# 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_TMCP2SbCl5
_database_code_depnum_ccdc_archive 'CCDC 2324820'
loop_
_audit_author_name
_audit_author_address
dbw
;southeast university
China
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, 2(C6 H15 Cl N)'
_chemical_formula_sum            'C12 H30 Cl7 N2 Sb'
_chemical_formula_weight         572.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl Sb'
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'
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                   8.5967(4)
_cell_length_b                   31.8060(15)
_cell_length_c                   9.6375(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.487(6)
_cell_angle_gamma                90
_cell_volume                     2378.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7914
_cell_measurement_temperature    296.79(11)
_cell_measurement_theta_max      30.9060
_cell_measurement_theta_min      2.4210
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.762
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13288
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.79(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.762
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  32.00   0.50    1.79    --    4.67  38.00 -30.00   80
  2  ω     35.00  74.00   0.50    1.79    --    4.67  38.00 -30.00   78
  3  ω     -1.00  37.00   0.50    1.79    --    4.67  73.00  91.00   76
  4  ω     -8.00  34.00   0.50    1.79    --    4.67 -99.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503483000
_diffrn_orient_matrix_UB_12      0.0140290000
_diffrn_orient_matrix_UB_13      -0.0209822000
_diffrn_orient_matrix_UB_21      0.0030699000
_diffrn_orient_matrix_UB_22      -0.0149957000
_diffrn_orient_matrix_UB_23      -0.0532372000
_diffrn_orient_matrix_UB_31      -0.0762695000
_diffrn_orient_matrix_UB_32      0.0086737000
_diffrn_orient_matrix_UB_33      -0.0580704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4645
_reflns_number_total             5603
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.090
_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)+(0.0710P)²+4.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C11
 1.54 with sigma of 0.01
 C7-C10 \\sim C8-C10 \\sim C9-C10
 with sigma of 0.02
3. Rigid bond restraints
 C8, C9, C7, N2, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C8 \\sim Cl2 \\sim C12 \\sim C11 \\sim C10 \\sim N2 \\sim C9 \\sim C7: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.70125(4) 0.88611(2) 0.77560(3) 0.04526(11) Uani 1 1 d . . . . .
Cl3 Cl 0.78448(18) 0.92686(5) 1.04122(15) 0.0697(3) Uani 1 1 d . . . . .
Cl4 Cl 0.9468(2) 0.82929(5) 0.91617(19) 0.0790(4) Uani 1 1 d . . . . .
Cl5 Cl 0.6088(2) 0.84741(5) 0.52043(14) 0.0709(4) Uani 1 1 d . . . . .
Cl6 Cl 0.4519(2) 0.93740(6) 0.6389(2) 0.0894(5) Uani 1 1 d . . . . .
Cl7 Cl 0.5084(2) 0.84438(6) 0.83316(18) 0.0869(5) Uani 1 1 d . . . . .
Cl1 Cl 0.8969(2) 0.96033(7) 0.59330(19) 0.0976(6) Uani 1 1 d . . . . .
N1 N 1.3585(5) 0.93636(14) 1.1519(4) 0.0568(9) Uani 1 1 d . . . . .
C1 C 1.2441(9) 0.9516(4) 1.2203(8) 0.138(5) Uani 1 1 d . . . . .
H1A H 1.310176 0.955518 1.328887 0.207 Uiso 1 1 calc R U . . .
H1B H 1.154983 0.931269 1.202689 0.207 Uiso 1 1 calc R U . . .
H1C H 1.193084 0.977837 1.173737 0.207 Uiso 1 1 calc R U . . .
C2 C 1.5394(7) 0.9482(2) 1.2615(7) 0.0740(15) Uani 1 1 d . . . . .
H2A H 1.549291 0.978228 1.269184 0.111 Uiso 1 1 calc R U . . .
H2B H 1.618648 0.937299 1.224426 0.111 Uiso 1 1 calc R U . . .
H2C H 1.565656 0.936500 1.361031 0.111 Uiso 1 1 calc R U . . .
C3 C 1.3542(13) 0.8901(2) 1.1346(9) 0.121(4) Uani 1 1 d . . . . .
H3A H 1.410697 0.877307 1.234145 0.182 Uiso 1 1 calc R U . . .
H3B H 1.412456 0.882308 1.073001 0.182 Uiso 1 1 calc R U . . .
H3C H 1.236675 0.880799 1.085541 0.182 Uiso 1 1 calc R U . . .
C4 C 1.3201(6) 0.95665(18) 1.0007(6) 0.0624(12) Uani 1 1 d . . . . .
H4A H 1.404364 0.947230 0.965511 0.075 Uiso 1 1 calc R U . . .
H4B H 1.332521 0.986848 1.015194 0.075 Uiso 1 1 calc R U . . .
C5 C 1.1418(7) 0.9472(2) 0.8776(6) 0.0737(15) Uani 1 1 d . . . . .
H5A H 1.131885 0.917347 0.854759 0.088 Uiso 1 1 calc R U . . .
H5B H 1.056821 0.954472 0.914708 0.088 Uiso 1 1 calc R U . . .
C6 C 1.1071(7) 0.97146(19) 0.7347(6) 0.0658(13) Uani 1 1 d . . . . .
H6A H 1.190842 0.963924 0.696362 0.079 Uiso 1 1 calc R U . . .
H6B H 1.117965 1.001318 0.757319 0.079 Uiso 1 1 calc R U . . .
Cl2 Cl -0.5705(3) 0.78008(8) 0.1548(4) 0.1273(8) Uani 1 1 d . U . . .
N2 N 0.0140(10) 0.8183(3) 0.4026(11) 0.1200(11) Uani 1 1 d . U . . .
