# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2190881'
loop_
_audit_author_name
_audit_author_address
'Hu Qichuan'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_1_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03639 Ang.  
RESPONSE: This is caused by the poor quality of the sample.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H108 Bi2 Cl9 N3'
_chemical_formula_weight         1464.38

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'
Cl Cl 0.1484 0.1585 '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'

_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                   11.3458(11)
_cell_length_b                   22.317(2)
_cell_length_c                   28.552(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.561(2)
_cell_angle_gamma                90
_cell_volume                     7182.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      18.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.256
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153046
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         25.219
_diffrn_reflns_theta_full        25.219
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12796
_reflns_number_gt                6534
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0003P)²+93.1710P] 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         12796
_refine_ls_number_parameters     559
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002

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 0.18151(5) 0.71847(3) 0.14007(2) 0.0739(2) Uani 1 1 d . . . . .
Bi2 Bi 0.32577(5) 0.74182(3) 0.27014(2) 0.0676(2) Uani 1 1 d . . . . .
C1 C 0.2437(18) 0.5220(8) 0.2060(7) 0.130(4) Uani 1 1 d D U . . .
H1A H 0.3119 0.5435 0.2213 0.157 Uiso 1 1 calc R U . . .
H1B H 0.1934 0.5510 0.1881 0.157 Uiso 1 1 calc R U . . .
C2 C 0.288(2) 0.4763(9) 0.1711(8) 0.150(5) Uani 1 1 d D U . . .
H2A H 0.3381 0.4466 0.1884 0.180 Uiso 1 1 calc R U . . .
H2B H 0.2207 0.4557 0.1542 0.180 Uiso 1 1 calc R U . . .
C3 C 0.358(2) 0.5087(10) 0.1361(8) 0.169(6) Uani 1 1 d D U . . .
H3A H 0.3084 0.5385 0.1187 0.202 Uiso 1 1 calc R U . . .
H3B H 0.4260 0.5289 0.1528 0.202 Uiso 1 1 calc R U . . .
C4 C 0.399(2) 0.4631(11) 0.1025(9) 0.213(9) Uani 1 1 d D U . . .
H4A H 0.4431 0.4828 0.0802 0.319 Uiso 1 1 calc R U . . .
H4B H 0.4484 0.4339 0.1199 0.319 Uiso 1 1 calc R U . . .
H4C H 0.3311 0.4435 0.0860 0.319 Uiso 1 1 calc R U . . .
C5 C 0.0776(16) 0.4572(7) 0.2229(7) 0.126(4) Uani 1 1 d D U . . .
H5A H 0.0396 0.4398 0.2484 0.151 Uiso 1 1 calc R U . . .
H5B H 0.1108 0.4247 0.2061 0.151 Uiso 1 1 calc R U . . .
C6 C -0.0174(17) 0.4891(8) 0.1890(8) 0.136(5) Uani 1 1 d D U . . .
H6A H -0.0528 0.5211 0.2056 0.163 Uiso 1 1 calc R U . . .
H6B H 0.0195 0.5067 0.1632 0.163 Uiso 1 1 calc R U . . .
C7 C -0.1126(18) 0.4457(9) 0.1695(8) 0.152(6) Uani 1 1 d D U . . .
H7A H -0.1507 0.4289 0.1952 0.182 Uiso 1 1 calc R U . . .
H7B H -0.0766 0.4131 0.1538 0.182 Uiso 1 1 calc R U . . .
C8 C -0.206(2) 0.4760(10) 0.1347(9) 0.184(8) Uani 1 1 d D U . . .
H8A H -0.2648 0.4472 0.1230 0.275 Uiso 1 1 calc R U . . .
H8B H -0.2427 0.5079 0.1503 0.275 Uiso 1 1 calc R U . . .
H8C H -0.1686 0.4921 0.1089 0.275 Uiso 1 1 calc R U . . .
C9 C 0.1330(18) 0.5499(8) 0.2684(7) 0.127(4) Uani 1 1 d D U . . .
H9A H 0.0803 0.5727 0.2458 0.152 Uiso 1 1 calc R U . . .
H9B H 0.2007 0.5752 0.2784 0.152 Uiso 1 1 calc R U . . .
C10 C 0.068(2) 0.5373(9) 0.3113(7) 0.139(5) Uani 1 1 d D U . . .
H10A H -0.0045 0.5152 0.3015 0.166 Uiso 1 1 calc R U . . .
H10B H 0.1174 0.5128 0.3337 0.166 Uiso 1 1 calc R U . . .
C11 C 0.038(2) 0.5947(10) 0.3344(9) 0.153(6) Uani 1 1 d . U . . .
H11A H 0.1098 0.6166 0.3450 0.184 Uiso 1 1 calc R U . . .
H11B H -0.0112 0.6196 0.3122 0.184 Uiso 1 1 calc R U . . .
C12 C -0.027(2) 0.5802(12) 0.3753(9) 0.193(9) Uani 1 1 d . U . . .
H12A H -0.0469 0.6166 0.3905 0.289 Uiso 1 1 calc R U . . .
H12B H -0.0985 0.5588 0.3645 0.289 Uiso 1 1 calc R U . . .
H12C H 0.0221 0.5558 0.3973 0.289 Uiso 1 1 calc R U . . .
C13 C 0.2560(17) 0.4575(8) 0.2758(7) 0.135(5) Uani 1 1 d D U . . .
H13A H 0.2805 0.4238 0.2577 0.162 Uiso 1 1 calc R U . . .
H13B H 0.2104 0.4416 0.2997 0.162 Uiso 1 1 calc R U . . .
C14 C 0.3676(18) 0.4875(9) 0.3006(8) 0.152(5) Uani 1 1 d D U . . .
H14A H 0.4300 0.4877 0.2800 0.182 Uiso 1 1 calc R U . . .
H14B H 0.3504 0.5286 0.3085 0.182 Uiso 1 1 calc R U . . .
C15 C 0.407(2) 0.4520(10) 0.3455(8) 0.172(6) Uani 1 1 d D U . . .
H15A H 0.3458 0.4534 0.3664 0.206 Uiso 1 1 calc R U . . .
H15B H 0.4200 0.4104 0.3375 0.206 Uiso 1 1 calc R U . . .
C16 C 0.521(2) 0.4778(12) 0.3705(10) 0.217(9) Uani 1 1 d D U . . .
H16A H 0.5449 0.4550 0.3985 0.326 Uiso 1 1 calc R U . . .
H16B H 0.5825 0.4759 0.3499 0.326 Uiso 1 1 calc R U . . .
H16C H 0.5084 0.5188 0.3788 0.326 Uiso 1 1 calc R U . . .
C17 C 0.2418(18) 0.7999(10) 0.6223(7) 0.149(5) Uani 1 1 d D U . . .
H17A H 0.2639 0.7710 0.5995 0.179 Uiso 1 1 calc R U . . .
H17B H 0.3115 0.8238 0.6324 0.179 Uiso 1 1 calc R U . . .
C18 C 0.148(2) 0.8404(11) 0.5983(9) 0.164(5) Uani 1 1 d . U . . .
H18A H 0.1326 0.8734 0.6188 0.197 Uiso 1 1 calc R U . . .
H18B H 0.0749 0.8185 0.5901 0.197 Uiso 1 1 calc R U . . .
C19 C 0.196(2) 0.8640(13) 0.5538(10) 0.185(6) Uani 1 1 d . U . . .
H19A H 0.2683 0.8867 0.5619 0.222 Uiso 1 1 calc R U . . .
H19B H 0.2131 0.8310 0.5334 0.222 Uiso 1 1 calc R U . . .
C20 C 0.102(3) 0.9027(14) 0.5299(11) 0.237(10) Uani 1 1 d . U . . .
H20A H 0.1279 0.9188 0.5016 0.356 Uiso 1 1 calc R U . . .
