877(16) 0.088(6) Uani 1 1 d . U . . .
H26 H 0.376394 0.760240 1.335994 0.106 Uiso 1 1 calc R U . . .
C27 C 0.506(2) 0.775(2) 1.2660(15) 0.087(5) Uani 1 1 d . U . . .
H27 H 0.548299 0.836800 1.298696 0.104 Uiso 1 1 calc R U . . .
C31 C 0.5963(14) 0.9296(13) 1.1145(11) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.531787 0.932807 1.145919 0.051 Uiso 1 1 calc R U . . .
H31B H 0.563648 0.950821 1.061924 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7028(14) 1.0100(13) 1.1604(10) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.8224(14) 0.9930(13) 1.1547(11) 0.043(3) Uani 1 1 d . . . . .
H33 H 0.840049 0.930834 1.122158 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9164(16) 1.0687(15) 1.1976(12) 0.051(3) Uani 1 1 d . . . . .
H34 H 0.996848 1.056692 1.193505 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8926(18) 1.1586(18) 1.2446(14) 0.068(5) Uani 1 1 d . . . . .
C36 C 0.772(2) 1.1824(19) 1.2493(15) 0.080(6) Uani 1 1 d . . . . .
H36 H 0.754814 1.247532 1.278242 0.096 Uiso 1 1 calc R U . . .
C37 C 0.6787(17) 1.1016(15) 1.2073(12) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.598248 1.111910 1.212232 0.069 Uiso 1 1 calc R U . . .
Br3 Br 1.0198(3) 1.2627(3) 1.30543(18) 0.1128(11) Uani 1 1 d . . . . .
S41 S 0.6549(4) 0.5676(4) 0.6641(3) 0.0471(11) Uani 1 1 d . . . . .
C42 C 0.6232(14) 0.6958(13) 0.6521(11) 0.044(4) Uani 1 1 d . . . . .
S43 S 0.6142(4) 0.7929(3) 0.7337(3) 0.0418(10) Uani 1 1 d . . . . .
N44 N 0.6064(19) 0.7248(15) 0.5771(13) 0.0838(16) Uani 1 1 d . . . . .
C51A C 0.606(2) 0.6448(19) 0.5000(15) 0.0803(15) Uani 0.5 1 d . . P A 1
H51A H 0.554763 0.667483 0.453124 0.096 Uiso 0.5 1 calc R U P A 1
H51B H 0.574429 0.573588 0.505451 0.096 Uiso 0.5 1 calc R U P A 1
C52A C 0.7481(19) 0.640(2) 0.4862(12) 0.075(7) Uani 0.5 1 d G . P A 1
C53A C 0.799(3) 0.718(2) 0.4493(17) 0.083(6) Uani 0.5 1 d G U P A 1
H53A H 0.762007 0.782256 0.444683 0.099 Uiso 0.5 1 calc R U P A 1
C54A C 0.905(2) 0.699(2) 0.4194(14) 0.091(6) Uani 0.5 1 d G U P A 1
H54A H 0.939485 0.750917 0.394699 0.110 Uiso 0.5 1 calc R U P A 1
C55A C 0.9608(17) 0.603(2) 0.4264(9) 0.086(6) Uani 0.5 1 d G U P A 1
C56A C 0.910(2) 0.525(2) 0.4633(18) 0.095(6) Uani 0.5 1 d G U P A 1
H56A H 0.946856 0.460391 0.467920 0.114 Uiso 0.5 1 calc R U P A 1
C57A C 0.803(2) 0.544(2) 0.4932(17) 0.079(9) Uani 0.5 1 d G . P A 1
