# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
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data_cu_220711d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282837'
loop_
_audit_author_name
_audit_author_address
'Zhaohui Huang'
;Dezhou University
China
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, 3(C8 H11 N2)'
_chemical_formula_sum            'C24 H33 Cl6 N6 Sb'
_chemical_formula_weight         740.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.051(3)
_cell_length_b                   11.9001(17)
_cell_length_c                   26.397(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.599(6)
_cell_angle_gamma                90
_cell_volume                     6525.5(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      72.30
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    11.421
_exptl_absorpt_correction_T_max  0.1715
_exptl_absorpt_correction_T_min  0.0529
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1043 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.3085.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.383
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12306
_reflns_number_total             12853
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12853
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+6.7390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C19-C11
 1.28 with sigma of 0.001
 C21-C47
 1.28 with sigma of 0.001
 C23-C45
 1.28 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
N1 \\sim N7 \\sim C14 \\sim C22 \\sim C23 \\sim C26 \\sim C34 \\sim C40 \\sim
C45 \\sim C46: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
C47 \\sim C21 \\sim C37 \\sim N9 \\sim C1 \\sim N12 \\sim C32 \\sim C29 \\sim
C27 \\sim C39: within 2.2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2.2A
C11 \\sim C19 \\sim C31 \\sim N3 \\sim C8 \\sim C10 \\sim C6 \\sim N4 \\sim C16
\\sim C44: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 2A
C23 \\sim C45 \\sim C46 \\sim N7: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C25(H25A,H25B), C31(H31A,H31B), C42(H42A,H42B), C13(H13A,
 H13B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C22(H22), C26(H26), C34(H34), C45(H45), C9(H9), C17(H17), C33(H33),
 C35(H35), C38(H38), C6(H6), C8(H8), C10(H10), C16(H16), C19(H19), C12(H12),
 C15(H15), C28(H28), C30(H30), C48(H48), C4(H4), C18(H18), C20(H20), C24(H24),
 C36(H36), C1(H1), C21(H21), C27(H27), C29(H29), C32(H32)
3.c X=CH2 refined with riding coordinates:
 C23(H23A,H23B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C11(H11A,
 H11B), C44(H44A,H44B), C3(H3A,H3B), C5(H5A,H5B), C2(H2A,H2B), C7(H7A,H7B),
 C39(H39A,H39B), C47(H47A,H47B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.45514(2) 1.20225(2) 0.81107(2) 0.03195(6) Uani 1 1 d . . . . .
Cl2 Cl 0.53052(4) 1.24873(7) 0.91476(3) 0.04830(17) Uani 1 1 d . . . . .
Cl4 Cl 0.53652(3) 1.31518(6) 0.77770(3) 0.04367(16) Uani 1 1 d . . . . .
Cl6 Cl 0.37910(4) 1.19052(7) 0.71299(3) 0.04574(17) Uani 1 1 d . . . . .
Cl8 Cl 0.36839(4) 1.08355(7) 0.84008(3) 0.04708(17) Uani 1 1 d . . . . .
Cl10 Cl 0.51051(4) 0.98889(6) 0.79832(3) 0.04464(16) Uani 1 1 d . . . . .
Cl12 Cl 0.39791(4) 1.38251(6) 0.81549(3) 0.04477(16) Uani 1 1 d . . . . .
Sb2 Sb 0.69307(2) 0.31903(2) 0.56063(2) 0.03264(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63624(3) 0.34261(6) 0.63533(3) 0.04112(15) Uani 1 1 d . . . . .
Cl3 Cl 0.58665(4) 0.22829(7) 0.49303(3) 0.04649(16) Uani 1 1 d . . . . .
Cl5 Cl 0.74876(4) 0.29662(7) 0.48521(3) 0.04636(17) Uani 1 1 d . . . . .
Cl7 Cl 0.72450(4) 0.11685(6) 0.59264(3) 0.04716(17) Uani 1 1 d . . . . .
Cl9 Cl 0.65473(4) 0.53350(7) 0.52626(3) 0.05175(18) Uani 1 1 d . . . . .
Cl11 Cl 0.80084(4) 0.38777(7) 0.63134(3) 0.05352(19) Uani 1 1 d . . . . .
N1 N 0.53301(13) 0.6230(2) 0.83935(11) 0.0439(5) Uani 1 1 d . U . . .
N7 N 0.59727(14) 0.5766(3) 0.91737(12) 0.0525(6) Uani 1 1 d . U . . .
C14 C 0.57438(16) 0.7128(3) 0.85824(14) 0.0459(6) Uani 1 1 d . U . . .
H14 H 0.574659 0.781639 0.840118 0.055 Uiso 1 1 calc R U . . .
C22 C 0.48336(16) 0.6145(3) 0.78759(14) 0.0494(7) Uani 1 1 d . U . . .
H22 H 0.460822 0.545392 0.778186 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6117(5) 0.5966(8) 1.0510(3) 0.174(3) Uani 1 1 d D U . . .
H23A H 0.651139 0.636299 1.065679 0.208 Uiso 1 1 calc R U . . .
H23B H 0.580855 0.597887 1.068929 0.208 Uiso 1 1 calc R U . . .
C26 C 0.61393(17) 0.6832(3) 0.90715(15) 0.0487(7) Uani 1 1 d . U . . .
H26 H 0.647407 0.727913 0.930502 0.058 Uiso 1 1 calc R U . . .
C34 C 0.54775(17) 0.5414(3) 0.87561(14) 0.0500(7) Uani 1 1 d . U . . .
H34 H 0.526802 0.470689 0.872413 0.060 Uiso 1 1 calc R U . . .
C40 C 0.46773(19) 0.6963(3) 0.75310(15) 0.0568(9) Uani 1 1 d . U . . .
H40A H 0.489487 0.766312 0.761475 0.068 Uiso 1 1 calc R U . . .
H40B H 0.434530 0.686097 0.719477 0.068 Uiso 1 1 calc R U . . .
C45 C 0.6002(4) 0.5416(6) 1.0073(2) 0.1216(17) Uani 1 1 d D U . . .
H45 H 0.559085 0.507155 0.998230 0.146 Uiso 1 1 calc R U . . .
C46 C 0.6283(3) 0.5145(4) 0.96731(17) 0.0774(11) Uani 1 1 d . U . . .
H46A H 0.623982 0.432821 0.959876 0.093 Uiso 1 1 calc R U . . .
H46B H 0.674769 0.532928 0.981049 0.093 Uiso 1 1 calc R U . . .
N2 N 0.66324(16) 0.1172(3) 0.32001(13) 0.0582(7) Uani 1 1 d . . . . .
N11 N 0.70542(15) 0.1674(3) 0.26113(15) 0.0597(8) Uani 1 1 d . . . . .
C9 C 0.7188(2) 0.1762(4) 0.3474(2) 0.0702(12) Uani 1 1 d . . . . .
H9 H 0.735262 0.191538 0.384833 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6166(3) 0.0745(4) 0.34146(19) 0.0773(13) Uani 1 1 d . . . . .
H17 H 0.581995 0.031072 0.318691 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7116(2) 0.1954(4) 0.2083(2) 0.0766(13) Uani 1 1 d . . . . .
H25A H 0.690281 0.136641 0.181824 0.092 Uiso 1 1 calc R U . . .
H25B H 0.757715 0.197264 0.211796 0.092 Uiso 1 1 calc R U . . .
C33 C 0.74408(19) 0.2068(4) 0.3107(2) 0.0723(13) Uani 1 1 d . . . . .
H33 H 0.782547 0.248995 0.317246 0.087 Uiso 1 1 calc R U . . .
C35 C 0.6814(2) 0.3079(4) 0.18869(19) 0.0681(11) Uani 1 1 d . . . . .