C7 C 0.0151(12) 0.8655(3) 0.4114(13) 0.1264(16) Uani 1 1 d D U . . .
H7A H 0.128960 0.875002 0.477909 0.190 Uiso 1 1 calc R U . . .
H7B H -0.064195 0.874487 0.451389 0.190 Uiso 1 1 calc R U . . .
H7C H -0.018859 0.877013 0.310495 0.190 Uiso 1 1 calc R U . . .
C8 C 0.1417(11) 0.8028(3) 0.3540(12) 0.1203(15) Uani 1 1 d D U . . .
H8A H 0.102336 0.807679 0.245866 0.180 Uiso 1 1 calc R U . . .
H8B H 0.158662 0.773236 0.374639 0.180 Uiso 1 1 calc R U . . .
H8C H 0.248643 0.817365 0.409539 0.180 Uiso 1 1 calc R U . . .
C9 C 0.0456(11) 0.8008(3) 0.5507(11) 0.1203(15) Uani 1 1 d D U . . .
H9A H 0.138514 0.815739 0.629897 0.180 Uiso 1 1 calc R U . . .
H9B H 0.075689 0.771643 0.553603 0.180 Uiso 1 1 calc R U . . .
H9C H -0.056506 0.803415 0.567165 0.180 Uiso 1 1 calc R U . . .
C10 C -0.1744(12) 0.8122(3) 0.2793(12) 0.1233(11) Uani 1 1 d D U . . .
H10A H -0.251862 0.823154 0.319780 0.148 Uiso 1 1 calc R U . . .
H10B H -0.190803 0.828825 0.189621 0.148 Uiso 1 1 calc R U . . .
C11 C -0.2225(12) 0.7693(3) 0.2312(12) 0.1256(11) Uani 1 1 d D U . . .
H11A H -0.192113 0.752317 0.322733 0.151 Uiso 1 1 calc R U . . .
H11B H -0.152607 0.759643 0.180886 0.151 Uiso 1 1 calc R U . . .
C12 C -0.4010(12) 0.7610(3) 0.1293(13) 0.1254(11) Uani 1 1 d . U . . .
H12A H -0.413710 0.730702 0.124047 0.150 Uiso 1 1 calc R U . . .
H12B H -0.417210 0.770204 0.027991 0.150 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 Cl3 2.6774(12) . ?
Sb1 Cl4 2.6640(14) . ?
Sb1 Cl5 2.5520(13) . ?
Sb1 Cl6 2.5619(15) . ?
Sb1 Cl7 2.3680(14) . ?
Cl1 C6 1.768(5) . ?
N1 C1 1.481(9) . ?
N1 C2 1.504(6) . ?
N1 C3 1.478(8) . ?
N1 C4 1.495(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.510(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.492(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
Cl2 C12 1.690(9) . ?
N2 C7 1.503(11) . ?
N2 C8 1.452(10) . ?
N2 C9 1.445(12) . ?
N2 C10 1.554(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.442(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.447(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
Cl4 Sb1 Cl3 90.85(5) . . ?
Cl5 Sb1 Cl3 177.62(5) . . ?
Cl5 Sb1 Cl4 90.74(5) . . ?
Cl5 Sb1 Cl6 88.10(5) . . ?
Cl6 Sb1 Cl3 90.22(5) . . ?
Cl6 Sb1 Cl4 176.60(6) . . ?
Cl7 Sb1 Cl3 88.47(5) . . ?
Cl7 Sb1 Cl4 88.97(7) . . ?
Cl7 Sb1 Cl5 89.79(6) . . ?
Cl7 Sb1 Cl6 87.83(7) . . ?
C1 N1 C2 106.8(5) . . ?
C1 N1 C4 112.5(5) . . ?
C3 N1 C1 112.7(7) . . ?
C3 N1 C2 107.2(5) . . ?
C3 N1 C4 109.6(5) . . ?
C4 N1 C2 107.8(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
N1 C4 C5 113.8(4) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.8(5) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
Cl1 C6 H6A 109.7 . . ?
Cl1 C6 H6B 109.7 . . ?
C5 C6 Cl1 109.9(4) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 N2 C10 98.4(7) . . ?
C8 N2 C7 111.6(7) . . ?
C8 N2 C10 113.3(7) . . ?
C9 N2 C7 109.5(8) . . ?
C9 N2 C8 110.0(8) . . ?
C9 N2 C10 113.5(7) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 N2 115.0(8) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 107.9 . . ?
C10 C11 H11B 107.9 . . ?
C10 C11 C12 117.6(9) . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
Cl2 C12 H12A 106.2 . . ?
Cl2 C12 H12B 106.2 . . ?
C11 C12 Cl2 124.4(8) . . ?
C11 C12 H12A 106.2 . . ?
C11 C12 H12B 106.2 . . ?
H12A C12 H12B 106.4 . . ?

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 174.9(5) . . . . ?
C1 N1 C4 C5 -63.1(7) . . . . ?
C2 N1 C4 C5 179.5(5) . . . . ?
C3 N1 C4 C5 63.1(7) . . . . ?
C4 C5 C6 Cl1 -179.3(4) . . . . ?
N2 C10 C11 C12 173.5(8) . . . . ?
C7 N2 C10 C11 176.2(9) . . . . ?
C8 N2 C10 C11 58.2(11) . . . . ?
C9 N2 C10 C11 -68.2(11) . . . . ?