H57A H 0.769378 0.491728 0.517905 0.094 Uiso 0.5 1 calc R U P A 1
Br5A Br 1.0986(7) 0.5978(7) 0.3824(5) 0.131(3) Uani 0.5 1 d . . P A 1
C61B C 0.606(2) 0.6448(19) 0.5000(15) 0.0803(15) Uani 0.5 1 d . . P A 2
H61A H 0.611887 0.572601 0.513881 0.096 Uiso 0.5 1 calc R U P A 2
H61B H 0.528986 0.645226 0.461980 0.096 Uiso 0.5 1 calc R U P A 2
C62B C 0.699(3) 0.666(3) 0.4617(19) 0.0853(18) Uani 0.5 1 d G U P A 2
C63B C 0.668(2) 0.672(3) 0.3785(19) 0.088(4) Uani 0.5 1 d G U P A 2
H63B H 0.587534 0.654753 0.350196 0.106 Uiso 0.5 1 calc R U P A 2
N64B N 0.757(3) 0.704(3) 0.3376(14) 0.094(4) Uani 0.5 1 d G U P A 2
H64B H 0.737458 0.707986 0.286167 0.112 Uiso 0.5 1 calc R U P A 2
C65B C 0.877(2) 0.730(3) 0.3800(19) 0.089(4) Uani 0.5 1 d G U P A 2
H65B H 0.936391 0.751472 0.352625 0.107 Uiso 0.5 1 calc R U P A 2
C66B C 0.908(2) 0.724(3) 0.4632(19) 0.091(4) Uani 0.5 1 d G U P A 2
H66B H 0.988551 0.741096 0.491492 0.110 Uiso 0.5 1 calc R U P A 2
C67B C 0.819(3) 0.692(3) 0.5040(15) 0.092(4) Uani 0.5 1 d G U P A 2
H67B H 0.840202 0.687550 0.559712 0.110 Uiso 0.5 1 calc R U P A 2
Br6B Br 0.0525(7) 0.9753(7) 0.5651(6) 0.150(3) Uani 0.5 1 d . . P B 2
C51 C 0.586(2) 0.8362(19) 0.5629(16) 0.0841(16) Uani 1 1 d . . . . .
H51C H 0.603812 0.844206 0.509895 0.101 Uiso 1 1 calc R U . . .
H51D H 0.641939 0.886464 0.604722 0.101 Uiso 1 1 calc R U . . .
C52 C 0.456(2) 0.8659(19) 0.5647(12) 0.070(3) Uani 1 1 d . . . . .
C57 C 0.354(2) 0.791(2) 0.5484(14) 0.084(5) Uani 1 1 d . . . . .
H57 H 0.363651 0.716836 0.536922 0.100 Uiso 1 1 calc R U . . .
C56 C 0.240(3) 0.827(2) 0.5496(17) 0.098(7) Uani 1 1 d . . . . .
H56 H 0.171609 0.778020 0.539291 0.117 Uiso 1 1 calc R U . . .
C55 C 0.226(2) 0.938(2) 0.5661(14) 0.082(5) Uani 1 1 d . . . . .
H55 H 0.147769 0.962422 0.564693 0.098 Uiso 0.5 1 calc R U P B 1
C54 C 0.323(2) 1.0114(19) 0.5841(13) 0.088(5) Uani 0.5 1 d . . P B 2
H54 H 0.314359 1.085415 0.596382 0.105 Uiso 0.5 1 calc R U P B 2
C53 C 0.431(2) 0.973(2) 0.5835(14) 0.084(5) Uani 1 1 d . . . . .
H53B H 0.497509 1.023863 0.597260 0.101 Uiso 0.5 1 calc R U P B 2
H53 H 0.497509 1.023863 0.597260 0.101 Uiso 0.5 1 calc R U P B 1
N64A N 0.323(2) 1.0114(19) 0.5841(13) 0.088(5) Uani 0.5 1 d . . P B 1
S71 S 0.8996(3) 0.5394(3) 0.8696(3) 0.0366(10) Uani 1 1 d . . . . .
S73 S 0.8850(3) 0.7779(3) 0.9047(3) 0.0394(10) Uani 1 1 d . . . . .
C72 C 0.9709(12) 0.6644(12) 0.9036(11) 0.036(3) Uani 1 1 d . . . . .
