# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_b23072805a0770_0m
_database_code_depnum_ccdc_archive 'CCDC 2358246'
loop_
_audit_author_name
_audit_author_address
'Chunyan Jiang'
;Zhejiang University
China
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, 3(C11 H13 N2)'
_chemical_formula_sum            'C33 H39 Cl6 N6 Sb'
_chemical_formula_weight         854.15
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7360(6)
_cell_length_b                   26.6108(15)
_cell_length_c                   14.4804(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.792(4)
_cell_angle_gamma                90
_cell_volume                     3749.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      54.906
_cell_measurement_theta_min      2.889
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    6.774
_exptl_absorpt_correction_T_max  0.0911
_exptl_absorpt_correction_T_min  0.0185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.2031.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PRSIM
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28199
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.999
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                10228
_reflns_number_total             12777
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.422
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.369(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         12777
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.631(15)
 0.369(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C27-C26 = C5-C4 = C16-C15
 1.513 with sigma of 0.002
 C16-C15 \\sim C5-C4 \\sim C27-C26 \\sim C49-C48
 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C15(H15A,H15B), C26(H26A,H26B), C37(H37A,H37B), C48(H48A,H48B),
 C59(H59A,H59B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C10(H10), C9(H9), C8(H8), C7(H7), C6(H6), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C17(H17), C18(H18), C23(H23),
  C24(H24), C25(H25), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28),
 C34(H34), C35(H35), C36(H36), C43(H43), C42(H42), C41(H41), C40(H40), C39(H39),
  C45(H45), C46(H46), C47(H47), C54(H54), C53(H53), C52(H52), C51(H51),
 C50(H50), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65)
4.c Fitted hexagon refined as free rotating group:
 C5(C10,C9,C8,C7,C6), C19(C20,C21,C16,C17,C18), C27(C32,C31,C30,C29,C28),
 C38(C43,C42,C41,C40,C39), C49(C54,C53,C52,C51,C50), C60(C61,C62,C63,C64,C65)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C44(H44A,H44B,
 H44C), C55(H55A,H55B,H55C), C66(H66A,H66B,H66C)
;
_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 0.69972(8) 0.57190(3) 0.00430(6) 0.0462(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9074(4) 0.64633(15) -0.0067(3) 0.0615(10) Uani 1 1 d . . . . .
Cl2 Cl 0.8810(4) 0.49838(14) 0.0129(3) 0.0628(10) Uani 1 1 d . . . . .
Cl3 Cl 0.5065(4) 0.51008(14) 0.0077(3) 0.0581(9) Uani 1 1 d . . . . .
Cl4 Cl 0.5140(5) 0.64490(16) -0.0084(4) 0.0745(12) Uani 1 1 d . . . . .
Cl5 Cl 0.7024(4) 0.57386(17) 0.1858(3) 0.0661(9) Uani 1 1 d . . . . .
Cl6 Cl 0.6954(4) 0.56052(14) -0.1787(3) 0.0615(10) Uani 1 1 d . . . . .
Sb2 Sb 0.72990(9) 0.88723(3) 0.51844(7) 0.0471(2) Uani 1 1 d . . . . .
Cl7 Cl 0.9253(4) 0.81704(14) 0.4815(3) 0.0605(10) Uani 1 1 d . . . . .
Cl8 Cl 0.5298(4) 0.81237(15) 0.5219(4) 0.0677(11) Uani 1 1 d . . . . .
Cl9 Cl 0.5455(4) 0.95327(14) 0.5529(3) 0.0643(10) Uani 1 1 d . . . . .
Cl10 Cl 0.9027(4) 0.95906(14) 0.5100(3) 0.0598(10) Uani 1 1 d . . . . .
Cl11 Cl 0.6921(4) 0.89811(14) 0.3357(3) 0.0596(9) Uani 1 1 d . . . . .
Cl12 Cl 0.7886(4) 0.87612(14) 0.6967(3) 0.0638(10) Uani 1 1 d . . . . .
N1 N 0.8603(17) 0.7770(5) 0.2033(11) 0.071(4) Uani 1 1 d . . . . .
N2 N 0.7258(18) 0.7297(6) 0.2784(11) 0.070(4) Uani 1 1 d . . . . .
C1 C 0.792(2) 0.7724(7) 0.2812(14) 0.078(6) Uani 1 1 d . . . . .
H1 H 0.7918 0.7961 0.3303 0.093 Uiso 1 1 calc R U . . .
C2 C 0.834(2) 0.7366(7) 0.1505(15) 0.078(5) Uani 1 1 d . . . . .
H2 H 0.8681 0.7305 0.0909 0.093 Uiso 1 1 calc R U . . .
C3 C 0.750(2) 0.7063(8) 0.1965(15) 0.075(5) Uani 1 1 d . . . . .
H3 H 0.7137 0.6748 0.1762 0.090 Uiso 1 1 calc R U . . .
C4 C 0.958(3) 0.8188(8) 0.1852(14) 0.109(9) Uani 1 1 d D . . . .
H4A H 1.0503 0.8047 0.1749 0.130 Uiso 1 1 calc R U . . .
H4B H 0.9646 0.8410 0.2399 0.130 Uiso 1 1 calc R U . . .
C5 C 0.9116(12) 0.8492(4) 0.1016(7) 0.066(4) Uani 1 1 d DG . . . .
C10 C 0.9468(15) 0.8339(5) 0.0137(9) 0.097(7) Uani 1 1 d G . . . .
H10 H 1.0014 0.8047 0.0062 0.116 Uiso 1 1 calc R U . . .
C9 C 0.9020(18) 0.8612(6) -0.0633(7) 0.122(9) Uani 1 1 d G . . . .
H9 H 0.9261 0.8507 -0.1234 0.146 Uiso 1 1 calc R U . . .