C10 C11 C12 Cl2 -46.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_S-CTA2SbCl5
_database_code_depnum_ccdc_archive 'CCDC 2324822'
loop_
_audit_author_name
_audit_author_address
dbw
;southeast university
China
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, 2(C6 H15 Cl N O)'
_chemical_formula_sum            'C12 H30 Cl7 N2 O2 Sb'
_chemical_formula_weight         604.28
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl Sb'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.9021(2)
_cell_length_b                   9.5969(2)
_cell_length_c                   28.2865(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2416.59(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12565
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.8530
_cell_measurement_theta_min      2.2400
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17291
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.788
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   9.00   0.50    1.00    --    4.67  92.00 136.00   58
  2  ω    -16.00  46.00   0.50    1.00    --   -5.45  36.00  12.00  124
  3  ω     -8.00  77.00   0.50    1.00    --    4.67  38.00 -90.00  170
  4  ω    -17.00   8.00   0.50    1.00    --    4.67 -99.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153543000
_diffrn_orient_matrix_UB_12      0.0715171000
_diffrn_orient_matrix_UB_13      0.0041285000
_diffrn_orient_matrix_UB_21      0.0341101000
_diffrn_orient_matrix_UB_22      -0.0050376000
_diffrn_orient_matrix_UB_23      0.0225893000
_diffrn_orient_matrix_UB_31      0.0703536000
_diffrn_orient_matrix_UB_32      0.0179935000
_diffrn_orient_matrix_UB_33      -0.0100631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                5408
_reflns_number_total             5882
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(8)
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.047
_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)+(0.0215P)²+0.5543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0491
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Y: Sb1(0.07058)
 Fixed Z: C9(0.25987)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B), C12(H12A,H12B)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.24448(2) 0.070580 0.11037(2) 0.03724(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26414(12) -0.02130(13) 0.02346(3) 0.0703(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46769(11) 0.23181(10) 0.09405(4) 0.0631(2) Uani 1 1 d . . . . .
Cl3 Cl 0.24258(13) 0.13967(9) 0.19898(3) 0.0591(2) Uani 1 1 d . . . . .
Cl4 Cl 0.02100(10) -0.11201(10) 0.12783(3) 0.0568(2) Uani 1 1 d . U . . .
Cl5 Cl 0.41552(9) -0.10785(9) 0.13058(3) 0.04786(19) Uani 1 1 d . . . . .
Cl6 Cl -0.02818(15) 0.35653(13) 0.12157(4) 0.0791(3) Uani 1 1 d . . . . .
O1 O 0.1892(3) 0.6069(3) 0.09887(10) 0.0647(7) Uani 1 1 d . . . . .
H1 H 0.172589 0.687681 0.106694 0.097 Uiso 1 1 calc R U . . .
N1 N 0.2647(3) 0.5071(3) -0.00330(8) 0.0441(6) Uani 1 1 d . . . . .
C1 C 0.3224(5) 0.3813(5) -0.02936(15) 0.0674(11) Uani 1 1 d . . . . .
H1A H 0.239693 0.332525 -0.043533 0.101 Uiso 1 1 calc R U . . .
H1B H 0.373179 0.320604 -0.007612 0.101 Uiso 1 1 calc R U . . .
H1C H 0.391178 0.410404 -0.053559 0.101 Uiso 1 1 calc R U . . .
C2 C 0.1905(5) 0.6024(5) -0.03795(14) 0.0700(12) Uani 1 1 d . . . . .
H2A H 0.258534 0.622056 -0.063412 0.105 Uiso 1 1 calc R U . . .
H2B H 0.163406 0.687730 -0.022439 0.105 Uiso 1 1 calc R U . . .
H2C H 0.101753 0.558554 -0.050265 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3963(4) 0.5777(5) 0.01897(16) 0.0675(11) Uani 1 1 d . . . . .
H3A H 0.440582 0.516987 0.042047 0.101 Uiso 1 1 calc R U . . .
H3B H 0.363668 0.662044 0.034075 0.101 Uiso 1 1 calc R U . . .
H3C H 0.469218 0.599612 -0.004905 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1537(4) 0.4550(3) 0.03308(12) 0.0434(7) Uani 1 1 d . . . . .
H4A H 0.204326 0.387543 0.053052 0.052 Uiso 1 1 calc R U . . .
H4B H 0.073605 0.406447 0.016696 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0838(4) 0.5654(4) 0.06461(11) 0.0490(8) Uani 1 1 d . . . . .
H5 H 0.058033 0.646372 0.045127 0.059 Uiso 1 1 calc R U . . .
C6 C -0.0581(4) 0.5105(5) 0.08721(13) 0.0608(10) Uani 1 1 d . . . . .
H6A H -0.130926 0.490421 0.062618 0.073 Uiso 1 1 calc R U . . .
H6B H -0.100248 0.582331 0.107380 0.073 Uiso 1 1 calc R U . . .
Cl7 Cl 0.30942(10) 0.16137(11) 0.32566(4) 0.0622(2) Uani 1 1 d . . . . .
O2 O 0.4664(3) -0.0600(3) 0.26044(9) 0.0575(6) Uani 1 1 d . . . . .
H2 H 0.419108 0.000867 0.246559 0.086 Uiso 1 1 calc R U . . .
N2 N 0.7628(3) 0.1066(2) 0.24772(8) 0.0397(5) Uani 1 1 d . . . . .
C7 C 0.7014(6) 0.0832(7) 0.19938(14) 0.100(2) Uani 1 1 d . . . . .
H7A H 0.633681 0.157460 0.191445 0.150 Uiso 1 1 calc R U . . .
H7B H 0.648479 -0.003953 0.198570 0.150 Uiso 1 1 calc R U . . .
H7C H 0.782348 0.080984 0.176980 0.150 Uiso 1 1 calc R U . . .
C8 C 0.8528(5) 0.2380(5) 0.24594(17) 0.0721(12) Uani 1 1 d . . . . .