H20B H 0.0312 0.8796 0.5221 0.356 Uiso 1 1 calc R U . . .
H20C H 0.0862 0.9350 0.5505 0.356 Uiso 1 1 calc R U . . .
C21 C 0.1723(17) 0.8085(9) 0.7009(7) 0.137(5) Uani 1 1 d D U . . .
H21A H 0.1514 0.7843 0.7270 0.165 Uiso 1 1 calc R U . . .
H21B H 0.1009 0.8292 0.6879 0.165 Uiso 1 1 calc R U . . .
C22 C 0.2630(19) 0.8569(10) 0.7218(9) 0.157(5) Uani 1 1 d D U . . .
H22A H 0.3061 0.8723 0.6969 0.189 Uiso 1 1 calc R U . . .
H22B H 0.3199 0.8387 0.7455 0.189 Uiso 1 1 calc R U . . .
C23 C 0.199(2) 0.9105(11) 0.7447(9) 0.180(6) Uani 1 1 d D U . . .
H23A H 0.2485 0.9457 0.7495 0.217 Uiso 1 1 calc R U . . .
H23B H 0.1237 0.9210 0.7267 0.217 Uiso 1 1 calc R U . . .
C24 C 0.183(2) 0.8798(13) 0.7890(9) 0.219(10) Uani 1 1 d D U . . .
H24A H 0.1433 0.9061 0.8088 0.329 Uiso 1 1 calc R U . . .
H24B H 0.1357 0.8444 0.7823 0.329 Uiso 1 1 calc R U . . .
H24C H 0.2589 0.8689 0.8049 0.329 Uiso 1 1 calc R U . . .
C25 C 0.1033(16) 0.7268(10) 0.6510(8) 0.143(5) Uani 1 1 d D U . . .
H25A H 0.0349 0.7516 0.6408 0.172 Uiso 1 1 calc R U . . .
H25B H 0.0863 0.7053 0.6789 0.172 Uiso 1 1 calc R U . . .
C26 C 0.119(2) 0.6814(11) 0.6123(9) 0.167(5) Uani 1 1 d . U . . .
H26A H 0.1969 0.6627 0.6181 0.200 Uiso 1 1 calc R U . . .
H26B H 0.1139 0.7013 0.5819 0.200 Uiso 1 1 calc R U . . .
C27 C 0.022(2) 0.6341(12) 0.6122(10) 0.189(6) Uani 1 1 d . U . . .
H27A H 0.0294 0.6138 0.6425 0.227 Uiso 1 1 calc R U . . .
H27B H -0.0549 0.6533 0.6075 0.227 Uiso 1 1 calc R U . . .
C28 C 0.031(3) 0.5910(15) 0.5754(12) 0.250(10) Uani 1 1 d . U . . .
H28A H -0.0302 0.5616 0.5758 0.375 Uiso 1 1 calc R U . . .
H28B H 0.0232 0.6110 0.5454 0.375 Uiso 1 1 calc R U . . .
H28C H 0.1073 0.5716 0.5803 0.375 Uiso 1 1 calc R U . . .
C29 C 0.3152(16) 0.7313(10) 0.6832(8) 0.143(5) Uani 1 1 d D U . . .
H29A H 0.3408 0.7076 0.6578 0.172 Uiso 1 1 calc R U . . .
H29B H 0.3783 0.7595 0.6932 0.172 Uiso 1 1 calc R U . . .
C30 C 0.3007(19) 0.6906(11) 0.7234(9) 0.162(5) Uani 1 1 d . U . . .
H30A H 0.2847 0.7144 0.7504 0.195 Uiso 1 1 calc R U . . .
H30B H 0.2325 0.6649 0.7150 0.195 Uiso 1 1 calc R U . . .
C31 C 0.406(2) 0.6529(12) 0.7369(10) 0.182(6) Uani 1 1 d . U . . .
H31A H 0.4223 0.6302 0.7094 0.218 Uiso 1 1 calc R U . . .
H31B H 0.4730 0.6790 0.7456 0.218 Uiso 1 1 calc R U . . .
C32 C 0.397(2) 0.6129(13) 0.7736(11) 0.221(10) Uani 1 1 d . U . . .
H32A H 0.4697 0.5906 0.7796 0.331 Uiso 1 1 calc R U . . .
H32B H 0.3833 0.6346 0.8015 0.331 Uiso 1 1 calc R U . . .
H32C H 0.3325 0.5858 0.7652 0.331 Uiso 1 1 calc R U . . .
C33 C -0.060(2) 0.7746(15) 0.9323(8) 0.221(6) Uani 1 1 d . U . . .
H33A H -0.0580 0.8114 0.9144 0.265 Uiso 1 1 calc R U . . .
H33B H -0.0931 0.7437 0.9107 0.265 Uiso 1 1 calc R U . . .
C34 C -0.143(2) 0.7834(15) 0.9701(9) 0.240(7) Uani 1 1 d D U . . .
H34A H -0.1006 0.7995 0.9988 0.287 Uiso 1 1 calc R U . . .
H34B H -0.1803 0.7459 0.9773 0.287 Uiso 1 1 calc R U . . .
C35 C -0.238(3) 0.8295(16) 0.9474(10) 0.260(8) Uani 1 1 d D U . . .
H35A H -0.2130 0.8706 0.9531 0.312 Uiso 1 1 calc R U . . .
H35B H -0.2574 0.8229 0.9138 0.312 Uiso 1 1 calc R U . . .
C36 C -0.338(3) 0.8125(18) 0.9747(11) 0.297(11) Uani 1 1 d D U . . .
H36A H -0.4058 0.8371 0.9649 0.446 Uiso 1 1 calc R U . . .
H36B H -0.3581 0.7712 0.9689 0.446 Uiso 1 1 calc R U . . .
H36C H -0.3143 0.8183 1.0077 0.446 Uiso 1 1 calc R U . . .
C37 C 0.121(3) 0.8014(13) 0.9850(9) 0.216(6) Uani 1 1 d D U . . .
H37B H 0.1999 0.7873 0.9970 0.259 Uiso 1 1 calc R U . . .
H37A H 0.0746 0.8030 1.0114 0.259 Uiso 1 1 calc R U . . .
C38 C 0.133(3) 0.8660(16) 0.9659(10) 0.236(7) Uani 1 1 d . U . . .
H38A H 0.0555 0.8828 0.9554 0.283 Uiso 1 1 calc R U . . .
H38B H 0.1805 0.8664 0.9397 0.283 Uiso 1 1 calc R U . . .
C39 C 0.197(3) 0.9032(17) 1.0102(11) 0.256(8) Uani 1 1 d . U . . .
H39A H 0.1465 0.9070 1.0351 0.307 Uiso 1 1 calc R U . . .
H39B H 0.2717 0.8847 1.0227 0.307 Uiso 1 1 calc R U . . .
C40 C 0.215(4) 0.9570(18) 0.9896(12) 0.306(12) Uani 1 1 d . U . . .
H40A H 0.2536 0.9839 1.0127 0.459 Uiso 1 1 calc R U . . .
H40B H 0.2639 0.9515 0.9646 0.459 Uiso 1 1 calc R U . . .
H40C H 0.1400 0.9736 0.9769 0.459 Uiso 1 1 calc R U . . .
C41 C 0.067(3) 0.6992(16) 0.9787(9) 0.219(6) Uani 1 1 d . U . . .
H41A H 0.0233 0.7054 1.0056 0.263 Uiso 1 1 calc R U . . .
H41B H 0.1481 0.6892 0.9906 0.263 Uiso 1 1 calc R U . . .
C42 C 0.012(3) 0.6468(17) 0.9492(10) 0.241(7) Uani 1 1 d . U . . .
H42A H 0.0638 0.6361 0.9259 0.289 Uiso 1 1 calc R U . . .