H35 H 0.637899 0.318749 0.186407 0.082 Uiso 1 1 calc R U . . .
C38 C 0.65684(18) 0.1132(3) 0.26850(16) 0.0553(8) Uani 1 1 d . . . . .
H38 H 0.622849 0.077112 0.241209 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7102(2) 0.3900(4) 0.1748(2) 0.0877(15) Uani 1 1 d . . . . .
H41A H 0.753712 0.382194 0.176569 0.105 Uiso 1 1 calc R U . . .
H41B H 0.687934 0.458530 0.162799 0.105 Uiso 1 1 calc R U . . .
C43 C 0.6192(4) 0.0919(5) 0.3904(2) 0.117(2) Uani 1 1 d . . . . .
H43A H 0.653316 0.135065 0.413921 0.140 Uiso 1 1 calc R U . . .
H43B H 0.586888 0.061655 0.402892 0.140 Uiso 1 1 calc R U . . .
N3 N 0.72368(14) 0.1650(2) 0.81050(11) 0.0483(6) Uani 1 1 d . U . . .
N4 N 0.78776(12) 0.1103(2) 0.76896(10) 0.0418(5) Uani 1 1 d . U . . .
C6 C 0.74776(17) 0.1915(3) 0.73724(13) 0.0454(7) Uani 1 1 d . U . . .
H6 H 0.748230 0.218144 0.703442 0.055 Uiso 1 1 calc R U . . .
C8 C 0.77144(16) 0.0969(3) 0.81322(13) 0.0463(7) Uani 1 1 d . U . . .
H8 H 0.791233 0.046252 0.841838 0.056 Uiso 1 1 calc R U . . .
C10 C 0.70813(17) 0.2255(3) 0.76340(13) 0.0491(7) Uani 1 1 d . U . . .
H10 H 0.675447 0.281063 0.751570 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6897(3) 0.3609(5) 0.8938(3) 0.120(2) Uani 1 1 d D U . A 1
H11A H 0.644002 0.359679 0.879650 0.144 Uiso 1 1 calc R U . A 1
H11B H 0.711319 0.422878 0.914866 0.144 Uiso 1 1 calc R U . A 1
C16 C 0.83699(15) 0.0473(3) 0.75824(13) 0.0466(7) Uani 1 1 d . U . . .
H16 H 0.860344 -0.005557 0.784523 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7221(3) 0.2790(4) 0.88466(19) 0.0786(11) Uani 1 1 d D U . . .
H19 H 0.767628 0.283741 0.899641 0.094 Uiso 1 1 calc R U . A 1
C31 C 0.6954(2) 0.1798(3) 0.85345(16) 0.0607(8) Uani 1 1 d . U . . .
H31A H 0.648089 0.187494 0.837347 0.073 Uiso 1 1 calc R U . . .
H31B H 0.704771 0.112936 0.877143 0.073 Uiso 1 1 calc R U . . .
C44 C 0.85213(17) 0.0572(3) 0.71501(14) 0.0560(8) Uani 1 1 d . U . . .
H44A H 0.829752 0.109304 0.687900 0.067 Uiso 1 1 calc R U . . .
H44B H 0.885585 0.012428 0.710452 0.067 Uiso 1 1 calc R U . . .
N5 N 0.62578(14) 1.0110(2) 0.98291(11) 0.0463(6) Uani 1 1 d . . . . .
N6 N 0.54131(13) 0.9051(2) 0.95739(10) 0.0455(6) Uani 1 1 d . . . . .
C3 C 0.4566(2) 0.7682(4) 0.93816(17) 0.0674(10) Uani 1 1 d . . . . .
H3A H 0.472382 0.742740 0.974355 0.081 Uiso 1 1 calc R U . . .
H3B H 0.419569 0.734094 0.913263 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7504(3) 1.1915(5) 1.0574(2) 0.0895(16) Uani 1 1 d . . . . .
H5A H 0.785521 1.149384 1.054267 0.107 Uiso 1 1 calc R U . . .
H5B H 0.757546 1.247033 1.084679 0.107 Uiso 1 1 calc R U . . .
C12 C 0.56686(17) 0.8974(3) 1.01308(13) 0.0482(7) Uani 1 1 d . . . . .
H12 H 0.550369 0.854138 1.035772 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6920(2) 1.1730(4) 1.02425(18) 0.0642(10) Uani 1 1 d . . . . .
H15 H 0.657703 1.216265 1.028252 0.077 Uiso 1 1 calc R U . . .
C28 C 0.61949(17) 0.9632(3) 1.02856(13) 0.0488(7) Uani 1 1 d . . . . .
H28 H 0.647341 0.974664 1.064434 0.059 Uiso 1 1 calc R U . . .
C30 C 0.57823(17) 0.9748(3) 0.94057(13) 0.0473(7) Uani 1 1 d . . . . .
H30 H 0.571419 0.994869 0.904242 0.057 Uiso 1 1 calc R U . . .
C42 C 0.67697(18) 1.0884(3) 0.98096(15) 0.0535(8) Uani 1 1 d . . . . .
H42A H 0.663284 1.127166 0.945730 0.064 Uiso 1 1 calc R U . . .
H42B H 0.716304 1.044779 0.984185 0.064 Uiso 1 1 calc R U . . .
C48 C 0.48587(18) 0.8503(3) 0.92256(14) 0.0557(8) Uani 1 1 d . . . . .
H48 H 0.469136 0.874171 0.886154 0.067 Uiso 1 1 calc R U . . .
N8 N 0.61064(12) 0.4827(2) 0.36631(10) 0.0410(5) Uani 1 1 d . . . . .
N10 N 0.52905(12) 0.4778(2) 0.39430(10) 0.0429(6) Uani 1 1 d . . . . .
C2 C 0.4431(2) 0.2944(4) 0.35676(19) 0.0720(11) Uani 1 1 d . . . . .
H2A H 0.472564 0.313455 0.338875 0.086 Uiso 1 1 calc R U . . .
H2B H 0.413532 0.234427 0.343737 0.086 Uiso 1 1 calc R U . . .
C4 C 0.51485(16) 0.5538(3) 0.35223(13) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.476174 0.595771 0.338139 0.056 Uiso 1 1 calc R U . . .
C7 C 0.68974(17) 0.4865(3) 0.32172(15) 0.0554(8) Uani 1 1 d . . . . .
H7A H 0.661517 0.529626 0.293240 0.066 Uiso 1 1 calc R U . . .
H7B H 0.731039 0.465914 0.320923 0.066 Uiso 1 1 calc R U . . .
C13 C 0.48644(17) 0.4463(3) 0.42426(13) 0.0507(8) Uani 1 1 d . . . . .
H13A H 0.459837 0.512052 0.426331 0.061 Uiso 1 1 calc R U . . .
H13B H 0.512915 0.425539 0.461422 0.061 Uiso 1 1 calc R U . . .
C18 C 0.56540(15) 0.5575(3) 0.33495(13) 0.0457(7) Uani 1 1 d . . . . .
H18 H 0.569452 0.602831 0.306616 0.055 Uiso 1 1 calc R U . . .
C20 C 0.58692(15) 0.4360(3) 0.40179(12) 0.0439(7) Uani 1 1 d . . . . .
H20 H 0.608219 0.381673 0.428104 0.053 Uiso 1 1 calc R U . . .
C24 C 0.67176(15) 0.4554(3) 0.36201(14) 0.0482(7) Uani 1 1 d . . . . .
H24 H 0.700945 0.412300 0.389942 0.058 Uiso 1 1 calc R U . . .
C36 C 0.44321(18) 0.3504(4) 0.39903(16) 0.0595(9) Uani 1 1 d . . . . .
H36 H 0.412839 0.328216 0.415493 0.071 Uiso 1 1 calc R U . . .