H8A H 0.934564 0.226734 0.224145 0.108 Uiso 1 1 calc R U . . .
H8B H 0.891719 0.258190 0.276831 0.108 Uiso 1 1 calc R U . . .
H8C H 0.789828 0.313348 0.235684 0.108 Uiso 1 1 calc R U . . .
C9 C 0.8632(6) -0.0090(6) 0.259870 0.114(3) Uani 1 1 d . . . . .
H9A H 0.807334 -0.094578 0.260125 0.171 Uiso 1 1 calc R U . . .
H9B H 0.905826 0.006811 0.290579 0.171 Uiso 1 1 calc R U . . .
H9C H 0.942226 -0.015038 0.236864 0.171 Uiso 1 1 calc R U . . .
C10 C 0.6381(4) 0.1275(3) 0.28311(11) 0.0421(7) Uani 1 1 d . . . . .
H10A H 0.568399 0.195061 0.270091 0.051 Uiso 1 1 calc R U . . .
H10B H 0.681372 0.168440 0.311347 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5490(4) 0.0006(3) 0.29783(11) 0.0428(7) Uani 1 1 d . . . . .
H11 H 0.621611 -0.069484 0.308510 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4509(4) 0.0364(4) 0.34009(13) 0.0534(9) Uani 1 1 d . . . . .
H12A H 0.513530 0.073252 0.365216 0.064 Uiso 1 1 calc R U . . .
H12B H 0.403256 -0.047788 0.351682 0.064 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 2.6177(8) . ?
Sb1 Cl2 2.5603(9) . ?
Sb1 Cl3 2.5927(7) . ?
Sb1 Cl4 2.6968(9) . ?
Sb1 Cl5 2.3616(8) . ?
Cl6 C6 1.789(4) . ?
O1 H1 0.8200 . ?
O1 C5 1.407(4) . ?
N1 C1 1.505(5) . ?
N1 C2 1.495(5) . ?
N1 C3 1.493(5) . ?
N1 C4 1.511(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.518(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.510(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
Cl7 C12 1.786(4) . ?
O2 H2 0.8200 . ?
O2 C11 1.413(4) . ?
N2 C7 1.490(5) . ?
N2 C8 1.494(5) . ?
N2 C9 1.465(5) . ?
N2 C10 1.509(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.512(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.520(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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 Cl4 90.14(3) . . ?
Cl2 Sb1 Cl1 88.99(3) . . ?
Cl2 Sb1 Cl3 91.42(3) . . ?
Cl2 Sb1 Cl4 176.59(3) . . ?
Cl3 Sb1 Cl1 174.00(3) . . ?
Cl3 Sb1 Cl4 89.10(3) . . ?
Cl5 Sb1 Cl1 86.56(3) . . ?
Cl5 Sb1 Cl2 88.94(3) . . ?
Cl5 Sb1 Cl3 87.46(3) . . ?
Cl5 Sb1 Cl4 87.72(3) . . ?
C5 O1 H1 109.5 . . ?
C1 N1 C4 107.0(3) . . ?
C2 N1 C1 108.7(3) . . ?
C2 N1 C4 111.1(3) . . ?
C3 N1 C1 107.6(3) . . ?
C3 N1 C2 110.2(3) . . ?
C3 N1 C4 112.1(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
N1 C4 C5 115.9(3) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
O1 C5 C4 109.2(3) . . ?
O1 C5 H5 108.6 . . ?
O1 C5 C6 111.4(3) . . ?
C4 C5 H5 108.6 . . ?
C6 C5 C4 110.4(3) . . ?
C6 C5 H5 108.6 . . ?
Cl6 C6 H6A 108.9 . . ?
Cl6 C6 H6B 108.9 . . ?
C5 C6 Cl6 113.2(3) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C11 O2 H2 109.5 . . ?
C7 N2 C8 107.0(3) . . ?
C7 N2 C10 111.0(3) . . ?
C8 N2 C10 107.7(2) . . ?
C9 N2 C7 109.0(3) . . ?
C9 N2 C8 108.7(3) . . ?
C9 N2 C10 113.2(2) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 107.9 . . ?
N2 C10 H10B 107.9 . . ?
N2 C10 C11 117.5(3) . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
O2 C11 C10 113.4(3) . . ?
O2 C11 H11 107.0 . . ?
O2 C11 C12 112.5(3) . . ?
C10 C11 H11 107.0 . . ?
C10 C11 C12 109.6(3) . . ?
C12 C11 H11 107.0 . . ?
Cl7 C12 H12A 109.2 . . ?
Cl7 C12 H12B 109.2 . . ?
C11 C12 Cl7 112.2(2) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?

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
O1 C5 C6 Cl6 -63.4(4) . . . . ?
N1 C4 C5 O1 -76.1(4) . . . . ?
N1 C4 C5 C6 161.1(3) . . . . ?
C1 N1 C4 C5 178.5(3) . . . . ?
C2 N1 C4 C5 -63.0(4) . . . . ?
C3 N1 C4 C5 60.8(4) . . . . ?
C4 C5 C6 Cl6 58.1(4) . . . . ?
O2 C11 C12 Cl7 -61.6(3) . . . . ?
N2 C10 C11 O2 -64.4(4) . . . . ?
N2 C10 C11 C12 169.0(3) . . . . ?
C7 N2 C10 C11 74.1(4) . . . . ?
C8 N2 C10 C11 -169.0(3) . . . . ?
C9 N2 C10 C11 -48.8(4) . . . . ?