H42B H -0.0631 0.6599 0.9325 0.289 Uiso 1 1 calc R U . . .
C43 C -0.011(3) 0.5905(18) 0.9782(11) 0.262(8) Uani 1 1 d . U . . .
H43A H -0.0579 0.5607 0.9598 0.314 Uiso 1 1 calc R U . . .
H43B H -0.0472 0.6000 1.0065 0.314 Uiso 1 1 calc R U . . .
C44 C 0.129(3) 0.5710(17) 0.9897(12) 0.298(12) Uani 1 1 d . U . . .
H44A H 0.1343 0.5351 1.0084 0.447 Uiso 1 1 calc R U . . .
H44B H 0.1615 0.5639 0.9606 0.447 Uiso 1 1 calc R U . . .
H44C H 0.1720 0.6026 1.0067 0.447 Uiso 1 1 calc R U . . .
C45 C 0.134(2) 0.7521(15) 0.9087(8) 0.211(6) Uani 1 1 d D U . . .
H45A H 0.1298 0.7904 0.8925 0.253 Uiso 1 1 calc R U . . .
H45B H 0.0940 0.7229 0.8872 0.253 Uiso 1 1 calc R U . . .
C46 C 0.263(2) 0.7343(15) 0.9192(9) 0.220(7) Uani 1 1 d . U . . .
H46A H 0.2677 0.6939 0.9318 0.264 Uiso 1 1 calc R U . . .
H46B H 0.3020 0.7610 0.9428 0.264 Uiso 1 1 calc R U . . .
C47 C 0.325(3) 0.7371(17) 0.8744(10) 0.235(8) Uani 1 1 d . U . . .
H47A H 0.2848 0.7109 0.8506 0.282 Uiso 1 1 calc R U . . .
H47B H 0.3215 0.7776 0.8621 0.282 Uiso 1 1 calc R U . . .
C48 C 0.442(3) 0.7194(17) 0.8849(11) 0.274(11) Uani 1 1 d . U . . .
H48B H 0.4813 0.7211 0.8569 0.411 Uiso 1 1 calc R U . . .
H48A H 0.4814 0.7457 0.9083 0.411 Uiso 1 1 calc R U . . .
H48C H 0.4448 0.6791 0.8968 0.411 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0615(5) 0.6249(2) 0.11182(19) 0.130(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0193(4) 0.7902(2) 0.09836(15) 0.1060(16) Uani 1 1 d . . . . .
Cl3 Cl 0.3134(4) 0.7203(3) 0.07254(15) 0.1121(17) Uani 1 1 d . . . . .
Cl4 Cl 0.2981(5) 0.8169(2) 0.18911(16) 0.1028(15) Uani 1 1 d . . . . .
Cl5 Cl 0.3708(3) 0.66037(17) 0.19433(14) 0.0769(11) Uani 1 1 d . . . . .
Cl6 Cl 0.0935(4) 0.7048(2) 0.23114(16) 0.1026(15) Uani 1 1 d . . . . .
Cl7 Cl 0.3693(5) 0.6530(2) 0.32771(15) 0.1098(16) Uani 1 1 d . . . . .
Cl8 Cl 0.2488(5) 0.8118(3) 0.33074(18) 0.1263(18) Uani 1 1 d . . . . .
Cl9 Cl 0.5350(4) 0.7868(2) 0.28911(17) 0.1096(16) Uani 1 1 d . . . . .
N1 N 0.1763(14) 0.4965(6) 0.2434(6) 0.124(3) Uani 1 1 d D U . . .
N2 N 0.2071(13) 0.7666(8) 0.6639(6) 0.135(4) Uani 1 1 d D U . . .
N3 N 0.067(2) 0.7572(13) 0.9504(7) 0.209(5) Uani 1 1 d D 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 Cl1 2.572(5) . ?
Bi1 Cl3 2.573(4) . ?
Bi1 Cl2 2.621(4) . ?
Bi1 Cl5 2.816(4) . ?
Bi1 Cl4 2.849(5) . ?
Bi1 Cl6 2.906(4) . ?
Bi2 Cl8 2.558(5) . ?
Bi2 Cl9 2.577(4) . ?
Bi2 Cl7 2.586(4) . ?
Bi2 Cl4 2.845(4) . ?
Bi2 Cl6 2.863(4) . ?
Bi2 Cl5 2.916(4) . ?
C1 N1 1.495(15) . ?
C1 C2 1.550(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.530(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.490(15) . ?
C5 C6 1.538(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.508(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.500(15) . ?
C9 C10 1.528(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.50(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.48(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.495(15) . ?
C13 C14 1.533(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.531(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.490(15) . ?
C17 C18 1.50(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.53(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.48(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.498(15) . ?
C21 C22 1.56(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.580(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.467(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N2 1.487(15) . ?
C25 C26 1.53(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.53(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.44(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.49(3) . ?
C29 N2 1.508(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.47(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.39(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.53(3) . ?
C33 N3 1.52(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.573(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.497(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.482(18) . ?
C37 C38 1.55(3) . ?
C37 H37B 0.9700 . ?
C37 H37A 0.9700 . ?
C38 C39 1.61(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.36(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N3 1.53(3) . ?
C41 C42 1.53(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.54(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.64(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N3 1.488(17) . ?
C45 C46 1.51(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.53(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.39(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48B 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48C 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
Cl1 Bi1 Cl3 96.34(18) . . ?
Cl1 Bi1 Cl2 91.98(17) . . ?
Cl3 Bi1 Cl2 95.05(14) . . ?
Cl1 Bi1 Cl5 98.15(15) . . ?
Cl3 Bi1 Cl5 86.98(13) . . ?
Cl2 Bi1 Cl5 169.39(15) . . ?
Cl1 Bi1 Cl4 168.50(16) . . ?
Cl3 Bi1 Cl4 94.52(16) . . ?
Cl2 Bi1 Cl4 90.83(15) . . ?
Cl5 Bi1 Cl4 78.62(12) . . ?
Cl1 Bi1 Cl6 88.37(16) . . ?
Cl3 Bi1 Cl6 163.96(13) . . ?
Cl2 Bi1 Cl6 100.11(13) . . ?
Cl5 Bi1 Cl6 77.16(12) . . ?
Cl4 Bi1 Cl6 80.16(14) . . ?
Cl8 Bi2 Cl9 89.86(17) . . ?
Cl8 Bi2 Cl7 95.36(17) . . ?
Cl9 Bi2 Cl7 93.46(16) . . ?
Cl8 Bi2 Cl4 100.13(16) . . ?
Cl9 Bi2 Cl4 87.41(15) . . ?
Cl7 Bi2 Cl4 164.49(15) . . ?
Cl8 Bi2 Cl6 93.97(16) . . ?
Cl9 Bi2 Cl6 168.22(15) . . ?
Cl7 Bi2 Cl6 97.27(15) . . ?
Cl4 Bi2 Cl6 80.95(14) . . ?
Cl8 Bi2 Cl5 170.11(15) . . ?
Cl9 Bi2 Cl5 99.42(13) . . ?
Cl7 Bi2 Cl5 87.54(13) . . ?
Cl4 Bi2 Cl5 77.05(12) . . ?
Cl6 Bi2 Cl5 76.27(12) . . ?
N1 C1 C2 116.0(15) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 109.9(16) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 108.4(19) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.7(14) . . ?
N1 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 110.9(15) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.8(18) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 116.7(16) . . ?
N1 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C9 110.5(17) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 109(2) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 116.1(15) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 108.1(16) . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 110.6(19) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 115.3(18) . . ?
N2 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N2 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 107(2) . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C20 C19 C18 106(2) . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 119.0(17) . . ?
N2 C21 H21A 107.6 . . ?
C22 C21 H21A 107.6 . . ?
N2 C21 H21B 107.6 . . ?
