# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2051595'
loop_
_audit_author_name
_audit_author_address
'Zhi-Zhuan Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H88 Cl17 N16 Sb3'
_chemical_formula_weight         1857.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   25.1212(6)
_cell_length_b                   25.1212(6)
_cell_length_c                   12.0964(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7633.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8423
_cell_measurement_theta_min      3.0230
_cell_measurement_theta_max      30.7840

_exptl_crystal_description       bulk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             3720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    1.693
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31350
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         31.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11049
_reflns_number_gt                7928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXTL 2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Office 2016'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+3.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11049
_refine_ls_number_parameters     487
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.89737(2) 0.41714(2) 0.24668(2) 0.01495(5) Uani 1 1 d . . . . .
Cl1 Cl 0.83521(3) 0.48750(3) 0.15259(6) 0.02573(17) Uani 1 1 d . . . . .
Cl2 Cl 0.97793(3) 0.48994(3) 0.25298(6) 0.02558(17) Uani 1 1 d . . . . .
Cl3 Cl 0.82208(3) 0.34749(3) 0.24447(7) 0.02667(17) Uani 1 1 d . . . . .
Cl4 Cl 0.92795(3) 0.38472(4) 0.04615(7) 0.0361(2) Uani 1 1 d . . . . .
Cl5 Cl 0.86049(3) 0.44700(3) 0.44145(6) 0.02551(17) Uani 1 1 d . . . . .
Cl6 Cl 0.96578(3) 0.34715(3) 0.33754(6) 0.02323(16) Uani 1 1 d . . . . .
Sb2 Sb 0.750000 0.750000 0.14590(3) 0.01278(8) Uani 1 4 d S T P . .
Cl7 Cl 0.76263(3) 0.64690(3) 0.15296(6) 0.01962(15) Uani 1 1 d . . . . .
Cl8 Cl 0.750000 0.750000 0.34395(11) 0.0175(3) Uani 1 4 d S T P . .
Sb3 Sb 0.750000 0.750000 0.65549(3) 0.01721(9) Uani 1 4 d S T P . .
Cl9 Cl 0.750000 0.750000 0.85430(11) 0.0233(3) Uani 1 4 d S T P . .
Cl10 Cl 0.66635(3) 0.68812(3) 0.66372(6) 0.02442(16) Uani 1 1 d . . . . .
N1 N 0.92308(10) 0.30773(10) 0.63001(19) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.97900(10) 0.31878(10) 0.76294(19) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.93707(13) 0.36074(12) 0.6302(3) 0.0259(7) Uani 1 1 d . . . . .
H1A H 0.924626 0.387421 0.580951 0.031 Uiso 1 1 calc R U . . .
C2 C 0.97174(13) 0.36738(12) 0.7136(3) 0.0235(7) Uani 1 1 d . . . . .
H2A H 0.988229 0.399873 0.734652 0.028 Uiso 1 1 calc R U . . .
C3 C 0.94890(12) 0.28328(12) 0.7107(2) 0.0194(6) Uani 1 1 d . . . . .
H3A H 0.946350 0.246516 0.728383 0.023 Uiso 1 1 calc R U . . .
C4 C 1.01392(12) 0.30754(13) 0.8571(2) 0.0234(7) Uani 1 1 d . . . . .
H4A H 1.049732 0.321070 0.841498 0.035 Uiso 1 1 calc R U . . .
H4B H 1.015553 0.269013 0.869370 0.035 Uiso 1 1 calc R U . . .
H4C H 0.999837 0.325012 0.923343 0.035 Uiso 1 1 calc R U . . .
C5 C 0.88462(14) 0.28317(13) 0.5534(3) 0.0293(8) Uani 1 1 d . . . . .
H5A H 0.885652 0.244002 0.562155 0.035 Uiso 1 1 calc R U . . .
H5B H 0.894858 0.291677 0.476338 0.035 Uiso 1 1 calc R U . . .
C6 C 0.82900(15) 0.30276(15) 0.5746(4) 0.0513(12) Uani 1 1 d . . . . .
