#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:45:00 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714541
loop_
_publ_author_name
'Wen, Xuemei'
'Cheng, Juan'
'Qian, Peiqi'
'Zhang, Zhizhuan'
'Zeng, Hongmei'
'Huang, Ling'
'Zou, Guohong'
'Lin, Zhien'
_publ_section_title
;
 Synthesis and structure-dependent optical properties of two new
 organic-inorganic hybrid antimony(III) chlorides.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              260
_journal_page_last               266
_journal_paper_doi               10.1039/d3dt02867d
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'Cl18 Sb4, 2(C9 H26 N3)'
_chemical_formula_sum            'C18 H52 Cl18 N6 Sb4'
_chemical_formula_weight         1477.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                113.704(3)
_cell_angle_beta                 94.289(4)
_cell_angle_gamma                100.504(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1146(13)
_cell_length_b                   15.0254(15)
_cell_length_c                   16.3759(17)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2428.6(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.889
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.1052 after correction.
The Ratio of minimum to maximum transmission is 0.6339.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.093
_refine_diff_density_max         2.181
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+1.3383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7456
_reflns_number_total             9925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02867d2.cif
_cod_data_source_block           mo_xm2_88_4_0m_a
_cod_depositor_comments
'Adding full bibliography for 7714540--7714541.cif.'
_cod_database_code               7714541
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.515
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,
 H13B), C15(H15A,H15B), C16(H16A,H16B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.32618(4) 0.66194(3) 0.69709(2) 0.02115(11) Uani 1 1 d . . . . .
Sb2 Sb 0.69528(4) 0.85643(3) 0.81040(2) 0.02059(11) Uani 1 1 d . . . . .
Sb3 Sb 0.18717(4) 0.34029(3) 0.81327(2) 0.02040(11) Uani 1 1 d . . . . .
Sb4 Sb -0.16938(4) 0.16841(3) 0.67819(2) 0.02146(11) Uani 1 1 d . . . . .
Cl1 Cl 0.13004(15) 0.69124(12) 0.74114(10) 0.0330(4) Uani 1 1 d . . . . .
Cl2 Cl 0.22845(17) 0.52646(11) 0.55498(10) 0.0395(4) Uani 1 1 d . . . . .
Cl3 Cl 0.32877(16) 0.77512(11) 0.62219(10) 0.0339(4) Uani 1 1 d . . . . .
Cl4 Cl 0.44901(14) 0.86766(11) 0.86540(10) 0.0289(3) Uani 1 1 d . . . . .
Cl5 Cl 0.57998(15) 0.64715(11) 0.63083(9) 0.0288(3) Uani 1 1 d . . . . .
Cl6 Cl 0.29623(17) 0.51824(11) 0.76998(10) 0.0343(4) Uani 1 1 d . . . . .
Cl7 Cl 0.72519(18) 1.00197(11) 0.74617(10) 0.0403(4) Uani 1 1 d . . . . .
Cl8 Cl 0.76912(16) 0.98935(11) 0.95794(10) 0.0354(4) Uani 1 1 d . . . . .
Cl9 Cl 0.90467(15) 0.83875(13) 0.78949(11) 0.0368(4) Uani 1 1 d . . . . .
Cl10 Cl 0.67636(15) 0.73467(11) 0.88094(10) 0.0318(4) Uani 1 1 d . . . . .
Cl11 Cl 0.39003(14) 0.30173(11) 0.79244(10) 0.0300(3) Uani 1 1 d . . . . .
Cl12 Cl 0.26012(15) 0.45475(11) 0.97185(9) 0.0321(4) Uani 1 1 d . . . . .
Cl13 Cl 0.13068(15) 0.20893(10) 0.86395(10) 0.0298(3) Uani 1 1 d . . . . .
Cl14 Cl 0.09086(14) 0.16229(10) 0.63976(9) 0.0284(3) Uani 1 1 d . . . . .
Cl15 Cl -0.06189(14) 0.35792(10) 0.83872(9) 0.0278(3) Uani 1 1 d . . . . .
Cl16 Cl -0.13686(15) 0.28206(11) 0.60772(10) 0.0321(4) Uani 1 1 d . . . . .