N9 N 0.50253(15) 0.1612(3) 0.59747(12) 0.0560(6) Uani 1 1 d . U . . .
N12 N 0.57837(15) 0.0655(3) 0.65469(12) 0.0538(6) Uani 1 1 d . U . . .
C1 C 0.55835(18) 0.1095(3) 0.60542(14) 0.0527(7) Uani 1 1 d . U . . .
H1 H 0.580368 0.104602 0.580125 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4165(3) 0.1265(7) 0.5126(2) 0.1068(15) Uani 1 1 d D U . . .
H21 H 0.435905 0.064623 0.501177 0.128 Uiso 1 1 calc R U . . .
C27 C 0.6351(2) 0.0035(3) 0.67717(16) 0.0618(9) Uani 1 1 d . U . . .
H27 H 0.664820 0.000036 0.658158 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4865(2) 0.1506(3) 0.64302(15) 0.0593(7) Uani 1 1 d . U . . .
H29 H 0.448886 0.179505 0.648261 0.071 Uiso 1 1 calc R U . . .
C32 C 0.53273(19) 0.0928(3) 0.67841(15) 0.0582(7) Uani 1 1 d . U . . .
H32 H 0.534477 0.073367 0.713776 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4625(2) 0.2164(5) 0.54746(18) 0.0746(10) Uani 1 1 d . U . . .
H37A H 0.490017 0.247696 0.527994 0.090 Uiso 1 1 calc R U . . .
H37B H 0.437496 0.278538 0.555749 0.090 Uiso 1 1 calc R U . . .
C39 C 0.6495(2) -0.0506(4) 0.72373(18) 0.0757(12) Uani 1 1 d . U . . .
H39A H 0.620601 -0.048381 0.743515 0.091 Uiso 1 1 calc R U . . .
H39B H 0.688638 -0.091424 0.737239 0.091 Uiso 1 1 calc R U . . .
C47 C 0.3550(3) 0.1271(10) 0.4977(4) 0.189(3) Uani 1 1 d D U . . .
H47A H 0.333333 0.187086 0.508111 0.226 Uiso 1 1 calc R U . . .
H47B H 0.331055 0.067510 0.476223 0.226 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
Sb1 Cl2 2.7401(9) . ?
Sb1 Cl4 2.6198(8) . ?
Sb1 Cl6 2.5733(8) . ?
Sb1 Cl8 2.6876(8) . ?
Sb1 Cl10 2.8855(8) . ?
Sb1 Cl12 2.5114(8) . ?
Sb2 Cl1 2.6824(8) . ?
Sb2 Cl3 2.6548(8) . ?
Sb2 Cl5 2.6799(8) . ?
Sb2 Cl7 2.5671(8) . ?
Sb2 Cl9 2.7453(9) . ?
Sb2 Cl11 2.6125(8) . ?
N1 C14 1.385(4) . ?
N1 C22 1.439(4) . ?
N1 C34 1.325(4) . ?
N7 C26 1.373(5) . ?
N7 C34 1.332(4) . ?
N7 C46 1.465(5) . ?
C14 H14 0.9500 . ?
C14 C26 1.340(5) . ?
C22 H22 0.9500 . ?
C22 C40 1.298(5) . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C23 C45 1.2772(10) . ?
C26 H26 0.9500 . ?
C34 H34 0.9500 . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.428(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N2 C9 1.386(5) . ?
N2 C17 1.424(6) . ?
N2 C38 1.320(5) . ?
N11 C25 1.483(6) . ?
N11 C33 1.381(6) . ?
N11 C38 1.320(5) . ?
C9 H9 0.9500 . ?
C9 C33 1.321(7) . ?
C17 H17 0.9500 . ?
C17 C43 1.291(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C35 1.507(6) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C41 1.283(7) . ?
C38 H38 0.9500 . ?
C41 H41A 0.9500 . ?
C41 H41B 0.9500 . ?
C43 H43A 0.9500 . ?
C43 H43B 0.9500 . ?
N3 C8 1.312(4) . ?
N3 C10 1.377(4) . ?
N3 C31 1.476(4) . ?
N4 C6 1.385(4) . ?
N4 C8 1.343(4) . ?
N4 C16 1.424(4) . ?
C6 H6 0.9500 . ?
C6 C10 1.345(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C11 C19 1.2778(10) . ?
C16 H16 0.9500 . ?
C16 C44 1.297(5) . ?
C19 H19 0.9500 . ?
C19 C31 1.447(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C44 H44A 0.9500 . ?
C44 H44B 0.9500 . ?
N5 C28 1.381(4) . ?
N5 C30 1.322(4) . ?
N5 C42 1.471(4) . ?
N6 C12 1.390(4) . ?
N6 C30 1.338(4) . ?
N6 C48 1.419(5) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C48 1.311(6) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C15 1.310(7) . ?
C12 H12 0.9500 . ?
C12 C28 1.345(5) . ?
C15 H15 0.9500 . ?
C15 C42 1.475(6) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C48 H48 0.9500 . ?
N8 C18 1.385(4) . ?
N8 C20 1.337(4) . ?
N8 C24 1.428(4) . ?
N10 C4 1.384(4) . ?
N10 C13 1.465(4) . ?
N10 C20 1.321(4) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C36 1.299(6) . ?
C4 H4 0.9500 . ?
C4 C18 1.339(5) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C7 C24 1.307(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C36 1.493(6) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
N9 C1 1.329(5) . ?
N9 C29 1.368(5) . ?
N9 C37 1.473(5) . ?
N12 C1 1.332(5) . ?
N12 C27 1.402(5) . ?
N12 C32 1.390(5) . ?
C1 H1 0.9500 . ?
C21 H21 0.9500 . ?
C21 C37 1.547(8) . ?
C21 C47 1.2789(10) . ?
C27 H27 0.9500 . ?
C27 C39 1.328(6) . ?
C29 H29 0.9500 . ?
C29 C32 1.321(6) . ?
C32 H32 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 H39A 0.9500 . ?
C39 H39B 0.9500 . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?

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
Cl2 Sb1 Cl10 98.94(2) . . ?
Cl4 Sb1 Cl2 88.74(3) . . ?
Cl4 Sb1 Cl8 177.08(2) . . ?
Cl4 Sb1 Cl10 92.74(3) . . ?
Cl6 Sb1 Cl2 171.18(3) . . ?
Cl6 Sb1 Cl4 88.75(3) . . ?
Cl6 Sb1 Cl8 88.41(3) . . ?
Cl6 Sb1 Cl10 89.62(2) . . ?
Cl8 Sb1 Cl2 94.17(3) . . ?
Cl8 Sb1 Cl10 86.58(3) . . ?
Cl12 Sb1 Cl2 85.82(3) . . ?
Cl12 Sb1 Cl4 89.37(3) . . ?
Cl12 Sb1 Cl6 85.70(3) . . ?
Cl12 Sb1 Cl8 91.08(3) . . ?
Cl12 Sb1 Cl10 174.82(2) . . ?
Cl1 Sb2 Cl9 88.72(2) . . ?
Cl3 Sb2 Cl1 90.63(3) . . ?
Cl3 Sb2 Cl5 88.98(3) . . ?
Cl3 Sb2 Cl9 92.94(3) . . ?
Cl5 Sb2 Cl1 179.38(2) . . ?
Cl5 Sb2 Cl9 90.81(3) . . ?
Cl7 Sb2 Cl1 89.83(2) . . ?
Cl7 Sb2 Cl3 85.42(3) . . ?
Cl7 Sb2 Cl5 90.62(3) . . ?
Cl7 Sb2 Cl9 177.80(3) . . ?
Cl7 Sb2 Cl11 88.73(3) . . ?
Cl11 Sb2 Cl1 88.82(3) . . ?
