#------------------------------------------------------------------------------
#$Date: 2022-03-11 04:29:39 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/45/7244595.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_7244595
loop_
_publ_author_name
'Xue, Qi'
'Bi, Fuqiang'
'Luo, Yifen'
'Zhang, Jiarong'
'Yang, Kaidi'
'Wang, Bozhou'
'Xue, Ganglin'
_publ_section_title
;
 Methyl nitrate energetic compounds based on bicyclic scaffolds of
 furazan--isofurazan (isoxazole): syntheses, crystal structures and
 detonation performances
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7712
_journal_page_last               7719
_journal_paper_doi               10.1039/D2RA00215A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         '2(C32 H16 N8 Sb), I8 Sb2, Br3 Sb'
_chemical_formula_sum            'C64 H32 Br3 I8 N16 Sb5'
_chemical_formula_weight         2888.73
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.64(2)
_cell_angle_beta                 96.89(2)
_cell_angle_gamma                113.93(2)
_cell_formula_units_Z            2
_cell_length_a                   14.399(2)
_cell_length_b                   15.344(3)
_cell_length_c                   18.992(3)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.625
_cell_measurement_theta_min      2.829
_cell_volume                     3757.4(13)
_computing_cell_refinement
;
CrysAlis Red 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis CCD 1.171.38.43 (Rigaku Oxford Diffraction, 2015
;
_computing_data_reduction
;
CrysAlis Red 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'lusterous dark violet'
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0476
_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)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7721
_reflns_number_total             14738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra00215a2.cif
_cod_data_source_block           SbPcIBr1
_cod_original_cell_volume        3757.4(12)
_cod_database_code               7244595
_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_min   0.285
_shelx_estimated_absorpt_t_max   0.616
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.18343(5) 0.24063(5) 0.64000(3) 0.03578(17) Uani 1 1 d . . . . .
Sb2 Sb 0.01141(5) 0.10283(5) 0.41187(3) 0.03050(15) Uani 1 1 d . . . . .
Sb3 Sb -0.16156(5) -0.03446(5) 0.18470(4) 0.04079(18) Uani 1 1 d . . . . .
I1 I -0.04686(5) 0.09743(5) 0.56848(4) 0.04689(19) Uani 1 1 d . . . . .
I2 I -0.21071(5) -0.02969(5) 0.35283(4) 0.04641(19) Uani 1 1 d . . . . .
I3 I 0.23085(5) 0.22780(5) 0.47811(4) 0.04499(19) Uani 1 1 d . . . . .
I4 I 0.07560(6) 0.08912(6) 0.27769(4) 0.0571(2) Uani 1 1 d . . . . .
I5 I 0.12543(6) 0.23566(6) 0.77970(4) 0.0538(2) Uani 1 1 d . . . . .
I6 I -0.02594(6) 0.26260(6) 0.40037(4) 0.0615(2) Uani 1 1 d . . . . .
I7 I 0.39534(6) 0.33361(7) 0.68305(4) 0.0710(3) Uani 1 1 d . . . . .
I8 I 0.15180(8) 0.40072(7) 0.62894(5) 0.0796(3) Uani 1 1 d . . . . .
Br1 Br -0.08712(9) -0.04782(9) 0.06282(5) 0.0537(3) Uani 1 1 d . . . . .
Br2 Br -0.17262(10) 0.12723(9) 0.17733(7) 0.0661(4) Uani 1 1 d . . . . .
Br3 Br -0.35815(9) -0.13350(9) 0.12853(7) 0.0681(4) Uani 1 1 d . . . . .
Sb4 Sb 0.68482(5) 0.96662(5) 0.51877(4) 0.03527(17) Uani 1 1 d . . . . .
N1 N 0.4702(6) 0.7953(6) 0.3996(5) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.5716(6) 0.9675(6) 0.4312(4) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.6537(6) 1.1348(6) 0.4172(5) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.7014(6) 1.1148(6) 0.5391(5) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.7809(7) 1.1549(6) 0.6667(5) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.6778(6) 0.9821(7) 0.6337(5) 0.052(2) Uani 1 1 d . . . . .
N7 N 0.5905(6) 0.8142(6) 0.6480(5) 0.041(2) Uani 1 1 d . . . . .