C22 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 C23 111.4(18) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 96(2) . . ?
C24 C23 H23A 112.5 . . ?
C22 C23 H23A 112.5 . . ?
C24 C23 H23B 112.5 . . ?
C22 C23 H23B 112.5 . . ?
H23A C23 H23B 110.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 114.8(17) . . ?
N2 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N2 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 108(2) . . ?
C25 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C28 C27 C26 111(3) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 116.5(17) . . ?
C30 C29 H29A 108.2 . . ?
N2 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N2 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 113(2) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 116(2) . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C30 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 115(2) . . ?
C34 C33 H33A 108.4 . . ?
N3 C33 H33A 108.4 . . ?
C34 C33 H33B 108.5 . . ?
N3 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 104(2) . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C35 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 98(2) . . ?
C36 C35 H35A 112.3 . . ?
C34 C35 H35A 112.2 . . ?
C36 C35 H35B 112.0 . . ?
C34 C35 H35B 112.0 . . ?
H35A C35 H35B 109.7 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.3 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 115(2) . . ?
N3 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N3 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
H37B C37 H37A 107.5 . . ?
C37 C38 C39 104(2) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 101(3) . . ?
C40 C39 H39A 111.6 . . ?
C38 C39 H39A 111.6 . . ?
C40 C39 H39B 111.6 . . ?
C38 C39 H39B 111.6 . . ?
H39A C39 H39B 109.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 112(2) . . ?
N3 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N3 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 114(3) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 96(3) . . ?
C42 C43 H43A 112.5 . . ?
C44 C43 H43A 112.5 . . ?
C42 C43 H43B 112.5 . . ?
C44 C43 H43B 112.5 . . ?
H43A C43 H43B 110.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 116(2) . . ?
N3 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
N3 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 110(2) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 109(3) . . ?
C48 C47 H47A 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
Bi2 Cl4 Bi1 86.97(12) . . ?
Bi1 Cl5 Bi2 86.23(11) . . ?
Bi2 Cl6 Bi1 85.56(11) . . ?
C5 N1 C1 111.4(16) . . ?
C5 N1 C13 106.0(13) . . ?
C1 N1 C13 109.9(16) . . ?
C5 N1 C9 112.5(15) . . ?
C1 N1 C9 105.0(13) . . ?
C13 N1 C9 112.2(16) . . ?
C25 N2 C17 112.0(17) . . ?
C25 N2 C21 106.4(15) . . ?
C17 N2 C21 111.5(17) . . ?
C25 N2 C29 111.5(17) . . ?
C17 N2 C29 105.9(15) . . ?
C21 N2 C29 109.6(17) . . ?
C37 N3 C45 112(2) . . ?
C37 N3 C33 111(2) . . ?
C45 N3 C33 107.2(19) . . ?
C37 N3 C41 104(2) . . ?
C45 N3 C41 113(2) . . ?
C33 N3 C41 110(2) . . ?

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
N1 C1 C2 C3 -178.3(19) . . . . ?
C1 C2 C3 C4 -180(2) . . . . ?
N1 C5 C6 C7 179.3(18) . . . . ?
C5 C6 C7 C8 -178(2) . . . . ?
N1 C9 C10 C11 175.9(18) . . . . ?
C9 C10 C11 C12 179(2) . . . . ?
N1 C13 C14 C15 156(2) . . . . ?
C13 C14 C15 C16 177(2) . . . . ?
N2 C17 C18 C19 -173(2) . . . . ?
C17 C18 C19 C20 179(2) . . . . ?
N2 C21 C22 C23 158.7(19) . . . . ?
C21 C22 C23 C24 79(3) . . . . ?
N2 C25 C26 C27 165(2) . . . . ?
C25 C26 C27 C28 178(2) . . . . ?
N2 C29 C30 C31 174(2) . . . . ?
C29 C30 C31 C32 -179(3) . . . . ?
N3 C33 C34 C35 153(3) . . . . ?
C33 C34 C35 C36 155(3) . . . . ?
N3 C37 C38 C39 -179(3) . . . . ?
C37 C38 C39 C40 174(3) . . . . ?
N3 C41 C42 C43 -169(3) . . . . ?
C41 C42 C43 C44 -72(4) . . . . ?
N3 C45 C46 C47 -174(3) . . . . ?
C45 C46 C47 C48 -179(3) . . . . ?
C6 C5 N1 C1 -62(2) . . . . ?
C6 C5 N1 C13 178.7(19) . . . . ?
C6 C5 N1 C9 56(2) . . . . ?
C2 C1 N1 C5 -52(2) . . . . ?
C2 C1 N1 C13 65(2) . . . . ?
C2 C1 N1 C9 -173.8(18) . . . . ?
C14 C13 N1 C5 178.4(19) . . . . ?
C14 C13 N1 C1 58(2) . . . . ?
C14 C13 N1 C9 -58(2) . . . . ?
C10 C9 N1 C5 63(2) . . . . ?
C10 C9 N1 C1 -175.7(18) . . . . ?
C10 C9 N1 C13 -56(2) . . . . ?
C26 C25 N2 C17 56(3) . . . . ?
C26 C25 N2 C21 178(2) . . . . ?
C26 C25 N2 C29 -62(3) . . . . ?
C18 C17 N2 C25 61(3) . . . . ?
C18 C17 N2 C21 -59(3) . . . . ?
C18 C17 N2 C29 -178(2) . . . . ?
C22 C21 N2 C25 -179.5(19) . . . . ?
C22 C21 N2 C17 -57(3) . . . . ?
C22 C21 N2 C29 60(3) . . . . ?
C30 C29 N2 C25 -54(3) . . . . ?
C30 C29 N2 C17 -176(2) . . . . ?
C30 C29 N2 C21 64(3) . . . . ?
C38 C37 N3 C45 58(4) . . . . ?
C38 C37 N3 C33 -62(3) . . . . ?
C38 C37 N3 C41 -180(3) . . . . ?
C46 C45 N3 C37 58(4) . . . . ?
C46 C45 N3 C33 -179(3) . . . . ?
C46 C45 N3 C41 -58(4) . . . . ?
C34 C33 N3 C37 -56(4) . . . . ?
C34 C33 N3 C45 -179(3) . . . . ?
C34 C33 N3 C41 58(4) . . . . ?
C42 C41 N3 C37 179(3) . . . . ?
C42 C41 N3 C45 -60(4) . . . . ?
C42 C41 N3 C33 60(3) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2191037'
loop_
_audit_author_name
_audit_author_address
'Hu Qichuan'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 Cl8 N2 Sb2'
_chemical_formula_weight         1012.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.688(8)
_cell_length_b                   13.552(5)
_cell_length_c                   19.240(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.902(9)
_cell_angle_gamma                90
_cell_volume                     4768(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9614
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      20.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.604
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40141
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8335
_reflns_number_gt                4706
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1020P)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         8335
_refine_ls_number_parameters     405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.962
_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
C1 C 1.0933(9) 0.8230(11) 0.5265(8) 0.213(8) Uani 1 1 d D U . . .
H1A H 1.1178 0.8568 0.4942 0.320 Uiso 1 1 calc R U . . .
H1B H 1.1255 0.8184 0.5722 0.320 Uiso 1 1 calc R U . . .
H1C H 1.0502 0.8590 0.5307 0.320 Uiso 1 1 calc R U . . .
C2 C 1.0734(6) 0.7267(10) 0.5003(7) 0.152(5) Uani 1 1 d D U . . .
H2A H 1.0499 0.6922 0.5337 0.183 Uiso 1 1 calc R U . . .
H2B H 1.1172 0.6903 0.4967 0.183 Uiso 1 1 calc R U . . .
C3 C 1.0195(6) 0.7291(8) 0.4245(5) 0.123(4) Uani 1 1 d . . . . .