N74 N 1.0915(9) 0.6827(10) 0.9361(8) 0.035(2) Uani 1 1 d . . . . .
C91 C 1.1505(13) 0.7901(12) 0.9751(11) 0.041(2) Uani 1 1 d . . . . .
H91A H 1.109577 0.844368 0.946810 0.049 Uiso 1 1 calc R U . . .
H91B H 1.234851 0.793019 0.968211 0.049 Uiso 1 1 calc R U . . .
C92 C 1.1490(13) 0.8181(12) 1.0644(11) 0.040(3) Uani 1 1 d . . . . .
C93 C 1.0781(14) 0.7586(14) 1.1055(11) 0.046(3) Uani 1 1 d . . . . .
H93 H 1.029696 0.697412 1.076111 0.055 Uiso 1 1 calc R U . . .
C94 C 1.0782(17) 0.7880(16) 1.1872(12) 0.059(4) Uani 1 1 d . . . . .
H94 H 1.029906 0.747465 1.212643 0.071 Uiso 1 1 calc R U . . .
C95 C 1.148(2) 0.8758(19) 1.2311(14) 0.084(7) Uani 1 1 d . . . . .
C96 C 1.217(3) 0.939(2) 1.1935(15) 0.101(9) Uani 1 1 d . . . . .
H96 H 1.262735 1.001522 1.223609 0.121 Uiso 1 1 calc R U . . .
C97 C 1.2180(19) 0.9097(16) 1.1112(14) 0.068(5) Uani 1 1 d . . . . .
H97 H 1.265572 0.951791 1.086383 0.082 Uiso 1 1 calc R U . . .
Br9B Br 1.1504(4) 0.9171(3) 1.34428(19) 0.1495(17) Uani 1 1 d . . . . .
C81 C 1.1733(12) 0.5924(13) 0.9401(11) 0.042(2) Uani 1 1 d . . . . .
H81A H 1.125059 0.525520 0.938425 0.050 Uiso 1 1 calc R U . . .
H81B H 1.232260 0.606533 0.991785 0.050 Uiso 1 1 calc R U . . .
C82 C 1.2394(13) 0.5796(13) 0.8707(12) 0.044(3) Uani 1 1 d . . . . .
C83 C 1.3608(13) 0.6100(12) 0.8806(12) 0.042(3) Uani 1 1 d . . . . .
H83 H 1.400620 0.640515 0.933686 0.050 Uiso 1 1 calc R U . . .
N84 N 1.4280(12) 0.6014(11) 0.8247(10) 0.049(3) Uani 1 1 d . . . . .
C85 C 1.3709(19) 0.5583(19) 0.7497(15) 0.076(5) Uani 1 1 d . U . . .
H85 H 1.413608 0.553514 0.707061 0.091 Uiso 1 1 calc R U . . .
C86 C 1.248(2) 0.519(2) 0.7325(16) 0.087(5) Uani 1 1 d . U . . .
H86 H 1.209921 0.485334 0.679907 0.104 Uiso 1 1 calc R U . . .
C87 C 1.1837(18) 0.5330(19) 0.7959(14) 0.073(4) Uani 1 1 d . U . . .
H87 H 1.101249 0.509305 0.785773 0.087 Uiso 1 1 calc R U . . .
Cl1B Cl 0.8623(8) 0.4470(8) 0.5774(7) 0.050(3) Uani 0.5 1 d . . P C 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S73 2.669(4) . ?
Bi1 N84 2.773(13) 1_455 ?
Bi1 S11 2.787(4) . ?
Bi1 S43 2.798(4) . ?
Bi1 S13 2.819(5) . ?
Bi1 S71 2.894(3) . ?
Bi1 S41 3.038(5) . ?
S11 C12 1.720(15) . ?
C12 N14 1.33(2) . ?
C12 S13 1.737(14) . ?
N14 C31 1.459(19) . ?
N14 C21 1.47(2) . ?
