# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2341218'
loop_
_audit_author_name
_audit_author_address
'Yi Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, 3(C6 H9 N2 O2)'
_chemical_formula_sum            'C18 H27 Cl6 N6 O6 Sb'
_chemical_formula_weight         757.90
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7233(11)
_cell_length_b                   8.7393(3)
_cell_length_c                   17.6064(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.637(6)
_cell_angle_gamma                90
_cell_volume                     2898.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      3.5220
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.76762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21223
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5311
_reflns_number_total             6242
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.6523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O5-H5 = O3-H3 = O1-H1
 0.82 with sigma of 0.01
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C7(H7A), C8(H8A), C9(H9A), C13(H13A), C14(H14A),
 C15(H15A)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.20389(2) 0.04688(2) 0.28989(2) 0.01151(6) Uani 1 1 d . . . . .
Cl1 Cl 0.11184(4) 0.24375(7) 0.20457(4) 0.01932(14) Uani 1 1 d . . . . .
Cl2 Cl 0.14027(4) -0.15036(7) 0.19204(4) 0.01793(14) Uani 1 1 d . . . . .
Cl3 Cl 0.27126(3) 0.10537(7) 0.19377(4) 0.01632(13) Uani 1 1 d . . . . .
Cl4 Cl 0.12773(3) -0.03022(7) 0.36861(4) 0.01702(14) Uani 1 1 d . . . . .
Cl5 Cl 0.31244(4) -0.15656(7) 0.36548(4) 0.01832(14) Uani 1 1 d . . . . .
Cl6 Cl 0.28879(4) 0.30174(7) 0.43832(4) 0.02066(15) Uani 1 1 d . . . . .
O1 O 0.09888(11) 0.0044(2) 0.54718(12) 0.0198(4) Uani 1 1 d D . . . .
H1 H 0.0645(11) -0.047(3) 0.543(2) 0.037(10) Uiso 1 1 d D . . . .
O2 O 0.01216(10) 0.1681(2) 0.47034(12) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.06828(11) 0.5311(2) 0.35842(13) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.10649(11) 0.3762(2) 0.46344(13) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.05568(14) 0.5994(3) 0.42135(17) 0.0194(6) Uani 1 1 d . . . . .
H1A H 0.034388 0.696636 0.418976 0.023 Uiso 1 1 calc R U . . .
C2 C 0.07920(15) 0.5026(3) 0.48711(17) 0.0190(6) Uani 1 1 d . . . . .
H2A H 0.077350 0.518316 0.539557 0.023 Uiso 1 1 calc R U . . .
C3 C 0.09858(14) 0.3969(3) 0.38520(16) 0.0158(5) Uani 1 1 d . . . . .
H3A H 0.112466 0.326562 0.353661 0.019 Uiso 1 1 calc R U . . .
C4 C 0.05062(16) 0.5964(3) 0.27530(16) 0.0216(6) Uani 1 1 d . . . . .
H4A H 0.073464 0.535951 0.246488 0.032 Uiso 1 1 calc R U . . .
H4B H 0.067580 0.702276 0.281102 0.032 Uiso 1 1 calc R U . . .
H4C H -0.000959 0.594478 0.242805 0.032 Uiso 1 1 calc R U . . .
C5 C 0.13417(14) 0.2385(3) 0.51304(16) 0.0169(6) Uani 1 1 d . . . . .
H5A H 0.162293 0.267067 0.572176 0.020 Uiso 1 1 calc R U . . .
H5B H 0.165954 0.184340 0.492823 0.020 Uiso 1 1 calc R U . . .
C6 C 0.07434(15) 0.1338(3) 0.50691(16) 0.0182(6) Uani 1 1 d . . . . .
O3 O 0.38436(10) 0.46303(19) 0.60392(11) 0.0167(4) Uani 1 1 d D . . . .
H3 H 0.3670(16) 0.401(3) 0.5659(14) 0.033(9) Uiso 1 1 d D . . . .
O4 O 0.42680(10) 0.24899(19) 0.67884(11) 0.0181(4) Uani 1 1 d . . . . .
N3 N 0.49155(11) 0.3156(2) 0.94623(13) 0.0146(5) Uani 1 1 d . . . . .
N4 N 0.47591(11) 0.4118(2) 0.82686(13) 0.0143(5) Uani 1 1 d . . . . .
C7 C 0.55117(14) 0.2824(3) 0.93330(16) 0.0194(6) Uani 1 1 d . . . . .
H7A H 0.591639 0.227184 0.970048 0.023 Uiso 1 1 calc R U . . .
C8 C 0.54151(14) 0.3426(3) 0.85904(16) 0.0189(6) Uani 1 1 d . . . . .
H8A H 0.573875 0.338251 0.833599 0.023 Uiso 1 1 calc R U . . .
C9 C 0.44615(14) 0.3924(3) 0.88042(16) 0.0155(5) Uani 1 1 d . . . . .
H9A H 0.400456 0.427389 0.872834 0.019 Uiso 1 1 calc R U . . .
C10 C 0.48128(15) 0.2722(3) 1.02077(16) 0.0213(6) Uani 1 1 d . . . . .
H10A H 0.439280 0.324395 1.020358 0.032 Uiso 1 1 calc R U . . .
H10B H 0.523141 0.301964 1.070879 0.032 Uiso 1 1 calc R U . . .
H10C H 0.474551 0.161237 1.020962 0.032 Uiso 1 1 calc R U . . .
C11 C 0.44450(14) 0.4940(3) 0.74774(15) 0.0164(5) Uani 1 1 d . . . . .
H11A H 0.480334 0.563725 0.743097 0.020 Uiso 1 1 calc R U . . .
H11B H 0.404363 0.556916 0.746519 0.020 Uiso 1 1 calc R U . . .
C12 C 0.41819(13) 0.3852(3) 0.67413(16) 0.0148(5) Uani 1 1 d . . . . .
O5 O 0.39056(11) 0.4766(2) 0.39034(12) 0.0229(4) Uani 1 1 d D . . . .
H5 H 0.3567(14) 0.439(4) 0.396(2) 0.060(13) Uiso 1 1 d D . . . .
O6 O 0.41647(10) 0.5887(2) 0.29450(11) 0.0228(4) Uani 1 1 d . . . . .
N5 N 0.26547(11) 0.7033(2) 0.06379(13) 0.0135(4) Uani 1 1 d . . . . .
N6 N 0.28313(11) 0.5604(2) 0.17037(13) 0.0136(4) Uani 1 1 d . . . . .
C13 C 0.28163(13) 0.5580(3) 0.04505(16) 0.0141(5) Uani 1 1 d . . . . .
H13A H 0.284194 0.526896 -0.005314 0.017 Uiso 1 1 calc R U . . .