H3A H 0.9830 0.7802 0.4235 0.147 Uiso 1 1 calc R U . . .
H3B H 1.0467 0.7433 0.3878 0.147 Uiso 1 1 calc R U . . .
C4 C 0.9839(4) 0.6314(6) 0.4120(4) 0.080(2) Uani 1 1 d . . . . .
H4A H 0.9650 0.6141 0.4537 0.096 Uiso 1 1 calc R U . . .
H4B H 1.0211 0.5832 0.4077 0.096 Uiso 1 1 calc R U . . .
C5 C 0.9483(4) 0.6396(6) 0.2793(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.9069 0.6324 0.2398 0.086 Uiso 1 1 calc R U . . .
H5B H 0.9650 0.7073 0.2792 0.086 Uiso 1 1 calc R U . . .
C6 C 1.0088(5) 0.5730(8) 0.2662(5) 0.100(3) Uani 1 1 d . . . . .
H6A H 1.0540 0.5904 0.2987 0.120 Uiso 1 1 calc R U . . .
H6B H 0.9971 0.5052 0.2758 0.120 Uiso 1 1 calc R U . . .
C7 C 1.0199(6) 0.5807(9) 0.1909(6) 0.117(3) Uani 1 1 d . . . . .
H7A H 1.0130 0.6489 0.1756 0.140 Uiso 1 1 calc R U . . .
H7B H 1.0700 0.5627 0.1901 0.140 Uiso 1 1 calc R U . . .
C8 C 0.9725(9) 0.5209(11) 0.1422(7) 0.195(7) Uani 1 1 d . . . . .
H8A H 0.9583 0.4646 0.1665 0.293 Uiso 1 1 calc R U . . .
H8B H 0.9971 0.4991 0.1058 0.293 Uiso 1 1 calc R U . . .
H8C H 0.9298 0.5580 0.1211 0.293 Uiso 1 1 calc R U . . .
C9 C 0.8920(4) 0.5181(6) 0.3504(4) 0.076(2) Uani 1 1 d . . . . .
H9A H 0.8768 0.5100 0.3953 0.091 Uiso 1 1 calc R U . . .
H9B H 0.9312 0.4715 0.3496 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8273(4) 0.4917(6) 0.2902(5) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.7849 0.5304 0.2948 0.104 Uiso 1 1 calc R U . . .
H10B H 0.8394 0.5071 0.2447 0.104 Uiso 1 1 calc R U . . .
C11 C 0.8101(5) 0.3830(7) 0.2935(6) 0.102(3) Uani 1 1 d . . . . .
H11A H 0.8074 0.3664 0.3420 0.122 Uiso 1 1 calc R U . . .
H11B H 0.7623 0.3707 0.2638 0.122 Uiso 1 1 calc R U . . .
C12 C 0.8647(6) 0.3161(7) 0.2703(7) 0.125(4) Uani 1 1 d . . . . .
H12A H 0.8752 0.3400 0.2265 0.187 Uiso 1 1 calc R U . . .
H12B H 0.8448 0.2506 0.2634 0.187 Uiso 1 1 calc R U . . .
H12C H 0.9088 0.3149 0.3061 0.187 Uiso 1 1 calc R U . . .
C13 C 0.8631(4) 0.6984(6) 0.3499(4) 0.076(2) Uani 1 1 d . . . . .
H13A H 0.8846 0.7633 0.3482 0.091 Uiso 1 1 calc R U . . .
H13B H 0.8254 0.6911 0.3073 0.091 Uiso 1 1 calc R U . . .
C14 C 0.8269(5) 0.6951(7) 0.4133(5) 0.100(3) Uani 1 1 d . . . . .
H14A H 0.7950 0.6381 0.4090 0.120 Uiso 1 1 calc R U . . .
H14B H 0.8643 0.6870 0.4561 0.120 Uiso 1 1 calc R U . . .
C15 C 0.7827(6) 0.7870(9) 0.4207(5) 0.119(4) Uani 1 1 d . . . . .
H15A H 0.7509 0.8010 0.3752 0.143 Uiso 1 1 calc R U . . .
H15B H 0.7518 0.7737 0.4545 0.143 Uiso 1 1 calc R U . . .
C16 C 0.8275(8) 0.8761(9) 0.4445(7) 0.162(6) Uani 1 1 d . . . . .
H16A H 0.8628 0.8611 0.4870 0.244 Uiso 1 1 calc R U . . .
H16B H 0.7963 0.9286 0.4539 0.244 Uiso 1 1 calc R U . . .
H16C H 0.8524 0.8963 0.4079 0.244 Uiso 1 1 calc R U . . .
C17 C 0.4921(4) 0.7618(6) 0.3618(4) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.5266 0.7444 0.3324 0.085 Uiso 1 1 calc R U . . .
H17B H 0.4603 0.8126 0.3368 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5345(5) 0.8058(6) 0.4294(5) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.5698 0.7584 0.4538 0.107 Uiso 1 1 calc R U . . .
H18B H 0.5016 0.8229 0.4605 0.107 Uiso 1 1 calc R U . . .
C19 C 0.5739(6) 0.8983(7) 0.4111(6) 0.110(3) Uani 1 1 d . . . . .
H19A H 0.6096 0.8790 0.3836 0.132 Uiso 1 1 calc R U . . .
H19B H 0.5385 0.9410 0.3815 0.132 Uiso 1 1 calc R U . . .
C20 C 0.6096(7) 0.9520(9) 0.4704(6) 0.143(5) Uani 1 1 d . . . . .
H20A H 0.5747 0.9724 0.4978 0.215 Uiso 1 1 calc R U . . .
H20B H 0.6323 1.0092 0.4549 0.215 Uiso 1 1 calc R U . . .
H20C H 0.6462 0.9114 0.4991 0.215 Uiso 1 1 calc R U . . .
C21 C 0.4927(4) 0.5876(6) 0.4029(4) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.5147 0.6078 0.4509 0.087 Uiso 1 1 calc R U . . .
H21B H 0.4604 0.5326 0.4067 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5533(5) 0.5497(7) 0.3682(5) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.5328 0.5303 0.3197 0.122 Uiso 1 1 calc R U . . .
H22B H 0.5884 0.6021 0.3670 0.122 Uiso 1 1 calc R U . . .
C23 C 0.5908(6) 0.4645(7) 0.4076(6) 0.111(3) Uani 1 1 d . . . . .
H23A H 0.6090 0.4844 0.4565 0.133 Uiso 1 1 calc R U . . .
H23B H 0.5550 0.4127 0.4080 0.133 Uiso 1 1 calc R U . . .
C24 C 0.6517(7) 0.4231(9) 0.3800(7) 0.160(5) Uani 1 1 d . . . . .
H24A H 0.6347 0.4035 0.3315 0.240 Uiso 1 1 calc R U . . .
H24B H 0.6710 0.3667 0.4079 0.240 Uiso 1 1 calc R U . . .
H24C H 0.6894 0.4720 0.3826 0.240 Uiso 1 1 calc R U . . .
C25 C 0.4080(5) 0.6496(7) 0.2912(4) 0.083(2) Uani 1 1 d . . . . .
H25A H 0.3793 0.7068 0.2723 0.100 Uiso 1 1 calc R U . . .
H25B H 0.4453 0.6406 0.2634 0.100 Uiso 1 1 calc R U . . .
C26 C 0.3593(5) 0.5616(7) 0.2807(4) 0.105(3) Uani 1 1 d . . . . .
H26A H 0.3196 0.5709 0.3055 0.125 Uiso 1 1 calc R U . . .
H26B H 0.3867 0.5036 0.3001 0.125 Uiso 1 1 calc R U . . .
C27 C 0.3281(5) 0.5465(7) 0.2006(5) 0.101(3) Uani 1 1 d . . . . .
H27A H 0.3684 0.5468 0.1759 0.122 Uiso 1 1 calc R U . . .