C8 C 0.8221(16) 0.9040(5) -0.0524(8) 0.091(7) Uani 1 1 d G . . . .
H8 H 0.7915 0.9227 -0.1050 0.109 Uiso 1 1 calc R U . . .
C7 C 0.7869(13) 0.9194(4) 0.0355(10) 0.083(6) Uani 1 1 d G . . . .
H7 H 0.7323 0.9486 0.0430 0.099 Uiso 1 1 calc R U . . .
C6 C 0.8317(12) 0.8920(4) 0.1125(7) 0.074(4) Uani 1 1 d G . . . .
H6 H 0.8076 0.9025 0.1726 0.088 Uiso 1 1 calc R U . . .
C11 C 0.642(3) 0.7100(9) 0.3516(18) 0.101(7) Uani 1 1 d . . . . .
H11A H 0.6471 0.7329 0.4046 0.152 Uiso 1 1 calc R U . . .
H11B H 0.6771 0.6769 0.3705 0.152 Uiso 1 1 calc R U . . .
H11C H 0.5469 0.7069 0.3290 0.152 Uiso 1 1 calc R U . . .
N3 N 1.2117(14) 0.6059(5) 0.1789(10) 0.061(3) Uani 1 1 d . . . . .
N4 N 1.1235(15) 0.5374(5) 0.2301(9) 0.064(3) Uani 1 1 d . . . . .
C12 C 1.0990(16) 0.5795(6) 0.1847(11) 0.061(4) Uani 1 1 d . . . . .
H12 H 1.0117 0.5893 0.1596 0.073 Uiso 1 1 calc R U . . .
C13 C 1.3165(18) 0.5803(8) 0.2254(15) 0.083(6) Uani 1 1 d . . . . .
H13 H 1.4095 0.5905 0.2338 0.100 Uiso 1 1 calc R U . . .
C14 C 1.258(2) 0.5377(8) 0.2562(17) 0.084(6) Uani 1 1 d . . . . .
H14 H 1.3037 0.5120 0.2907 0.101 Uiso 1 1 calc R U . . .
C15 C 1.217(2) 0.6564(5) 0.1384(10) 0.075(5) Uani 1 1 d D . . . .
H15A H 1.1356 0.6612 0.0965 0.090 Uiso 1 1 calc R U . . .
H15B H 1.2999 0.6593 0.1011 0.090 Uiso 1 1 calc R U . . .
C19 C 1.2276(14) 0.7704(4) 0.3482(8) 0.082(6) Uani 1 1 d G . . . .
H19 H 1.2303 0.7955 0.3950 0.099 Uiso 1 1 calc R U . . .
C20 C 1.3270(12) 0.7698(4) 0.2813(10) 0.091(7) Uani 1 1 d G . . . .
H20 H 1.3977 0.7944 0.2825 0.109 Uiso 1 1 calc R U . . .
C21 C 1.3229(11) 0.7332(4) 0.2129(8) 0.085(6) Uani 1 1 d G . . . .
H21 H 1.3908 0.7328 0.1672 0.102 Uiso 1 1 calc R U . . .
C16 C 1.2194(12) 0.6972(4) 0.2112(7) 0.061(4) Uani 1 1 d DG . . . .
C17 C 1.1200(10) 0.6978(4) 0.2781(8) 0.066(4) Uani 1 1 d G . . . .
H17 H 1.0493 0.6732 0.2769 0.080 Uiso 1 1 calc R U . . .
C18 C 1.1241(12) 0.7344(4) 0.3465(7) 0.073(5) Uani 1 1 d G . . . .
H18 H 1.0561 0.7348 0.3922 0.088 Uiso 1 1 calc R U . . .
C22 C 1.026(2) 0.4989(7) 0.2525(14) 0.080(5) Uani 1 1 d . . . . .
H22A H 0.9403 0.5146 0.2722 0.121 Uiso 1 1 calc R U . . .
H22B H 1.0638 0.4778 0.3026 0.121 Uiso 1 1 calc R U . . .
H22C H 1.0063 0.4780 0.1978 0.121 Uiso 1 1 calc R U . . .
N5 N 0.2984(13) 0.5328(5) 0.7281(10) 0.054(3) Uani 1 1 d . . . . .
N6 N 0.2105(12) 0.5486(5) 0.8599(9) 0.052(3) Uani 1 1 d . . . . .
C23 C 0.3239(15) 0.5497(5) 0.8146(11) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.4108 0.5606 0.8387 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1608(16) 0.5208(6) 0.7180(13) 0.058(4) Uani 1 1 d . . . . .
H24 H 0.1144 0.5091 0.6635 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1051(17) 0.5291(6) 0.8009(13) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.0126 0.5230 0.8166 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3997(18) 0.5308(4) 0.6550(10) 0.060(4) Uani 1 1 d D . . . .
H26A H 0.3794 0.5015 0.6145 0.072 Uiso 1 1 calc R U . . .
H26B H 0.4925 0.5259 0.6835 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3986(10) 0.5782(3) 0.5972(7) 0.056(3) Uani 1 1 d DG . . . .
C32 C 0.3055(10) 0.5827(3) 0.5229(7) 0.067(4) Uani 1 1 d G . . . .
H32 H 0.2441 0.5560 0.5081 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3022(12) 0.6264(4) 0.4703(7) 0.079(5) Uani 1 1 d G . . . .
H31 H 0.2386 0.6295 0.4195 0.095 Uiso 1 1 calc R U . . .
C30 C 0.3921(13) 0.6656(3) 0.4919(8) 0.079(6) Uani 1 1 d G . . . .
H30 H 0.3899 0.6954 0.4560 0.095 Uiso 1 1 calc R U . . .
C29 C 0.4852(11) 0.6610(3) 0.5662(9) 0.082(5) Uani 1 1 d G . . . .
H29 H 0.5466 0.6878 0.5810 0.098 Uiso 1 1 calc R U . . .