C21 C22 1.49(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.35(3) . ?
C22 C23 1.35(3) . ?
C23 N24 1.35(2) . ?
C23 H23 0.9300 . ?
N24 C25 1.29(3) . ?
C25 C26 1.29(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.41(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C31 C32 1.52(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.35(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.39(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.34(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.40(3) . ?
C35 Br3 1.90(2) . ?
C36 C37 1.42(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
S41 C42 1.692(16) . ?
C42 N44 1.35(2) . ?
C42 S43 1.704(19) . ?
N44 C51 1.47(3) . ?
N44 C51A 1.51(3) . ?
N44 C61B 1.51(3) . ?
C51A C52A 1.64(3) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9300 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9300 . ?
C55A C56A 1.3900 . ?
C55A Br5A 1.83(2) . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9300 . ?
C57A H57A 0.9300 . ?
C61B C62B 1.36(3) . ?
C61B H61A 0.9700 . ?
C61B H61B 0.9700 . ?
C62B C63B 1.3900 . ?
C62B C67B 1.3900 . ?
C63B N64B 1.3900 . ?
C63B H63B 0.9300 . ?
N64B C65B 1.3900 . ?
N64B H64B 0.8600 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9300 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9300 . ?
C67B H67B 0.9300 . ?
Br6B C55 2.00(3) . ?
Br6B Br6B 2.457(18) 2_576 ?
C51 C52 1.51(3) . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C52 C53 1.38(3) . ?
C52 C57 1.40(3) . ?
C57 C56 1.38(3) . ?
C57 H57 0.9300 . ?
C56 C55 1.40(3) . ?
C56 H56 0.9300 . ?
C55 N64A 1.34(3) . ?
C55 C54 1.34(3) . ?
C55 H55 0.9300 . ?
C54 C53 1.31(3) . ?
C54 H54 0.9300 . ?
C53 N64A 1.31(3) . ?
C53 H53B 0.9300 . ?
C53 H53 0.9300 . ?
S71 C72 1.687(15) . ?
S73 C72 1.747(14) . ?
C72 N74 1.346(17) . ?
N74 C91 1.466(19) . ?
N74 C81 1.484(17) . ?
C91 C92 1.49(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C97 1.39(2) . ?
C92 C93 1.41(2) . ?
C93 C94 1.36(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.35(3) . ?
C94 H94 0.9300 . ?
C95 C96 1.38(3) . ?
C95 Br9B 1.89(2) . ?
C96 C97 1.38(3) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C81 C82 1.49(2) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C87 1.32(3) . ?
C82 C83 1.36(2) . ?
C83 N84 1.30(2) . ?
C83 H83 0.9300 . ?
N84 C85 1.32(3) . ?
C85 C86 1.40(3) . ?
C85 H85 0.9300 . ?
C86 C87 1.39(3) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S73 Bi1 N84 154.5(3) . 1_455 ?
S73 Bi1 S11 77.69(12) . . ?
N84 Bi1 S11 76.9(3) 1_455 . ?
S73 Bi1 S43 87.52(12) . . ?
N84 Bi1 S43 85.7(3) 1_455 . ?
S11 Bi1 S43 76.64(12) . . ?
S73 Bi1 S13 85.07(14) . . ?
N84 Bi1 S13 84.7(4) 1_455 . ?
S11 Bi1 S13 64.11(11) . . ?
S43 Bi1 S13 140.74(12) . . ?
S73 Bi1 S71 64.36(11) . . ?
N84 Bi1 S71 137.3(3) 1_455 . ?
S11 Bi1 S71 132.44(12) . . ?
S43 Bi1 S71 126.20(12) . . ?
S13 Bi1 S71 84.29(12) . . ?
S73 Bi1 S41 110.24(13) . . ?
N84 Bi1 S41 87.7(3) 1_455 . ?
S11 Bi1 S41 135.82(11) . . ?
S43 Bi1 S41 60.94(12) . . ?