C14 C 0.29301(14) 0.4697(3) 0.11220(16) 0.0140(5) Uani 1 1 d . . . . .
H14A H 0.305518 0.364420 0.118244 0.017 Uiso 1 1 calc R U . . .
C15 C 0.26709(14) 0.7017(3) 0.13947(16) 0.0163(6) Uani 1 1 d . . . . .
H15A H 0.258301 0.786921 0.167317 0.020 Uiso 1 1 calc R U . . .
C16 C 0.24434(15) 0.8337(3) 0.00583(17) 0.0198(6) Uani 1 1 d . . . . .
H16A H 0.242517 0.926587 0.036055 0.030 Uiso 1 1 calc R U . . .
H16B H 0.197388 0.814094 -0.039124 0.030 Uiso 1 1 calc R U . . .
H16C H 0.279019 0.847376 -0.018082 0.030 Uiso 1 1 calc R U . . .
C17 C 0.29517(15) 0.5129(3) 0.25421(16) 0.0183(6) Uani 1 1 d . . . . .
H17A H 0.280690 0.404718 0.253213 0.022 Uiso 1 1 calc R U . . .
H17B H 0.265678 0.575894 0.274216 0.022 Uiso 1 1 calc R U . . .
C18 C 0.37267(15) 0.5301(3) 0.31365(16) 0.0171(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.5430(6) . ?
Sb1 Cl2 2.4050(6) . ?
Sb1 Cl3 2.6540(6) . ?
Sb1 Cl4 2.5866(6) . ?
Sb1 Cl5 2.7379(6) . ?
Sb1 Cl6 3.3245(7) . ?
O1 H1 0.818(10) . ?
O1 C6 1.319(3) . ?
O2 C6 1.214(3) . ?
N1 C1 1.376(3) . ?
N1 C3 1.321(3) . ?
N1 C4 1.468(3) . ?
N2 C2 1.382(3) . ?
N2 C3 1.330(3) . ?
N2 C5 1.457(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.351(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(4) . ?
O3 H3 0.818(10) . ?
O3 C12 1.327(3) . ?
O4 C12 1.201(3) . ?
N3 C7 1.377(3) . ?
N3 C9 1.330(3) . ?
N3 C10 1.464(3) . ?
N4 C8 1.375(3) . ?
N4 C9 1.335(3) . ?
N4 C11 1.458(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.345(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(3) . ?
O5 H5 0.816(10) . ?
O5 C18 1.327(3) . ?
O6 C18 1.206(3) . ?
N5 C13 1.387(3) . ?
N5 C15 1.319(3) . ?
N5 C16 1.470(3) . ?
N6 C14 1.376(3) . ?
N6 C15 1.334(3) . ?
N6 C17 1.451(3) . ?
C13 H13A 0.9500 . ?
C13 C14 1.348(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.515(4) . ?

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 Cl3 87.57(2) . . ?
Cl1 Sb1 Cl4 91.01(2) . . ?
Cl1 Sb1 Cl5 171.30(2) . . ?
Cl1 Sb1 Cl6 91.83(2) . . ?
Cl2 Sb1 Cl1 90.55(2) . . ?
Cl2 Sb1 Cl3 87.61(2) . . ?
Cl2 Sb1 Cl4 85.55(2) . . ?
Cl2 Sb1 Cl5 88.67(2) . . ?
Cl2 Sb1 Cl6 174.710(19) . . ?
Cl3 Sb1 Cl5 83.743(19) . . ?
Cl3 Sb1 Cl6 97.210(18) . . ?
Cl4 Sb1 Cl3 173.00(2) . . ?
Cl4 Sb1 Cl5 97.56(2) . . ?
Cl4 Sb1 Cl6 89.685(19) . . ?
Cl5 Sb1 Cl6 89.692(19) . . ?
C6 O1 H1 107(2) . . ?
C1 N1 C4 125.6(2) . . ?
C3 N1 C1 108.6(2) . . ?
C3 N1 C4 125.8(2) . . ?
C2 N2 C5 126.0(2) . . ?
C3 N2 C2 108.3(2) . . ?
C3 N2 C5 125.5(2) . . ?
N1 C1 H1A 126.4 . . ?
C2 C1 N1 107.3(2) . . ?
C2 C1 H1A 126.4 . . ?
N2 C2 H2A 126.6 . . ?
C1 C2 N2 106.8(2) . . ?
C1 C2 H2A 126.6 . . ?
N1 C3 N2 109.0(2) . . ?
N1 C3 H3A 125.5 . . ?
N2 C3 H3A 125.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 C6 110.6(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
O1 C6 C5 111.1(2) . . ?
O2 C6 O1 125.7(2) . . ?
O2 C6 C5 123.2(2) . . ?
C12 O3 H3 108(2) . . ?
C7 N3 C10 124.7(2) . . ?
C9 N3 C7 108.6(2) . . ?
C9 N3 C10 126.7(2) . . ?
C8 N4 C11 125.5(2) . . ?
C9 N4 C8 108.8(2) . . ?
C9 N4 C11 125.7(2) . . ?
N3 C7 H7A 126.3 . . ?
C8 C7 N3 107.3(2) . . ?
C8 C7 H7A 126.3 . . ?
N4 C8 H8A 126.5 . . ?
C7 C8 N4 107.1(2) . . ?
C7 C8 H8A 126.5 . . ?
N3 C9 N4 108.2(2) . . ?
N3 C9 H9A 125.9 . . ?
N4 C9 H9A 125.9 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
N4 C11 C12 111.5(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
O3 C12 C11 109.7(2) . . ?
O4 C12 O3 125.3(2) . . ?
O4 C12 C11 125.0(2) . . ?
C18 O5 H5 112(3) . . ?
C13 N5 C16 125.2(2) . . ?
C15 N5 C13 108.9(2) . . ?
C15 N5 C16 125.7(2) . . ?
C14 N6 C17 125.2(2) . . ?
C15 N6 C14 108.6(2) . . ?
C15 N6 C17 126.0(2) . . ?
N5 C13 H13A 126.7 . . ?
C14 C13 N5 106.7(2) . . ?
C14 C13 H13A 126.7 . . ?
N6 C14 H14A 126.4 . . ?
C13 C14 N6 107.3(2) . . ?
C13 C14 H14A 126.4 . . ?
N5 C15 N6 108.6(2) . . ?
N5 C15 H15A 125.7 . . ?
N6 C15 H15A 125.7 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 C18 110.9(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
O5 C18 C17 115.7(2) . . ?
O6 C18 O5 120.7(3) . . ?