Cl11 Sb2 Cl3 174.13(3) . . ?
Cl11 Sb2 Cl5 91.62(3) . . ?
Cl11 Sb2 Cl9 92.90(3) . . ?
C14 N1 C22 126.5(3) . . ?
C34 N1 C14 109.5(3) . . ?
C34 N1 C22 124.0(3) . . ?
C26 N7 C46 124.6(3) . . ?
C34 N7 C26 109.1(3) . . ?
C34 N7 C46 126.3(3) . . ?
N1 C14 H14 126.8 . . ?
C26 C14 N1 106.4(3) . . ?
C26 C14 H14 126.8 . . ?
N1 C22 H22 118.2 . . ?
C40 C22 N1 123.5(3) . . ?
C40 C22 H22 118.2 . . ?
H23A C23 H23B 120.0 . . ?
C45 C23 H23A 120.0 . . ?
C45 C23 H23B 120.0 . . ?
N7 C26 H26 126.2 . . ?
C14 C26 N7 107.5(3) . . ?
C14 C26 H26 126.2 . . ?
N1 C34 N7 107.6(3) . . ?
N1 C34 H34 126.2 . . ?
N7 C34 H34 126.2 . . ?
C22 C40 H40A 120.0 . . ?
C22 C40 H40B 120.0 . . ?
H40A C40 H40B 120.0 . . ?
C23 C45 H45 109.4 . . ?
C23 C45 C46 141.3(9) . . ?
C46 C45 H45 109.4 . . ?
N7 C46 H46A 109.4 . . ?
N7 C46 H46B 109.4 . . ?
C45 C46 N7 111.3(4) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C9 N2 C17 127.1(4) . . ?
C38 N2 C9 109.0(4) . . ?
C38 N2 C17 123.7(3) . . ?
C33 N11 C25 126.2(4) . . ?
C38 N11 C25 125.7(4) . . ?
C38 N11 C33 107.5(4) . . ?
N2 C9 H9 127.0 . . ?
C33 C9 N2 105.9(4) . . ?
C33 C9 H9 127.0 . . ?
N2 C17 H17 118.5 . . ?
C43 C17 N2 123.1(5) . . ?
C43 C17 H17 118.5 . . ?
N11 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
N11 C25 C35 110.7(3) . . ?
H25A C25 H25B 108.1 . . ?
C35 C25 H25A 109.5 . . ?
C35 C25 H25B 109.5 . . ?
N11 C33 H33 125.6 . . ?
C9 C33 N11 108.8(4) . . ?
C9 C33 H33 125.6 . . ?
C25 C35 H35 117.6 . . ?
C41 C35 C25 124.8(4) . . ?
C41 C35 H35 117.6 . . ?
N2 C38 N11 108.8(3) . . ?
N2 C38 H38 125.6 . . ?
N11 C38 H38 125.6 . . ?
C35 C41 H41A 120.0 . . ?
C35 C41 H41B 120.0 . . ?
H41A C41 H41B 120.0 . . ?
C17 C43 H43A 120.0 . . ?
C17 C43 H43B 120.0 . . ?
H43A C43 H43B 120.0 . . ?
C8 N3 C10 109.0(3) . . ?
C8 N3 C31 124.7(3) . . ?
C10 N3 C31 126.1(3) . . ?
C6 N4 C16 128.4(3) . . ?
C8 N4 C6 107.9(3) . . ?
C8 N4 C16 123.7(3) . . ?
N4 C6 H6 126.5 . . ?
C10 C6 N4 106.9(3) . . ?
C10 C6 H6 126.5 . . ?
N3 C8 N4 108.9(3) . . ?
N3 C8 H8 125.6 . . ?
N4 C8 H8 125.6 . . ?
N3 C10 H10 126.3 . . ?
C6 C10 N3 107.3(3) . . ?
C6 C10 H10 126.3 . . ?
H11A C11 H11B 120.0 . . ?
C19 C11 H11A 120.0 . . ?
C19 C11 H11B 120.0 . . ?
N4 C16 H16 117.8 . . ?
C44 C16 N4 124.4(3) . . ?
C44 C16 H16 117.8 . . ?
C11 C19 H19 117.1 . . ?
C11 C19 C31 125.7(6) . . ?
C31 C19 H19 117.1 . . ?
N3 C31 H31A 109.7 . . ?
N3 C31 H31B 109.7 . . ?
C19 C31 N3 109.8(3) . . ?
C19 C31 H31A 109.7 . . ?
C19 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C16 C44 H44A 120.0 . . ?
C16 C44 H44B 120.0 . . ?
H44A C44 H44B 120.0 . . ?
C28 N5 C42 126.2(3) . . ?
C30 N5 C28 108.7(3) . . ?
C30 N5 C42 125.1(3) . . ?
C12 N6 C48 127.6(3) . . ?
C30 N6 C12 108.4(3) . . ?
C30 N6 C48 123.9(3) . . ?
H3A C3 H3B 120.0 . . ?
C48 C3 H3A 120.0 . . ?
C48 C3 H3B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
C15 C5 H5A 120.0 . . ?
C15 C5 H5B 120.0 . . ?
N6 C12 H12 126.7 . . ?
C28 C12 N6 106.6(3) . . ?
C28 C12 H12 126.7 . . ?
C5 C15 H15 118.4 . . ?
C5 C15 C42 123.3(4) . . ?
C42 C15 H15 118.4 . . ?
N5 C28 H28 126.2 . . ?
C12 C28 N5 107.7(3) . . ?
C12 C28 H28 126.2 . . ?
N5 C30 N6 108.6(3) . . ?
N5 C30 H30 125.7 . . ?
N6 C30 H30 125.7 . . ?
N5 C42 C15 112.1(3) . . ?
N5 C42 H42A 109.2 . . ?
N5 C42 H42B 109.2 . . ?
C15 C42 H42A 109.2 . . ?
C15 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N6 C48 H48 118.4 . . ?
C3 C48 N6 123.2(3) . . ?
C3 C48 H48 118.4 . . ?
C18 N8 C24 127.5(3) . . ?
C20 N8 C18 108.2(3) . . ?
C20 N8 C24 124.2(3) . . ?
C4 N10 C13 125.9(3) . . ?
C20 N10 C4 108.3(3) . . ?
C20 N10 C13 125.8(3) . . ?
H2A C2 H2B 120.0 . . ?
C36 C2 H2A 120.0 . . ?
C36 C2 H2B 120.0 . . ?
N10 C4 H4 126.1 . . ?
C18 C4 N10 107.8(3) . . ?
C18 C4 H4 126.1 . . ?
H7A C7 H7B 120.0 . . ?
C24 C7 H7A 120.0 . . ?
C24 C7 H7B 120.0 . . ?
N10 C13 H13A 109.1 . . ?
N10 C13 H13B 109.1 . . ?
N10 C13 C36 112.6(3) . . ?
H13A C13 H13B 107.8 . . ?
C36 C13 H13A 109.1 . . ?
C36 C13 H13B 109.1 . . ?
N8 C18 H18 126.6 . . ?
C4 C18 N8 106.8(3) . . ?
C4 C18 H18 126.6 . . ?
N8 C20 H20 125.6 . . ?
N10 C20 N8 108.9(3) . . ?
N10 C20 H20 125.6 . . ?
N8 C24 H24 118.2 . . ?
C7 C24 N8 123.5(3) . . ?
C7 C24 H24 118.2 . . ?
C2 C36 C13 126.3(4) . . ?
C2 C36 H36 116.8 . . ?
C13 C36 H36 116.8 . . ?
C1 N9 C29 108.5(3) . . ?
C1 N9 C37 126.4(3) . . ?
C29 N9 C37 125.1(4) . . ?
C1 N12 C27 125.2(3) . . ?