S13 Bi1 S41 155.91(13) . . ?
S71 Bi1 S41 85.92(12) . . ?
C12 S11 Bi1 89.1(5) . . ?
N14 C12 S11 122.0(11) . . ?
N14 C12 S13 119.2(11) . . ?
S11 C12 S13 118.8(9) . . ?
C12 S13 Bi1 87.7(5) . . ?
C12 N14 C31 121.3(13) . . ?
C12 N14 C21 124.9(13) . . ?
C31 N14 C21 113.8(14) . . ?
N14 C21 C22 111.6(13) . . ?
N14 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N14 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 112.6(19) . . ?
C27 C22 C21 123.3(19) . . ?
C23 C22 C21 124.1(18) . . ?
N24 C23 C22 127(2) . . ?
N24 C23 H23 116.3 . . ?
C22 C23 H23 116.3 . . ?
C25 N24 C23 115.9(19) . . ?
C26 C25 N24 123(2) . . ?
C26 C25 H25 118.3 . . ?
N24 C25 H25 118.3 . . ?
C25 C26 C27 119(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 121(2) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N14 C31 C32 112.9(13) . . ?
N14 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N14 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 119.1(16) . . ?
C37 C32 C31 118.7(15) . . ?
C33 C32 C31 122.1(16) . . ?
C32 C33 C34 120.1(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.8(18) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.5(19) . . ?
C34 C35 Br3 121.7(16) . . ?
C36 C35 Br3 116.8(17) . . ?
C35 C36 C37 116(2) . . ?
C35 C36 H36 121.9 . . ?
C37 C36 H36 121.9 . . ?
C32 C37 C36 122.1(19) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C42 S41 Bi1 84.7(7) . . ?
N44 C42 S41 120.5(15) . . ?
N44 C42 S43 117.7(13) . . ?
S41 C42 S43 121.7(11) . . ?
C42 S43 Bi1 92.5(6) . . ?
C42 N44 C51 123.4(19) . . ?
C42 N44 C51A 122.5(18) . . ?
C51 N44 C51A 114.2(19) . . ?
C42 N44 C61B 122.5(18) . . ?
C51 N44 C61B 114.2(19) . . ?
N44 C51A C52A 108.0(18) . . ?
N44 C51A H51A 110.1 . . ?
C52A C51A H51A 110.1 . . ?
N44 C51A H51B 110.1 . . ?
C52A C51A H51B 110.1 . . ?
H51A C51A H51B 108.4 . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A C51A 120.7(17) . . ?
C57A C52A C51A 117.4(18) . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A Br5A 111.4(17) . . ?
C56A C55A Br5A 128.6(17) . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
C62B C61B N44 114(2) . . ?
C62B C61B H61A 108.8 . . ?
N44 C61B H61A 108.8 . . ?
C62B C61B H61B 108.8 . . ?
N44 C61B H61B 108.8 . . ?
H61A C61B H61B 107.7 . . ?
C61B C62B C63B 117(2) . . ?
C61B C62B C67B 123(2) . . ?
C63B C62B C67B 120.0 . . ?
N64B C63B C62B 120.0 . . ?
N64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B N64B C65B 120.0 . . ?
C63B N64B H64B 120.0 . . ?
C65B N64B H64B 120.0 . . ?
C66B C65B N64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
N64B C65B H65B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B C62B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C62B C67B H67B 120.0 . . ?
C55 Br6B Br6B 114.0(9) . 2_576 ?
N44 C51 C52 113(2) . . ?
N44 C51 H51C 108.9 . . ?
C52 C51 H51C 108.9 . . ?
N44 C51 H51D 108.9 . . ?
C52 C51 H51D 108.9 . . ?
H51C C51 H51D 107.8 . . ?
C53 C52 C57 115(2) . . ?
C53 C52 C51 121(2) . . ?
C57 C52 C51 124(2) . . ?
C56 C57 C52 119(2) . . ?