C28 C 0.4884(10) 0.6173(4) 0.6188(7) 0.065(4) Uani 1 1 d G . . . .
H28 H 0.5521 0.6142 0.6696 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1937(17) 0.5626(6) 0.9551(11) 0.062(4) Uani 1 1 d . . . . .
H33A H 0.1843 0.5322 0.9926 0.093 Uiso 1 1 calc R U . . .
H33B H 0.1112 0.5833 0.9600 0.093 Uiso 1 1 calc R U . . .
H33C H 0.2743 0.5816 0.9772 0.093 Uiso 1 1 calc R U . . .
N7 N 0.7517(15) 0.3587(5) 0.3067(10) 0.065(4) Uani 1 1 d . . . . .
N8 N 0.6192(15) 0.4122(5) 0.2353(10) 0.066(3) Uani 1 1 d . . . . .
C34 C 0.6215(17) 0.3719(6) 0.2912(12) 0.060(4) Uani 1 1 d . . . . .
H34 H 0.5436 0.3556 0.3154 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8323(19) 0.3919(7) 0.2583(16) 0.083(6) Uani 1 1 d . . . . .
H35 H 0.9298 0.3915 0.2564 0.099 Uiso 1 1 calc R U . . .
C36 C 0.750(2) 0.4240(7) 0.2155(15) 0.079(6) Uani 1 1 d . . . . .
H36 H 0.7780 0.4509 0.1772 0.095 Uiso 1 1 calc R U . . .
C37 C 0.7944(18) 0.3118(6) 0.3524(12) 0.066(4) Uani 1 1 d . . . . .
H37A H 0.7292 0.3032 0.4011 0.079 Uiso 1 1 calc R U . . .
H37B H 0.8867 0.3161 0.3820 0.079 Uiso 1 1 calc R U . . .
C38 C 0.7979(12) 0.2700(4) 0.2825(7) 0.063(4) Uani 1 1 d G . . . .
C43 C 0.6926(11) 0.2347(5) 0.2783(8) 0.071(5) Uani 1 1 d G . . . .
H43 H 0.6204 0.2364 0.3208 0.085 Uiso 1 1 calc R U . . .
C42 C 0.6931(12) 0.1970(4) 0.2120(10) 0.100(8) Uani 1 1 d G . . . .
H42 H 0.6211 0.1728 0.2091 0.120 Uiso 1 1 calc R U . . .
C41 C 0.7989(15) 0.1945(4) 0.1498(8) 0.080(5) Uani 1 1 d G . . . .
H41 H 0.7992 0.1687 0.1045 0.097 Uiso 1 1 calc R U . . .
C40 C 0.9042(12) 0.2298(5) 0.1540(8) 0.081(5) Uani 1 1 d G . . . .
H40 H 0.9765 0.2281 0.1116 0.098 Uiso 1 1 calc R U . . .
C39 C 0.9037(10) 0.2675(4) 0.2203(9) 0.077(5) Uani 1 1 d G . . . .
H39 H 0.9757 0.2916 0.2232 0.093 Uiso 1 1 calc R U . . .
C44 C 0.495(2) 0.4373(9) 0.1984(17) 0.100(7) Uani 1 1 d . . . . .
H44A H 0.4139 0.4190 0.2178 0.151 Uiso 1 1 calc R U . . .
H44B H 0.4971 0.4378 0.1307 0.151 Uiso 1 1 calc R U . . .
H44C H 0.4926 0.4718 0.2218 0.151 Uiso 1 1 calc R U . . .
N9 N 0.6962(14) 0.4222(5) 0.7646(10) 0.057(3) Uani 1 1 d . . . . .
N10 N 0.7736(12) 0.4104(4) 0.6267(10) 0.056(3) Uani 1 1 d . . . . .
C45 C 0.6616(15) 0.4113(6) 0.6766(13) 0.058(4) Uani 1 1 d . . . . .
H45 H 0.5708 0.4051 0.6535 0.069 Uiso 1 1 calc R U . . .
C46 C 0.8337(18) 0.4294(6) 0.7696(11) 0.063(4) Uani 1 1 d . . . . .
H46 H 0.8861 0.4385 0.8235 0.075 Uiso 1 1 calc R U . . .
C47 C 0.8837(16) 0.4213(6) 0.6853(11) 0.056(4) Uani 1 1 d . . . . .
H47 H 0.9774 0.4229 0.6691 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5986(19) 0.4263(6) 0.8387(12) 0.070(4) Uani 1 1 d D . . . .
H48A H 0.5053 0.4312 0.8111 0.084 Uiso 1 1 calc R U . . .
H48B H 0.6216 0.4564 0.8763 0.084 Uiso 1 1 calc R U . . .
C49 C 0.5974(11) 0.3810(3) 0.9012(7) 0.062(4) Uani 1 1 d DG . . . .
C54 C 0.6935(11) 0.3754(4) 0.9735(8) 0.081(5) Uani 1 1 d G . . . .
H54 H 0.7628 0.4001 0.9835 0.098 Uiso 1 1 calc R U . . .
C53 C 0.6883(13) 0.3337(5) 1.0310(8) 0.083(5) Uani 1 1 d G . . . .
H53 H 0.7540 0.3299 1.0804 0.100 Uiso 1 1 calc R U . . .
C52 C 0.5869(14) 0.2976(4) 1.0163(8) 0.084(6) Uani 1 1 d G . . . .
H52 H 0.5833 0.2690 1.0556 0.101 Uiso 1 1 calc R U . . .
C51 C 0.4908(12) 0.3031(4) 0.9440(9) 0.078(5) Uani 1 1 d G . . . .
H51 H 0.4215 0.2784 0.9339 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4960(10) 0.3448(4) 0.8865(7) 0.063(4) Uani 1 1 d G . . . .