C1 N12 C32 107.1(3) . . ?
C32 N12 C27 127.7(3) . . ?
N9 C1 N12 108.8(3) . . ?
N9 C1 H1 125.6 . . ?
N12 C1 H1 125.6 . . ?
C37 C21 H21 116.7 . . ?
C47 C21 H21 116.7 . . ?
C47 C21 C37 126.5(8) . . ?
N12 C27 H27 118.4 . . ?
C39 C27 N12 123.3(4) . . ?
C39 C27 H27 118.4 . . ?
N9 C29 H29 126.2 . . ?
C32 C29 N9 107.7(4) . . ?
C32 C29 H29 126.2 . . ?
N12 C32 H32 126.1 . . ?
C29 C32 N12 107.9(3) . . ?
C29 C32 H32 126.1 . . ?
N9 C37 C21 107.5(4) . . ?
N9 C37 H37A 110.2 . . ?
N9 C37 H37B 110.2 . . ?
C21 C37 H37A 110.2 . . ?
C21 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C27 C39 H39A 120.0 . . ?
C27 C39 H39B 120.0 . . ?
H39A C39 H39B 120.0 . . ?
C21 C47 H47A 120.0 . . ?
C21 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?

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 C14 C26 N7 0.8(4) . . . . ?
C14 N1 C22 C40 -5.8(6) . . . . ?
C14 N1 C34 N7 0.3(4) . . . . ?
C22 N1 C14 C26 -177.8(3) . . . . ?
C22 N1 C34 N7 177.5(3) . . . . ?
C23 C45 C46 N7 -106.3(11) . . . . ?
C26 N7 C34 N1 0.2(4) . . . . ?
C26 N7 C46 C45 85.6(6) . . . . ?
C34 N1 C14 C26 -0.7(4) . . . . ?
C34 N1 C22 C40 177.5(4) . . . . ?
C34 N7 C26 C14 -0.6(4) . . . . ?
C34 N7 C46 C45 -92.2(6) . . . . ?
C46 N7 C26 C14 -178.7(4) . . . . ?
C46 N7 C34 N1 178.3(4) . . . . ?
N2 C9 C33 N11 -0.3(5) . . . . ?
N11 C25 C35 C41 125.6(5) . . . . ?
C9 N2 C17 C43 4.0(8) . . . . ?
C9 N2 C38 N11 -0.4(4) . . . . ?
C17 N2 C9 C33 -174.8(4) . . . . ?
C17 N2 C38 N11 175.0(4) . . . . ?
C25 N11 C33 C9 171.5(4) . . . . ?
C25 N11 C38 N2 -171.3(3) . . . . ?
C33 N11 C25 C35 -80.6(5) . . . . ?
C33 N11 C38 N2 0.2(4) . . . . ?
C38 N2 C9 C33 0.4(5) . . . . ?
C38 N2 C17 C43 -170.5(5) . . . . ?
C38 N11 C25 C35 89.4(5) . . . . ?
C38 N11 C33 C9 0.0(5) . . . . ?
N4 C6 C10 N3 -0.3(4) . . . . ?
C6 N4 C8 N3 0.1(4) . . . . ?
C6 N4 C16 C44 -0.2(6) . . . . ?
C8 N3 C10 C6 0.4(4) . . . . ?
C8 N3 C31 C19 98.5(4) . . . . ?
C8 N4 C6 C10 0.2(4) . . . . ?
C8 N4 C16 C44 178.1(4) . . . . ?
C10 N3 C8 N4 -0.3(4) . . . . ?
C10 N3 C31 C19 -76.1(5) . . . . ?
C11 C19 C31 N3 125.7(6) . . . . ?
C16 N4 C6 C10 178.6(3) . . . . ?
C16 N4 C8 N3 -178.5(3) . . . . ?
C31 N3 C8 N4 -175.7(3) . . . . ?
C31 N3 C10 C6 175.8(3) . . . . ?
N6 C12 C28 N5 0.4(4) . . . . ?
C5 C15 C42 N5 127.2(4) . . . . ?
C12 N6 C30 N5 0.1(4) . . . . ?
C12 N6 C48 C3 -12.0(6) . . . . ?
C28 N5 C30 N6 0.1(4) . . . . ?
C28 N5 C42 C15 -42.0(5) . . . . ?
C30 N5 C28 C12 -0.3(4) . . . . ?
C30 N5 C42 C15 138.7(4) . . . . ?
C30 N6 C12 C28 -0.3(4) . . . . ?
C30 N6 C48 C3 167.9(4) . . . . ?
C42 N5 C28 C12 -179.6(3) . . . . ?
C42 N5 C30 N6 179.4(3) . . . . ?
C48 N6 C12 C28 179.6(3) . . . . ?
C48 N6 C30 N5 -179.8(3) . . . . ?
N10 C4 C18 N8 0.5(4) . . . . ?
N10 C13 C36 C2 3.0(6) . . . . ?
C4 N10 C13 C36 88.3(4) . . . . ?
C4 N10 C20 N8 0.3(4) . . . . ?
C13 N10 C4 C18 -178.7(3) . . . . ?
C13 N10 C20 N8 178.5(3) . . . . ?
C18 N8 C20 N10 0.0(4) . . . . ?
C18 N8 C24 C7 -10.5(6) . . . . ?
C20 N8 C18 C4 -0.3(4) . . . . ?
C20 N8 C24 C7 167.8(4) . . . . ?
C20 N10 C4 C18 -0.5(4) . . . . ?
C20 N10 C13 C36 -89.6(4) . . . . ?
C24 N8 C18 C4 178.2(3) . . . . ?
C24 N8 C20 N10 -178.6(3) . . . . ?
N9 C29 C32 N12 -0.6(4) . . . . ?
C1 N9 C29 C32 0.2(4) . . . . ?
C1 N9 C37 C21 88.7(5) . . . . ?
C1 N12 C27 C39 -171.4(4) . . . . ?
C1 N12 C32 C29 0.8(4) . . . . ?
C27 N12 C1 N9 179.3(3) . . . . ?
C27 N12 C32 C29 -179.1(4) . . . . ?
C29 N9 C1 N12 0.3(4) . . . . ?
C29 N9 C37 C21 -88.1(5) . . . . ?
C32 N12 C1 N9 -0.7(4) . . . . ?
C32 N12 C27 C39 8.5(6) . . . . ?
C37 N9 C1 N12 -177.0(4) . . . . ?
C37 N9 C29 C32 177.5(4) . . . . ?
C47 C21 C37 N9 117.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_220711c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282838'
loop_
_audit_author_name
_audit_author_address
'Zhaohui Huang'
;Dezhou University
China
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Br6 Sb), 8(C8 H11 N2)'
_chemical_formula_sum            'C64 H88 Br18 N16 Sb3'
_chemical_formula_weight         2885.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1511(14)
_cell_length_b                   12.3581(18)
_cell_length_c                   21.957(3)
_cell_angle_alpha                103.614(5)
_cell_angle_beta                 100.027(5)
_cell_angle_gamma                98.090(5)
_cell_volume                     2588.3(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.623
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3549
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.4713.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1367
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22883
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.296
_diffrn_reflns_theta_min         3.783
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8645
_reflns_number_total             9237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1628P)²+8.5738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-C15
 1.31 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N7 \\sim N8 \\sim C2 \\sim C13 \\sim C15 \\sim C21 \\sim C27 \\sim C28 \\sim
C31 \\sim C32: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C1(H1A,H1B), C3(H3A,H3B), C13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C12(H12), C17(H17), C19(H19), C5(H5), C6(H6), C10(H10),
 C20(H20), C24(H24), C7(H7), C11(H11), C14(H14), C18(H18), C26(H26), C2(H2),
 C15(H15), C21(H21), C28(H28), C32(H32)
4.c X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C9(H9A,H9B), C30(H30A,H30B), C23(H23A,H23B),
 C29(H29A,H29B), C27(H27A,H27B), C31(H31A,H31B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.000000 0.500000 0.500000 0.02128(18) Uani 1 2 d S . P . .