N8 N 0.5460(6) 0.8363(6) 0.5248(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.5066(8) 0.8836(8) 0.3841(6) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.4858(7) 0.9075(8) 0.3144(5) 0.039(3) Uani 1 1 d . . . . .
C3 C 0.4314(8) 0.8498(9) 0.2483(6) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.397486 0.783028 0.244924 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4288(9) 0.8931(10) 0.1885(6) 0.061(3) Uani 1 1 d . . . . .
H4 H 0.391153 0.856361 0.144323 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4845(9) 0.9948(10) 0.1954(7) 0.067(4) Uani 1 1 d . . . . .
H5 H 0.482993 1.023692 0.154742 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5387(9) 1.0505(8) 0.2574(6) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.575736 1.116757 0.260016 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5386(7) 1.0066(8) 0.3186(6) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.5934(7) 1.0421(7) 0.3929(5) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.7025(7) 1.1664(7) 0.4867(6) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.7661(8) 1.2695(8) 0.5139(6) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.7946(9) 1.3531(8) 0.4830(7) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.770644 1.350401 0.434780 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8553(10) 1.4348(9) 0.5230(7) 0.066(4) Uani 1 1 d . . . . .
H12 H 0.873251 1.490902 0.502696 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8936(10) 1.4423(9) 0.5930(9) 0.085(5) Uani 1 1 d . . . . .
H13 H 0.938132 1.503179 0.618231 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8690(9) 1.3612(8) 0.6302(7) 0.069(4) Uani 1 1 d . . . . .
H14 H 0.894529 1.365793 0.678403 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8029(8) 1.2754(8) 0.5864(6) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.7601(9) 1.1763(8) 0.6020(7) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.7438(7) 1.0681(8) 0.6804(6) 0.042(3) Uani 1 1 d . . . . .
C18 C 0.7538(8) 1.0444(9) 0.7526(6) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.8092(9) 1.1005(9) 0.8160(6) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.847859 1.166650 0.819556 0.073 Uiso 1 1 calc R U . . .
C20 C 0.8049(12) 1.0516(14) 0.8784(7) 0.096(5) Uani 1 1 d . . . . .
H20 H 0.844738 1.086041 0.922663 0.115 Uiso 1 1 calc R U . . .
C21 C 0.7406(11) 0.9522(11) 0.8719(7) 0.080(4) Uani 1 1 d . . . . .
H21 H 0.735040 0.923251 0.912938 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6852(9) 0.8961(9) 0.8061(6) 0.064(4) Uani 1 1 d . . . . .
H22 H 0.643976 0.830263 0.801646 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6951(8) 0.9445(10) 0.7471(6) 0.053(3) Uani 1 1 d . . . . .
C24 C 0.6473(8) 0.9061(8) 0.6710(6) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.5435(7) 0.7822(8) 0.5801(6) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.4780(7) 0.6823(7) 0.5515(5) 0.037(2) Uani 1 1 d . . . . .
C27 C 0.4505(7) 0.5981(8) 0.5845(6) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.469560 0.601147 0.633573 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3934(8) 0.5110(8) 0.5385(6) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.379103 0.453562 0.556463 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3580(8) 0.5072(8) 0.4687(6) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.314263 0.447291 0.441679 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3833(8) 0.5874(8) 0.4353(6) 0.056(3) Uani 1 1 d . . . . .
H30 H 0.361187 0.582195 0.386373 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4433(8) 0.6763(8) 0.4780(6) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.4867(7) 0.7737(8) 0.4622(6) 0.043(3) Uani 1 1 d . . . . .
Sb4B Sb 0.39160(5) 0.37790(5) 0.86661(3) 0.03625(17) Uani 1 1 d . . . . .
N1B N 0.3834(7) 0.2987(6) 1.0371(4) 0.045(2) Uani 1 1 d . . . . .
N2B N 0.5012(6) 0.3727(5) 0.9557(4) 0.037(2) Uani 1 1 d . . . . .
N3B N 0.6455(6) 0.4097(6) 0.8942(4) 0.041(2) Uani 1 1 d . . . . .
N4B N 0.5388(6) 0.4856(5) 0.8496(4) 0.0344(19) Uani 1 1 d . . . . .
N5B N 0.4796(6) 0.5855(6) 0.7798(4) 0.038(2) Uani 1 1 d . . . . .