H6A H 0.804712 0.287208 0.520012 0.077 Uiso 1 1 calc R U . . .
H6B H 0.828166 0.341648 0.568471 0.077 Uiso 1 1 calc R U . . .
H6C H 0.817867 0.292183 0.649046 0.077 Uiso 1 1 calc R U . . .
N3 N 0.59835(10) 0.57417(10) 0.4496(2) 0.0227(6) Uani 1 1 d . . . . .
N4 N 0.67910(10) 0.60085(10) 0.4224(2) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.59793(13) 0.60630(13) 0.3574(2) 0.0254(7) Uani 1 1 d . . . . .
H7A H 0.567780 0.615062 0.313612 0.030 Uiso 1 1 calc R U . . .
C8 C 0.64826(12) 0.62299(12) 0.3409(2) 0.0228(7) Uani 1 1 d . . . . .
H8A H 0.660189 0.645850 0.283445 0.027 Uiso 1 1 calc R U . . .
C9 C 0.64781(13) 0.57183(12) 0.4870(2) 0.0229(7) Uani 1 1 d . . . . .
H9A H 0.659119 0.552415 0.550185 0.028 Uiso 1 1 calc R U . . .
C10 C 0.55375(13) 0.54444(15) 0.4970(3) 0.0359(9) Uani 1 1 d . . . . .
H10A H 0.521986 0.567074 0.498255 0.054 Uiso 1 1 calc R U . . .
H10B H 0.562649 0.533534 0.572551 0.054 Uiso 1 1 calc R U . . .
H10C H 0.546755 0.512793 0.451894 0.054 Uiso 1 1 calc R U . . .
C11 C 0.73624(13) 0.60974(14) 0.4404(3) 0.0306(8) Uani 1 1 d . . . . .
H11A H 0.752044 0.624749 0.372246 0.037 Uiso 1 1 calc R U . . .
H11B H 0.740911 0.636220 0.500279 0.037 Uiso 1 1 calc R U . . .
C12 C 0.76471(15) 0.56093(16) 0.4700(4) 0.0588(14) Uani 1 1 d . . . . .
H12A H 0.801407 0.569705 0.490564 0.088 Uiso 1 1 calc R U . . .
H12B H 0.764938 0.536649 0.406574 0.088 Uiso 1 1 calc R U . . .
H12C H 0.746846 0.543773 0.532559 0.088 Uiso 1 1 calc R U . . .
N5 N 0.59172(10) 0.57847(10) 0.95942(19) 0.0199(5) Uani 1 1 d . . . . .
N6 N 0.66715(10) 0.59270(10) 0.8813(2) 0.0203(5) Uani 1 1 d . . . . .
C13 C 0.61141(13) 0.62469(12) 1.0037(2) 0.0212(6) Uani 1 1 d . . . . .
H13A H 0.594942 0.646336 1.058253 0.025 Uiso 1 1 calc R U . . .
C14 C 0.65855(12) 0.63328(13) 0.9546(3) 0.0259(7) Uani 1 1 d . . . . .
H14A H 0.681803 0.662358 0.968386 0.031 Uiso 1 1 calc R U . . .
C15 C 0.62602(12) 0.55981(12) 0.8861(2) 0.0226(7) Uani 1 1 d . . . . .
H15A H 0.621863 0.528165 0.843950 0.027 Uiso 1 1 calc R U . . .
C16 C 0.54221(14) 0.55233(14) 0.9929(3) 0.0339(8) Uani 1 1 d . . . . .
H16A H 0.513936 0.578988 0.999938 0.051 Uiso 1 1 calc R U . . .
H16B H 0.547479 0.534517 1.064131 0.051 Uiso 1 1 calc R U . . .
H16C H 0.532066 0.525969 0.936997 0.051 Uiso 1 1 calc R U . . .
C17 C 0.71575(12) 0.58380(13) 0.8169(3) 0.0272(7) Uani 1 1 d . . . . .