C56 C57 H57 120.3 . . ?
C52 C57 H57 120.3 . . ?
C57 C56 C55 120(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
N64A C55 C56 121(3) . . ?
C54 C55 C56 121(3) . . ?
C54 C55 Br6B 124.6(19) . . ?
C56 C55 Br6B 114(2) . . ?
N64A C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C53 C54 C55 117(2) . . ?
C53 C54 H54 121.7 . . ?
C55 C54 H54 121.7 . . ?
N64A C53 C52 128(3) . . ?
C54 C53 C52 128(3) . . ?
C54 C53 H53B 116.1 . . ?
C52 C53 H53B 116.1 . . ?
N64A C53 H53 116.1 . . ?
C52 C53 H53 116.1 . . ?
C53 N64A C55 117(2) . . ?
C72 S71 Bi1 84.9(5) . . ?
C72 S73 Bi1 91.1(5) . . ?
N74 C72 S71 123.6(10) . . ?
N74 C72 S73 116.6(11) . . ?
S71 C72 S73 119.6(8) . . ?
C72 N74 C91 123.6(12) . . ?
C72 N74 C81 121.4(12) . . ?
C91 N74 C81 114.9(11) . . ?
N74 C91 C92 114.1(13) . . ?
N74 C91 H91A 108.7 . . ?
C92 C91 H91A 108.7 . . ?
N74 C91 H91B 108.7 . . ?
C92 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C97 C92 C93 116.5(18) . . ?
C97 C92 C91 119.6(16) . . ?
C93 C92 C91 123.9(14) . . ?
C94 C93 C92 121.9(16) . . ?
C94 C93 H93 119.1 . . ?
C92 C93 H93 119.1 . . ?
C95 C94 C93 120(2) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 121(2) . . ?
C94 C95 Br9B 120.5(17) . . ?
C96 C95 Br9B 118.8(17) . . ?
C97 C96 C95 120(2) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C96 C97 C92 121.4(19) . . ?
C96 C97 H97 119.3 . . ?
C92 C97 H97 119.3 . . ?
N74 C81 C82 111.4(13) . . ?
N74 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
N74 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C87 C82 C83 116.2(18) . . ?
C87 C82 C81 121.1(15) . . ?
C83 C82 C81 122.7(17) . . ?
N84 C83 C82 127.8(18) . . ?
N84 C83 H83 116.1 . . ?
C82 C83 H83 116.1 . . ?
C83 N84 C85 115.7(16) . . ?
C83 N84 Bi1 127.9(12) . 1_655 ?
C85 N84 Bi1 116.4(12) . 1_655 ?
N84 C85 C86 122(2) . . ?
N84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C87 C86 C85 118(2) . . ?
C87 C86 H86 120.9 . . ?
C85 C86 H86 120.9 . . ?
C82 C87 C86 120.2(19) . . ?
C82 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 S11 C12 N14 172.9(12) . . . . ?
Bi1 S11 C12 S13 -5.9(8) . . . . ?
N14 C12 S13 Bi1 -173.0(11) . . . . ?
S11 C12 S13 Bi1 5.9(8) . . . . ?
S11 C12 N14 C31 -0.7(19) . . . . ?
S13 C12 N14 C31 178.2(11) . . . . ?
S11 C12 N14 C21 179.2(11) . . . . ?
S13 C12 N14 C21 -2(2) . . . . ?
C12 N14 C21 C22 -98.6(18) . . . . ?
C31 N14 C21 C22 81.3(17) . . . . ?
N14 C21 C22 C27 -111(2) . . . . ?
N14 C21 C22 C23 72(2) . . . . ?
C27 C22 C23 N24 0(3) . . . . ?
C21 C22 C23 N24 176.9(18) . . . . ?
C22 C23 N24 C25 5(3) . . . . ?
C23 N24 C25 C26 -10(3) . . . . ?
N24 C25 C26 C27 10(4) . . . . ?
C23 C22 C27 C26 -1(3) . . . . ?