Cl17 Cl -0.36316(14) 0.21229(11) 0.71578(10) 0.0306(3) Uani 1 1 d . . . . .
Cl18 Cl -0.26413(17) 0.03723(11) 0.53015(10) 0.0378(4) Uani 1 1 d . . . . .
N1 N 0.0737(4) 0.1957(3) 0.4644(3) 0.0246(11) Uani 1 1 d . . . . .
H1 H 0.062653 0.209072 0.528001 0.030 Uiso 1 1 calc R . . . .
N2 N 0.4226(4) 0.2990(3) 0.5351(3) 0.0231(11) Uani 1 1 d . . . . .
H2 H 0.438987 0.315150 0.482836 0.028 Uiso 1 1 calc R . . . .
N3 N 0.6855(5) 0.5064(3) 0.7050(3) 0.0251(11) Uani 1 1 d . . . . .
H3 H 0.640754 0.559947 0.710128 0.030 Uiso 1 1 calc R . . . .
C1 C 0.0302(6) 0.2731(5) 0.4433(4) 0.0341(15) Uani 1 1 d . . . . .
H1A H 0.069288 0.339483 0.491219 0.051 Uiso 1 1 calc GR . . . .
H1B H -0.060113 0.261760 0.439358 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.052807 0.269163 0.385437 0.051 Uiso 1 1 calc GR . . . .
C2 C -0.0007(6) 0.0926(4) 0.4045(4) 0.0365(16) Uani 1 1 d . . . . .
H2A H 0.010143 0.076590 0.341731 0.055 Uiso 1 1 calc GR . . . .
H2B H -0.088572 0.089101 0.409520 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.027625 0.044441 0.423129 0.055 Uiso 1 1 calc GR . . . .
C3 C 0.2066(5) 0.1985(4) 0.4589(4) 0.0270(13) Uani 1 1 d . . . . .
H3A H 0.225176 0.203001 0.402325 0.032 Uiso 1 1 calc R . . . .
H3B H 0.225488 0.136192 0.457891 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2868(6) 0.2878(4) 0.5395(4) 0.0270(13) Uani 1 1 d . . . . .
H4A H 0.262717 0.349265 0.542707 0.032 Uiso 1 1 calc R . . . .
H4B H 0.271049 0.280695 0.595565 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4631(6) 0.2055(4) 0.5210(4) 0.0328(15) Uani 1 1 d . . . . .
H5A H 0.437702 0.183330 0.567131 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.553625 0.218160 0.525811 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.424763 0.153418 0.460866 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.4903(6) 0.3865(4) 0.6202(4) 0.0294(14) Uani 1 1 d . . . . .
H6A H 0.452600 0.443881 0.629162 0.035 Uiso 1 1 calc R . . . .
H6B H 0.479598 0.369466 0.672081 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6261(5) 0.4171(4) 0.6196(4) 0.0259(13) Uani 1 1 d . . . . .
H7A H 0.665664 0.361293 0.613482 0.031 Uiso 1 1 calc R . . . .
H7B H 0.638082 0.433001 0.567204 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8179(6) 0.5446(5) 0.7006(4) 0.0366(16) Uani 1 1 d . . . . .
H8A H 0.865860 0.495819 0.700081 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.852397 0.608173 0.753382 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.822009 0.554838 0.645286 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.6764(7) 0.4882(4) 0.7877(4) 0.0366(17) Uani 1 1 d . . . . .
H9A H 0.589915 0.478976 0.797256 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.727896 0.545605 0.840117 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.705611 0.427950 0.779905 0.055 Uiso 1 1 calc GR . . . .
N4 N 0.3461(4) 0.0121(3) 0.8027(3) 0.0215(10) Uani 1 1 d . . . . .
H4 H 0.394271 -0.038328 0.801840 0.026 Uiso 1 1 calc R . . . .
N5 N 0.5756(4) 0.2286(3) 0.9954(3) 0.0245(11) Uani 1 1 d . . . . .
H5 H 0.531235 0.212736 1.040541 0.029 Uiso 1 1 calc R . . . .
N6 N 0.9252(4) 0.2880(3) 0.9975(3) 0.0248(11) Uani 1 1 d . . . . .
H6 H 0.969021 0.286266 0.945857 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3650(7) 0.0336(4) 0.7224(4) 0.0353(16) Uani 1 1 d . . . . .