Br1 Br 0.13820(8) 0.31878(6) 0.50343(4) 0.0306(2) Uani 1 1 d . . . . .
Br4 Br 0.13295(8) 0.62060(7) 0.62663(4) 0.0329(2) Uani 1 1 d . . . . .
Br8 Br 0.20792(8) 0.60980(6) 0.45579(4) 0.0334(2) Uani 1 1 d . . . . .
Sb2 Sb 0.43139(4) 0.86819(4) 0.17972(2) 0.02609(17) Uani 1 1 d . . . . .
Br2 Br 0.55516(10) 0.84903(10) 0.07460(4) 0.0471(3) Uani 1 1 d . . . . .
Br3 Br 0.52812(9) 0.68370(8) 0.21063(4) 0.0409(2) Uani 1 1 d . . . . .
Br5 Br 0.65659(8) 1.03137(8) 0.24881(4) 0.0364(2) Uani 1 1 d . . . . .
Br6 Br 0.32111(8) 0.89689(7) 0.29026(4) 0.0348(2) Uani 1 1 d . . . . .
Br7 Br 0.20610(9) 0.70017(8) 0.10027(4) 0.0395(2) Uani 1 1 d . . . . .
Br9 Br 0.28604(9) 1.02730(8) 0.13911(4) 0.0383(2) Uani 1 1 d . . . . .
N1 N 0.4505(7) 0.3859(5) 0.3695(3) 0.0299(13) Uani 1 1 d . . . . .
N4 N 0.2635(7) 0.2612(5) 0.3304(3) 0.0294(13) Uani 1 1 d . . . . .
C4 C 0.4783(8) 0.3008(7) 0.3223(4) 0.0354(17) Uani 1 1 d . . . . .
H4 H 0.563037 0.297780 0.309877 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3620(9) 0.2231(7) 0.2976(4) 0.0370(18) Uani 1 1 d . . . . .
H8 H 0.349299 0.155371 0.264210 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3213(8) 0.3611(6) 0.3726(4) 0.0303(15) Uani 1 1 d . . . . .
H12 H 0.276595 0.406775 0.400297 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5456(8) 0.4947(7) 0.4053(4) 0.0371(18) Uani 1 1 d . . . . .
H16A H 0.514030 0.530352 0.444111 0.045 Uiso 1 1 calc R U . . .
H16B H 0.638058 0.480013 0.419019 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5492(9) 0.5714(7) 0.3629(4) 0.0364(17) Uani 1 1 d . . . . .
H17 H 0.585892 0.549553 0.325860 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1262(8) 0.2108(7) 0.3202(4) 0.0364(17) Uani 1 1 d . . . . .
H19 H 0.068794 0.252052 0.342371 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5051(9) 0.6682(7) 0.3729(4) 0.0401(19) Uani 1 1 d . . . . .
H22A H 0.467810 0.692625 0.409479 0.048 Uiso 1 1 calc R U . . .
H22B H 0.510542 0.713347 0.343604 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0719(9) 0.1092(8) 0.2813(5) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.126838 0.065972 0.258494 0.054 Uiso 1 1 calc R U . . .
H25B H -0.022008 0.079280 0.276272 0.054 Uiso 1 1 calc R U . . .
N2 N 0.8972(7) -0.0084(5) 0.4147(3) 0.0296(13) Uani 1 1 d . . . . .
N6 N 0.7129(6) 0.0604(5) 0.4132(3) 0.0242(12) Uani 1 1 d . . . . .
C1 C 0.6168(8) 0.1381(6) 0.4090(4) 0.0324(16) Uani 1 1 d . . . . .
H1A H 0.554579 0.112740 0.366185 0.039 Uiso 1 1 calc R U . . .
H1B H 0.667979 0.215023 0.413737 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6773(8) -0.0517(6) 0.4062(4) 0.0318(16) Uani 1 1 d . . . . .
H5 H 0.587491 -0.092188 0.400971 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5337(8) 0.1431(6) 0.4603(4) 0.0305(16) Uani 1 1 d . . . . .
H6 H 0.581409 0.158952 0.503565 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0898(9) -0.1015(8) 0.4208(5) 0.0418(19) Uani 1 1 d . . . . .
H9A H 1.032677 -0.170092 0.419685 0.050 Uiso 1 1 calc R U . . .
H9B H 1.184719 -0.098528 0.423481 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8448(8) 0.0868(6) 0.4170(4) 0.0297(15) Uani 1 1 d . . . . .
H10 H 0.894528 0.160034 0.420742 0.036 Uiso 1 1 calc R U . . .
C20 C 1.0375(8) -0.0107(8) 0.4187(5) 0.0390(19) Uani 1 1 d . . . . .
H20 H 1.096820 0.056885 0.419857 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7935(9) -0.0973(7) 0.4081(4) 0.0344(17) Uani 1 1 d . . . . .
H24 H 0.800434 -0.174039 0.405430 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4022(10) 0.1273(8) 0.4490(5) 0.043(2) Uani 1 1 d . . . . .
H30A H 0.351368 0.111288 0.406214 0.051 Uiso 1 1 calc R U . . .
H30B H 0.356430 0.131652 0.483455 0.051 Uiso 1 1 calc R U . . .
N3 N -0.0721(7) 0.7256(6) 0.2355(3) 0.0326(14) Uani 1 1 d . . . . .
N5 N 0.0648(7) 0.6214(6) 0.2687(3) 0.0347(15) Uani 1 1 d . . . . .
C3 C 0.1855(10) 0.5671(9) 0.2761(5) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.218710 0.572163 0.321988 0.057 Uiso 1 1 calc R U . . .
H3B H 0.259280 0.607838 0.261132 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1515(12) 0.4460(9) 0.2386(6) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.075286 0.398392 0.244373 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1283(9) 0.6773(8) 0.2790(5) 0.043(2) Uani 1 1 d . . . . .
H11 H -0.211076 0.688120 0.291894 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0451(9) 0.6898(7) 0.2311(4) 0.0375(18) Uani 1 1 d . . . . .
H14 H 0.104855 0.710308 0.205109 0.045 Uiso 1 1 calc R U . . .
C18 C -0.0443(9) 0.6134(9) 0.2988(5) 0.048(2) Uani 1 1 d . . . . .
H18 H -0.056693 0.569728 0.328339 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0680(10) 0.8526(8) 0.1670(5) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.017231 0.836792 0.158965 0.057 Uiso 1 1 calc R U . . .
H23B H -0.110221 0.903833 0.147770 0.057 Uiso 1 1 calc R U . . .
C26 C -0.1270(9) 0.8039(8) 0.2043(5) 0.043(2) Uani 1 1 d . . . . .
H26 H -0.212153 0.821621 0.211283 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2206(18) 0.4037(13) 0.1990(9) 0.099(5) Uani 1 1 d . . . . .
H29A H 0.297223 0.449956 0.192574 0.119 Uiso 1 1 calc R U . . .
H29B H 0.195629 0.325913 0.175985 0.119 Uiso 1 1 calc R U . . .
N7 N 0.7332(8) 1.1500(7) 0.0862(4) 0.0414(12) Uani 1 1 d . U . . .
N8 N 0.9140(7) 1.1485(6) 0.0458(3) 0.0351(11) Uani 1 1 d . U . . .
C2 C 0.7825(9) 1.1594(8) 0.0349(4) 0.0379(13) Uani 1 1 d . U . . .