H17A H 0.731049 0.618481 0.794523 0.033 Uiso 1 1 calc R U . . .
H17B H 0.706996 0.563602 0.748995 0.033 Uiso 1 1 calc R U . . .
C18 C 0.75583(16) 0.55340(18) 0.8836(3) 0.0473(11) Uani 1 1 d . . . . .
H18A H 0.789980 0.552978 0.844394 0.071 Uiso 1 1 calc R U . . .
H18B H 0.743347 0.516797 0.894174 0.071 Uiso 1 1 calc R U . . .
H18C H 0.760379 0.570558 0.955709 0.071 Uiso 1 1 calc R U . . .
C19 C 0.79541(15) 0.44452(17) 0.7094(3) 0.0463(11) Uani 1 1 d D . . . .
H19A H 0.787329 0.455943 0.636435 0.056 Uiso 1 1 calc R U . A 1
C20 C 0.76499(15) 0.41335(16) 0.7727(3) 0.0396(9) Uani 1 1 d D . . . .
H20A H 0.731475 0.398585 0.753113 0.048 Uiso 1 1 calc R U . B 1
C21 C 0.83653(14) 0.43359(16) 0.8647(3) 0.0446(10) Uani 1 1 d D . . . .
H21A H 0.862401 0.435439 0.921818 0.054 Uiso 1 1 calc R U . C 1
N7 N 0.8401(3) 0.4571(5) 0.7677(6) 0.036(6) Uani 0.467(3) 1 d D . P D 1
N8 N 0.7908(3) 0.4067(5) 0.8698(6) 0.044(6) Uani 0.467(3) 1 d D . P D 1
C22 C 0.8836(6) 0.4901(7) 0.7336(18) 0.056(7) Uani 0.467(3) 1 d D U P D 1
H22A H 0.889005 0.486269 0.653787 0.083 Uiso 0.467(3) 1 calc R U P D 1
H22B H 0.915973 0.479203 0.772745 0.083 Uiso 0.467(3) 1 calc R U P D 1
H22C H 0.875555 0.527320 0.751023 0.083 Uiso 0.467(3) 1 calc R U P D 1
C23 C 0.7752(10) 0.3759(6) 0.9689(15) 0.064(6) Uani 0.467(3) 1 d D U P D 1
H23A H 0.738398 0.384937 0.991357 0.076 Uiso 0.467(3) 1 calc R U P D 1
H23B H 0.799450 0.383870 1.031297 0.076 Uiso 0.467(3) 1 calc R U P D 1
C24 C 0.7789(6) 0.3187(4) 0.9378(11) 0.109(5) Uani 0.467(3) 1 d D U P D 1
H24A H 0.766804 0.296619 0.999725 0.164 Uiso 0.467(3) 1 calc R U P D 1
H24B H 0.815958 0.309836 0.920171 0.164 Uiso 0.467(3) 1 calc R U P D 1
H24C H 0.756458 0.311902 0.873100 0.164 Uiso 0.467(3) 1 calc R U P D 1
N7B N 0.8411(4) 0.4535(6) 0.7642(7) 0.027(5) Uani 0.347(3) 1 d D U P D 2
N8B N 0.7884(4) 0.4115(5) 0.8727(7) 0.037(6) Uani 0.347(3) 1 d D U P D 2
C22B C 0.7608(11) 0.3858(9) 0.9661(19) 0.056(7) Uani 0.347(3) 1 d D U P D 2
H22D H 0.722564 0.393281 0.961442 0.084 Uiso 0.347(3) 1 calc R U P D 2
H22E H 0.774843 0.399713 1.035851 0.084 Uiso 0.347(3) 1 calc R U P D 2
H22F H 0.766560 0.347215 0.962909 0.084 Uiso 0.347(3) 1 calc R U P D 2
C23B C 0.8870(6) 0.4829(7) 0.731(2) 0.042(6) Uani 0.347(3) 1 d D U P D 2
H23C H 0.900450 0.467944 0.660833 0.050 Uiso 0.347(3) 1 calc R U P D 2