N6B N 0.3563(6) 0.5028(6) 0.8522(4) 0.039(2) Uani 1 1 d . . . . .
N7B N 0.2031(6) 0.4551(6) 0.9096(4) 0.045(2) Uani 1 1 d . . . . .
N8B N 0.3169(6) 0.3864(6) 0.9566(4) 0.042(2) Uani 1 1 d . . . . .
C1B C 0.4667(9) 0.3175(7) 1.0097(5) 0.044(3) Uani 1 1 d . . . . .
C2B C 0.5412(8) 0.2800(8) 1.0297(5) 0.044(3) Uani 1 1 d . . . . .
C3B C 0.5441(9) 0.2183(8) 1.0782(6) 0.056(3) Uani 1 1 d . . . . .
H3B H 0.493062 0.196445 1.106228 0.067 Uiso 1 1 calc R U . . .
C4B C 0.6241(9) 0.1902(9) 1.0838(6) 0.060(3) Uani 1 1 d . . . . .
H4B H 0.628743 0.151778 1.117705 0.072 Uiso 1 1 calc R U . . .
C5B C 0.6976(9) 0.2183(9) 1.0397(6) 0.066(4) Uani 1 1 d . . . . .
H5B H 0.746858 0.193512 1.040586 0.079 Uiso 1 1 calc R U . . .
C6B C 0.6973(8) 0.2833(8) 0.9947(5) 0.051(3) Uani 1 1 d . . . . .
H6B H 0.750244 0.307593 0.968522 0.062 Uiso 1 1 calc R U . . .
C7B C 0.6176(7) 0.3122(7) 0.9886(5) 0.040(3) Uani 1 1 d . . . . .
C8B C 0.5942(8) 0.3712(8) 0.9434(5) 0.040(3) Uani 1 1 d . . . . .
C9B C 0.6210(8) 0.4650(7) 0.8510(5) 0.040(3) Uani 1 1 d . . . . .
C10B C 0.6908(8) 0.5168(8) 0.8055(5) 0.048(3) Uani 1 1 d . . . . .
C11B C 0.7827(8) 0.5205(8) 0.7878(6) 0.056(3) Uani 1 1 d . . . . .
H11B H 0.813572 0.483556 0.807487 0.068 Uiso 1 1 calc R U . . .
C12B C 0.8277(10) 0.5812(8) 0.7394(6) 0.070(4) Uani 1 1 d . . . . .
H12B H 0.890312 0.586081 0.727555 0.085 Uiso 1 1 calc R U . . .
C13B C 0.7794(8) 0.6348(8) 0.7085(6) 0.055(3) Uani 1 1 d . . . . .
H13B H 0.809577 0.672242 0.674860 0.066 Uiso 1 1 calc R U . . .
C14B C 0.6886(8) 0.6343(8) 0.7261(5) 0.058(3) Uani 1 1 d . . . . .
H14B H 0.659785 0.673297 0.707351 0.070 Uiso 1 1 calc R U . . .
C15B C 0.6421(7) 0.5722(7) 0.7737(5) 0.041(3) Uani 1 1 d . . . . .
C16B C 0.5483(8) 0.5499(7) 0.8007(5) 0.041(3) Uani 1 1 d . . . . .
C17B C 0.3939(8) 0.5629(7) 0.8040(5) 0.040(3) Uani 1 1 d . . . . .
C18B C 0.3208(8) 0.6004(8) 0.7820(5) 0.045(3) Uani 1 1 d . . . . .
C19B C 0.3240(8) 0.6679(7) 0.7359(5) 0.047(3) Uani 1 1 d . . . . .
H19B H 0.380604 0.696987 0.713724 0.057 Uiso 1 1 calc R U . . .
C20B C 0.2393(10) 0.6886(8) 0.7252(6) 0.058(3) Uani 1 1 d . . . . .
H20B H 0.237587 0.730814 0.693651 0.069 Uiso 1 1 calc R U . . .
C21B C 0.1556(10) 0.6479(9) 0.7607(6) 0.065(4) Uani 1 1 d . . . . .
H21B H 0.100224 0.664141 0.751886 0.078 Uiso 1 1 calc R U . . .
C22B C 0.1520(9) 0.5832(8) 0.8092(6) 0.054(3) Uani 1 1 d . . . . .