H50 H 0.4303 0.3486 0.8371 0.075 Uiso 1 1 calc R U . . .
C55 C 0.7753(16) 0.4004(6) 0.5261(13) 0.066(4) Uani 1 1 d . . . . .
H55A H 0.6844 0.3887 0.5044 0.100 Uiso 1 1 calc R U . . .
H55B H 0.8438 0.3744 0.5138 0.100 Uiso 1 1 calc R U . . .
H55C H 0.7988 0.4313 0.4934 0.100 Uiso 1 1 calc R U . . .
N11 N 1.1141(16) 0.1749(5) 0.3203(11) 0.071(4) Uani 1 1 d . . . . .
N12 N 1.2471(17) 0.2190(6) 0.2393(12) 0.074(4) Uani 1 1 d . . . . .
C56 C 1.174(2) 0.1779(6) 0.2390(13) 0.069(5) Uani 1 1 d . . . . .
H56 H 1.1647 0.1544 0.1898 0.083 Uiso 1 1 calc R U . . .
C57 C 1.152(2) 0.2168(7) 0.3703(16) 0.083(6) Uani 1 1 d . . . . .
H57 H 1.1255 0.2244 0.4313 0.100 Uiso 1 1 calc R U . . .
C58 C 1.230(2) 0.2440(6) 0.3203(13) 0.069(5) Uani 1 1 d . . . . .
H58 H 1.2682 0.2757 0.3368 0.083 Uiso 1 1 calc R U . . .
C59 C 1.025(2) 0.1339(7) 0.3519(14) 0.079(5) Uani 1 1 d . . . . .
H59A H 1.0033 0.1112 0.2993 0.095 Uiso 1 1 calc R U . . .
H59B H 0.9372 0.1484 0.3724 0.095 Uiso 1 1 calc R U . . .
C60 C 1.0891(11) 0.1039(4) 0.4296(7) 0.065(4) Uani 1 1 d G . . . .
C61 C 1.0689(12) 0.1175(4) 0.5209(8) 0.079(5) Uani 1 1 d G . . . .
H61 H 1.0068 0.1438 0.5346 0.095 Uiso 1 1 calc R U . . .
C62 C 1.1396(14) 0.0926(5) 0.5921(6) 0.079(5) Uani 1 1 d G . . . .
H62 H 1.1259 0.1019 0.6545 0.095 Uiso 1 1 calc R U . . .
C63 C 1.2305(13) 0.0541(4) 0.5720(7) 0.082(6) Uani 1 1 d G . . . .
H63 H 1.2788 0.0371 0.6207 0.098 Uiso 1 1 calc R U . . .
C64 C 1.2506(11) 0.0405(4) 0.4807(9) 0.071(4) Uani 1 1 d G . . . .
H64 H 1.3127 0.0142 0.4670 0.085 Uiso 1 1 calc R U . . .
C65 C 1.1799(12) 0.0655(4) 0.4095(6) 0.071(4) Uani 1 1 d G . . . .
H65 H 1.1936 0.0562 0.3471 0.085 Uiso 1 1 calc R U . . .
C66 C 1.318(2) 0.2372(10) 0.1577(17) 0.095(7) Uani 1 1 d . . . . .
H66A H 1.3351 0.2090 0.1160 0.143 Uiso 1 1 calc R U . . .
H66B H 1.4063 0.2524 0.1772 0.143 Uiso 1 1 calc R U . . .
H66C H 1.2613 0.2624 0.1254 0.143 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 Cl1 2.838(4) . ?
Sb1 Cl2 2.635(4) . ?
Sb1 Cl3 2.500(4) . ?
Sb1 Cl4 2.657(4) . ?
Sb1 Cl5 2.628(4) . ?
Sb1 Cl6 2.667(4) . ?
Sb2 Cl7 2.731(4) . ?
Sb2 Cl8 2.788(4) . ?
Sb2 Cl9 2.572(4) . ?
Sb2 Cl10 2.552(4) . ?
Sb2 Cl11 2.675(4) . ?
Sb2 Cl12 2.643(4) . ?
N1 C1 1.33(3) . ?
N1 C2 1.34(2) . ?
N1 C4 1.49(3) . ?
N2 C1 1.31(3) . ?
N2 C3 1.37(3) . ?
N2 C11 1.45(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.34(3) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.513(3) . ?
C5 C10 1.3900 . ?
C5 C6 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N3 C12 1.31(2) . ?
N3 C13 1.38(2) . ?
N3 C15 1.47(2) . ?
N4 C12 1.32(2) . ?
N4 C14 1.35(3) . ?
N4 C22 1.44(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.35(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N5 C23 1.35(2) . ?
N5 C24 1.38(2) . ?
N5 C26 1.47(2) . ?
N6 C23 1.30(2) . ?
N6 C25 1.41(2) . ?
N6 C33 1.44(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.35(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.514(3) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N7 C34 1.33(2) . ?
N7 C35 1.39(3) . ?
N7 C37 1.47(2) . ?
N8 C34 1.34(2) . ?
N8 C36 1.35(3) . ?
N8 C44 1.46(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.31(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(17) . ?
C38 C43 1.3900 . ?
C38 C39 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N9 C45 1.34(2) . ?
N9 C46 1.35(2) . ?
N9 C48 1.46(2) . ?
N10 C45 1.33(2) . ?
N10 C47 1.377(19) . ?
N10 C55 1.48(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.35(2) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.507(15) . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N11 C56 1.33(2) . ?
N11 C57 1.37(2) . ?
N11 C59 1.48(2) . ?
N12 C56 1.31(2) . ?
N12 C58 1.36(2) . ?
N12 C66 1.47(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.29(3) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.50(2) . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

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 Cl1 92.50(11) . . ?
Cl2 Sb1 Cl4 178.47(17) . . ?
Cl2 Sb1 Cl6 87.29(14) . . ?