H23D H 0.915141 0.477976 0.787635 0.050 Uiso 0.347(3) 1 calc R U P D 2
C24B C 0.8776(4) 0.5417(4) 0.7159(9) 0.034(3) Uani 0.347(3) 1 d D U P D 2
H24D H 0.911435 0.559421 0.699371 0.050 Uiso 0.347(3) 1 calc R U P D 2
H24E H 0.862453 0.556678 0.783769 0.050 Uiso 0.347(3) 1 calc R U P D 2
H24F H 0.852750 0.547295 0.654474 0.050 Uiso 0.347(3) 1 calc R U P D 2
N7C N 0.8374(6) 0.4610(8) 0.7699(10) 0.047(8) Uani 0.186(3) 1 d D U P D 3
N8C N 0.7937(5) 0.4024(6) 0.8627(10) 0.047(8) Uani 0.186(3) 1 d D U P D 3
C22C C 0.8760(15) 0.5011(14) 0.724(4) 0.038(9) Uani 0.186(3) 1 d D U P D 3
H22G H 0.862681 0.537093 0.738746 0.058 Uiso 0.186(3) 1 calc R U P D 3
H22H H 0.879910 0.495768 0.644633 0.058 Uiso 0.186(3) 1 calc R U P D 3
H22I H 0.910686 0.496541 0.760457 0.058 Uiso 0.186(3) 1 calc R U P D 3
C23C C 0.7811(11) 0.3632(9) 0.9418(17) 0.047(7) Uani 0.186(3) 1 d D U P D 3
H23E H 0.813976 0.353256 0.981798 0.056 Uiso 0.186(3) 1 calc R U P D 3
H23F H 0.768127 0.331074 0.902713 0.056 Uiso 0.186(3) 1 calc R U P D 3
C24C C 0.7393(11) 0.3801(12) 1.0258(19) 0.061(8) Uani 0.186(3) 1 d D U P D 3
H24G H 0.733786 0.351292 1.079281 0.091 Uiso 0.186(3) 1 calc R U P D 3
H24H H 0.705746 0.387694 0.987647 0.091 Uiso 0.186(3) 1 calc R U P D 3
H24I H 0.751479 0.412079 1.064574 0.091 Uiso 0.186(3) 1 calc R U P D 3


_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 Cl3 2.5767(8) . ?
Sb1 Cl1 2.6188(7) . ?
Sb1 Cl5 2.6405(8) . ?
Sb1 Cl4 2.6715(8) . ?
Sb1 Cl6 2.6930(7) . ?
Sb1 Cl2 2.7288(8) . ?
Sb2 Cl8 2.3957(13) . ?
Sb2 Cl7 2.6107(7) 3_655 ?
Sb2 Cl7 2.6107(7) 2_665 ?
Sb2 Cl7 2.6107(7) 4_565 ?
Sb2 Cl7 2.6107(7) . ?
Sb3 Cl9 2.4048(14) . ?
Sb3 Cl10 2.6158(8) 2_665 ?
Sb3 Cl10 2.6158(8) 4_565 ?
Sb3 Cl10 2.6158(8) . ?
Sb3 Cl10 2.6158(8) 3_655 ?
N1 C3 1.324(4) . ?
N1 C1 1.377(4) . ?
N1 C5 1.474(4) . ?
N2 C3 1.329(4) . ?
N2 C2 1.371(4) . ?
N2 C4 1.465(4) . ?
C1 C2 1.343(4) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.503(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N3 C9 1.324(4) . ?
N3 C7 1.377(4) . ?
N3 C10 1.463(4) . ?
N4 C9 1.326(4) . ?
N4 C8 1.372(4) . ?
N4 C11 1.469(4) . ?
C7 C8 1.347(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.464(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N5 C15 1.323(4) . ?
N5 C13 1.371(4) . ?
N5 C16 1.464(4) . ?
N6 C15 1.324(4) . ?
N6 C14 1.368(4) . ?
N6 C17 1.466(4) . ?