H2 H 0.733192 1.171741 -0.002988 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5958(10) 1.1605(10) 0.0960(5) 0.0539(17) Uani 1 1 d . U . . .
H13A H 0.534217 1.149968 0.053918 0.065 Uiso 1 1 calc R U . . .
H13B H 0.561473 1.099700 0.114813 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5925(14) 1.2695(12) 0.1378(7) 0.078(2) Uani 1 1 d D U . . .
H15 H 0.669019 1.285704 0.172484 0.093 Uiso 1 1 calc R U . . .
C21 C 0.9482(9) 1.1307(8) 0.1047(4) 0.0378(13) Uani 1 1 d . U . . .
H21 H 1.034891 1.120113 0.124239 0.045 Uiso 1 1 calc R U . . .
C27 C 1.1264(10) 1.1525(9) 0.0120(5) 0.0472(19) Uani 1 1 d . U . . .
H27A H 1.169396 1.144984 0.052390 0.057 Uiso 1 1 calc R U . . .
H27B H 1.177875 1.157665 -0.019832 0.057 Uiso 1 1 calc R U . . .
C28 C 0.8370(9) 1.1310(8) 0.1305(4) 0.0407(14) Uani 1 1 d . U . . .
H28 H 0.830697 1.120140 0.171445 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5307(19) 1.3533(14) 0.1480(10) 0.118(4) Uani 1 1 d D U . . .
H31A H 0.450445 1.353684 0.118478 0.142 Uiso 1 1 calc R U . . .
H31B H 0.565078 1.415119 0.185128 0.142 Uiso 1 1 calc R U . . .
C32 C 0.9995(9) 1.1557(8) 0.0003(4) 0.0410(15) Uani 1 1 d . U . . .
H32 H 0.959189 1.163284 -0.040497 0.049 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
Sb1 Br1 2.8136(8) . ?
Sb1 Br1 2.8136(8) 2_566 ?
Sb1 Br4 2.8196(9) 2_566 ?
Sb1 Br4 2.8195(9) . ?
Sb1 Br8 2.7867(8) . ?
Sb1 Br8 2.7867(8) 2_566 ?
Sb2 Br2 2.7926(10) . ?
Sb2 Br3 2.7837(10) . ?
Sb2 Br5 2.7656(10) . ?
Sb2 Br6 2.8148(9) . ?
Sb2 Br7 2.8555(10) . ?
Sb2 Br9 2.8324(10) . ?
N1 C4 1.389(10) . ?
N1 C12 1.322(10) . ?
N1 C16 1.494(10) . ?
N4 C8 1.401(11) . ?
N4 C12 1.340(10) . ?
N4 C19 1.401(11) . ?
C4 H4 0.9500 . ?
C4 C8 1.350(12) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.479(11) . ?
C17 H17 0.9500 . ?
C17 C22 1.319(12) . ?
C19 H19 0.9500 . ?
C19 C25 1.321(12) . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
N2 C10 1.352(10) . ?
N2 C20 1.417(10) . ?
N2 C24 1.372(10) . ?
N6 C1 1.469(9) . ?
N6 C5 1.346(10) . ?
N6 C10 1.316(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C6 1.514(11) . ?
C5 H5 0.9500 . ?
C5 C24 1.375(11) . ?
C6 H6 0.9500 . ?
C6 C30 1.292(13) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C9 C20 1.315(12) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C30 H30A 0.9500 . ?
C30 H30B 0.9500 . ?
N3 C11 1.397(11) . ?
N3 C14 1.338(11) . ?
N3 C26 1.432(10) . ?
N5 C3 1.480(11) . ?
N5 C14 1.325(10) . ?
N5 C18 1.388(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C7 1.487(14) . ?
C7 H7 0.9500 . ?
C7 C29 1.274(19) . ?
C11 H11 0.9500 . ?
C11 C18 1.327(13) . ?
C14 H14 0.9500 . ?
C18 H18 0.9500 . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C23 C26 1.300(13) . ?
C26 H26 0.9500 . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
N7 C2 1.331(11) . ?
N7 C13 1.467(12) . ?
N7 C28 1.392(11) . ?
N8 C2 1.346(11) . ?
N8 C21 1.357(10) . ?
N8 C32 1.441(10) . ?
C2 H2 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.448(16) . ?
C15 H15 0.9500 . ?
C15 C31 1.281(9) . ?
C21 H21 0.9500 . ?
C21 C28 1.349(12) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C27 C32 1.278(13) . ?
C28 H28 0.9500 . ?
C31 H31A 0.9500 . ?
C31 H31B 0.9500 . ?
C32 H32 0.9500 . ?

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
Br1 Sb1 Br1 180.0 . 2_566 ?
Br1 Sb1 Br4 87.39(2) 2_566 . ?
Br1 Sb1 Br4 87.39(2) . 2_566 ?
Br1 Sb1 Br4 92.61(2) 2_566 2_566 ?
Br1 Sb1 Br4 92.61(2) . . ?
Br4 Sb1 Br4 180.0 . 2_566 ?
Br8 Sb1 Br1 90.59(3) 2_566 2_566 ?
Br8 Sb1 Br1 89.41(3) 2_566 . ?
Br8 Sb1 Br1 89.41(3) . 2_566 ?
Br8 Sb1 Br1 90.58(3) . . ?
Br8 Sb1 Br4 90.95(3) 2_566 . ?
Br8 Sb1 Br4 89.05(3) 2_566 2_566 ?
Br8 Sb1 Br4 89.05(3) . . ?
Br8 Sb1 Br4 90.95(3) . 2_566 ?
Br8 Sb1 Br8 180.0 . 2_566 ?
Br2 Sb2 Br6 176.49(3) . . ?
Br2 Sb2 Br7 88.75(3) . . ?
Br2 Sb2 Br9 90.27(3) . . ?
Br3 Sb2 Br2 92.30(3) . . ?
Br3 Sb2 Br6 87.85(3) . . ?
Br3 Sb2 Br7 84.07(3) . . ?
Br3 Sb2 Br9 169.32(3) . . ?
Br5 Sb2 Br2 87.18(3) . . ?
Br5 Sb2 Br3 96.76(3) . . ?
Br5 Sb2 Br6 89.32(3) . . ?
Br5 Sb2 Br7 175.88(3) . . ?
Br5 Sb2 Br9 93.72(3) . . ?
Br6 Sb2 Br7 94.75(3) . . ?
Br6 Sb2 Br9 90.22(3) . . ?
Br9 Sb2 Br7 85.62(3) . . ?
C4 N1 C16 125.7(7) . . ?
C12 N1 C4 109.0(7) . . ?
C12 N1 C16 124.9(7) . . ?
C8 N4 C19 128.1(7) . . ?
C12 N4 C8 107.7(7) . . ?
C12 N4 C19 124.1(7) . . ?
N1 C4 H4 126.5 . . ?
C8 C4 N1 107.0(7) . . ?
C8 C4 H4 126.5 . . ?
N4 C8 H8 126.4 . . ?
C4 C8 N4 107.1(7) . . ?
C4 C8 H8 126.4 . . ?
N1 C12 N4 109.1(7) . . ?
N1 C12 H12 125.4 . . ?
N4 C12 H12 125.4 . . ?
N1 C16 H16A 109.9 . . ?
N1 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 N1 108.8(7) . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17 117.8 . . ?
C22 C17 C16 124.5(8) . . ?
C22 C17 H17 117.8 . . ?
N4 C19 H19 118.2 . . ?
C25 C19 N4 123.7(8) . . ?
C25 C19 H19 118.2 . . ?
C17 C22 H22A 120.0 . . ?
C17 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C19 C25 H25A 120.0 . . ?
C19 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C10 N2 C20 123.3(7) . . ?
C10 N2 C24 108.8(6) . . ?