C10 C11 C12 Cl7 65.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_R-CTA2SbCl5
_database_code_depnum_ccdc_archive 'CCDC 2324821'
loop_
_audit_author_name
_audit_author_address
dbw
;southeast university
China
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        R-CTASbCl
_chemical_formula_moiety         'Cl5 Sb, 2(C6 H15 Cl N O)'
_chemical_formula_sum            'C12 H30 Cl7 N2 O2 Sb'
_chemical_formula_weight         604.28
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl Sb'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.9032(3)
_cell_length_b                   9.5971(3)
_cell_length_c                   28.2922(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2417.42(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12574
_cell_measurement_temperature    292.4(4)
_cell_measurement_theta_max      30.3280
_cell_measurement_theta_min      2.2280
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.911
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.4(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  73.00   0.50    0.28    --    4.67  17.00  29.00   98
  2  ω    -45.00  26.00   0.50    0.28    --    4.67 -77.00 120.00  142
  3  ω    -17.00  34.00   0.50    0.28    --    4.67 -99.00-120.00  102
  4  ω      2.00  37.00   0.50    0.28    --    4.67 -99.00-150.00   70
  5  ω    -56.00 -22.00   0.50    0.28    --    4.67 -17.00-139.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317128000
_diffrn_orient_matrix_UB_12      0.0096240000
_diffrn_orient_matrix_UB_13      -0.0227630000
_diffrn_orient_matrix_UB_21      0.0724313000
_diffrn_orient_matrix_UB_22      -0.0138903000
_diffrn_orient_matrix_UB_23      0.0093190000
_diffrn_orient_matrix_UB_31      -0.0097675000
_diffrn_orient_matrix_UB_32      -0.0719542000
_diffrn_orient_matrix_UB_33      -0.0048384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.737
_reflns_number_gt                5170
_reflns_number_total             6031
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 1927 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.034
_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)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0653
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B), C12(H12A,H12B)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.75536(3) 0.07060(2) 0.11036(2) 0.03736(8) Uani 1 1 d . . . . .
Cl1 Cl 0.73558(17) -0.02127(15) 0.02345(4) 0.0696(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53226(15) 0.23196(11) 0.09408(5) 0.0626(3) Uani 1 1 d . . . . .
Cl3 Cl 0.75718(17) 0.13969(10) 0.19899(3) 0.0590(3) Uani 1 1 d . . . . .
Cl4 Cl 0.97902(13) -0.11216(12) 0.12783(5) 0.0570(3) Uani 1 1 d . . . . .
Cl5 Cl 0.58448(13) -0.10781(10) 0.13054(4) 0.0481(3) Uani 1 1 d . . . . .
Cl6 Cl 0.69070(14) 0.16127(12) 0.32563(5) 0.0623(3) Uani 1 1 d . . . . .
O1 O 0.5335(4) -0.0601(3) 0.26036(12) 0.0569(8) Uani 1 1 d . . . . .
H1 H 0.583506 0.000136 0.247140 0.085 Uiso 1 1 calc R U . . .
N1 N 0.2367(4) 0.1068(3) 0.24770(10) 0.0391(7) Uani 1 1 d . . . . .
C1 C 0.2986(8) 0.0828(8) 0.1994(2) 0.100(2) Uani 1 1 d . . . . .
H1A H 0.347824 -0.006103 0.198360 0.151 Uiso 1 1 calc R U . . .
H1B H 0.369480 0.154892 0.191924 0.151 Uiso 1 1 calc R U . . .
H1C H 0.218197 0.084268 0.176760 0.151 Uiso 1 1 calc R U . . .
C2 C 0.1355(8) -0.0079(7) 0.2605(3) 0.113(3) Uani 1 1 d . U . . .
H2A H 0.053195 -0.011045 0.238625 0.170 Uiso 1 1 calc R U . . .
H2B H 0.097744 0.006855 0.291888 0.170 Uiso 1 1 calc R U . . .
H2C H 0.189520 -0.094384 0.259379 0.170 Uiso 1 1 calc R U . . .
C3 C 0.1472(6) 0.2372(5) 0.2459(2) 0.0735(16) Uani 1 1 d . . . . .
H3A H 0.210869 0.313236 0.236686 0.110 Uiso 1 1 calc R U . . .
H3B H 0.105440 0.255759 0.276554 0.110 Uiso 1 1 calc R U . . .
H3C H 0.067462 0.227013 0.223334 0.110 Uiso 1 1 calc R U . . .
C4 C 0.3613(5) 0.1275(4) 0.28287(15) 0.0418(9) Uani 1 1 d . . . . .
H4A H 0.318300 0.169349 0.310981 0.050 Uiso 1 1 calc R U . . .
H4B H 0.431180 0.194564 0.269643 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4506(5) 0.0011(4) 0.29812(14) 0.0426(9) Uani 1 1 d . . . . .
H5 H 0.378128 -0.068886 0.308940 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5496(6) 0.0364(5) 0.33990(16) 0.0534(11) Uani 1 1 d . . . . .
H6A H 0.597434 -0.048034 0.351228 0.064 Uiso 1 1 calc R U . . .
H6B H 0.487576 0.072756 0.365254 0.064 Uiso 1 1 calc R U . . .
Cl7 Cl 1.0283(2) 0.35654(15) 0.12158(5) 0.0791(4) Uani 1 1 d . . . . .
O2 O 0.8105(4) 0.6066(3) 0.09901(13) 0.0643(9) Uani 1 1 d . . . . .
H2 H 0.823100 0.689044 0.105499 0.096 Uiso 1 1 calc R U . . .
N2 N 0.7355(4) 0.5071(3) -0.00307(11) 0.0432(7) Uani 1 1 d . . . . .
C7 C 0.6774(6) 0.3811(5) -0.0294(2) 0.0674(14) Uani 1 1 d . . . . .