C13 C14 1.342(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.499(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.335(5) . ?
C19 N7B 1.345(7) . ?
C19 N7C 1.348(7) . ?
C19 N7 1.362(6) . ?
C19 H19A 0.9500 . ?
C20 N8C 1.336(7) . ?
C20 N8B 1.346(7) . ?
C20 N8 1.352(6) . ?
C20 H20A 0.9500 . ?
C21 N7 1.316(6) . ?
C21 N7B 1.320(7) . ?
C21 N8C 1.331(7) . ?
C21 N8B 1.334(7) . ?
C21 N8 1.334(6) . ?
C21 N7C 1.337(7) . ?
C21 H21A 0.9500 . ?
N7 C22 1.432(11) . ?
N8 C23 1.480(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.489(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N7B C23B 1.426(13) . ?
N8B C22B 1.475(17) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.508(16) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
N7C C22C 1.504(19) . ?
N8C C23C 1.409(13) . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C C24C 1.521(18) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 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
Cl3 Sb1 Cl1 90.93(2) . . ?
Cl3 Sb1 Cl5 86.83(2) . . ?
Cl1 Sb1 Cl5 89.24(2) . . ?
Cl3 Sb1 Cl4 89.70(3) . . ?
Cl1 Sb1 Cl4 89.00(3) . . ?
Cl5 Sb1 Cl4 176.08(3) . . ?
Cl3 Sb1 Cl6 91.69(2) . . ?
Cl1 Sb1 Cl6 176.89(2) . . ?
Cl5 Sb1 Cl6 92.59(2) . . ?
Cl4 Sb1 Cl6 89.32(3) . . ?
Cl3 Sb1 Cl2 178.79(2) . . ?
Cl1 Sb1 Cl2 90.11(2) . . ?
Cl5 Sb1 Cl2 92.57(2) . . ?
Cl4 Sb1 Cl2 90.94(3) . . ?
Cl6 Sb1 Cl2 87.29(2) . . ?
Cl8 Sb2 Cl7 88.124(17) . 3_655 ?
Cl8 Sb2 Cl7 88.124(17) . 2_665 ?
Cl7 Sb2 Cl7 89.939(1) 3_655 2_665 ?
Cl8 Sb2 Cl7 88.124(17) . 4_565 ?
Cl7 Sb2 Cl7 176.25(3) 3_655 4_565 ?
Cl7 Sb2 Cl7 89.938(2) 2_665 4_565 ?
Cl8 Sb2 Cl7 88.124(17) . . ?
Cl7 Sb2 Cl7 89.939(2) 3_655 . ?
Cl7 Sb2 Cl7 176.25(3) 2_665 . ?
Cl7 Sb2 Cl7 89.939(1) 4_565 . ?
Cl9 Sb3 Cl10 87.818(18) . 2_665 ?
Cl9 Sb3 Cl10 87.818(18) . 4_565 ?
Cl10 Sb3 Cl10 89.917(1) 2_665 4_565 ?
Cl9 Sb3 Cl10 87.818(18) . . ?
Cl10 Sb3 Cl10 175.64(4) 2_665 . ?
Cl10 Sb3 Cl10 89.915(2) 4_565 . ?
Cl9 Sb3 Cl10 87.818(18) . 3_655 ?
Cl10 Sb3 Cl10 89.919(2) 2_665 3_655 ?
Cl10 Sb3 Cl10 175.64(4) 4_565 3_655 ?
Cl10 Sb3 Cl10 89.917(1) . 3_655 ?
C3 N1 C1 108.8(3) . . ?
C3 N1 C5 126.2(3) . . ?
C1 N1 C5 125.0(3) . . ?
C3 N2 C2 108.4(2) . . ?
C3 N2 C4 125.5(3) . . ?
C2 N2 C4 126.1(3) . . ?
C2 C1 N1 106.7(3) . . ?
C2 C1 H1A 126.7 . . ?
N1 C1 H1A 126.7 . . ?
C1 C2 N2 107.6(3) . . ?