O6 C18 C17 123.6(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
O1 H1 O2 0.818(10) 1.841(10) 2.659(3) 178(3) 3_556 yes
C1 H1A Cl1 0.95 2.93 3.484(3) 118.4 2 yes
C2 H2A Cl2 0.95 2.71 3.533(3) 145.9 4_566 yes
C3 H3A Cl1 0.95 2.72 3.565(3) 148.9 . yes
C4 H4A Cl1 0.98 2.86 3.738(3) 149.4 . yes
C4 H4B Cl2 0.98 2.89 3.573(3) 127.5 1_565 yes
C4 H4B Cl4 0.98 2.79 3.703(3) 155.0 1_565 yes
C4 H4C Cl4 0.98 2.76 3.674(3) 154.6 2 yes
C5 H5A Cl1 0.99 2.93 3.593(3) 125.5 4_566 yes
C5 H5A Cl3 0.99 2.63 3.539(3) 153.3 4_566 yes
C5 H5B Cl4 0.99 2.74 3.423(3) 126.9 . yes
O3 H3 Cl6 0.818(10) 2.322(15) 3.0977(19) 159(3) . yes
C7 H7A Cl5 0.95 2.93 3.532(3) 122.7 2_656 yes
C8 H8A O6 0.95 2.43 3.223(3) 140.7 3_666 yes
C9 H9A Cl5 0.95 2.68 3.531(3) 150.1 4_566 yes
C10 H10C O5 0.98 2.54 3.153(3) 120.8 4_566 yes
C11 H11A O4 0.99 2.45 3.298(3) 143.2 2_656 yes
C11 H11B Cl3 0.99 2.89 3.421(3) 114.5 4_566 yes
O5 H5 Cl6 0.816(10) 2.205(15) 2.997(2) 164(4) . yes
C13 H13A Cl5 0.95 2.81 3.582(3) 138.7 4_565 yes
C14 H14A Cl3 0.95 2.86 3.598(2) 135.2 . yes
C14 H14A O4 0.95 2.49 3.163(3) 127.8 4_565 yes
C15 H15A Cl2 0.95 2.71 3.386(3) 128.4 1_565 yes
C15 H15A Cl3 0.95 2.82 3.646(3) 146.6 1_565 yes
C16 H16B Cl4 0.98 2.99 3.721(3) 132.6 4_565 yes
C16 H16C Cl5 0.98 2.94 3.661(3) 131.2 4_565 yes
C17 H17A Cl3 0.99 2.79 3.691(3) 151.0 . yes
C17 H17B Cl5 0.99 2.77 3.424(3) 123.8 1_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 0.4(3) . . . . ?
N2 C5 C6 O1 176.0(2) . . . . ?
N2 C5 C6 O2 -5.1(3) . . . . ?
C1 N1 C3 N2 -0.4(3) . . . . ?
C2 N2 C3 N1 0.7(3) . . . . ?
C2 N2 C5 C6 80.3(3) . . . . ?
C3 N1 C1 C2 0.0(3) . . . . ?
C3 N2 C2 C1 -0.7(3) . . . . ?
C3 N2 C5 C6 -94.6(3) . . . . ?
C4 N1 C1 C2 179.7(2) . . . . ?
C4 N1 C3 N2 179.9(2) . . . . ?
C5 N2 C2 C1 -176.3(2) . . . . ?
C5 N2 C3 N1 176.3(2) . . . . ?
N3 C7 C8 N4 -0.2(3) . . . . ?
N4 C11 C12 O3 174.4(2) . . . . ?
N4 C11 C12 O4 -5.6(4) . . . . ?
C7 N3 C9 N4 -1.3(3) . . . . ?
C8 N4 C9 N3 1.2(3) . . . . ?
C8 N4 C11 C12 75.1(3) . . . . ?
C9 N3 C7 C8 1.0(3) . . . . ?
C9 N4 C8 C7 -0.6(3) . . . . ?
C9 N4 C11 C12 -105.6(3) . . . . ?
C10 N3 C7 C8 -179.0(2) . . . . ?
C10 N3 C9 N4 178.6(2) . . . . ?
C11 N4 C8 C7 178.8(2) . . . . ?
C11 N4 C9 N3 -178.2(2) . . . . ?
N5 C13 C14 N6 0.6(3) . . . . ?
N6 C17 C18 O5 -174.1(2) . . . . ?
N6 C17 C18 O6 6.3(3) . . . . ?
C13 N5 C15 N6 -0.5(3) . . . . ?
C14 N6 C15 N5 0.9(3) . . . . ?
C14 N6 C17 C18 84.1(3) . . . . ?
C15 N5 C13 C14 0.0(3) . . . . ?
C15 N6 C14 C13 -0.9(3) . . . . ?
C15 N6 C17 C18 -89.4(3) . . . . ?
C16 N5 C13 C14 -175.5(2) . . . . ?
C16 N5 C15 N6 174.9(2) . . . . ?
C17 N6 C14 C13 -175.3(2) . . . . ?
C17 N6 C15 N5 175.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2344297'
loop_
_audit_author_name
_audit_author_address
'Yi Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, 3(C12 H17 N4 O4)'
_chemical_formula_sum            'C36 H51 Cl6 N12 O12 Sb'
_chemical_formula_weight         1178.34
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.8818(4)
_cell_length_b                   21.8818(4)
_cell_length_c                   8.6170(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3573.16(18)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      3.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6917
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         3.699
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1628
_reflns_number_total             1902
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.005
_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)+(0.0330P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1
 0.82 with sigma of 0.01
2. Others
 Fixed Sof: H1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.000000 0.000000 0.500000 0.01081(11) Uani 1 6 d S T P . .
Cl1 Cl 0.04427(3) 0.11478(3) 0.32780(6) 0.01744(14) Uani 1 1 d . . . . .
O1 O 0.30547(9) 0.17878(9) 0.55605(17) 0.0173(4) Uani 1 1 d D . . . .
H1 H 0.326(3) 0.175(3) 0.631(4) 0.021 Uiso 0.5 1 d D U P . .
O2 O 0.27583(8) 0.24022(8) 0.71886(17) 0.0164(3) Uani 1 1 d . . . . .
N1 N 0.23098(10) 0.13117(10) 0.1184(2) 0.0135(4) Uani 1 1 d . . . . .
N2 N 0.24190(9) 0.19911(9) 0.31073(19) 0.0112(4) Uani 1 1 d . . . . .
C1 C 0.28626(12) 0.19735(12) 0.0832(2) 0.0162(5) Uani 1 1 d . . . . .
H1A H 0.314020 0.210613 -0.008591 0.019 Uiso 1 1 calc R U . . .
C2 C 0.29343(12) 0.23988(12) 0.2044(2) 0.0147(5) Uani 1 1 d . . . . .
H2A H 0.327485 0.288525 0.214313 0.018 Uiso 1 1 calc R U . . .