H10A H 0.323673 0.086468 0.724192 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.329845 -0.027078 0.666890 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.454014 0.055417 0.723462 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.2125(5) -0.0318(4) 0.7983(4) 0.0299(14) Uani 1 1 d . . . . .
H11A H 0.202277 -0.044196 0.852001 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.184952 -0.095001 0.743930 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.162737 0.014867 0.795924 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.3926(6) 0.1038(4) 0.8903(4) 0.0262(13) Uani 1 1 d . . . . .
H12A H 0.365882 0.089124 0.940812 0.031 Uiso 1 1 calc R . . . .
H12B H 0.355625 0.158342 0.888703 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5332(6) 0.1378(4) 0.9069(4) 0.0272(14) Uani 1 1 d . . . . .
H13A H 0.570782 0.083396 0.908200 0.033 Uiso 1 1 calc R . . . .
H13B H 0.560447 0.153836 0.857170 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5406(6) 0.3192(4) 0.9953(4) 0.0297(14) Uani 1 1 d . . . . .
H14A H 0.572704 0.332906 0.946402 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.575931 0.376269 1.053419 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.450018 0.308211 0.986076 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.7132(6) 0.2452(5) 1.0277(4) 0.0322(15) Uani 1 1 d . . . . .
H15A H 0.740179 0.307744 1.083889 0.039 Uiso 1 1 calc R . . . .
H15B H 0.726815 0.189387 1.041949 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7897(6) 0.2519(5) 0.9587(4) 0.0307(14) Uani 1 1 d . . . . .
H16A H 0.764285 0.298403 0.935514 0.037 Uiso 1 1 calc R . . . .
H16B H 0.774961 0.185308 0.907261 0.037 Uiso 1 1 calc R . . . .
C17 C 0.9576(6) 0.3951(4) 1.0651(4) 0.0315(15) Uani 1 1 d . . . . .
H17A H 0.924207 0.400556 1.120242 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.921873 0.435289 1.039796 0.047 Uiso 1 1 calc GR . . . .
H17C H 1.048043 0.419394 1.079700 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.9765(6) 0.2231(4) 1.0323(4) 0.0338(15) Uani 1 1 d . . . . .
H18A H 0.937112 0.222096 1.083638 0.051 Uiso 1 1 calc GR . . . .
H18B H 1.066205 0.249277 1.052020 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.959918 0.155054 0.984336 0.051 Uiso 1 1 calc GR . . . .
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'
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 90.03(6) . . ?
Cl1 Sb1 Cl4 86.37(5) . . ?
Cl1 Sb1 Cl5 172.05(5) . . ?
Cl1 Sb1 Cl6 86.38(5) . . ?
Cl2 Sb1 Cl1 92.46(6) . . ?
Cl2 Sb1 Cl3 88.04(5) . . ?
Cl2 Sb1 Cl4 168.88(5) . . ?
Cl2 Sb1 Cl5 88.29(5) . . ?
Cl2 Sb1 Cl6 86.43(5) . . ?
Cl3 Sb1 Cl4 80.90(5) . . ?
Cl3 Sb1 Cl5 82.09(5) . . ?
Cl3 Sb1 Cl6 173.27(5) . . ?
Cl5 Sb1 Cl4 91.37(4) . . ?
Cl6 Sb1 Cl4 104.51(4) . . ?
Cl6 Sb1 Cl5 101.57(4) . . ?
Cl4 Sb2 Cl5 92.24(4) . . ?
Cl7 Sb2 Cl4 99.62(5) . . ?
Cl7 Sb2 Cl5 104.61(4) . . ?
Cl8 Sb2 Cl4 83.59(5) . . ?
Cl8 Sb2 Cl5 168.45(5) . . ?
Cl8 Sb2 Cl7 86.74(5) . . ?
Cl8 Sb2 Cl9 91.21(6) . . ?
Cl8 Sb2 Cl10 88.75(5) . . ?
Cl9 Sb2 Cl4 168.91(5) . . ?
Cl9 Sb2 Cl5 90.98(5) . . ?
Cl9 Sb2 Cl7 89.82(6) . . ?
Cl9 Sb2 Cl10 89.70(5) . . ?