H22B H 0.096367 0.556394 0.832673 0.065 Uiso 1 1 calc R U . . .
C23B C 0.2375(8) 0.5622(7) 0.8195(5) 0.047(3) Uani 1 1 d . . . . .
C24B C 0.2626(8) 0.5023(7) 0.8645(5) 0.039(2) Uani 1 1 d . . . . .
C25B C 0.2291(8) 0.4022(7) 0.9538(5) 0.041(3) Uani 1 1 d . . . . .
C26B C 0.1652(8) 0.3569(8) 1.0054(5) 0.043(3) Uani 1 1 d . . . . .
C27B C 0.0755(9) 0.3491(9) 1.0193(6) 0.066(4) Uani 1 1 d . . . . .
H27B H 0.041055 0.379241 0.993873 0.079 Uiso 1 1 calc R U . . .
C28B C 0.0319(9) 0.2973(10) 1.0704(6) 0.072(4) Uani 1 1 d . . . . .
H28B H -0.031981 0.290998 1.080391 0.087 Uiso 1 1 calc R U . . .
C29B C 0.0886(10) 0.2535(9) 1.1078(6) 0.071(4) Uani 1 1 d . . . . .
H29B H 0.061123 0.220140 1.144170 0.085 Uiso 1 1 calc R U . . .
C30B C 0.1805(8) 0.2573(8) 1.0938(5) 0.049(3) Uani 1 1 d . . . . .
H30B H 0.215294 0.226082 1.117498 0.059 Uiso 1 1 calc R U . . .
C31B C 0.2170(9) 0.3111(7) 1.0418(5) 0.048(3) Uani 1 1 d . . . . .
C32B C 0.3172(8) 0.3300(9) 1.0150(6) 0.058(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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
I8 Sb1 I7 96.77(4) . . ?
I8 Sb1 I5 90.48(4) . . ?
I7 Sb1 I5 98.42(4) . . ?
I8 Sb1 I1 93.88(4) . . ?
I7 Sb1 I1 166.21(3) . . ?
I5 Sb1 I1 90.20(3) . . ?
I8 Sb1 I3 91.83(3) . . ?
I7 Sb1 I3 85.88(4) . . ?
I5 Sb1 I3 174.85(3) . . ?
I1 Sb1 I3 85.05(3) . . ?
I6 Sb2 I4 97.06(3) . . ?
I6 Sb2 I3 90.66(3) . . ?
I4 Sb2 I3 88.68(3) . . ?
I6 Sb2 I2 91.48(3) . . ?
I4 Sb2 I2 93.83(4) . . ?
I3 Sb2 I2 176.48(3) . . ?
I6 Sb2 I1 90.88(3) . . ?
I4 Sb2 I1 171.80(3) . . ?
I3 Sb2 I1 89.16(3) . . ?
I2 Sb2 I1 88.02(3) . . ?
Br2 Sb3 Br3 92.11(5) . . ?
Br2 Sb3 Br1 97.60(5) . . ?
Br3 Sb3 Br1 96.85(5) . . ?
Sb1 I1 Sb2 91.46(3) . . ?
Sb2 I3 Sb1 94.17(3) . . ?
N4 Sb4 N6 79.4(3) . . ?
N4 Sb4 N2 78.0(3) . . ?
N6 Sb4 N2 126.6(3) . . ?
N4 Sb4 N8 125.7(3) . . ?
N6 Sb4 N8 77.6(3) . . ?
N2 Sb4 N8 77.7(3) . . ?
C32 N1 C1 124.9(10) . . ?
C8 N2 C1 107.2(8) . . ?
C8 N2 Sb4 121.8(6) . . ?
C1 N2 Sb4 121.3(7) . . ?
C8 N3 C9 121.7(9) . . ?
C9 N4 C16 109.3(9) . . ?
C9 N4 Sb4 122.3(6) . . ?
C16 N4 Sb4 121.1(7) . . ?
C17 N5 C16 122.7(10) . . ?
C24 N6 C17 110.2(9) . . ?
C24 N6 Sb4 123.7(7) . . ?
C17 N6 Sb4 120.8(7) . . ?
C24 N7 C25 121.2(9) . . ?
C32 N8 C25 108.5(8) . . ?
C32 N8 Sb4 119.7(6) . . ?