C3 C 0.20512(11) 0.13326(12) 0.2574(2) 0.0130(4) Uani 1 1 d . . . . .
H3A H 0.167141 0.094585 0.309142 0.016 Uiso 1 1 calc R U . . .
C4 C 0.20422(13) 0.06800(13) 0.0207(3) 0.0218(5) Uani 1 1 d . . . . .
H4A H 0.159404 0.057947 -0.026551 0.033 Uiso 1 1 calc R U . . .
H4B H 0.196776 0.027770 0.084537 0.033 Uiso 1 1 calc R U . . .
H4C H 0.238607 0.076103 -0.061001 0.033 Uiso 1 1 calc R U . . .
C5 C 0.23155(12) 0.22209(12) 0.4629(2) 0.0134(4) Uani 1 1 d . . . . .
H5A H 0.180843 0.194662 0.490053 0.016 Uiso 1 1 calc R U . . .
H5B H 0.244818 0.272413 0.456492 0.016 Uiso 1 1 calc R U . . .
C6 C 0.27423(11) 0.21334(11) 0.5918(2) 0.0129(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.6486(5) 2 ?
Sb1 Cl1 2.6486(5) 10_556 ?
Sb1 Cl1 2.6486(5) 12_556 ?
Sb1 Cl1 2.6487(5) . ?
Sb1 Cl1 2.6487(5) 3 ?
Sb1 Cl1 2.6487(5) 11_556 ?
O1 H1 0.817(10) . ?
O1 C6 1.285(3) . ?
O2 C6 1.235(3) . ?
N1 C1 1.379(3) . ?
N1 C3 1.335(3) . ?
N1 C4 1.467(3) . ?
N2 C2 1.378(3) . ?
N2 C3 1.332(3) . ?
N2 C5 1.462(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.355(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(3) . ?

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 88.327(17) 2 12_556 ?
Cl1 Sb1 Cl1 88.326(17) 11_556 3 ?
Cl1 Sb1 Cl1 91.674(17) 2 3 ?
Cl1 Sb1 Cl1 88.327(17) 10_556 3 ?
Cl1 Sb1 Cl1 91.674(17) 10_556 11_556 ?
Cl1 Sb1 Cl1 88.326(17) 11_556 . ?
Cl1 Sb1 Cl1 180.0 2 11_556 ?
Cl1 Sb1 Cl1 88.327(17) 2 10_556 ?
Cl1 Sb1 Cl1 91.673(17) 12_556 11_556 ?
Cl1 Sb1 Cl1 91.673(17) 2 . ?
Cl1 Sb1 Cl1 91.674(17) 3 . ?
Cl1 Sb1 Cl1 91.673(17) 12_556 10_556 ?
Cl1 Sb1 Cl1 88.326(17) 12_556 . ?
Cl1 Sb1 Cl1 180.00(2) 12_556 3 ?
Cl1 Sb1 Cl1 180.0 10_556 . ?
C6 O1 H1 110(4) . . ?
C1 N1 C4 126.20(19) . . ?
C3 N1 C1 109.01(18) . . ?
C3 N1 C4 124.79(19) . . ?
C2 N2 C5 126.20(18) . . ?
C3 N2 C2 109.08(18) . . ?
C3 N2 C5 124.59(18) . . ?
N1 C1 H1A 126.5 . . ?
C2 C1 N1 106.92(19) . . ?
C2 C1 H1A 126.5 . . ?
N2 C2 H2A 126.5 . . ?
C1 C2 N2 106.95(19) . . ?
C1 C2 H2A 126.5 . . ?
N1 C3 H3A 126.0 . . ?
N2 C3 N1 108.02(19) . . ?
N2 C3 H3A 126.0 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
N2 C5 C6 113.59(17) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
O1 C6 C5 116.07(18) . . ?
O2 C6 O1 126.6(2) . . ?
O2 C6 C5 117.36(19) . . ?

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
O1 H1 O1 0.817(10) 1.648(14) 2.459(3) 171(6) 13_556
C2 H2A O2 0.95 2.43 3.154(3) 132.4 5_554
C3 H3A Cl1 0.95 2.94 3.391(2) 110.5 .
C3 H3A Cl1 0.95 2.70 3.563(2) 150.9 3
C4 H4A Cl1 0.98 2.83 3.600(2) 135.5 11
C5 H5A Cl1 0.99 2.95 3.747(2) 138.0 .
C5 H5A Cl1 0.99 2.83 3.508(2) 126.4 11_556
C5 H5B O2 0.99 2.33 3.291(3) 163.3 9_554

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -0.7(2) . . . . ?
N2 C5 C6 O1 -9.1(3) . . . . ?
N2 C5 C6 O2 170.43(19) . . . . ?
C1 N1 C3 N2 0.7(2) . . . . ?
C2 N2 C3 N1 -1.1(2) . . . . ?
C2 N2 C5 C6 -88.1(2) . . . . ?
C3 N1 C1 C2 0.0(2) . . . . ?
C3 N2 C2 C1 1.1(2) . . . . ?
C3 N2 C5 C6 87.4(2) . . . . ?
C4 N1 C1 C2 -179.9(2) . . . . ?
C4 N1 C3 N2 -179.43(19) . . . . ?
C5 N2 C2 C1 177.11(19) . . . . ?
C5 N2 C3 N1 -177.18(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2341219'
loop_
_audit_author_name
_audit_author_address
'Yi Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, 3(C8 H13 N2 O2)'
_chemical_formula_sum            'C24 H39 Cl6 N6 O6 Sb'
_chemical_formula_weight         842.06
_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 0.0033 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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.4908(3)
_cell_length_b                   16.2409(3)
_cell_length_c                   21.6024(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7189.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      3.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orenge
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5274
_reflns_number_total             6345
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     1068
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      1.305
_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)+213.9992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O6-C24 = O6B-C24B = C22-C23 = C22B-C23B = O5-C21 = O5B-C21B
 2.35 with sigma of 0.02
 H4B-H24E_$2
 2.2 with sigma of 0.01
 N5-C17 = N6-C18 = N5B-C17B = N6B-C18B = N5-C19 = N5B-C19B = N6-C19 = N6B-C19B
 1.35 with sigma of 0.02
 N5-C20 = N6-C21 = N5B-C20B = N6B-C21B
 1.42 with sigma of 0.02
 C17-C18 = C17B-C18B
 1.39 with sigma of 0.01
 C21-C22 \\sim C21B-C22B \\sim C23-C24 \\sim C23B-C24B
 with sigma of 0.01
 C22-O5 \\sim C22-O6 \\sim C22B-O5B \\sim C22B-O6B
 with sigma of 0.01
 O6-C23 \\sim O6B-C23B
 with sigma of 0.01
 O5-O6 \\sim O5B-O6B
 with sigma of 0.01
2. Rigid bond restraints
 O6, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim N5 \\sim N6 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim O5B \\sim O6B \\sim N5B \\sim N6B \\sim
C17B \\sim C18B \\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim C23B \\sim
C24B: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 3.8A
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O5B)=Sof(O6B)=Sof(N5B)=Sof(N6B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=Sof(H19A)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=
 Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(N5)=Sof(N6)=Sof(C17)=Sof(H17A)=Sof(C18)=Sof(H18A)=
 Sof(C19)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C13(H13A,H13B), C15(H15A,H15B), C21(H21A,H21B),
 C23(H23A,H23B), C21B(H21C,H21D), C23B(H23C,H23D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C9(H9A), C10(H10A), C11(H11A), C17(H17A),
 C18(H18A), C19(H19C), C17B(H17B), C18B(H18B), C19B(H19A)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C20B(H20D,H20E,H20F), C24B(H24D,H24E,
 H24F)
;
_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 0.38443(4) 0.25166(5) 0.51456(4) 0.0233(2) Uani 1 1 d . . . . .