Cl10 Sb2 Cl4 80.43(5) . . ?
Cl10 Sb2 Cl5 79.92(4) . . ?
Cl10 Sb2 Cl7 175.45(5) . . ?
Cl11 Sb3 Cl6 83.88(5) . . ?
Cl11 Sb3 Cl14 85.92(5) . . ?
Cl11 Sb3 Cl15 171.65(5) . . ?
Cl12 Sb3 Cl6 86.42(5) . . ?
Cl12 Sb3 Cl11 92.43(5) . . ?
Cl12 Sb3 Cl14 165.20(5) . . ?
Cl12 Sb3 Cl15 89.43(5) . . ?
Cl13 Sb3 Cl6 171.19(5) . . ?
Cl13 Sb3 Cl11 90.42(5) . . ?
Cl13 Sb3 Cl12 87.11(5) . . ?
Cl13 Sb3 Cl14 78.21(5) . . ?
Cl13 Sb3 Cl15 81.54(5) . . ?
Cl14 Sb3 Cl6 107.97(4) . . ?
Cl15 Sb3 Cl6 104.37(4) . . ?
Cl15 Sb3 Cl14 90.21(4) . . ?
Cl15 Sb4 Cl14 87.66(4) . . ?
Cl16 Sb4 Cl14 79.08(5) . . ?
Cl16 Sb4 Cl15 79.88(5) . . ?
Cl16 Sb4 Cl17 90.55(5) . . ?
Cl16 Sb4 Cl18 87.71(5) . . ?
Cl17 Sb4 Cl14 167.16(5) . . ?
Cl17 Sb4 Cl15 83.05(5) . . ?
Cl17 Sb4 Cl18 93.74(6) . . ?
Cl18 Sb4 Cl14 93.38(5) . . ?
Cl18 Sb4 Cl15 167.13(5) . . ?
Sb2 Cl4 Sb1 90.40(4) . . ?
Sb1 Cl5 Sb2 85.94(4) . . ?
Sb1 Cl6 Sb3 162.90(7) . . ?
Sb3 Cl14 Sb4 89.28(4) . . ?
Sb3 Cl15 Sb4 92.22(4) . . ?
C1 N1 H1 107.5 . . ?
C1 N1 C2 112.2(5) . . ?
C2 N1 H1 107.5 . . ?
C3 N1 H1 107.5 . . ?
C3 N1 C1 113.1(5) . . ?
C3 N1 C2 108.7(5) . . ?
C4 N2 H2 108.2 . . ?
C4 N2 C6 107.1(4) . . ?
C5 N2 H2 108.2 . . ?
C5 N2 C4 112.1(4) . . ?
C5 N2 C6 113.0(4) . . ?
C6 N2 H2 108.2 . . ?
C7 N3 H3 107.3 . . ?
C7 N3 C8 110.3(5) . . ?
C7 N3 C9 113.5(4) . . ?
C8 N3 H3 107.3 . . ?
C9 N3 H3 107.3 . . ?
C9 N3 C8 110.7(5) . . ?
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 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C4 110.1(5) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 112.9(5) . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 N2 113.4(5) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
N3 C7 C6 110.0(5) . . ?
N3 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 N4 H4 107.9 . . ?
C10 N4 C12 112.0(4) . . ?
C11 N4 H4 107.9 . . ?
C11 N4 C10 111.0(4) . . ?
C11 N4 C12 109.9(4) . . ?
C12 N4 H4 107.9 . . ?
C13 N5 H5 106.1 . . ?
C13 N5 C15 110.6(4) . . ?
C14 N5 H5 106.1 . . ?
C14 N5 C13 113.9(4) . . ?
C14 N5 C15 113.3(4) . . ?
C15 N5 H5 106.1 . . ?
C16 N6 H6 105.7 . . ?
C17 N6 H6 105.7 . . ?
C17 N6 C16 112.2(5) . . ?
C18 N6 H6 105.7 . . ?
C18 N6 C16 114.9(5) . . ?
C18 N6 C17 112.0(4) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
N4 C12 C13 111.5(5) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N5 C13 C12 109.7(5) . . ?
N5 C13 H13A 109.7 . . ?
N5 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.2 . . ?