C24 N2 C20 127.8(7) . . ?
C5 N6 C1 124.9(6) . . ?
C10 N6 C1 125.1(6) . . ?
C10 N6 C5 109.5(6) . . ?
N6 C1 H1A 109.3 . . ?
N6 C1 H1B 109.3 . . ?
N6 C1 C6 111.8(6) . . ?
H1A C1 H1B 107.9 . . ?
C6 C1 H1A 109.3 . . ?
C6 C1 H1B 109.3 . . ?
N6 C5 H5 125.9 . . ?
N6 C5 C24 108.1(7) . . ?
C24 C5 H5 125.9 . . ?
C1 C6 H6 117.8 . . ?
C30 C6 C1 124.3(8) . . ?
C30 C6 H6 117.8 . . ?
H9A C9 H9B 120.0 . . ?
C20 C9 H9A 120.0 . . ?
C20 C9 H9B 120.0 . . ?
N2 C10 H10 126.0 . . ?
N6 C10 N2 108.1(6) . . ?
N6 C10 H10 126.0 . . ?
N2 C20 H20 118.4 . . ?
C9 C20 N2 123.3(8) . . ?
C9 C20 H20 118.4 . . ?
N2 C24 C5 105.4(7) . . ?
N2 C24 H24 127.3 . . ?
C5 C24 H24 127.3 . . ?
C6 C30 H30A 120.0 . . ?
C6 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
C11 N3 C26 125.9(7) . . ?
C14 N3 C11 107.6(7) . . ?
C14 N3 C26 126.4(7) . . ?
C14 N5 C3 123.9(8) . . ?
C14 N5 C18 107.9(7) . . ?
C18 N5 C3 128.2(7) . . ?
N5 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
N5 C3 C7 110.9(8) . . ?
H3A C3 H3B 108.0 . . ?
C7 C3 H3A 109.4 . . ?
C7 C3 H3B 109.4 . . ?
C3 C7 H7 118.7 . . ?
C29 C7 C3 122.6(12) . . ?
C29 C7 H7 118.7 . . ?
N3 C11 H11 126.4 . . ?
C18 C11 N3 107.2(8) . . ?
C18 C11 H11 126.4 . . ?
N3 C14 H14 125.4 . . ?
N5 C14 N3 109.2(7) . . ?
N5 C14 H14 125.4 . . ?
N5 C18 H18 126.0 . . ?
C11 C18 N5 108.1(8) . . ?
C11 C18 H18 126.0 . . ?
H23A C23 H23B 120.0 . . ?
C26 C23 H23A 120.0 . . ?
C26 C23 H23B 120.0 . . ?
N3 C26 H26 117.8 . . ?
C23 C26 N3 124.4(9) . . ?
C23 C26 H26 117.8 . . ?
C7 C29 H29A 120.0 . . ?
C7 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C2 N7 C13 127.1(8) . . ?
C2 N7 C28 107.7(7) . . ?
C28 N7 C13 125.2(8) . . ?
C2 N8 C21 108.8(7) . . ?
C2 N8 C32 123.4(7) . . ?
C21 N8 C32 127.8(7) . . ?
N7 C2 N8 108.6(7) . . ?
N7 C2 H2 125.7 . . ?
N8 C2 H2 125.7 . . ?
N7 C13 H13A 109.1 . . ?
N7 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C13 N7 112.5(10) . . ?
C15 C13 H13A 109.1 . . ?
C15 C13 H13B 109.1 . . ?
C13 C15 H15 106.6 . . ?
C31 C15 C13 146.8(16) . . ?
C31 C15 H15 106.6 . . ?
N8 C21 H21 126.2 . . ?
C28 C21 N8 107.6(7) . . ?
C28 C21 H21 126.2 . . ?
H27A C27 H27B 120.0 . . ?
C32 C27 H27A 120.0 . . ?
C32 C27 H27B 120.0 . . ?
N7 C28 H28 126.4 . . ?
C21 C28 N7 107.3(7) . . ?
C21 C28 H28 126.4 . . ?
C15 C31 H31A 120.0 . . ?
C15 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
N8 C32 H32 118.2 . . ?
C27 C32 N8 123.6(8) . . ?
C27 C32 H32 118.2 . . ?

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 C4 C8 N4 -0.5(9) . . . . ?
N1 C16 C17 C22 114.8(9) . . . . ?
C4 N1 C12 N4 1.6(9) . . . . ?
C4 N1 C16 C17 75.9(9) . . . . ?
C8 N4 C12 N1 -1.9(9) . . . . ?
C8 N4 C19 C25 8.5(13) . . . . ?
C12 N1 C4 C8 -0.7(9) . . . . ?
C12 N1 C16 C17 -96.1(9) . . . . ?
C12 N4 C8 C4 1.4(9) . . . . ?
C12 N4 C19 C25 -175.7(8) . . . . ?
C16 N1 C4 C8 -173.7(7) . . . . ?
C16 N1 C12 N4 174.7(6) . . . . ?
C19 N4 C8 C4 177.8(7) . . . . ?
C19 N4 C12 N1 -178.5(7) . . . . ?
N6 C1 C6 C30 -127.3(9) . . . . ?
N6 C5 C24 N2 -1.6(9) . . . . ?
C1 N6 C5 C24 175.2(7) . . . . ?
C1 N6 C10 N2 -175.0(6) . . . . ?
C5 N6 C1 C6 61.6(10) . . . . ?
C5 N6 C10 N2 -2.0(9) . . . . ?
C10 N2 C20 C9 175.2(9) . . . . ?
C10 N2 C24 C5 0.3(9) . . . . ?
C10 N6 C1 C6 -126.5(8) . . . . ?
C10 N6 C5 C24 2.3(9) . . . . ?
C20 N2 C10 N6 -178.9(7) . . . . ?
C20 N2 C24 C5 -179.7(8) . . . . ?
C24 N2 C10 N6 1.0(9) . . . . ?
C24 N2 C20 C9 -4.7(14) . . . . ?
N3 C11 C18 N5 0.4(11) . . . . ?
N5 C3 C7 C29 127.9(15) . . . . ?
C3 N5 C14 N3 -179.4(7) . . . . ?
C3 N5 C18 C11 179.0(9) . . . . ?
C11 N3 C14 N5 0.6(10) . . . . ?
C11 N3 C26 C23 175.8(10) . . . . ?
C14 N3 C11 C18 -0.6(11) . . . . ?
C14 N3 C26 C23 -0.6(15) . . . . ?
C14 N5 C3 C7 -102.5(10) . . . . ?
C14 N5 C18 C11 -0.1(11) . . . . ?
C18 N5 C3 C7 78.6(12) . . . . ?
C18 N5 C14 N3 -0.3(10) . . . . ?
C26 N3 C11 C18 -177.5(9) . . . . ?
C26 N3 C14 N5 177.4(8) . . . . ?
N7 C13 C15 C31 137(3) . . . . ?
N8 C21 C28 N7 -0.4(11) . . . . ?
C2 N7 C13 C15 -102.1(13) . . . . ?
C2 N7 C28 C21 0.7(11) . . . . ?
C2 N8 C21 C28 -0.1(11) . . . . ?
C2 N8 C32 C27 175.4(10) . . . . ?
C13 N7 C2 N8 177.7(9) . . . . ?
C13 N7 C28 C21 -177.8(9) . . . . ?
C21 N8 C2 N7 0.6(11) . . . . ?
C21 N8 C32 C27 -4.3(16) . . . . ?
C28 N7 C2 N8 -0.8(11) . . . . ?
C28 N7 C13 C15 76.1(13) . . . . ?
C32 N8 C2 N7 -179.2(8) . . . . ?
C32 N8 C21 C28 179.6(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.362 0.500 0.000 307.3 77.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