H27B H 0.3054 0.4819 0.1939 0.122 Uiso 1 1 calc R U . . .
C28 C 0.2744(7) 0.6205(9) 0.1676(7) 0.154(5) Uani 1 1 d . . . . .
H28A H 0.2805 0.6795 0.1958 0.231 Uiso 1 1 calc R U . . .
H28B H 0.2259 0.5950 0.1646 0.231 Uiso 1 1 calc R U . . .
H28C H 0.2816 0.6353 0.1207 0.231 Uiso 1 1 calc R U . . .
C29 C 0.3905(4) 0.6927(6) 0.4129(4) 0.071(2) Uani 1 1 d . . . . .
H29A H 0.3626 0.6328 0.4149 0.086 Uiso 1 1 calc R U . . .
H29B H 0.4170 0.7064 0.4608 0.086 Uiso 1 1 calc R U . . .
C30 C 0.3380(5) 0.7744(7) 0.3909(5) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.3036 0.7553 0.3480 0.110 Uiso 1 1 calc R U . . .
H30B H 0.3644 0.8320 0.3799 0.110 Uiso 1 1 calc R U . . .
C31 C 0.2963(6) 0.8009(7) 0.4475(6) 0.111(3) Uani 1 1 d . . . . .
H31A H 0.3308 0.8179 0.4907 0.133 Uiso 1 1 calc R U . . .
H31B H 0.2689 0.7437 0.4574 0.133 Uiso 1 1 calc R U . . .
C32 C 0.2430(7) 0.8881(9) 0.4261(7) 0.147(5) Uani 1 1 d . . . . .
H32A H 0.2277 0.9128 0.4674 0.220 Uiso 1 1 calc R U . . .
H32B H 0.2011 0.8659 0.3920 0.220 Uiso 1 1 calc R U . . .
H32C H 0.2672 0.9396 0.4055 0.220 Uiso 1 1 calc R U . . .
Cl1 Cl 0.35590(15) 0.2570(2) 0.24828(12) 0.1082(9) Uani 1 1 d . . . . .
Cl2 Cl 0.51223(13) 0.2017(2) 0.37424(15) 0.1084(8) Uani 1 1 d . . . . .
Cl3 Cl 0.38228(15) 0.02017(17) 0.30997(13) 0.1032(8) Uani 1 1 d . . . . .
Cl4 Cl 0.22469(12) 0.17287(15) 0.35577(12) 0.0860(6) Uani 1 1 d . . . . .
Cl5 Cl 0.35884(12) 0.37857(16) 0.41932(12) 0.0876(6) Uani 1 1 d . . . . .
Cl6 Cl 0.18868(14) 0.4121(2) 0.28004(13) 0.1060(8) Uani 1 1 d . . . . .
Cl7 Cl 0.19464(18) 0.5408(2) 0.4338(2) 0.1656(15) Uani 1 1 d . . . . .
Cl8 Cl 0.06951(12) 0.3458(2) 0.38648(15) 0.1020(8) Uani 1 1 d . . . . .
N1 N 0.9222(3) 0.6218(4) 0.3475(3) 0.0668(16) Uani 1 1 d . . . . .
N2 N 0.4459(3) 0.6722(4) 0.3676(3) 0.0617(15) Uani 1 1 d . . . . .
Sb1 Sb 0.38005(3) 0.18394(4) 0.36141(2) 0.0599(2) Uani 1 1 d . . . . .
Sb2 Sb 0.20357(3) 0.36800(4) 0.39989(3) 0.0647(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.421(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.593(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.480(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.516(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(11) . ?
C5 N1 1.512(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.510(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.406(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.519(10) . ?
C9 C10 1.533(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.513(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.499(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.513(11) . ?
C13 N1 1.522(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.518(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.488(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.500(11) . ?
C17 N2 1.507(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.531(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.400(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.518(11) . ?
C21 N2 1.516(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.477(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.464(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.489(11) . ?
C25 N2 1.524(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.546(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.467(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.481(11) . ?
C29 N2 1.511(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.506(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.545(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cl1 Sb1 2.348(2) . ?
Cl2 Sb1 2.443(3) . ?
Cl3 Sb1 2.434(2) . ?
Cl4 Sb2 2.830(2) . ?
Cl4 Sb1 2.887(3) . ?
Cl5 Sb2 2.852(3) . ?
Cl6 Sb2 2.343(2) . ?
Cl7 Sb2 2.445(3) . ?
Cl8 Sb2 2.483(2) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 112.0(12) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 108.0(9) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 N1 116.8(7) . . ?
C3 C4 H4A 108.1 . . ?
N1 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
N1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C6 C5 N1 115.9(6) . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C5 112.0(8) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 114.1(10) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 115.4(6) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 109.7(7) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 114.4(8) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 116.9(6) . . ?
C14 C13 H13A 108.1 . . ?
N1 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
N1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C13 113.2(8) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 114.3(10) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 117.7(6) . . ?
C18 C17 H17A 107.9 . . ?
N2 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
N2 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 C19 108.6(7) . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 114.2(9) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 118.2(6) . . ?
C22 C21 H21A 107.8 . . ?
N2 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
N2 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C23 C22 C21 110.9(7) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 115.8(9) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 116.2(7) . . ?
C26 C25 H25A 108.2 . . ?
N2 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
N2 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 109.6(8) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 115.2(9) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 117.7(6) . . ?
C30 C29 H29A 107.9 . . ?
N2 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
N2 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 112.5(8) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 113.0(9) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Sb2 Cl4 Sb1 98.14(6) . . ?
C5 N1 C4 111.7(6) . . ?
C5 N1 C9 111.6(6) . . ?
C4 N1 C9 106.0(6) . . ?
C5 N1 C13 106.5(5) . . ?
C4 N1 C13 110.5(6) . . ?
C9 N1 C13 110.7(6) . . ?
C17 N2 C29 111.5(6) . . ?
C17 N2 C21 110.9(6) . . ?
C29 N2 C21 106.3(5) . . ?
C17 N2 C25 104.5(5) . . ?
C29 N2 C25 110.9(6) . . ?
C21 N2 C25 113.0(6) . . ?
Cl1 Sb1 Cl3 91.35(9) . . ?
Cl1 Sb1 Cl2 92.81(10) . . ?
Cl3 Sb1 Cl2 91.68(9) . . ?
Cl1 Sb1 Cl4 89.29(8) . . ?
Cl3 Sb1 Cl4 92.22(8) . . ?
Cl2 Sb1 Cl4 175.52(8) . . ?
Cl6 Sb2 Cl7 91.00(13) . . ?
Cl6 Sb2 Cl8 90.93(9) . . ?
Cl7 Sb2 Cl8 91.21(10) . . ?
Cl6 Sb2 Cl4 86.48(9) . . ?
Cl7 Sb2 Cl4 174.98(11) . . ?
Cl8 Sb2 Cl4 93.18(8) . . ?
Cl6 Sb2 Cl5 91.56(8) . . ?
Cl7 Sb2 Cl5 92.32(9) . . ?
Cl8 Sb2 Cl5 175.64(7) . . ?
Cl4 Sb2 Cl5 83.41(6) . . ?

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
C1 C2 C3 C4 -162.4(11) . . . . ?
C2 C3 C4 N1 171.5(8) . . . . ?
N1 C5 C6 C7 167.5(8) . . . . ?
C5 C6 C7 C8 -84.1(14) . . . . ?
N1 C9 C10 C11 171.9(7) . . . . ?
C9 C10 C11 C12 -73.0(11) . . . . ?
N1 C13 C14 C15 166.3(8) . . . . ?
C13 C14 C15 C16 -72.2(12) . . . . ?
N2 C17 C18 C19 -177.1(7) . . . . ?
C17 C18 C19 C20 173.9(10) . . . . ?