Cl1 Cl 0.49055(18) 0.2843(2) 0.4360(2) 0.0429(10) Uani 1 1 d . . . . .
Cl2 Cl 0.35648(14) 0.12217(19) 0.45067(16) 0.0256(7) Uani 1 1 d . . . . .
Cl3 Cl 0.29418(15) 0.33879(19) 0.44736(15) 0.0263(7) Uani 1 1 d . . . . .
Cl4 Cl 0.29726(15) 0.20911(19) 0.59245(16) 0.0262(7) Uani 1 1 d . . . . .
Cl5 Cl 0.41142(16) 0.3873(2) 0.5836(2) 0.0383(9) Uani 1 1 d . . . . .
Cl6 Cl 0.46568(14) 0.17007(19) 0.58311(16) 0.0265(7) Uani 1 1 d . . . . .
O1 O 0.3656(5) 0.7837(6) 0.3416(5) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.3737(5) 0.8983(6) 0.4009(5) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.3987(5) 0.5591(7) 0.4358(6) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.3691(5) 0.6858(6) 0.4449(5) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.3314(6) 0.5606(9) 0.4293(6) 0.027(3) Uani 1 1 d . . . . .
H1A H 0.303751 0.514907 0.421250 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3133(6) 0.6387(9) 0.4365(6) 0.027(3) Uani 1 1 d . . . . .
H2A H 0.269692 0.658694 0.436009 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4194(7) 0.6352(8) 0.4434(8) 0.041(4) Uani 1 1 d . . . . .
H3A H 0.463825 0.651171 0.447171 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4396(8) 0.4847(9) 0.4339(11) 0.062(6) Uani 1 1 d . . . . .
H4A H 0.482806 0.498797 0.417544 0.093 Uiso 1 1 calc R U . . .
H4B H 0.419107 0.443524 0.407034 0.093 Uiso 1 1 calc DR U . . .
H4C H 0.444160 0.462271 0.475770 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3710(6) 0.7741(8) 0.4530(6) 0.027(3) Uani 1 1 d . . . . .
H5A H 0.411250 0.789695 0.475493 0.032 Uiso 1 1 calc R U . . .
H5B H 0.333077 0.791957 0.478087 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3695(6) 0.8170(8) 0.3904(6) 0.023(3) Uani 1 1 d . U . . .
C7 C 0.3742(7) 0.9498(8) 0.3445(7) 0.035(3) Uani 1 1 d . . . . .
H7A H 0.396642 0.920054 0.310680 0.042 Uiso 1 1 calc R U . . .
H7B H 0.398572 1.001371 0.352719 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3054(8) 0.9702(10) 0.3252(7) 0.040(4) Uani 1 1 d . . . . .
H8A H 0.306283 1.001673 0.286502 0.060 Uiso 1 1 calc R U . . .
H8B H 0.284298 1.002957 0.357582 0.060 Uiso 1 1 calc R U . . .
H8C H 0.280847 0.919054 0.318873 0.060 Uiso 1 1 calc R U . . .
O3 O 0.2204(5) -0.0155(7) 0.6664(5) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.1616(5) 0.0648(6) 0.5999(5) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.4154(5) -0.0702(6) 0.5838(6) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.3120(5) -0.0461(6) 0.5736(5) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.3818(6) -0.1424(8) 0.5968(7) 0.030(3) Uani 1 1 d . . . . .
H9A H 0.400814 -0.193761 0.607523 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3188(7) -0.1273(8) 0.5915(8) 0.035(4) Uani 1 1 d . . . . .
H10A H 0.284397 -0.165295 0.598672 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3713(6) -0.0122(8) 0.5691(7) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.380574 0.043070 0.557608 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4861(6) -0.0605(9) 0.5795(8) 0.035(4) Uani 1 1 d . . . . .
H12A H 0.497408 -0.002014 0.582598 0.052 Uiso 1 1 calc R U . . .
H12B H 0.501382 -0.082261 0.539772 0.052 Uiso 1 1 calc R U . . .
H12C H 0.507086 -0.090810 0.613375 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2513(7) -0.0029(8) 0.5590(6) 0.028(3) Uani 1 1 d . . . . .
H13A H 0.225685 -0.036346 0.529454 0.034 Uiso 1 1 calc R U . . .
H13B H 0.261915 0.050067 0.538664 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2108(6) 0.0136(8) 0.6152(7) 0.025(3) Uani 1 1 d . . . . .
C15 C 0.1152(6) 0.0863(9) 0.6464(7) 0.035(3) Uani 1 1 d . . . . .
H15A H 0.106406 0.037802 0.672915 0.041 Uiso 1 1 calc R U . . .
H15B H 0.073695 0.102805 0.626528 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1405(8) 0.1569(9) 0.6863(8) 0.043(4) Uani 1 1 d . . . . .
H16A H 0.106804 0.172919 0.716166 0.064 Uiso 1 1 calc R U . . .
H16B H 0.151131 0.203972 0.659818 0.064 Uiso 1 1 calc R U . . .
H16C H 0.179695 0.139034 0.708505 0.064 Uiso 1 1 calc R U . . .