H7A H 0.630455 0.318306 -0.007470 0.101 Uiso 1 1 calc R U . . .
H7B H 0.759560 0.334672 -0.044737 0.101 Uiso 1 1 calc R U . . .
H7C H 0.605410 0.410127 -0.052614 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6036(6) 0.5772(6) 0.0188(2) 0.0675(14) Uani 1 1 d . . . . .
H8A H 0.531856 0.600031 -0.005304 0.101 Uiso 1 1 calc R U . . .
H8B H 0.635855 0.660896 0.034357 0.101 Uiso 1 1 calc R U . . .
H8C H 0.558131 0.515823 0.041451 0.101 Uiso 1 1 calc R U . . .
C9 C 0.8101(6) 0.6019(6) -0.03812(18) 0.0683(15) Uani 1 1 d . . . . .
H9A H 0.900752 0.559274 -0.049423 0.102 Uiso 1 1 calc R U . . .
H9B H 0.833765 0.688954 -0.023139 0.102 Uiso 1 1 calc R U . . .
H9C H 0.743400 0.618232 -0.064201 0.102 Uiso 1 1 calc R U . . .
C10 C 0.8466(5) 0.4547(4) 0.03339(15) 0.0426(9) Uani 1 1 d . . . . .
H10A H 0.795757 0.387926 0.053538 0.051 Uiso 1 1 calc R U . . .
H10B H 0.926364 0.405553 0.017064 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9168(5) 0.5652(5) 0.06443(15) 0.0490(10) Uani 1 1 d . . . . .
H11 H 0.942273 0.646018 0.044855 0.059 Uiso 1 1 calc R U . . .
C12 C 1.0584(6) 0.5109(5) 0.08732(17) 0.0602(12) Uani 1 1 d . . . . .
H12A H 1.099778 0.582757 0.107601 0.072 Uiso 1 1 calc R U . . .
H12B H 1.131870 0.491078 0.062890 0.072 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 2.6180(11) . ?
Sb1 Cl2 2.5604(12) . ?
Sb1 Cl3 2.5937(10) . ?
Sb1 Cl4 2.6993(12) . ?
Sb1 Cl5 2.3606(10) . ?
Cl6 C6 1.783(5) . ?
O1 H1 0.8200 . ?
O1 C5 1.425(5) . ?
N1 C1 1.492(6) . ?
N1 C2 1.467(6) . ?
N1 C3 1.485(5) . ?
N1 C4 1.504(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.513(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.513(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
Cl7 C12 1.790(5) . ?
O2 H2 0.8200 . ?
O2 C11 1.418(5) . ?
N2 C7 1.511(5) . ?
N2 C8 1.488(6) . ?
N2 C9 1.501(6) . ?
N2 C10 1.514(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.512(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.510(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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 Cl4 90.16(4) . . ?
Cl2 Sb1 Cl1 89.00(4) . . ?
Cl2 Sb1 Cl3 91.38(4) . . ?
Cl2 Sb1 Cl4 176.62(4) . . ?
Cl3 Sb1 Cl1 173.97(4) . . ?
Cl3 Sb1 Cl4 89.11(4) . . ?
Cl5 Sb1 Cl1 86.53(4) . . ?
Cl5 Sb1 Cl2 88.98(4) . . ?
Cl5 Sb1 Cl3 87.46(4) . . ?
Cl5 Sb1 Cl4 87.70(4) . . ?
C5 O1 H1 109.5 . . ?
C1 N1 C4 110.7(4) . . ?
C2 N1 C1 109.7(5) . . ?
C2 N1 C3 108.2(4) . . ?
C2 N1 C4 112.9(4) . . ?
C3 N1 C1 107.3(4) . . ?
C3 N1 C4 107.9(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 107.8 . . ?
N1 C4 H4B 107.8 . . ?
N1 C4 C5 118.0(3) . . ?
H4A C4 H4B 107.1 . . ?
C5 C4 H4A 107.8 . . ?
C5 C4 H4B 107.8 . . ?
O1 C5 C4 112.8(3) . . ?
O1 C5 H5 107.0 . . ?
O1 C5 C6 112.1(4) . . ?
C4 C5 H5 107.0 . . ?
C6 C5 C4 110.4(3) . . ?
C6 C5 H5 107.0 . . ?
Cl6 C6 H6A 109.1 . . ?
Cl6 C6 H6B 109.1 . . ?
C5 C6 Cl6 112.6(3) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C11 O2 H2 109.5 . . ?
C7 N2 C10 107.1(3) . . ?
C8 N2 C7 107.2(4) . . ?
C8 N2 C9 110.4(4) . . ?
C8 N2 C10 112.4(3) . . ?
C9 N2 C7 108.2(4) . . ?
C9 N2 C10 111.3(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N2 115.7(3) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
O2 C11 C10 108.7(4) . . ?
O2 C11 H11 108.8 . . ?
O2 C11 C12 111.0(4) . . ?
C10 C11 H11 108.8 . . ?
C12 C11 C10 110.6(4) . . ?
C12 C11 H11 108.8 . . ?
Cl7 C12 H12A 109.0 . . ?
Cl7 C12 H12B 109.0 . . ?
C11 C12 Cl7 113.1(3) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?

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
O1 C5 C6 Cl6 61.9(4) . . . . ?
N1 C4 C5 O1 64.4(5) . . . . ?
N1 C4 C5 C6 -169.2(4) . . . . ?
C1 N1 C4 C5 -74.4(5) . . . . ?
C2 N1 C4 C5 49.1(6) . . . . ?
C3 N1 C4 C5 168.5(4) . . . . ?
C4 C5 C6 Cl6 -64.8(4) . . . . ?