Cl3 Sb1 Cl1 176.20(14) . . ?
Cl3 Sb1 Cl2 90.78(14) . . ?
Cl3 Sb1 Cl4 88.37(13) . . ?
Cl3 Sb1 Cl5 88.69(14) . . ?
Cl3 Sb1 Cl6 87.50(13) . . ?
Cl4 Sb1 Cl1 88.31(14) . . ?
Cl4 Sb1 Cl6 91.40(16) . . ?
Cl5 Sb1 Cl1 93.29(13) . . ?
Cl5 Sb1 Cl2 88.94(14) . . ?
Cl5 Sb1 Cl4 92.31(16) . . ?
Cl5 Sb1 Cl6 174.61(13) . . ?
Cl6 Sb1 Cl1 90.73(13) . . ?
Cl7 Sb2 Cl8 90.36(13) . . ?
Cl9 Sb2 Cl7 179.84(16) . . ?
Cl9 Sb2 Cl8 89.56(12) . . ?
Cl9 Sb2 Cl11 92.43(13) . . ?
Cl9 Sb2 Cl12 91.04(14) . . ?
Cl10 Sb2 Cl7 92.21(12) . . ?
Cl10 Sb2 Cl8 176.58(14) . . ?
Cl10 Sb2 Cl9 87.87(14) . . ?
Cl10 Sb2 Cl11 86.69(13) . . ?
Cl10 Sb2 Cl12 90.44(13) . . ?
Cl11 Sb2 Cl7 87.44(13) . . ?
Cl11 Sb2 Cl8 91.17(14) . . ?
Cl12 Sb2 Cl7 89.09(13) . . ?
Cl12 Sb2 Cl8 91.86(14) . . ?
Cl12 Sb2 Cl11 175.41(14) . . ?
C1 N1 C2 108.6(18) . . ?
C1 N1 C4 123.6(18) . . ?
C2 N1 C4 128(2) . . ?
C1 N2 C3 109.1(19) . . ?
C1 N2 C11 125.4(19) . . ?
C3 N2 C11 125.6(18) . . ?
N1 C1 H1 125.9 . . ?
N2 C1 N1 108.2(17) . . ?
N2 C1 H1 125.9 . . ?
N1 C2 H2 126.0 . . ?
N1 C2 C3 108(2) . . ?
C3 C2 H2 126.0 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.2(18) . . ?
C2 C3 H3 126.9 . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
N1 C4 C5 111.4(14) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C10 C5 C4 119.9(14) . . ?
C10 C5 C6 120.0 . . ?
C6 C5 C4 120.0(14) . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N3 C13 108.2(16) . . ?
C12 N3 C15 123.8(14) . . ?
C13 N3 C15 127.6(16) . . ?
C12 N4 C14 107.1(16) . . ?
C12 N4 C22 127.3(15) . . ?
C14 N4 C22 125.6(16) . . ?
N3 C12 N4 110.4(14) . . ?
N3 C12 H12 124.8 . . ?
N4 C12 H12 124.8 . . ?
N3 C13 H13 127.5 . . ?
C14 C13 N3 105.0(17) . . ?
C14 C13 H13 127.5 . . ?
N4 C14 C13 109.2(17) . . ?
N4 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.2(12) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C16 C15 120.2(10) . . ?
C17 C16 C15 119.8(10) . . ?
C17 C16 C21 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N5 C24 109.0(14) . . ?
C23 N5 C26 125.0(13) . . ?
C24 N5 C26 125.9(14) . . ?
C23 N6 C25 108.3(13) . . ?
C23 N6 C33 126.8(13) . . ?
C25 N6 C33 124.8(14) . . ?
N5 C23 H23 125.5 . . ?
N6 C23 N5 109.0(13) . . ?
N6 C23 H23 125.5 . . ?
N5 C24 H24 126.8 . . ?
C25 C24 N5 106.5(15) . . ?
C25 C24 H24 126.8 . . ?
N6 C25 H25 126.5 . . ?
C24 C25 N6 107.0(14) . . ?
C24 C25 H25 126.5 . . ?
N5 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
N5 C26 C27 111.9(11) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C32 C27 C26 119.6(9) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 C26 120.4(9) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 N7 C35 107.4(15) . . ?
C34 N7 C37 123.8(15) . . ?
C35 N7 C37 127.8(15) . . ?
C34 N8 C36 108.4(15) . . ?
C34 N8 C44 125.6(16) . . ?
C36 N8 C44 125.9(16) . . ?
N7 C34 N8 108.1(15) . . ?
N7 C34 H34 125.9 . . ?
N8 C34 H34 125.9 . . ?
N7 C35 H35 126.0 . . ?
C36 C35 N7 107.9(18) . . ?
C36 C35 H35 126.0 . . ?
N8 C36 H36 125.9 . . ?
C35 C36 N8 108.2(19) . . ?
C35 C36 H36 125.9 . . ?
N7 C37 H37A 109.7 . . ?
N7 C37 H37B 109.7 . . ?
N7 C37 C38 109.7(13) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C43 C38 C37 119.8(10) . . ?
C43 C38 C39 120.0 . . ?
C39 C38 C37 120.2(10) . . ?
C38 C43 H43 120.0 . . ?
C38 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 N9 C46 107.5(14) . . ?
C45 N9 C48 124.4(14) . . ?
C46 N9 C48 128.0(15) . . ?
C45 N10 C47 107.3(15) . . ?
C45 N10 C55 125.0(13) . . ?
C47 N10 C55 127.7(13) . . ?
N9 C45 H45 125.2 . . ?
N10 C45 N9 109.6(14) . . ?
N10 C45 H45 125.2 . . ?
N9 C46 H46 125.8 . . ?
C47 C46 N9 108.3(14) . . ?
C47 C46 H46 125.8 . . ?