O5 O 0.4773(11) 0.4620(12) 0.7507(10) 0.054(5) Uani 0.589(10) 1 d D U P A 1
O6 O 0.5781(8) 0.4410(12) 0.7068(9) 0.056(5) Uani 0.589(10) 1 d D U P A 1
N5 N 0.3419(10) 0.2865(14) 0.7658(9) 0.042(4) Uani 0.589(10) 1 d D U P A 1
N6 N 0.4433(10) 0.2990(15) 0.7394(13) 0.042(4) Uani 0.589(10) 1 d D U P A 1
C17 C 0.3792(12) 0.256(2) 0.8126(13) 0.048(6) Uani 0.589(10) 1 d D U P A 1
H17A H 0.363402 0.231202 0.849577 0.057 Uiso 0.589(10) 1 calc R U P A 1
C18 C 0.4444(12) 0.2668(16) 0.7970(11) 0.045(5) Uani 0.589(10) 1 d D U P A 1
H18A H 0.481638 0.254282 0.821481 0.054 Uiso 0.589(10) 1 calc R U P A 1
C19 C 0.3814(11) 0.3110(17) 0.7194(11) 0.042(5) Uani 0.589(10) 1 d D U P A 1
H19C H 0.368416 0.332496 0.680392 0.050 Uiso 0.589(10) 1 calc R U P A 1
C20 C 0.2729(12) 0.291(3) 0.758(2) 0.050(9) Uani 0.589(10) 1 d D U P A 1
H20A H 0.262798 0.310872 0.716413 0.075 Uiso 0.589(10) 1 calc R U P A 1
H20B H 0.254520 0.328683 0.788850 0.075 Uiso 0.589(10) 1 calc R U P A 1
H20C H 0.253977 0.235953 0.763800 0.075 Uiso 0.589(10) 1 calc R U P A 1
C21 C 0.5006(11) 0.3307(12) 0.7096(12) 0.045(5) Uani 0.589(10) 1 d D U P A 1
H21A H 0.492855 0.330260 0.664377 0.054 Uiso 0.589(10) 1 calc R U P A 1
H21B H 0.537050 0.292156 0.717916 0.054 Uiso 0.589(10) 1 calc R U P A 1
C22 C 0.5220(8) 0.4134(15) 0.7270(13) 0.050(5) Uani 0.589(10) 1 d D U P A 1
C23 C 0.6319(12) 0.4654(19) 0.7417(16) 0.074(7) Uani 0.589(10) 1 d D U P A 1
H23A H 0.669605 0.474236 0.713866 0.089 Uiso 0.589(10) 1 calc R U P A 1
H23B H 0.643526 0.420889 0.771068 0.089 Uiso 0.589(10) 1 calc R U P A 1
C24 C 0.6191(18) 0.5410(17) 0.7763(14) 0.074(9) Uani 0.589(10) 1 d D U P A 1
H24A H 0.600929 0.527104 0.816986 0.111 Uiso 0.589(10) 1 calc R U P A 1
H24B H 0.587761 0.574968 0.753448 0.111 Uiso 0.589(10) 1 calc R U P A 1
H24C H 0.659892 0.571572 0.781738 0.111 Uiso 0.589(10) 1 calc R U P A 1
O5B O 0.4399(13) 0.4381(16) 0.7582(13) 0.042(6) Uani 0.411(10) 1 d D U P A 2
O6B O 0.5454(11) 0.3939(15) 0.7452(13) 0.055(6) Uani 0.411(10) 1 d D U P A 2
N5B N 0.2820(17) 0.306(3) 0.764(2) 0.045(7) Uani 0.411(10) 1 d D U P A 2
N6B N 0.3870(14) 0.283(2) 0.7566(14) 0.046(5) Uani 0.411(10) 1 d D U P A 2
C17B C 0.2942(17) 0.249(2) 0.8089(16) 0.045(6) Uani 0.411(10) 1 d D U P A 2
H17B H 0.264343 0.221812 0.835337 0.054 Uiso 0.411(10) 1 calc R U P A 2
C18B C 0.3616(16) 0.243(3) 0.8061(18) 0.044(6) Uani 0.411(10) 1 d D U P A 2
H18B H 0.387058 0.213233 0.835480 0.053 Uiso 0.411(10) 1 calc R U P A 2
C19B C 0.3359(16) 0.320(2) 0.7294(17) 0.042(6) Uani 0.411(10) 1 d D U P A 2
H19A H 0.337276 0.351486 0.692204 0.050 Uiso 0.411(10) 1 calc R U P A 2
C20B C 0.2196(17) 0.337(3) 0.747(2) 0.052(9) Uani 0.411(10) 1 d D U P A 2
H20D H 0.196863 0.356701 0.783991 0.078 Uiso 0.411(10) 1 calc R U P A 2
H20E H 0.193990 0.292448 0.727891 0.078 Uiso 0.411(10) 1 calc R U P A 2
H20F H 0.224955 0.381848 0.717503 0.078 Uiso 0.411(10) 1 calc R U P A 2
C21B C 0.4533(17) 0.2966(17) 0.741(3) 0.046(6) Uani 0.411(10) 1 d D U P A 2
H21C H 0.458987 0.279929 0.697309 0.056 Uiso 0.411(10) 1 calc R U P A 2
H21D H 0.479729 0.258308 0.766354 0.056 Uiso 0.411(10) 1 calc R U P A 2
C22B C 0.4821(10) 0.3785(16) 0.7478(19) 0.049(5) Uani 0.411(10) 1 d D U P A 2
C23B C 0.5657(18) 0.472(2) 0.7641(16) 0.068(7) Uani 0.411(10) 1 d D U P A 2
H23C H 0.599957 0.465876 0.796063 0.081 Uiso 0.411(10) 1 calc R U P A 2
H23D H 0.528269 0.500859 0.783544 0.081 Uiso 0.411(10) 1 calc R U P A 2
C24B C 0.5911(16) 0.5234(17) 0.7143(14) 0.036(8) Uani 0.411(10) 1 d D U P A 2
H24D H 0.557862 0.563704 0.702021 0.055 Uiso 0.411(10) 1 calc R U P A 2
H24E H 0.602169 0.488705 0.678730 0.055 Uiso 0.411(10) 1 calc R U P A 2
H24F H 0.630207 0.552401 0.728606 0.055 Uiso 0.411(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.809(4) . ?
Sb1 Cl2 2.580(3) . ?
Sb1 Cl3 2.744(3) . ?
Sb1 Cl4 2.549(3) . ?
Sb1 Cl5 2.717(4) . ?
Sb1 Cl6 2.592(3) . ?
O1 C6 1.187(16) . ?
O2 C6 1.343(15) . ?
O2 C7 1.477(17) . ?
N1 C1 1.386(17) . ?
N1 C3 1.317(18) . ?
N1 C4 1.470(18) . ?
N2 C2 1.388(16) . ?
N2 C3 1.319(16) . ?
N2 C5 1.446(16) . ?
C1 H1A 0.9500 . ?
C1 C2 1.331(19) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.51(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C14 1.219(17) . ?
O4 C14 1.346(16) . ?
O4 C15 1.427(16) . ?
N3 C9 1.389(16) . ?
N3 C11 1.343(17) . ?