O2 C11 C12 Cl7 63.6(5) . . . . ?
N2 C10 C11 O2 76.6(4) . . . . ?
N2 C10 C11 C12 -161.3(4) . . . . ?
C7 N2 C10 C11 -179.0(4) . . . . ?
C8 N2 C10 C11 -61.5(5) . . . . ?
C9 N2 C10 C11 63.0(5) . . . . ?
C10 C11 C12 Cl7 -57.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_tmcp2sbcl5-400k
_database_code_depnum_ccdc_archive 'CCDC 2343331'
loop_
_audit_author_name
_audit_author_address
dbw
;southeast university
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 Cl N), Cl5 Sb'
_chemical_formula_sum            'C12 Cl7 N2 Sb'
_chemical_formula_weight         542.04
_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'
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'
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                   8.652(4)
_cell_length_b                   32.014(13)
_cell_length_c                   9.671(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.319(9)
_cell_angle_gamma                90
_cell_volume                     2400.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    400.0
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.8912.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            47387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      400.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2902
_reflns_number_total             4454
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.021
_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)+(0.0710P)²+2.6737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C8-C6
 1.54 with sigma of 0.01
 C2A-C3A
 2.54 with sigma of 0.01
 C1A-C2A
 2.54 with sigma of 0.01
 C3A-C1A
 2.54 with sigma of 0.01
 N2-C2 \\sim N2-C2A
 with sigma of 0.02
 N2-C3 \\sim N2-C3A
 with sigma of 0.02
 N2-C1A \\sim N2-C1
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C3A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C12A \\sim C5A \\sim C8A \\sim Cl5A \\sim C6A \\sim N1A \\sim C10A \\sim C11A
\\sim C8 \\sim C5 \\sim Cl5 \\sim C6 \\sim N1 \\sim C10 \\sim C11 \\sim C12:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C5A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(Cl5A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Same fragment restrains
{C5A, C6A, C8A, C10A, C11A, C12A, Cl5A, N1A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C5, C6, C8, C10, C11, C12, Cl5, N1}
4. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=FVAR(1)
 Sof(C5A)=Sof(C6A)=Sof(C8A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(Cl5A)=Sof(N1A)=1-
 FVAR(2)
 Sof(C5)=Sof(C6)=Sof(C8)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(Cl5)=Sof(N1)=FVAR(2)
;
_atom_sites_solution_hydrogens   .
_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
C1 C -0.239(3) 0.0559(16) -0.229(3) 0.148(11) Uani 0.65(5) 1 d D U P A 1
C1A C -0.262(6) 0.0344(15) -0.215(6) 0.139(13) Uani 0.35(5) 1 d D U P A 2
C2 C -0.534(2) 0.0492(9) -0.270(3) 0.103(6) Uani 0.65(5) 1 d D U P A 1
C2A C -0.552(2) 0.0577(17) -0.233(6) 0.109(10) Uani 0.35(5) 1 d D U P A 2
C3 C -0.378(5) 0.1097(4) -0.130(4) 0.126(10) Uani 0.65(5) 1 d D U P A 1
C3A C -0.303(7) 0.1090(7) -0.148(8) 0.129(14) Uani 0.35(5) 1 d D U P A 2
C4 C -0.3191(14) 0.0429(3) -0.0001(11) 0.124(3) Uani 1 1 d . . . . .
C7 C -0.1107(13) 0.0282(3) 0.2637(10) 0.118(3) Uani 1 1 d . . . . .
C9 C -0.1463(15) 0.0535(4) 0.1197(13) 0.150(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1000(4) 0.04129(12) 0.3972(4) 0.1607(13) Uani 1 1 d . . . . .
N2 N -0.3546(8) 0.0635(2) -0.1512(7) 0.0857(17) Uani 1 1 d D . . . .
C5 C -0.595(2) 0.2391(5) -0.123(2) 0.127(5) Uani 0.692(15) 1 d D U P B 1
C6 C -0.818(2) 0.1858(5) -0.292(2) 0.145(6) Uani 0.692(15) 1 d D U P B 1
C8 C -0.776(2) 0.2281(6) -0.218(2) 0.156(6) Uani 0.692(15) 1 d D U P B 1
C10 C -1.045(3) 0.2037(7) -0.556(2) 0.135(7) Uani 0.692(15) 1 d D U P B 1
C11 C -1.132(2) 0.2020(7) -0.354(2) 0.138(7) Uani 0.692(15) 1 d D U P B 1
C12 C -1.022(3) 0.1382(7) -0.435(3) 0.171(9) Uani 0.692(15) 1 d D U P B 1
Cl5 Cl -0.4316(12) 0.2209(4) -0.1762(14) 0.160(3) Uani 0.692(15) 1 d D U P B 1
N1 N -1.0062(14) 0.1826(5) -0.4075(15) 0.096(4) Uani 0.692(15) 1 d D U P B 1
C5A C -0.613(3) 0.2426(11) -0.198(5) 0.152(11) Uani 0.308(15) 1 d D U P B 2
C6A C -0.918(4) 0.2128(12) -0.304(4) 0.173(10) Uani 0.308(15) 1 d D U P B 2
C8A C -0.763(4) 0.2232(14) -0.325(4) 0.156(9) Uani 0.308(15) 1 d D U P B 2
C10A C -0.976(6) 0.1359(11) -0.368(5) 0.129(13) Uani 0.308(15) 1 d D U P B 2
C11A C -1.074(6) 0.1835(12) -0.582(4) 0.112(11) Uani 0.308(15) 1 d D U P B 2
C12A C -1.180(5) 0.1843(13) -0.381(5) 0.127(13) Uani 0.308(15) 1 d D U P B 2
Cl5A Cl -0.404(3) 0.2186(8) -0.099(2) 0.156(6) Uani 0.308(15) 1 d D U P B 2
N1A N -1.033(4) 0.1797(10) -0.412(4) 0.149(10) Uani 0.308(15) 1 d D U P B 2
Cl1 Cl 0.0566(3) 0.17056(8) 0.0794(3) 0.1141(8) Uani 1 1 d . . . . .