C1 C2 H2A 126.2 . . ?
N2 C2 H2A 126.2 . . ?
N1 C3 N2 108.5(3) . . ?
N1 C3 H3A 125.7 . . ?
N2 C3 H3A 125.7 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.4(3) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 N3 C7 108.1(3) . . ?
C9 N3 C10 124.2(3) . . ?
C7 N3 C10 127.6(3) . . ?
C9 N4 C8 108.1(3) . . ?
C9 N4 C11 125.1(3) . . ?
C8 N4 C11 126.6(3) . . ?
C8 C7 N3 107.2(3) . . ?
C8 C7 H7A 126.4 . . ?
N3 C7 H7A 126.4 . . ?
C7 C8 N4 107.3(3) . . ?
C7 C8 H8A 126.4 . . ?
N4 C8 H8A 126.4 . . ?
N3 C9 N4 109.3(3) . . ?
N3 C9 H9A 125.3 . . ?
N4 C9 H9A 125.3 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N4 112.7(3) . . ?
C12 C11 H11A 109.0 . . ?
N4 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N4 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 N5 C13 109.1(3) . . ?
C15 N5 C16 125.5(3) . . ?
C13 N5 C16 125.3(3) . . ?
C15 N6 C14 108.3(3) . . ?
C15 N6 C17 125.3(3) . . ?
C14 N6 C17 126.2(3) . . ?
C14 C13 N5 106.4(3) . . ?
C14 C13 H13A 126.8 . . ?
N5 C13 H13A 126.8 . . ?
C13 C14 N6 107.8(3) . . ?
C13 C14 H14A 126.1 . . ?
N6 C14 H14A 126.1 . . ?
N5 C15 N6 108.4(3) . . ?
N5 C15 H15A 125.8 . . ?
N6 C15 H15A 125.8 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 110.6(3) . . ?
N6 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N7B 107.7(4) . . ?
C20 C19 N7C 108.4(5) . . ?
C20 C19 N7 108.1(4) . . ?
C20 C19 H19A 126.0 . . ?
N7 C19 H19A 126.0 . . ?
C19 C20 N8C 106.2(5) . . ?
C19 C20 N8B 106.6(4) . . ?
C19 C20 N8 107.2(4) . . ?
C19 C20 H20A 126.4 . . ?
N8 C20 H20A 126.4 . . ?
N7B C21 N8B 107.7(5) . . ?
N7 C21 N8 109.1(4) . . ?
N8C C21 N7C 107.5(6) . . ?
N7 C21 H21A 125.5 . . ?
N8 C21 H21A 125.5 . . ?
C21 N7 C19 107.6(5) . . ?
C21 N7 C22 124.6(10) . . ?
C19 N7 C22 127.8(10) . . ?
C21 N8 C20 108.1(5) . . ?
C21 N8 C23 122.0(11) . . ?
C20 N8 C23 129.9(11) . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 C24 106.5(12) . . ?
N8 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
N8 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 N7B C19 108.4(5) . . ?
C21 N7B C23B 121.7(11) . . ?
C19 N7B C23B 129.8(11) . . ?
C21 N8B C20 108.4(6) . . ?
C21 N8B C22B 131.7(13) . . ?
C20 N8B C22B 119.8(13) . . ?
N8B C22B H22D 109.5 . . ?
N8B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N8B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N7B C23B C24B 114.5(12) . . ?
N7B C23B H23C 108.6 . . ?
C24B C23B H23C 108.6 . . ?
N7B C23B H23D 108.6 . . ?
C24B C23B H23D 108.6 . . ?
H23C C23B H23D 107.6 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21 N7C C19 107.2(7) . . ?
C21 N7C C22C 132(2) . . ?
C19 N7C C22C 121(2) . . ?
C21 N8C C20 109.2(6) . . ?
C21 N8C C23C 125.6(12) . . ?
C20 N8C C23C 125.1(12) . . ?
N7C C22C H22G 109.5 . . ?