N3 C12 1.462(16) . ?
N4 C10 1.381(17) . ?
N4 C11 1.338(16) . ?
N4 C13 1.461(17) . ?
C9 H9A 0.9500 . ?
C9 C10 1.318(19) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.495(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.52(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5 C22 1.313(15) . ?
O6 C22 1.308(16) . ?
O6 C23 1.39(2) . ?
N5 C17 1.362(18) . ?
N5 C19 1.349(18) . ?
N5 C20 1.425(19) . ?
N6 C18 1.349(19) . ?
N6 C19 1.354(18) . ?
N6 C21 1.435(18) . ?
C17 H17A 0.9500 . ?
C17 C18 1.389(10) . ?
C18 H18A 0.9500 . ?
C19 H19C 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.46(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.46(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5B C22B 1.317(16) . ?
O6B C22B 1.322(15) . ?
O6B C23B 1.40(2) . ?
N5B C17B 1.35(2) . ?
N5B C19B 1.36(2) . ?
N5B C20B 1.42(2) . ?
N6B C18B 1.36(2) . ?
N6B C19B 1.344(19) . ?
N6B C21B 1.417(19) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.386(10) . ?
C18B H18B 0.9500 . ?
C19B H19A 0.9500 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.46(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.46(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 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 90.13(11) . . ?
Cl2 Sb1 Cl3 89.30(10) . . ?
Cl2 Sb1 Cl5 178.66(11) . . ?
Cl2 Sb1 Cl6 91.80(10) . . ?
Cl3 Sb1 Cl1 96.01(11) . . ?
Cl4 Sb1 Cl1 172.91(11) . . ?
Cl4 Sb1 Cl2 88.66(10) . . ?
Cl4 Sb1 Cl3 90.96(10) . . ?
Cl4 Sb1 Cl5 90.02(11) . . ?
Cl4 Sb1 Cl6 86.24(11) . . ?
Cl5 Sb1 Cl1 91.21(11) . . ?
Cl5 Sb1 Cl3 90.53(11) . . ?
Cl6 Sb1 Cl1 86.82(11) . . ?
Cl6 Sb1 Cl3 176.96(11) . . ?
Cl6 Sb1 Cl5 88.30(11) . . ?
C6 O2 C7 114.8(11) . . ?
C1 N1 C4 125.4(13) . . ?
C3 N1 C1 108.4(11) . . ?
C3 N1 C4 126.2(12) . . ?
C2 N2 C5 125.8(11) . . ?
C3 N2 C2 107.3(11) . . ?
C3 N2 C5 126.9(11) . . ?
N1 C1 H1A 126.8 . . ?
C2 C1 N1 106.5(12) . . ?
C2 C1 H1A 126.8 . . ?
N2 C2 H2A 126.0 . . ?
C1 C2 N2 108.0(11) . . ?
C1 C2 H2A 126.0 . . ?
N1 C3 N2 109.7(12) . . ?
N1 C3 H3A 125.2 . . ?
N2 C3 H3A 125.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
N2 C5 C6 110.2(11) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
O1 C6 O2 127.0(13) . . ?
O1 C6 C5 125.6(12) . . ?
O2 C6 C5 107.4(11) . . ?
O2 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
O2 C7 C8 110.2(11) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 O4 C15 118.5(11) . . ?
C9 N3 C12 126.5(11) . . ?
C11 N3 C9 107.9(11) . . ?
C11 N3 C12 125.2(11) . . ?
C10 N4 C13 127.2(11) . . ?
C11 N4 C10 108.7(11) . . ?
C11 N4 C13 124.0(11) . . ?
N3 C9 H9A 126.0 . . ?
C10 C9 N3 108.1(12) . . ?
C10 C9 H9A 126.0 . . ?
N4 C10 H10A 126.2 . . ?
C9 C10 N4 107.5(12) . . ?
C9 C10 H10A 126.2 . . ?
N3 C11 H11A 126.1 . . ?
N4 C11 N3 107.7(11) . . ?
N4 C11 H11A 126.1 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
N4 C13 C14 112.6(11) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O3 C14 O4 125.7(12) . . ?
O3 C14 C13 125.2(13) . . ?
O4 C14 C13 109.1(12) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 C16 110.8(11) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 O6 C23 128(2) . . ?
C17 N5 C20 131(3) . . ?
C19 N5 C17 109(2) . . ?
C19 N5 C20 120(3) . . ?
C18 N6 C19 111(2) . . ?
C18 N6 C21 123(2) . . ?
C19 N6 C21 125(2) . . ?
N5 C17 H17A 125.9 . . ?
N5 C17 C18 108(2) . . ?
C18 C17 H17A 125.9 . . ?
N6 C18 C17 105(2) . . ?
N6 C18 H18A 127.5 . . ?
C17 C18 H18A 127.5 . . ?
N5 C19 N6 106(2) . . ?
N5 C19 H19C 126.8 . . ?
N6 C19 H19C 126.8 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 108.0 . . ?
N6 C21 H21B 108.0 . . ?
N6 C21 C22 117.3(19) . . ?
H21A C21 H21B 107.2 . . ?
C22 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
O5 C22 C21 116.4(15) . . ?
O6 C22 O5 122.5(19) . . ?
O6 C22 C21 119.4(17) . . ?
O6 C23 H23A 109.2 . . ?
O6 C23 H23B 109.2 . . ?
O6 C23 C24 112(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22B O6B C23B 116.9(19) . . ?
C17B N5B C19B 111(3) . . ?
C17B N5B C20B 126(4) . . ?
C19B N5B C20B 122(3) . . ?
C18B N6B C21B 129(4) . . ?
C19B N6B C18B 105(3) . . ?
C19B N6B C21B 125(4) . . ?
N5B C17B H17B 129.0 . . ?
N5B C17B C18B 102(3) . . ?
C18B C17B H17B 129.0 . . ?
N6B C18B C17B 112(3) . . ?
N6B C18B H18B 123.9 . . ?
C17B C18B H18B 123.9 . . ?
N5B C19B H19A 125.9 . . ?
N6B C19B N5B 108(3) . . ?
N6B C19B H19A 125.9 . . ?
N5B C20B H20D 109.5 . . ?
N5B C20B H20E 109.5 . . ?
N5B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N6B C21B H21C 107.2 . . ?
N6B C21B H21D 107.2 . . ?
N6B C21B C22B 120(3) . . ?
H21C C21B H21D 106.9 . . ?
C22B C21B H21C 107.2 . . ?
C22B C21B H21D 107.2 . . ?
O5B C22B O6B 120.7(19) . . ?
O5B C22B C21B 114.9(17) . . ?
O6B C22B C21B 124(2) . . ?
O6B C23B H23C 108.7 . . ?