C25 N8 Sb4 121.7(7) . . ?
N1 C1 N2 126.1(10) . . ?
N1 C1 C2 124.7(10) . . ?
N2 C1 C2 109.2(10) . . ?
C7 C2 C3 120.1(10) . . ?
C7 C2 C1 108.0(10) . . ?
C3 C2 C1 131.7(11) . . ?
C4 C3 C2 119.0(11) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.8(12) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 122.9(12) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 118.1(12) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C6 121.0(11) . . ?
C2 C7 C8 105.3(9) . . ?
C6 C7 C8 133.5(10) . . ?
N3 C8 N2 127.0(10) . . ?
N3 C8 C7 122.7(10) . . ?
N2 C8 C7 110.3(9) . . ?
N4 C9 N3 128.5(9) . . ?
N4 C9 C10 110.1(9) . . ?
N3 C9 C10 121.4(10) . . ?
C11 C10 C15 119.8(11) . . ?
C11 C10 C9 134.3(11) . . ?
C15 C10 C9 105.9(10) . . ?
C12 C11 C10 118.5(12) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 123.0(13) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 123.2(13) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 112.4(12) . . ?
C15 C14 H14 123.8 . . ?
C13 C14 H14 123.8 . . ?
C14 C15 C10 123.1(11) . . ?
C14 C15 C16 130.4(12) . . ?
C10 C15 C16 106.5(11) . . ?
N5 C16 N4 129.1(11) . . ?
N5 C16 C15 122.6(12) . . ?
N4 C16 C15 108.2(11) . . ?
N5 C17 N6 128.4(10) . . ?
N5 C17 C18 123.5(11) . . ?
N6 C17 C18 107.6(10) . . ?
C19 C18 C23 122.0(11) . . ?
C19 C18 C17 131.0(12) . . ?
C23 C18 C17 107.0(10) . . ?
C18 C19 C20 116.5(12) . . ?
C18 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
C21 C20 C19 120.2(14) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 122.1(14) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 116.0(13) . . ?
C21 C22 H22 122.0 . . ?
C23 C22 H22 122.0 . . ?
C22 C23 C18 123.1(12) . . ?
C22 C23 C24 129.1(12) . . ?
C18 C23 C24 107.7(10) . . ?
N7 C24 N6 130.0(10) . . ?
N7 C24 C23 122.4(10) . . ?
N6 C24 C23 107.5(10) . . ?
N7 C25 N8 127.7(10) . . ?
N7 C25 C26 124.2(10) . . ?
N8 C25 C26 108.1(9) . . ?
C31 C26 C27 121.2(10) . . ?
C31 C26 C25 107.9(9) . . ?
C27 C26 C25 130.9(10) . . ?
C28 C27 C26 115.5(10) . . ?
C28 C27 H27 122.3 . . ?
C26 C27 H27 122.3 . . ?
C29 C28 C27 122.1(11) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 123.4(11) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 116.9(11) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C30 C31 C26 120.7(10) . . ?
C30 C31 C32 132.6(11) . . ?
C26 C31 C32 106.7(10) . . ?
N1 C32 N8 127.7(11) . . ?
N1 C32 C31 123.6(11) . . ?
N8 C32 C31 108.7(9) . . ?
N8B Sb4B N4B 126.1(3) . . ?
N8B Sb4B N2B 78.4(3) . . ?
N4B Sb4B N2B 77.6(3) . . ?
N8B Sb4B N6B 78.5(3) . . ?
N4B Sb4B N6B 77.7(3) . . ?
N2B Sb4B N6B 125.6(3) . . ?
C32B N1B C1B 121.7(10) . . ?
C8B N2B C1B 108.6(8) . . ?
C8B N2B Sb4B 120.4(6) . . ?
C1B N2B Sb4B 121.2(6) . . ?
C8B N3B C9B 124.5(9) . . ?
C9B N4B C16B 106.5(8) . . ?
C9B N4B Sb4B 120.4(6) . . ?
C16B N4B Sb4B 124.0(6) . . ?
C17B N5B C16B 122.6(9) . . ?
C17B N6B C24B 109.3(8) . . ?
C17B N6B Sb4B 123.7(7) . . ?
C24B N6B Sb4B 120.9(6) . . ?
C24B N7B C25B 123.4(9) . . ?