N2 C21 C22 C23 -177.2(8) . . . . ?
C21 C22 C23 C24 -178.5(10) . . . . ?
N2 C25 C26 C27 -177.6(7) . . . . ?
C25 C26 C27 C28 -70.3(12) . . . . ?
N2 C29 C30 C31 -168.3(7) . . . . ?
C29 C30 C31 C32 178.3(9) . . . . ?
C6 C5 N1 C4 57.9(9) . . . . ?
C6 C5 N1 C9 -60.5(9) . . . . ?
C6 C5 N1 C13 178.7(7) . . . . ?
C3 C4 N1 C5 62.5(10) . . . . ?
C3 C4 N1 C9 -175.8(8) . . . . ?
C3 C4 N1 C13 -55.9(10) . . . . ?
C10 C9 N1 C5 -59.2(8) . . . . ?
C10 C9 N1 C4 179.0(7) . . . . ?
C10 C9 N1 C13 59.2(8) . . . . ?
C14 C13 N1 C5 179.1(7) . . . . ?
C14 C13 N1 C4 -59.4(9) . . . . ?
C14 C13 N1 C9 57.6(9) . . . . ?
C18 C17 N2 C29 57.6(9) . . . . ?
C18 C17 N2 C21 -60.6(8) . . . . ?
C18 C17 N2 C25 177.4(7) . . . . ?
C30 C29 N2 C17 58.0(9) . . . . ?
C30 C29 N2 C21 178.9(7) . . . . ?
C30 C29 N2 C25 -58.0(9) . . . . ?
C22 C21 N2 C17 -59.3(9) . . . . ?
C22 C21 N2 C29 179.3(7) . . . . ?
C22 C21 N2 C25 57.5(9) . . . . ?
C26 C25 N2 C17 178.6(8) . . . . ?
C26 C25 N2 C29 -61.2(10) . . . . ?
C26 C25 N2 C21 58.0(10) . . . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2190882'
loop_
_audit_author_name
_audit_author_address
'Hu Qichuan'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H48 Cl5 N O2 Sn'
_chemical_formula_weight         630.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_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                   11.1104(19)
_cell_length_b                   12.108(2)
_cell_length_c                   13.108(3)
_cell_angle_alpha                109.091(4)
_cell_angle_beta                 105.943(4)
_cell_angle_gamma                94.281(4)
_cell_volume                     1575.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      21.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.249
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42480
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_full        25.204
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5616
_reflns_number_gt                3252
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0672P)²+3.0878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5616
_refine_ls_number_parameters     262
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.004
_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
C1 C 0.3369(9) 0.8462(9) 0.5131(9) 0.122(3) Uani 1 1 d D U . . .
H1A H 0.3767 0.9235 0.5713 0.146 Uiso 1 1 calc R U . . .
H1B H 0.4035 0.8091 0.4882 0.146 Uiso 1 1 calc R U . . .
C2 C 0.2467(10) 0.8639(9) 0.4145(9) 0.138(3) Uani 1 1 d D U . . .
H2A H 0.1757 0.8941 0.4368 0.165 Uiso 1 1 calc R U . . .
H2B H 0.2132 0.7874 0.3529 0.165 Uiso 1 1 calc R U . . .
C3 C 0.3059(11) 0.9488(10) 0.3707(10) 0.137(3) Uani 1 1 d D U . . .
H3A H 0.3800 0.9220 0.3523 0.164 Uiso 1 1 calc R U . . .
H3B H 0.3333 1.0273 0.4296 0.164 Uiso 1 1 calc R U . . .
C4 C 0.2107(13) 0.9549(13) 0.2658(11) 0.182(5) Uani 1 1 d D U . . .
H4A H 0.2494 1.0089 0.2392 0.273 Uiso 1 1 calc R U . . .
H4B H 0.1844 0.8773 0.2072 0.273 Uiso 1 1 calc R U . . .
H4C H 0.1378 0.9825 0.2844 0.273 Uiso 1 1 calc R U . . .
C5 C 0.2031(10) 0.6586(8) 0.4816(9) 0.128(3) Uani 1 1 d D U . . .
H5A H 0.1720 0.6148 0.5221 0.154 Uiso 1 1 calc R U . . .
H5B H 0.1295 0.6746 0.4320 0.154 Uiso 1 1 calc R U . . .
C6 C 0.2694(11) 0.5809(9) 0.4089(10) 0.153(3) Uani 1 1 d D U . . .
H6A H 0.3376 0.5581 0.4578 0.183 Uiso 1 1 calc R U . . .
H6B H 0.3082 0.6275 0.3746 0.183 Uiso 1 1 calc R U . . .
C7 C 0.1869(13) 0.4687(10) 0.3146(11) 0.171(4) Uani 1 1 d D U . . .
H7A H 0.2397 0.4083 0.3037 0.205 Uiso 1 1 calc R U . . .
H7B H 0.1218 0.4414 0.3417 0.205 Uiso 1 1 calc R U . . .
C8 C 0.1220(18) 0.4736(18) 0.2009(14) 0.251(7) Uani 1 1 d D U . . .
H8A H 0.0736 0.3966 0.1505 0.376 Uiso 1 1 calc R U . . .
H8B H 0.0660 0.5303 0.2086 0.376 Uiso 1 1 calc R U . . .
H8C H 0.1845 0.4970 0.1703 0.376 Uiso 1 1 calc R U . . .
C9 C 0.1949(9) 0.8410(10) 0.6198(9) 0.128(3) Uani 1 1 d D U . . .
H9A H 0.2419 0.9210 0.6647 0.154 Uiso 1 1 calc R U . . .
H9B H 0.1249 0.8469 0.5595 0.154 Uiso 1 1 calc R U . . .
C10 C 0.1384(11) 0.7992(11) 0.6944(10) 0.152(3) Uani 1 1 d D U . . .
H10A H 0.2059 0.7854 0.7514 0.183 Uiso 1 1 calc R U . . .
H10B H 0.0808 0.7242 0.6488 0.183 Uiso 1 1 calc R U . . .
C11 C 0.0671(13) 0.8862(13) 0.7533(12) 0.177(4) Uani 1 1 d D U . . .
H11A H 0.1227 0.9633 0.7887 0.212 Uiso 1 1 calc R U . . .
H11B H -0.0048 0.8923 0.6948 0.212 Uiso 1 1 calc R U . . .
C12 C 0.0177(15) 0.8655(16) 0.8412(13) 0.212(6) Uani 1 1 d D U . . .
H12A H -0.0251 0.9290 0.8700 0.318 Uiso 1 1 calc R U . . .
H12B H -0.0411 0.7914 0.8080 0.318 Uiso 1 1 calc R U . . .
H12C H 0.0872 0.8629 0.9024 0.318 Uiso 1 1 calc R U . . .
C13 C 0.3861(8) 0.7530(9) 0.6507(8) 0.125(3) Uani 1 1 d D U . . .
H13A H 0.3510 0.6942 0.6752 0.150 Uiso 1 1 calc R U . . .
H13B H 0.4445 0.7177 0.6120 0.150 Uiso 1 1 calc R U . . .
C14 C 0.4628(10) 0.8560(9) 0.7554(10) 0.148(3) Uani 1 1 d D U . . .
H14A H 0.4098 0.8853 0.8025 0.178 Uiso 1 1 calc R U . . .
H14B H 0.4925 0.9198 0.7339 0.178 Uiso 1 1 calc R U . . .
C15 C 0.5759(10) 0.8186(10) 0.8227(10) 0.152(4) Uani 1 1 d D U . . .
H15A H 0.5474 0.7506 0.8393 0.183 Uiso 1 1 calc R U . . .
H15B H 0.6336 0.7963 0.7789 0.183 Uiso 1 1 calc R U . . .
C16 C 0.6432(15) 0.9225(12) 0.9326(12) 0.215(7) Uani 1 1 d D U . . .