O6B C23B H23D 108.7 . . ?
O6B C23B C24B 114(2) . . ?
H23C C23B H23D 107.6 . . ?
C24B C23B H23C 108.7 . . ?
C24B C23B H23D 108.7 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
_geom_hbond_publ_flag
C1 H1A Cl3 0.95 2.92 3.703(14) 140.3 . yes
C2 H2A Cl2 0.95 2.67 3.502(13) 146.3 8_665 yes
C3 H3A Cl1 0.95 2.89 3.450(18) 119.0 5_666 yes
C3 H3A Cl5 0.95 2.71 3.534(14) 144.9 5_666 yes
C4 H4A Cl5 0.98 2.85 3.712(17) 147.3 5_666 yes
C4 H4C Cl5 0.98 2.71 3.65(2) 159.4 . yes
C5 H5A Cl6 0.99 2.90 3.554(14) 124.7 5_666 yes
C5 H5B Cl3 0.99 2.80 3.546(13) 133.0 8_665 yes
C7 H7B O5B 0.99 2.42 2.93(3) 111.7 7_575 yes
C9 H9A Cl1 0.95 2.83 3.558(13) 134.3 5_656 yes
C10 H10A Cl4 0.95 2.64 3.566(14) 164.5 8_655 yes
C11 H11A Cl2 0.95 2.69 3.376(14) 129.7 . yes
C11 H11A Cl6 0.95 2.76 3.548(13) 141.3 . yes
C12 H12A Cl6 0.98 2.87 3.769(15) 153.0 . yes
C13 H13A Cl3 0.99 2.72 3.647(14) 155.2 8_655 yes
C13 H13B Cl2 0.99 2.96 3.774(14) 140.7 . yes
C13 H13B Cl4 0.99 2.92 3.641(14) 130.2 . yes
C15 H15A O5B 0.99 2.63 3.59(3) 163.8 8_655 yes
C15 H15B Cl1 0.99 2.84 3.757(15) 153.6 4_456 yes
C17 H17A Cl3 0.95 2.79 3.72(3) 169.3 7_566 yes
C18 H18A Cl1 0.95 2.56 3.26(2) 130.4 7_566 yes
C19 H19C Cl5 0.95 2.44 3.24(2) 142.5 . yes
C21 H21A Cl5 0.99 2.59 3.41(3) 140.1 . yes
C17B H17B Cl3 0.95 2.68 3.32(3) 124.7 7_566 yes
C19B H19A Cl5 0.95 2.86 3.67(4) 145.0 . yes
C19B H19A O3 0.95 2.52 3.21(4) 129.0 8_665 yes
C20B H20F O3 0.98 2.29 3.21(4) 156.1 8_665 yes
C23B H23C N3 0.99 2.68 3.38(4) 127.9 3_656 yes
C24B H24E N1 0.98 2.59 3.52(4) 156.7 5_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 2.4(15) . . . . ?
N2 C5 C6 O1 1.7(19) . . . . ?
N2 C5 C6 O2 -177.8(10) . . . . ?
C1 N1 C3 N2 2.8(19) . . . . ?
C2 N2 C3 N1 -1.3(18) . . . . ?
C2 N2 C5 C6 -83.7(15) . . . . ?
C3 N1 C1 C2 -3.2(18) . . . . ?
C3 N2 C2 C1 -0.8(16) . . . . ?
C3 N2 C5 C6 95.5(17) . . . . ?
C4 N1 C1 C2 177.4(16) . . . . ?
C4 N1 C3 N2 -177.8(16) . . . . ?
C5 N2 C2 C1 178.5(12) . . . . ?
C5 N2 C3 N1 179.4(13) . . . . ?
C6 O2 C7 C8 87.5(14) . . . . ?
C7 O2 C6 O1 -1(2) . . . . ?
C7 O2 C6 C5 178.8(10) . . . . ?
N3 C9 C10 N4 1.6(18) . . . . ?
N4 C13 C14 O3 -10.8(19) . . . . ?
N4 C13 C14 O4 170.0(10) . . . . ?
C9 N3 C11 N4 1.0(16) . . . . ?
C10 N4 C11 N3 0.0(16) . . . . ?
C10 N4 C13 C14 71.6(17) . . . . ?
C11 N3 C9 C10 -1.6(17) . . . . ?
C11 N4 C10 C9 -1.0(17) . . . . ?
C11 N4 C13 C14 -111.1(14) . . . . ?
C12 N3 C9 C10 -174.9(15) . . . . ?
C12 N3 C11 N4 174.4(13) . . . . ?
C13 N4 C10 C9 176.7(13) . . . . ?
C13 N4 C11 N3 -177.8(12) . . . . ?
C14 O4 C15 C16 83.2(14) . . . . ?
C15 O4 C14 O3 -1.6(19) . . . . ?
C15 O4 C14 C13 177.6(11) . . . . ?
N5 C17 C18 N6 -4(4) . . . . ?
N6 C21 C22 O5 -23(4) . . . . ?
N6 C21 C22 O6 172(2) . . . . ?
C17 N5 C19 N6 -3(3) . . . . ?
C18 N6 C19 N5 1(3) . . . . ?
C18 N6 C21 C22 -80(3) . . . . ?
C19 N5 C17 C18 4(4) . . . . ?
C19 N6 C18 C17 2(4) . . . . ?
C19 N6 C21 C22 87(4) . . . . ?
C20 N5 C17 C18 180(3) . . . . ?
C20 N5 C19 N6 -179(3) . . . . ?
C21 N6 C18 C17 171(3) . . . . ?
C21 N6 C19 N5 -168(3) . . . . ?
C22 O6 C23 C24 -68(4) . . . . ?
C23 O6 C22 O5 76(4) . . . . ?
C23 O6 C22 C21 -119(3) . . . . ?
N5B C17B C18B N6B -9(6) . . . . ?
N6B C21B C22B O5B -11(7) . . . . ?
N6B C21B C22B O6B 167(4) . . . . ?
C17B N5B C19B N6B -9(6) . . . . ?
C18B N6B C19B N5B 3(5) . . . . ?
C18B N6B C21B C22B -107(6) . . . . ?
C19B N5B C17B C18B 11(6) . . . . ?
C19B N6B C18B C17B 4(5) . . . . ?
C19B N6B C21B C22B 61(7) . . . . ?
C20B N5B C17B C18B -180(6) . . . . ?
C20B N5B C19B N6B -179(5) . . . . ?
C21B N6B C18B C17B 174(4) . . . . ?
C21B N6B C19B N5B -167(4) . . . . ?
C22B O6B C23B C24B -112(4) . . . . ?
C23B O6B C22B O5B 10(5) . . . . ?
C23B O6B C22B C21B -168(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