C21 C22 C27 C26 -178(2) . . . . ?
C25 C26 C27 C22 -4(4) . . . . ?
C12 N14 C31 C32 -110.2(16) . . . . ?
C21 N14 C31 C32 69.9(17) . . . . ?
N14 C31 C32 C37 -152.3(16) . . . . ?
N14 C31 C32 C33 29(2) . . . . ?
C37 C32 C33 C34 1(2) . . . . ?
C31 C32 C33 C34 179.9(15) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C33 C34 C35 Br3 179.0(14) . . . . ?
C34 C35 C36 C37 5(4) . . . . ?
Br3 C35 C36 C37 -176.7(17) . . . . ?
C33 C32 C37 C36 2(3) . . . . ?
C31 C32 C37 C36 -177.4(19) . . . . ?
C35 C36 C37 C32 -5(3) . . . . ?
Bi1 S41 C42 N44 176.3(15) . . . . ?
Bi1 S41 C42 S43 -2.5(9) . . . . ?
N44 C42 S43 Bi1 -176.1(14) . . . . ?
S41 C42 S43 Bi1 2.7(10) . . . . ?
S41 C42 N44 C51 -176.3(17) . . . . ?
S43 C42 N44 C51 2(3) . . . . ?
S41 C42 N44 C51A 4(3) . . . . ?
S43 C42 N44 C51A -177.0(16) . . . . ?
S41 C42 N44 C61B 4(3) . . . . ?
S43 C42 N44 C61B -177.0(16) . . . . ?
C42 N44 C51A C52A -89(2) . . . . ?
C51 N44 C51A C52A 92(2) . . . . ?
N44 C51A C52A C53A -82(2) . . . . ?
N44 C51A C52A C57A 113.7(18) . . . . ?
C57A C52A C53A C54A 0.0 . . . . ?
C51A C52A C53A C54A -163.8(15) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A Br5A 180.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
Br5A C55A C56A C57A 180.0 . . . . ?
C55A C56A C57A C52A 0.0 . . . . ?
C53A C52A C57A C56A 0.0 . . . . ?
C51A C52A C57A C56A 164.3(14) . . . . ?
C42 N44 C61B C62B -116(3) . . . . ?
C51 N44 C61B C62B 64(3) . . . . ?
N44 C61B C62B C63B -128(2) . . . . ?
N44 C61B C62B C67B 46(3) . . . . ?
C61B C62B C63B N64B 173(3) . . . . ?
C67B C62B C63B N64B 0.0 . . . . ?
C62B C63B N64B C65B 0.0 . . . . ?
C63B N64B C65B C66B 0.0 . . . . ?
N64B C65B C66B C67B 0.0 . . . . ?
C65B C66B C67B C62B 0.0 . . . . ?
C61B C62B C67B C66B -173(3) . . . . ?
C63B C62B C67B C66B 0.0 . . . . ?
C42 N44 C51 C52 -78(3) . . . . ?
C51A N44 C51 C52 102(2) . . . . ?
C61B N44 C51 C52 102(2) . . . . ?
N44 C51 C52 C53 156(2) . . . . ?
N44 C51 C52 C57 -24(3) . . . . ?
C53 C52 C57 C56 2(3) . . . . ?
C51 C52 C57 C56 -178(2) . . . . ?
C52 C57 C56 C55 1(4) . . . . ?
C57 C56 C55 N64A -2(4) . . . . ?
C57 C56 C55 C54 -2(4) . . . . ?
C57 C56 C55 Br6B -180(2) . . . . ?
C56 C55 C54 C53 1(4) . . . . ?
Br6B C55 C54 C53 178.7(18) . . . . ?
C55 C54 C53 C52 1(4) . . . . ?
C57 C52 C53 N64A -3(4) . . . . ?
C51 C52 C53 N64A 177(2) . . . . ?
C57 C52 C53 C54 -3(4) . . . . ?
C51 C52 C53 C54 177(2) . . . . ?