N10 C47 H47 126.4 . . ?
C46 C47 N10 107.2(14) . . ?
C46 C47 H47 126.4 . . ?
N9 C48 H48A 108.8 . . ?
N9 C48 H48B 108.8 . . ?
N9 C48 C49 113.6(12) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C54 C49 C48 121.3(10) . . ?
C54 C49 C50 120.0 . . ?
C50 C49 C48 118.7(10) . . ?
C49 C54 H54 120.0 . . ?
C49 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
N10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 N11 C57 107.5(18) . . ?
C56 N11 C59 126.5(16) . . ?
C57 N11 C59 126.0(19) . . ?
C56 N12 C58 109.3(18) . . ?
C56 N12 C66 123.0(18) . . ?
C58 N12 C66 127.2(18) . . ?
N11 C56 H56 126.3 . . ?
N12 C56 N11 107.5(16) . . ?
N12 C56 H56 126.3 . . ?
N11 C57 H57 125.9 . . ?
C58 C57 N11 108(2) . . ?
C58 C57 H57 125.9 . . ?
N12 C58 H58 126.3 . . ?
C57 C58 N12 107.5(16) . . ?
C57 C58 H58 126.3 . . ?
N11 C59 H59A 109.0 . . ?
N11 C59 H59B 109.0 . . ?
N11 C59 C60 112.9(13) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C61 C60 C59 120.5(11) . . ?
C61 C60 C65 120.0 . . ?
C65 C60 C59 119.2(11) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
N12 C66 H66A 109.5 . . ?
N12 C66 H66B 109.5 . . ?
N12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl7 0.95 2.57 3.36(2) 140.1 .
C2 H2 Cl1 0.95 2.68 3.40(2) 132.9 .
C44 H44B Cl3 0.98 2.62 3.38(2) 133.8 .
C45 H45 Cl11 0.95 2.58 3.460(15) 155.1 2_646
C48 H48B Cl3 0.99 2.66 3.450(18) 137.4 1_556
C56 H56 Cl6 0.95 2.85 3.495(17) 125.8 2_745

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 C2 C3 N2 0(2) . . . . ?
N1 C4 C5 C10 -85(2) . . . . ?
N1 C4 C5 C6 93(2) . . . . ?
C1 N1 C2 C3 -1(2) . . . . ?
C1 N1 C4 C5 -119.4(19) . . . . ?
C1 N2 C3 C2 0(2) . . . . ?
C2 N1 C1 N2 1(2) . . . . ?
C2 N1 C4 C5 66(3) . . . . ?
C3 N2 C1 N1 -1(2) . . . . ?
C4 N1 C1 N2 -174.3(15) . . . . ?
C4 N1 C2 C3 174.3(15) . . . . ?
C4 C5 C10 C9 178.7(14) . . . . ?
C4 C5 C6 C7 -178.7(14) . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C11 N2 C1 N1 178.0(18) . . . . ?
C11 N2 C3 C2 -178.6(19) . . . . ?
N3 C13 C14 N4 0(2) . . . . ?
N3 C15 C16 C21 125.8(13) . . . . ?
N3 C15 C16 C17 -52.5(17) . . . . ?
C12 N3 C13 C14 1(2) . . . . ?
C12 N3 C15 C16 99.4(17) . . . . ?
C12 N4 C14 C13 -1(2) . . . . ?
C13 N3 C12 N4 -2(2) . . . . ?
C13 N3 C15 C16 -73(2) . . . . ?
C14 N4 C12 N3 1(2) . . . . ?
C15 N3 C12 N4 -175.3(12) . . . . ?
C15 N3 C13 C14 174.5(16) . . . . ?
C15 C16 C17 C18 178.3(12) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C21 C16 C15 -178.3(12) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C22 N4 C12 N3 178.8(16) . . . . ?
C22 N4 C14 C13 -178.1(18) . . . . ?
N5 C24 C25 N6 2.7(17) . . . . ?
N5 C26 C27 C32 -85.3(14) . . . . ?
N5 C26 C27 C28 93.7(14) . . . . ?
C23 N5 C24 C25 -2.0(17) . . . . ?
C23 N5 C26 C27 -91.6(16) . . . . ?
C23 N6 C25 C24 -2.5(17) . . . . ?
C24 N5 C23 N6 0.5(16) . . . . ?
C24 N5 C26 C27 84.3(17) . . . . ?
C25 N6 C23 N5 1.2(16) . . . . ?
C26 N5 C23 N6 177.0(11) . . . . ?
C26 N5 C24 C25 -178.5(12) . . . . ?
C26 C27 C32 C31 179.0(12) . . . . ?
C26 C27 C28 C29 -179.0(12) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C33 N6 C23 N5 178.7(14) . . . . ?
C33 N6 C25 C24 180.0(14) . . . . ?
N7 C35 C36 N8 0(2) . . . . ?
N7 C37 C38 C43 -103.4(14) . . . . ?
N7 C37 C38 C39 74.6(14) . . . . ?
C34 N7 C35 C36 0(2) . . . . ?
C34 N7 C37 C38 85.2(19) . . . . ?
C34 N8 C36 C35 0(2) . . . . ?
C35 N7 C34 N8 -0.3(18) . . . . ?
C35 N7 C37 C38 -82(2) . . . . ?
C36 N8 C34 N7 0.3(19) . . . . ?
C37 N7 C34 N8 -169.9(14) . . . . ?
C37 N7 C35 C36 169.2(17) . . . . ?
C37 C38 C43 C42 178.0(11) . . . . ?
C37 C38 C39 C40 -178.0(11) . . . . ?
C38 C43 C42 C41 0.0 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C44 N8 C34 N7 177.4(18) . . . . ?
C44 N8 C36 C35 -177(2) . . . . ?
N9 C46 C47 N10 1.7(18) . . . . ?