Cl3 Cl 0.5492(3) 0.06316(9) 0.3573(3) 0.1281(9) Uani 1 1 d . . . . .
Cl4 Cl 0.2146(3) 0.07341(8) -0.0441(2) 0.1050(7) Uani 1 1 d . . . . .
Cl6 Cl 0.4913(3) 0.15527(8) 0.1617(3) 0.1165(8) Uani 1 1 d . . . . .
Cl7 Cl 0.3985(3) 0.15294(7) 0.4745(2) 0.1058(7) Uani 1 1 d . . . . .
Sb1 Sb 0.30231(6) 0.11434(2) 0.22016(5) 0.0677(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.519(15) . ?
C1A N2 1.520(18) . ?
C2 N2 1.534(13) . ?
C2A N2 1.539(16) . ?
C3 N2 1.519(15) . ?
C3A N2 1.522(17) . ?
C4 C9 1.468(13) . ?
C4 N2 1.505(11) . ?
C7 C9 1.521(14) . ?
C7 Cl2 1.754(10) . ?
C5 C8 1.468(19) . ?
C5 Cl5 1.797(15) . ?
C6 C8 1.498(9) . ?
C6 N1 1.513(17) . ?
C10 N1 1.486(19) . ?
C11 N1 1.53(2) . ?
C12 N1 1.44(2) . ?
C5A C8A 1.47(2) . ?
C5A Cl5A 1.800(17) . ?
C6A C8A 1.483(14) . ?
C6A N1A 1.510(19) . ?
C10A N1A 1.49(2) . ?
C11A N1A 1.53(2) . ?
C12A N1A 1.44(2) . ?
Cl1 Sb1 2.654(2) . ?
Cl3 Sb1 2.548(2) . ?
Cl4 Sb1 2.665(2) . ?
Cl6 Sb1 2.352(2) . ?
Cl7 Sb1 2.541(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C4 N2 111.3(9) . . ?
C9 C7 Cl2 105.6(7) . . ?
C4 C9 C7 108.7(9) . . ?
C1 N2 C2 104.6(14) . . ?
C1A N2 C2A 112.3(14) . . ?
C1A N2 C3A 113.1(13) . . ?
C3 N2 C1 112.4(16) . . ?
C3 N2 C2 103.8(14) . . ?
C3A N2 C2A 112.1(14) . . ?
C4 N2 C1 121.2(17) . . ?
C4 N2 C1A 102(2) . . ?
C4 N2 C2 107.4(13) . . ?
C4 N2 C2A 99(2) . . ?
C4 N2 C3 106.0(15) . . ?
C4 N2 C3A 118(3) . . ?
C8 C5 Cl5 120.1(12) . . ?
C8 C6 N1 111.7(15) . . ?
C5 C8 C6 118.8(14) . . ?
C6 N1 C11 114.5(13) . . ?
C10 N1 C6 113.2(13) . . ?
C10 N1 C11 104.7(14) . . ?
C12 N1 C6 100.7(14) . . ?
C12 N1 C10 108.0(16) . . ?
C12 N1 C11 116.0(16) . . ?
C8A C5A Cl5A 125(3) . . ?
C8A C6A N1A 115(2) . . ?
C5A C8A C6A 120(3) . . ?
C6A N1A C11A 117(2) . . ?
C10A N1A C6A 116(2) . . ?
C10A N1A C11A 106(2) . . ?
C12A N1A C6A 99(2) . . ?
C12A N1A C10A 104(3) . . ?
C12A N1A C11A 114(3) . . ?
Cl1 Sb1 Cl4 91.08(8) . . ?
Cl3 Sb1 Cl1 177.16(9) . . ?
Cl3 Sb1 Cl4 89.97(8) . . ?
Cl6 Sb1 Cl1 89.01(10) . . ?
Cl6 Sb1 Cl3 88.37(11) . . ?
Cl6 Sb1 Cl4 88.63(8) . . ?
Cl6 Sb1 Cl7 89.85(9) . . ?
Cl7 Sb1 Cl1 90.62(8) . . ?
Cl7 Sb1 Cl3 88.27(9) . . ?
Cl7 Sb1 Cl4 177.70(8) . . ?

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
C9 C4 N2 C1 58(2) . . . . ?
C9 C4 N2 C1A 81(2) . . . . ?
C9 C4 N2 C2 177.8(14) . . . . ?
C9 C4 N2 C2A -164(2) . . . . ?
C9 C4 N2 C3 -71.7(19) . . . . ?
C9 C4 N2 C3A -44(3) . . . . ?
Cl2 C7 C9 C4 177.9(9) . . . . ?
N2 C4 C9 C7 -173.8(9) . . . . ?
C8 C6 N1 C10 77(2) . . . . ?
C8 C6 N1 C11 -43(2) . . . . ?
C8 C6 N1 C12 -168.1(19) . . . . ?
Cl5 C5 C8 C6 36(3) . . . . ?
N1 C6 C8 C5 -169.5(16) . . . . ?
C8A C6A N1A C10A 81(4) . . . . ?
C8A C6A N1A C11A -45(4) . . . . ?
C8A C6A N1A C12A -169(4) . . . . ?
Cl5A C5A C8A C6A 116(4) . . . . ?
N1A C6A C8A C5A -158(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