N7C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
N7C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
N8C C23C C24C 114.5(19) . . ?
N8C C23C H23E 108.6 . . ?
C24C C23C H23E 108.6 . . ?
N8C C23C H23F 108.6 . . ?
C24C C23C H23F 108.6 . . ?
H23E C23C H23F 107.6 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 -0.3(4) . . . . ?
C5 N1 C1 C2 178.4(3) . . . . ?
N1 C1 C2 N2 0.5(4) . . . . ?
C3 N2 C2 C1 -0.4(3) . . . . ?
C4 N2 C2 C1 179.5(3) . . . . ?
C1 N1 C3 N2 0.1(3) . . . . ?
C5 N1 C3 N2 -178.7(3) . . . . ?
C2 N2 C3 N1 0.2(3) . . . . ?
C4 N2 C3 N1 -179.7(3) . . . . ?
C3 N1 C5 C6 110.7(4) . . . . ?
C1 N1 C5 C6 -67.8(4) . . . . ?
C9 N3 C7 C8 0.0(4) . . . . ?
C10 N3 C7 C8 -176.5(3) . . . . ?
N3 C7 C8 N4 0.3(3) . . . . ?
C9 N4 C8 C7 -0.5(3) . . . . ?
C11 N4 C8 C7 -177.2(3) . . . . ?
C7 N3 C9 N4 -0.3(4) . . . . ?
C10 N3 C9 N4 176.4(3) . . . . ?
C8 N4 C9 N3 0.5(3) . . . . ?
C11 N4 C9 N3 177.2(3) . . . . ?
C9 N4 C11 C12 44.6(5) . . . . ?
C8 N4 C11 C12 -139.2(4) . . . . ?
C15 N5 C13 C14 0.1(3) . . . . ?
C16 N5 C13 C14 176.7(3) . . . . ?
N5 C13 C14 N6 0.1(3) . . . . ?
C15 N6 C14 C13 -0.3(3) . . . . ?
C17 N6 C14 C13 -174.4(3) . . . . ?
C13 N5 C15 N6 -0.3(3) . . . . ?
C16 N5 C15 N6 -176.9(3) . . . . ?
C14 N6 C15 N5 0.3(3) . . . . ?
C17 N6 C15 N5 174.5(3) . . . . ?
C15 N6 C17 C18 -88.5(4) . . . . ?
C14 N6 C17 C18 84.7(4) . . . . ?
N7C C19 C20 N8C -12.3(13) . . . . ?
N7B C19 C20 N8B 10.6(10) . . . . ?
N7 C19 C20 N8 0.0(9) . . . . ?
N8 C21 N7 C19 -0.4(14) . . . . ?
N8 C21 N7 C22 179.0(11) . . . . ?
C20 C19 N7 C21 0.2(11) . . . . ?
C20 C19 N7 C22 -179.2(10) . . . . ?
N7 C21 N8 C20 0.4(13) . . . . ?
N7 C21 N8 C23 179.9(10) . . . . ?
C19 C20 N8 C21 -0.3(10) . . . . ?
C19 C20 N8 C23 -179.7(11) . . . . ?
C21 N8 C23 C24 -109.5(16) . . . . ?
C20 N8 C23 C24 69.9(19) . . . . ?
N8B C21 N7B C19 0.8(15) . . . . ?
N8B C21 N7B C23B 176.1(12) . . . . ?
C20 C19 N7B C21 -7.2(13) . . . . ?
C20 C19 N7B C23B 178.0(13) . . . . ?
N7B C21 N8B C20 5.8(15) . . . . ?
N7B C21 N8B C22B -176.8(13) . . . . ?
C19 C20 N8B C21 -10.2(11) . . . . ?
C19 C20 N8B C22B 172.0(11) . . . . ?
C21 N7B C23B C24B -109.1(19) . . . . ?
C19 N7B C23B C24B 65(2) . . . . ?
N8C C21 N7C C19 -2(2) . . . . ?
N8C C21 N7C C22C -178.7(17) . . . . ?