N5 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 N5 112.0(5) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N6 C16 H16A 109.3 . . ?
N6 C16 H16B 109.3 . . ?
C15 C16 N6 111.4(5) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 2.4076(16) . ?
Sb1 Cl2 2.3971(15) . ?
Sb1 Cl3 2.4621(14) . ?
Sb1 Cl4 3.1724(16) . ?
Sb1 Cl5 3.1107(17) . ?
Sb1 Cl6 2.8403(15) . ?
Sb2 Cl4 2.9576(16) . ?
Sb2 Cl5 3.2726(15) . ?
Sb2 Cl7 2.7633(15) . ?
Sb2 Cl8 2.3929(14) . ?
Sb2 Cl9 2.4240(17) . ?
Sb2 Cl10 2.5142(14) . ?
Sb3 Cl6 3.0970(15) . ?
Sb3 Cl11 2.4430(16) . ?
Sb3 Cl12 2.4382(14) . ?
Sb3 Cl13 2.4335(14) . ?
Sb3 Cl14 2.9604(15) . ?
Sb3 Cl15 2.8737(16) . ?
Sb4 Cl14 3.0155(17) . ?
Sb4 Cl15 2.9526(15) . ?
Sb4 Cl16 2.4083(14) . ?
Sb4 Cl17 2.4170(16) . ?
Sb4 Cl18 2.4270(15) . ?
N1 H1 1.0000 . ?
N1 C1 1.486(7) . ?
N1 C2 1.496(7) . ?
N1 C3 1.480(7) . ?
N2 H2 1.0000 . ?
N2 C4 1.498(7) . ?
N2 C5 1.488(7) . ?
N2 C6 1.499(7) . ?
N3 H3 1.0000 . ?
N3 C7 1.490(7) . ?
N3 C8 1.498(8) . ?
N3 C9 1.492(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.498(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N4 H4 1.0000 . ?
N4 C10 1.496(7) . ?
N4 C11 1.494(7) . ?
N4 C12 1.504(6) . ?
N5 H5 1.0000 . ?
N5 C13 1.503(6) . ?
N5 C14 1.482(7) . ?
N5 C15 1.521(8) . ?
N6 H6 1.0000 . ?
N6 C16 1.499(7) . ?
N6 C17 1.497(7) . ?
N6 C18 1.484(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.520(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.489(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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
N1 H1 Cl14 1.00 2.23 3.106(5) 145.5 . yes
N2 H2 Cl5 1.00 2.16 3.132(5) 163.7 2_666 yes
N3 H3 Cl5 1.00 2.33 3.175(5) 141.9 . yes
N4 H4 Cl4 1.00 2.20 3.096(5) 148.1 1_545 yes
N5 H5 Cl4 1.00 2.33 3.157(5) 139.5 2_667 yes
N6 H6 Cl13 1.00 2.50 3.325(5) 139.6 1_655 yes
N6 H6 Cl15 1.00 2.43 3.174(5) 130.5 1_655 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 C3 C4 N2 -176.2(4) . . . . ?
N2 C6 C7 N3 178.1(4) . . . . ?
C1 N1 C3 C4 73.7(6) . . . . ?
C2 N1 C3 C4 -161.0(5) . . . . ?
C4 N2 C6 C7 -171.1(5) . . . . ?
C5 N2 C4 C3 -53.0(6) . . . . ?
C5 N2 C6 C7 65.1(7) . . . . ?
C6 N2 C4 C3 -177.5(5) . . . . ?
C8 N3 C7 C6 -173.5(5) . . . . ?
C9 N3 C7 C6 61.6(6) . . . . ?
N4 C12 C13 N5 -179.3(4) . . . . ?
N5 C15 C16 N6 168.8(4) . . . . ?
C10 N4 C12 C13 -68.4(6) . . . . ?
C11 N4 C12 C13 167.8(5) . . . . ?
C13 N5 C15 C16 55.2(7) . . . . ?
C14 N5 C13 C12 -68.5(6) . . . . ?
C14 N5 C15 C16 -74.0(6) . . . . ?
C15 N5 C13 C12 162.6(5) . . . . ?
C17 N6 C16 C15 -68.6(6) . . . . ?
C18 N6 C16 C15 60.7(7) . . . . ?