H16A H 0.6801 0.9872 0.9174 0.322 Uiso 1 1 d R U . . .
H16B H 0.7091 0.8955 0.9780 0.322 Uiso 1 1 d R U . . .
H16C H 0.5842 0.9488 0.9729 0.322 Uiso 1 1 d R U . . .
C17 C 0.7607(13) 0.7260(11) 0.1170(12) 0.166(4) Uani 1 1 d D U . . .
H17A H 0.7667 0.8074 0.1660 0.199 Uiso 1 1 calc R U . . .
H17B H 0.6967 0.7106 0.0443 0.199 Uiso 1 1 calc R U . . .
C18 C 0.8886(14) 0.7054(15) 0.1009(15) 0.221(7) Uani 1 1 d D U . . .
H18A H 0.9147 0.7578 0.0666 0.332 Uiso 1 1 calc R U . . .
H18B H 0.9508 0.7208 0.1736 0.332 Uiso 1 1 calc R U . . .
H18C H 0.8811 0.6245 0.0525 0.332 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5705(3) 0.8188(2) 0.2845(3) 0.1331(10) Uani 1 1 d . . . . .
Cl2 Cl 0.6621(3) 0.7168(3) 0.5109(2) 0.1285(9) Uani 1 1 d . . . . .
Cl3 Cl 0.8819(2) 0.8411(2) 0.4102(2) 0.1151(8) Uani 1 1 d . . . . .
Cl4 Cl 0.8382(2) 0.5455(2) 0.3591(3) 0.1184(9) Uani 1 1 d . . . . .
Cl5 Cl 0.5241(3) 0.5230(2) 0.2332(3) 0.1329(10) Uani 1 1 d . . . . .
N1 N 0.2801(6) 0.7729(5) 0.5652(6) 0.0885(16) Uani 1 1 d D U . . .
O1 O 0.6469(10) 0.4473(9) 0.9963(7) 0.193(4) Uani 1 1 d D U . . .
H1 H 0.6156 0.4390 0.9293 0.231 Uiso 1 1 d R U . . .
O2 O 0.7287(7) 0.6450(6) 0.1682(6) 0.123(2) Uani 1 1 d D U . . .
H2 H 0.7235 0.5767 0.1256 0.148 Uiso 1 1 d R U . . .
Sn1 Sn 0.70191(5) 0.68428(5) 0.33484(5) 0.0834(3) Uani 1 1 d . . . . .
C19 C 0.6583(19) 0.3319(13) 1.0035(17) 0.282(9) Uani 1 1 d D U . . .
H19A H 0.5941 0.2707 0.9401 0.338 Uiso 1 1 calc R U . . .
H19B H 0.6477 0.3297 1.0739 0.338 Uiso 1 1 calc R U . . .
C20 C 0.789(2) 0.3128(18) 1.000(2) 0.335(12) Uani 1 1 d D U . . .
H20A H 0.8011 0.2367 1.0043 0.503 Uiso 1 1 calc R U . . .
H20B H 0.7977 0.3154 0.9297 0.503 Uiso 1 1 calc R U . . .
H20C H 0.8511 0.3741 1.0628 0.503 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
C1 C2 1.491(8) . ?
C1 N1 1.484(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.520(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.515(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.496(8) . ?
C5 N1 1.471(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.519(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.489(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.490(8) . ?
C9 N1 1.480(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.503(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.486(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.499(8) . ?
C13 N1 1.481(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.516(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.517(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O2 1.431(8) . ?
C17 C18 1.520(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cl1 Sn1 2.398(2) . ?
Cl2 Sn1 2.381(3) . ?
Cl3 Sn1 2.387(2) . ?
Cl4 Sn1 2.384(2) . ?
Cl5 Sn1 2.401(3) . ?
O1 C19 1.444(9) . ?
O1 H1 0.8200 . ?
O2 Sn1 2.187(6) . ?
O2 H2 0.8200 . ?
C19 C20 1.496(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C2 C1 N1 115.6(8) . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 113.9(9) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 110.5(10) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 115.9(8) . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 116.0(10) . . ?
C5 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C6 118.9(13) . . ?
C8 C7 H7A 107.6 . . ?
C6 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
C6 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 120.3(8) . . ?
C10 C9 H9A 107.2 . . ?
N1 C9 H9A 107.2 . . ?
C10 C9 H9B 107.2 . . ?
N1 C9 H9B 107.2 . . ?
H9A C9 H9B 106.9 . . ?
C9 C10 C11 113.0(10) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 120.2(12) . . ?
C12 C11 H11A 107.3 . . ?
C10 C11 H11A 107.3 . . ?
C12 C11 H11B 107.3 . . ?
C10 C11 H11B 107.3 . . ?
H11A C11 H11B 106.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 119.5(8) . . ?
C14 C13 H13A 107.5 . . ?
N1 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
N1 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C13 C14 C15 110.4(9) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 108.2(10) . . ?
C16 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 107.6 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 110.0 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 106.0(10) . . ?
O2 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
O2 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 N1 C13 110.3(7) . . ?
C5 N1 C9 107.6(7) . . ?
C13 N1 C9 111.1(7) . . ?
C5 N1 C1 113.1(7) . . ?
C13 N1 C1 107.3(7) . . ?
C9 N1 C1 107.4(7) . . ?
C19 O1 H1 108.7 . . ?
C17 O2 Sn1 128.8(7) . . ?
C17 O2 H2 109.3 . . ?
Sn1 O2 H2 121.8 . . ?
O2 Sn1 Cl4 85.84(19) . . ?
O2 Sn1 Cl2 176.45(19) . . ?
Cl4 Sn1 Cl2 93.95(10) . . ?
O2 Sn1 Cl3 87.9(2) . . ?
Cl4 Sn1 Cl3 90.53(9) . . ?
Cl2 Sn1 Cl3 95.66(10) . . ?
O2 Sn1 Cl1 85.8(2) . . ?
Cl4 Sn1 Cl1 171.64(10) . . ?
Cl2 Sn1 Cl1 94.41(11) . . ?
Cl3 Sn1 Cl1 88.72(10) . . ?
O2 Sn1 Cl5 84.0(2) . . ?
Cl4 Sn1 Cl5 89.62(10) . . ?
Cl2 Sn1 Cl5 92.40(11) . . ?
Cl3 Sn1 Cl5 171.90(10) . . ?
Cl1 Sn1 Cl5 89.95(11) . . ?
O1 C19 C20 106.2(12) . . ?
O1 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O1 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 174.4(9) . . . . ?
C1 C2 C3 C4 176.0(11) . . . . ?
N1 C5 C6 C7 -174.1(10) . . . . ?
C5 C6 C7 C8 89.3(18) . . . . ?
N1 C9 C10 C11 173.2(10) . . . . ?
C9 C10 C11 C12 -172.9(13) . . . . ?
N1 C13 C14 C15 -172.6(10) . . . . ?
C13 C14 C15 C16 -175.0(12) . . . . ?
C6 C5 N1 C13 -64.3(12) . . . . ?
C6 C5 N1 C9 174.4(10) . . . . ?
C6 C5 N1 C1 55.9(12) . . . . ?
C14 C13 N1 C5 -169.2(10) . . . . ?
C14 C13 N1 C9 -50.0(12) . . . . ?
C14 C13 N1 C1 67.2(12) . . . . ?
C10 C9 N1 C5 67.1(12) . . . . ?
C10 C9 N1 C13 -53.8(12) . . . . ?
C10 C9 N1 C1 -170.8(10) . . . . ?
C2 C1 N1 C5 51.0(11) . . . . ?
C2 C1 N1 C13 172.9(9) . . . . ?
C2 C1 N1 C9 -67.6(11) . . . . ?
C18 C17 O2 Sn1 117.3(11) . . . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.084