C25B N8B C32B 106.6(8) . . ?
C25B N8B Sb4B 124.8(6) . . ?
C32B N8B Sb4B 122.0(7) . . ?
N1B C1B N2B 129.2(10) . . ?
N1B C1B C2B 124.2(9) . . ?
N2B C1B C2B 106.6(9) . . ?
C7B C2B C3B 120.0(10) . . ?
C7B C2B C1B 108.5(9) . . ?
C3B C2B C1B 131.4(11) . . ?
C4B C3B C2B 118.7(11) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C3B C4B C5B 121.2(11) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C6B C5B C4B 119.5(11) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C7B 119.7(11) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B H6B 120.2 . . ?
C2B C7B C6B 120.6(10) . . ?
C2B C7B C8B 108.0(9) . . ?
C6B C7B C8B 131.4(10) . . ?
N3B C8B N2B 125.8(9) . . ?
N3B C8B C7B 125.5(9) . . ?
N2B C8B C7B 108.3(9) . . ?
N4B C9B N3B 126.2(9) . . ?
N4B C9B C10B 112.9(9) . . ?
N3B C9B C10B 120.6(10) . . ?
C11B C10B C15B 120.7(10) . . ?
C11B C10B C9B 135.6(11) . . ?
C15B C10B C9B 103.7(9) . . ?
C10B C11B C12B 118.2(12) . . ?
C10B C11B H11B 120.9 . . ?
C12B C11B H11B 120.9 . . ?
C11B C12B C13B 120.6(12) . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B H12B 119.7 . . ?
C14B C13B C12B 122.8(11) . . ?
C14B C13B H13B 118.6 . . ?
C12B C13B H13B 118.6 . . ?
C13B C14B C15B 116.8(11) . . ?
C13B C14B H14B 121.6 . . ?
C15B C14B H14B 121.6 . . ?
C14B C15B C16B 132.2(11) . . ?
C14B C15B C10B 120.9(10) . . ?
C16B C15B C10B 107.0(9) . . ?
N5B C16B N4B 126.5(9) . . ?
N5B C16B C15B 123.6(9) . . ?
N4B C16B C15B 109.9(10) . . ?
N5B C17B N6B 128.9(10) . . ?
N5B C17B C18B 122.8(9) . . ?
N6B C17B C18B 108.3(9) . . ?
C19B C18B C23B 120.8(10) . . ?
C19B C18B C17B 131.1(10) . . ?
C23B C18B C17B 107.9(9) . . ?
C20B C19B C18B 116.8(10) . . ?
C20B C19B H19B 121.6 . . ?
C18B C19B H19B 121.6 . . ?
C19B C20B C21B 121.7(11) . . ?
C19B C20B H20B 119.1 . . ?
C21B C20B H20B 119.1 . . ?
C20B C21B C22B 122.7(11) . . ?
C20B C21B H21B 118.7 . . ?
C22B C21B H21B 118.7 . . ?
C23B C22B C21B 115.3(11) . . ?
C23B C22B H22B 122.3 . . ?
C21B C22B H22B 122.3 . . ?
C22B C23B C18B 122.4(10) . . ?
C22B C23B C24B 131.6(10) . . ?
C18B C23B C24B 106.0(10) . . ?
N7B C24B N6B 127.8(9) . . ?
N7B C24B C23B 123.7(10) . . ?
N6B C24B C23B 108.4(9) . . ?
N7B C25B N8B 125.0(9) . . ?
N7B C25B C26B 121.7(10) . . ?
N8B C25B C26B 113.3(9) . . ?
C27B C26B C31B 120.4(10) . . ?
C27B C26B C25B 134.2(11) . . ?
C31B C26B C25B 105.3(9) . . ?
C26B C27B C28B 120.9(12) . . ?
C26B C27B H27B 119.6 . . ?
C28B C27B H27B 119.6 . . ?
C27B C28B C29B 117.0(11) . . ?
C27B C28B H28B 121.5 . . ?
C29B C28B H28B 121.5 . . ?
C30B C29B C28B 124.1(11) . . ?
C30B C29B H29B 117.9 . . ?
C28B C29B H29B 117.9 . . ?
C29B C30B C31B 113.8(10) . . ?
C29B C30B H30B 123.1 . . ?
C31B C30B H30B 123.1 . . ?