N9 C48 C49 C54 82.6(16) . . . . ?
N9 C48 C49 C50 -98.5(15) . . . . ?
C45 N9 C46 C47 -1.8(19) . . . . ?
C45 N9 C48 C49 102.6(18) . . . . ?
C45 N10 C47 C46 -0.9(17) . . . . ?
C46 N9 C45 N10 1.2(18) . . . . ?
C46 N9 C48 C49 -79(2) . . . . ?
C47 N10 C45 N9 -0.2(17) . . . . ?
C48 N9 C45 N10 -179.9(13) . . . . ?
C48 N9 C46 C47 179.4(14) . . . . ?
C48 C49 C54 C53 178.8(13) . . . . ?
C48 C49 C50 C51 -178.9(12) . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C55 N10 C45 N9 -179.0(13) . . . . ?
C55 N10 C47 C46 177.8(14) . . . . ?
N11 C57 C58 N12 -2(2) . . . . ?
N11 C59 C60 C61 90.5(17) . . . . ?
N11 C59 C60 C65 -83.2(17) . . . . ?
C56 N11 C57 C58 1(2) . . . . ?
C56 N11 C59 C60 112.2(19) . . . . ?
C56 N12 C58 C57 3(2) . . . . ?
C57 N11 C56 N12 1(2) . . . . ?
C57 N11 C59 C60 -67(2) . . . . ?
C58 N12 C56 N11 -3(2) . . . . ?
C59 N11 C56 N12 -178.1(16) . . . . ?
C59 N11 C57 C58 -179.9(16) . . . . ?
C59 C60 C61 C62 -173.7(12) . . . . ?
C59 C60 C65 C64 173.7(12) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C66 N12 C56 N11 -174.4(16) . . . . ?
C66 N12 C58 C57 174.5(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.631(15)
2 0.369(15)

####################################################################### 
# 
# 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_b23072408a0770_0m
_database_code_depnum_ccdc_archive 'CCDC 2358247'
loop_
_audit_author_name
_audit_author_address
'Chunyan Jiang'
;Zhejiang University
China
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl5 Sb), 4(C11 H13 N2)'
_chemical_formula_sum            'C44 H52 Cl10 N8 Sb2'
_chemical_formula_weight         1290.93
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 '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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.5697(15)
_cell_length_b                   17.5697(15)
_cell_length_c                   8.7813(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2710.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      58.574
_cell_measurement_theta_min      3.094
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    8.631
_exptl_absorpt_correction_T_max  0.0717
_exptl_absorpt_correction_T_min  0.0095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1706 before and 0.0684 after correction. The Ratio of minimum to maximum transmission is 0.1325. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.1
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11536
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.200
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                1948
_reflns_number_total             2974
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²+7.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.75) Cl3(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2), C7(H7), C6(H6), C10(H10), C9(H9), C8(H8)
3.c Fitted hexagon refined as free rotating group:
 C7(C6,C5,C10,C9,C8)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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 0.0000 0.5000 0.7500 0.0786(5) Uani 1 4 d S T P . .
Cl1 Cl 0.0000 0.5000 0.4528(5) 0.0835(12) Uani 1 2 d S T P . .
Cl2 Cl 0.1253(3) 0.5663(3) 0.7753(6) 0.0878(13) Uani 0.75 1 d . . . . .
Sb2 Sb 0.5000 0.5000 0.0000 0.0918(7) Uani 1 4 d S T P . .
Cl3 Cl 0.3630(3) 0.5441(2) -0.0066(8) 0.0926(14) Uani 0.75 1 d . . . . .
Cl4 Cl 0.5000 0.5000 0.2874(12) 0.126(3) Uani 1 2 d S T P . .
N1 N 0.2288(6) 0.5222(6) 0.3679(14) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.2654(7) 0.4635(7) 0.5683(14) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.2057(7) 0.4792(7) 0.4764(18) 0.072(3) Uani 1 1 d . . . . .
H1 H 0.1551 0.4613 0.4899 0.087 Uiso 1 1 calc R . . . .
C3 C 0.3278(8) 0.4997(9) 0.513(3) 0.104(5) Uani 1 1 d . . . . .
H3 H 0.3770 0.5019 0.5570 0.125 Uiso 1 1 calc R . . . .
C2 C 0.3035(8) 0.5336(9) 0.3741(19) 0.084(4) Uani 1 1 d . . . . .
H2 H 0.3342 0.5590 0.3012 0.101 Uiso 1 1 calc R . . . .
C4 C 0.1817(7) 0.5508(7) 0.241(2) 0.079(3) Uani 1 1 d . . . . .
H4A H 0.1297 0.5296 0.2504 0.094 Uiso 1 1 calc R . . . .
H4B H 0.2035 0.5333 0.1436 0.094 Uiso 1 1 calc R . . . .
C7 C 0.1331(5) 0.7530(5) 0.3583(11) 0.081(4) Uani 1 1 d . . . . .
H7 H 0.1050 0.7782 0.4359 0.098 Uiso 1 1 calc R . . . .
C6 C 0.1364(5) 0.6740(5) 0.3552(10) 0.080(4) Uani 1 1 d G . . . .
H6 H 0.1106 0.6451 0.4307 0.096 Uiso 1 1 calc R . . . .
C5 C 0.1775(5) 0.6373(3) 0.2416(12) 0.077(3) Uani 1 1 d G . . . .
C10 C 0.2152(5) 0.6795(5) 0.1311(11) 0.084(4) Uani 1 1 d G . . . .
H10 H 0.2432 0.6544 0.0535 0.101 Uiso 1 1 calc R . . . .
C9 C 0.2118(5) 0.7585(5) 0.1342(12) 0.094(5) Uani 1 1 d G . . . .
H9 H 0.2376 0.7874 0.0587 0.112 Uiso 1 1 calc R . . . .