C52 C53 N64A C55 1(4) . . . . ?
C56 C55 N64A C53 1(4) . . . . ?
Bi1 S71 C72 N74 174.3(15) . . . . ?
Bi1 S71 C72 S73 -0.9(10) . . . . ?
Bi1 S73 C72 N74 -174.6(13) . . . . ?
Bi1 S73 C72 S71 1.0(10) . . . . ?
S71 C72 N74 C91 -172.0(13) . . . . ?
S73 C72 N74 C91 3(2) . . . . ?
S71 C72 N74 C81 3(2) . . . . ?
S73 C72 N74 C81 178.8(12) . . . . ?
C72 N74 C91 C92 87.4(18) . . . . ?
C81 N74 C91 C92 -88.2(16) . . . . ?
N74 C91 C92 C97 170.1(15) . . . . ?
N74 C91 C92 C93 -12(2) . . . . ?
C97 C92 C93 C94 -1(2) . . . . ?
C91 C92 C93 C94 -179.1(16) . . . . ?
C92 C93 C94 C95 -1(3) . . . . ?
C93 C94 C95 C96 2(4) . . . . ?
C93 C94 C95 Br9B -179.7(16) . . . . ?
C94 C95 C96 C97 -3(4) . . . . ?
Br9B C95 C96 C97 179(2) . . . . ?
C95 C96 C97 C92 1(4) . . . . ?
C93 C92 C97 C96 1(3) . . . . ?
C91 C92 C97 C96 179(2) . . . . ?
C72 N74 C81 C82 98.0(17) . . . . ?
C91 N74 C81 C82 -86.2(17) . . . . ?
N74 C81 C82 C87 -77(2) . . . . ?
N74 C81 C82 C83 106.4(17) . . . . ?
C87 C82 C83 N84 2(3) . . . . ?
C81 C82 C83 N84 179.2(15) . . . . ?
C82 C83 N84 C85 0(3) . . . . ?
C82 C83 N84 Bi1 -176.2(12) . . . 1_655 ?
C83 N84 C85 C86 -3(3) . . . . ?
Bi1 N84 C85 C86 173.6(18) 1_655 . . . ?
N84 C85 C86 C87 4(4) . . . . ?
C83 C82 C87 C86 -1(3) . . . . ?
C81 C82 C87 C86 -178(2) . . . . ?
C85 C86 C87 C82 -1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21B S13 0.97 2.56 3.034(19) 110.0 .
C23 H23 S13 0.93 2.92 3.66(2) 138.3 .
C25 H25 S71 0.93 2.92 3.49(2) 120.4 2_667
C26 H26 Br9B 0.93 3.27 3.87(3) 124.3 1_455
C31 H31B S11 0.97 2.46 3.008(18) 115.7 .
C61B H61A S41 0.97 2.49 3.02(2) 114.6 .
C96 H96 S43 0.93 2.79 3.68(2) 162.3 2_777
C81 H81A S71 0.97 2.58 3.059(15) 110.3 .
C85 H85 S41 0.93 2.92 3.73(2) 145.6 1_655
C86 H86 N64B 0.93 2.40 2.86(15) 110.2 2_766

_refine_diff_density_max         2.903
_refine_diff_density_min         -2.409
_refine_diff_density_rms         0.244

# start Validation Reply Form 

_vrf_PLAT342_3                   
; PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02897 Ang.  
                 RESPONSE: due to the presence of the Bi heavy atom

;

_vrf_PLAT910_3                   
; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  

              RESPONSE: this will make no significant difference to the
                        structure obtained 

;

_vrf_PLAT971_3                   
; PROBLEM: Check Calcd Resid. Dens.  1.64A   From C65B            3.13 eA-3  
                
           RESPONSE: this peak is found in an area of disorder in the structure and
             it may indicate that other models of disorder are possible but we were
              unable to improve on our model

;


# end Validation Reply Form