C20 C19 N7C C21 8.9(19) . . . . ?
C20 C19 N7C C22C -173.9(14) . . . . ?
N7C C21 N8C C20 -6(2) . . . . ?
N7C C21 N8C C23C 173.2(15) . . . . ?
C19 C20 N8C C21 11.2(14) . . . . ?
C19 C20 N8C C23C -167.8(14) . . . . ?
C21 N8C C23C C24C 101(2) . . . . ?
C20 N8C C23C C24C -80(2) . . . . ?

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
_geom_hbond_publ_flag
C1 H1A Cl5 0.95 2.77 3.689(3) 162.6 . yes
C2 H2A Cl2 0.95 2.90 3.822(3) 164.1 5_766 yes
C3 H3A Cl1 0.95 2.71 3.540(3) 146.0 7_666 yes
C4 H4B Cl1 0.98 2.72 3.649(3) 157.4 7_666 yes
C4 H4C Cl4 0.98 2.78 3.695(3) 156.0 1_556 yes
C5 H5B Cl6 0.99 2.82 3.682(3) 146.3 . yes
C8 H8A Cl7 0.95 2.81 3.664(3) 150.3 4_565 yes
C9 H9A Cl6 0.95 2.57 3.408(3) 147.3 8_656 yes
C10 H10A Cl5 0.98 2.71 3.653(4) 162.3 4_565 yes
C10 H10B Cl2 0.98 2.85 3.625(3) 136.1 8_656 yes
C10 H10C Cl2 0.98 2.81 3.406(4) 120.1 4_565 yes
C11 H11A Cl7 0.99 2.72 3.661(4) 158.2 . yes
C11 H11B Cl10 0.99 2.77 3.596(3) 141.5 3_655 yes
C13 H13A Cl1 0.95 2.97 3.735(3) 138.8 4_566 yes
C13 H13A Cl7 0.95 2.87 3.474(3) 122.4 4_566 yes
C15 H15A Cl4 0.95 2.85 3.423(3) 119.7 8_656 yes
C15 H15A Cl6 0.95 2.81 3.654(3) 148.9 8_656 yes
C16 H16A Cl1 0.98 2.91 3.688(4) 136.5 4_566 yes
C16 H16B Cl2 0.98 2.72 3.493(3) 136.0 4_566 yes
C16 H16C Cl2 0.98 2.65 3.604(4) 163.5 8_656 yes
C17 H17A Cl10 0.99 2.86 3.441(3) 117.9 . yes
C17 H17A Cl10 0.99 2.84 3.683(3) 143.3 3_655 yes
C20 H20A^a Cl3 0.95 2.76 3.645(4) 154.9 8_656 yes
C20 H20A^a Cl6 0.95 2.82 3.384(4) 118.9 8_656 yes
C21 H21A^a Cl4 0.95 2.57 3.406(4) 147.2 1_556 yes
C22^a H22A^a Cl5 0.98 2.84 3.74(2) 152.8 . yes
C22^a H22B^a Cl2 0.98 2.79 3.519(15) 131.4 5_766 yes
C23^a H23B^a Cl3 0.99 2.79 3.61(2) 139.7 1_556 yes
C24^a H24C^a Cl3 0.98 2.98 3.867(13) 150.4 8_656 yes
C22B^b H22D^b Cl4 0.98 2.83 3.81(3) 173.1 8_656 yes
C23B^b H23C^b Cl5 0.99 2.89 3.68(3) 137.9 . yes
C23B^b H23D^b Cl2 0.99 2.85 3.466(14) 121.3 5_766 yes
C22C^c H22H^c Cl5 0.98 2.79 3.70(5) 155.6 . yes
C22C^c H22I^c Cl2 0.98 2.82 3.69(4) 147.2 5_766 yes
C24C^c H24G^c Cl3 0.98 2.99 3.46(2) 111.1 1_556 yes
C24C^c H24H^c Cl4 0.98 2.52 3.45(3) 158.5 8_656 yes

_refine_diff_density_max         1.283
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.128