C8 C 0.1708(6) 0.7953(3) 0.2478(13) 0.090(4) Uani 1 1 d G . . . .
H8 H 0.1685 0.8493 0.2499 0.107 Uiso 1 1 calc R . . . .
C11 C 0.2650(11) 0.4155(11) 0.704(2) 0.112(6) Uani 1 1 d . . . . .
H11A H 0.2973 0.3708 0.6868 0.168 Uiso 1 1 calc GR . . . .
H11B H 0.2129 0.3989 0.7256 0.168 Uiso 1 1 calc GR . . . .
H11C H 0.2846 0.4445 0.7910 0.168 Uiso 1 1 calc GR . . . .


_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 Cl1 2.610(4) 7_456 ?
Sb1 Cl1 2.610(4) . ?
Sb1 Cl2 2.501(5) 8_556 ?
Sb1 Cl2 2.501(5) 7_456 ?
Sb1 Cl2 2.501(5) . ?
Sb1 Cl2 2.501(5) 2_565 ?
Sb2 Cl3 2.530(4) 3_565 ?
Sb2 Cl3 2.530(4) . ?
Sb2 Cl3 2.530(4) 2_665 ?
Sb2 Cl3 2.530(4) 4_655 ?
Sb2 Cl4 2.523(10) 3_565 ?
Sb2 Cl4 2.523(10) . ?
N1 C1 1.282(18) . ?
N1 C2 1.327(18) . ?
N1 C4 1.474(18) . ?
N2 C1 1.352(17) . ?
N2 C3 1.36(2) . ?
N2 C11 1.46(2) . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.42(3) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(14) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C7 C8 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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 Sb1 Cl1 180.0 . 7_456 ?
Cl2 Sb1 Cl1 84.91(12) 2_565 7_456 ?
Cl2 Sb1 Cl1 84.91(12) 7_456 . ?
Cl2 Sb1 Cl1 95.09(12) 7_456 7_456 ?
Cl2 Sb1 Cl1 95.09(12) . . ?
Cl2 Sb1 Cl1 84.91(12) 8_556 . ?
Cl2 Sb1 Cl1 95.09(12) 2_565 . ?
Cl2 Sb1 Cl1 84.91(12) . 7_456 ?
Cl2 Sb1 Cl1 95.09(12) 8_556 7_456 ?
Cl2 Sb1 Cl2 169.8(2) . 2_565 ?
Cl2 Sb1 Cl2 90.45(2) . 8_556 ?
Cl2 Sb1 Cl2 169.8(2) 7_456 8_556 ?
Cl2 Sb1 Cl2 90.45(2) 2_565 8_556 ?
Cl2 Sb1 Cl2 90.45(2) . 7_456 ?
Cl2 Sb1 Cl2 90.45(2) 7_456 2_565 ?
Cl3 Sb2 Cl3 177.4(3) 2_665 . ?
Cl3 Sb2 Cl3 90.030(9) 3_565 2_665 ?
Cl3 Sb2 Cl3 90.031(8) 3_565 . ?
Cl3 Sb2 Cl3 177.4(3) 3_565 4_655 ?
Cl3 Sb2 Cl3 90.030(8) 4_655 2_665 ?
Cl3 Sb2 Cl3 90.029(8) 4_655 . ?
Cl4 Sb2 Cl3 91.32(16) 3_565 3_565 ?
Cl4 Sb2 Cl3 91.32(16) . . ?
Cl4 Sb2 Cl3 91.32(16) 3_565 4_655 ?
Cl4 Sb2 Cl3 91.32(16) . 2_665 ?
Cl4 Sb2 Cl3 88.68(16) 3_565 2_665 ?
Cl4 Sb2 Cl3 88.68(16) 3_565 . ?
Cl4 Sb2 Cl3 88.68(16) . 3_565 ?
Cl4 Sb2 Cl3 88.68(16) . 4_655 ?
Cl4 Sb2 Cl4 180.0 . 3_565 ?
C1 N1 C2 111.8(13) . . ?
C1 N1 C4 125.6(12) . . ?
C2 N1 C4 122.3(13) . . ?
C1 N2 C3 108.4(13) . . ?
C1 N2 C11 127.0(13) . . ?
C3 N2 C11 124.6(14) . . ?
N1 C1 N2 108.5(11) . . ?
N1 C1 H1 125.8 . . ?
N2 C1 H1 125.8 . . ?
N2 C3 H3 127.4 . . ?
N2 C3 C2 105.2(13) . . ?
C2 C3 H3 127.4 . . ?
N1 C2 C3 105.6(14) . . ?
N1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
N1 C4 C5 111.6(11) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 119.4(9) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 C4 120.6(9) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 Cl4 0.95 2.56 3.499(17) 171.3 3_566
C2 H2 Cl3 0.95 2.76 3.508(18) 136.0 .
C11 H11B Cl2 0.98 2.61 3.57(2) 166.1 7_456

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 C5 C6 -70.5(13) . . . . ?
N1 C4 C5 C10 108.5(12) . . . . ?
N2 C3 C2 N1 6.6(18) . . . . ?
C1 N1 C2 C3 -6.7(17) . . . . ?
C1 N1 C4 C5 118.3(14) . . . . ?
C1 N2 C3 C2 -4.4(18) . . . . ?
C3 N2 C1 N1 0.5(16) . . . . ?
C2 N1 C1 N2 4.0(16) . . . . ?
C2 N1 C4 C5 -67.7(18) . . . . ?
C4 N1 C1 N2 178.6(12) . . . . ?
C4 N1 C2 C3 178.6(13) . . . . ?
C4 C5 C10 C9 -178.9(10) . . . . ?
C7 C6 C5 C4 178.9(10) . . . . ?
C7 C6 C5 C10 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C11 N2 C1 N1 -178.8(15) . . . . ?
C11 N2 C3 C2 175.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