C30B C31B C26B 123.7(10) . . ?
C30B C31B C32B 126.4(11) . . ?
C26B C31B C32B 109.9(10) . . ?
N1B C32B N8B 128.8(10) . . ?
N1B C32B C31B 126.3(11) . . ?
N8B C32B C31B 104.8(10) . . ?
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 I8 2.6965(12) . ?
Sb1 I7 2.7668(13) . ?
Sb1 I5 2.8744(11) . ?
Sb1 I1 3.1765(14) . ?
Sb1 I3 3.2329(11) . ?
Sb2 I6 2.7375(11) . ?
Sb2 I4 2.8302(10) . ?
Sb2 I3 2.9834(13) . ?
Sb2 I2 3.0061(13) . ?
Sb2 I1 3.1856(11) . ?
Sb3 Br2 2.5659(14) . ?
Sb3 Br3 2.6320(15) . ?
Sb3 Br1 2.6888(12) . ?
Sb4 N4 2.178(8) . ?
Sb4 N6 2.190(9) . ?
Sb4 N2 2.190(8) . ?
Sb4 N8 2.206(8) . ?
N1 C32 1.286(11) . ?
N1 C1 1.318(12) . ?
N2 C8 1.365(11) . ?
N2 C1 1.389(12) . ?
N3 C8 1.327(11) . ?
N3 C9 1.359(12) . ?
N4 C9 1.328(11) . ?
N4 C16 1.385(13) . ?
N5 C17 1.285(12) . ?
N5 C16 1.334(13) . ?
N6 C24 1.371(12) . ?
N6 C17 1.408(12) . ?
N7 C24 1.307(12) . ?
N7 C25 1.326(12) . ?
N8 C32 1.391(12) . ?
N8 C25 1.396(11) . ?
C1 C2 1.438(13) . ?
C2 C7 1.386(13) . ?
C2 C3 1.398(14) . ?
C3 C4 1.376(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.329(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.466(13) . ?
C9 C10 1.470(13) . ?
C10 C11 1.391(14) . ?
C10 C15 1.396(14) . ?
C11 C12 1.295(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.431(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.467(14) . ?
C17 C18 1.459(14) . ?
C18 C19 1.355(14) . ?
C18 C23 1.404(15) . ?
C19 C20 1.458(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.473(14) . ?
C25 C26 1.440(13) . ?
C26 C31 1.405(13) . ?
C26 C27 1.423(12) . ?
C27 C28 1.390(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.350(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.446(14) . ?
Sb4B N8B 2.146(8) . ?
Sb4B N4B 2.181(7) . ?
Sb4B N2B 2.202(7) . ?
Sb4B N6B 2.205(8) . ?
N1B C32B 1.277(13) . ?
N1B C1B 1.301(12) . ?
N2B C8B 1.395(11) . ?
N2B C1B 1.403(11) . ?
N3B C8B 1.299(11) . ?
N3B C9B 1.352(11) . ?
N4B C9B 1.341(11) . ?
N4B C16B 1.399(11) . ?
N5B C17B 1.295(11) . ?
N5B C16B 1.348(12) . ?
N6B C17B 1.364(11) . ?
N6B C24B 1.394(11) . ?
N7B C24B 1.336(11) . ?
N7B C25B 1.345(11) . ?
N8B C25B 1.377(11) . ?
N8B C32B 1.474(13) . ?
C1B C2B 1.439(13) . ?
C2B C7B 1.381(13) . ?
C2B C3B 1.392(13) . ?
C3B C4B 1.381(13) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.385(14) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.377(13) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.384(13) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.414(13) . ?
C9B C10B 1.444(13) . ?
C10B C11B 1.384(13) . ?
C10B C15B 1.437(13) . ?
C11B C12B 1.398(14) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.402(15) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.386(13) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.403(12) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.426(12) . ?
C17B C18B 1.431(12) . ?
C18B C19B 1.411(12) . ?
C18B C23B 1.416(13) . ?
C19B C20B 1.378(13) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.401(14) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.409(14) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.390(13) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.435(13) . ?
C25B C26B 1.457(13) . ?
C26B C27B 1.309(13) . ?
C26B C31B 1.387(13) . ?
C27B C28B 1.365(14) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.423(15) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.360(14) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.367(13) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.513(14) . ?
