#------------------------------------------------------------------------------
#$Date: 2017-09-04 16:43:19 +0300 (Mon, 04 Sep 2017) $
#$Revision: 200152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345977.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_4345977
loop_
_publ_author_name
'Yang, Mengxi'
'Gabbaï, François P'
_publ_section_title
;
 Synthesis and Properties of Triarylhalostibonium Cations.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8644
_journal_page_last               8650
_journal_paper_doi               10.1021/acs.inorgchem.7b00293
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         '1(C28 H33 F4 O3 S Sb)'
_chemical_formula_sum            'C28 H33 F4 O3 S Sb'
_chemical_formula_weight         647.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-06-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   27.1408(10)
_cell_length_b                   27.1408(10)
_cell_length_c                   12.7751(6)
_cell_measurement_reflns_used    9290
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      2.334
_cell_volume                     8149.7(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 1.000
_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  0.1853
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39533
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.501
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8417.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0601
_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)+78.0352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5683
_reflns_number_total             6372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00293_si_003.cif
_cod_data_source_block           4_Mes3SbF(OTf)
_cod_original_cell_volume        8149.7(7)
_cod_database_code               4345977
_shelxl_version_number           2014-3
_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   0.945
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97(4) 0.03(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
S2 \\sim O5 \\sim O6 \\sim C38 \\sim F6 \\sim F7 \\sim F8: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O5) = Uanis(O6)
Uanis(O4) = Uanis(Sb2)
4. Rigid body (RIGU) restrains
 S2, O5, O6, C38, F6, F7, F8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{O1, S1, O2, O3, C28, F2, F3, F4} sigma for 1-2: 0.005, 1-3: 0.04
as
{O4, S2, O5, O6, C38, F6, F7, F8}
6. Others
 Fixed Sof: O4(0.33333) S2(0.33333) O5(0.33333) O6(0.33333) C38(0.33333)
 F6(0.33333) F7(0.33333) F8(0.33333)
7.a Riding coordinates:
 C8(H8A,H8B,H8C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C31(H31), C33(H33)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.49241(4) 0.48800(3) 0.90719(7) 0.0215(2) Uani 1 1 d . . . . .
F1 F 0.4978(3) 0.4933(4) 0.7552(5) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.5192(6) 0.4275(5) 0.9113(10) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.4881(7) 0.3765(6) 0.9630(10) 0.032(4) Uani 1 1 d . . . . .
C3 C 0.5049(6) 0.3362(6) 0.9589(11) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.4838 0.3015 0.9963 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5525(7) 0.3456(7) 0.9008(12) 0.045(4) Uani 1 1 d . . . . .
C5 C 0.5829(6) 0.3968(6) 0.8485(11) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.6154 0.4035 0.8092 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5680(6) 0.4389(6) 0.8511(10) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.4338(6) 0.3607(6) 1.0278(11) 0.037(3) Uani 1 1 d . . . . .
H7A H 0.4434 0.3662 1.1024 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.4052 0.3208 1.0151 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.4184 0.3851 1.0067 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.5701(8) 0.3010(7) 0.8946(16) 0.066(6) Uani 1 1 d . . . . .
H8A H 0.5474 0.2705 0.9420 0.099 Uiso 1 1 d R . . . .
H8B H 0.6094 0.3181 0.9142 0.099 Uiso 1 1 d R . . . .
H8C H 0.5652 0.2863 0.8247 0.099 Uiso 1 1 d R . . . .
C9 C 0.6043(6) 0.4921(6) 0.7911(11) 0.032(3) Uani 1 1 d . . . . .
H9A H 0.5904 0.4874 0.7189 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.6437 0.5000 0.7911 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.6026 0.5239 0.8239 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4052(5) 0.4609(5) 0.9027(9) 0.021(3) Uani 1 1 d . . . . .
C11 C 0.3692(6) 0.4140(6) 0.8360(11) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.3145(6) 0.4020(5) 0.8234(9) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.2909 0.3721 0.7768 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2906(6) 0.4306(5) 0.8745(10) 0.029(3) Uani 1 1 d . . . . .
C14 C 0.3254(5) 0.4752(5) 0.9390(10) 0.027(3) Uani 1 1 d . . . . .
H14 H 0.3104 0.4961 0.9728 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3830(6) 0.4909(6) 0.9565(11) 0.028(3) Uani 1 1 d . . . . .
C16 C 0.3889(6) 0.3790(5) 0.7810(10) 0.034(3) Uani 1 1 d . . . . .
H16A H 0.4304 0.4003 0.7754 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.3722 0.3696 0.7107 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.3770 0.3438 0.8204 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.2305(6) 0.4164(6) 0.8560(11) 0.034(3) Uani 1 1 d . . . . .
H17A H 0.2182 0.3989 0.7867 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.2282 0.4512 0.8593 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.2059 0.3896 0.9098 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.4162(6) 0.5398(6) 1.0293(10) 0.028(3) Uani 1 1 d . . . . .
H18A H 0.4097 0.5259 1.1016 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.4037 0.5678 1.0210 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.4568 0.5576 1.0128 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.5521(5) 0.5742(5) 0.9227(9) 0.024(3) Uani 1 1 d . . . . .
C20 C 0.5443(6) 0.6159(5) 0.8701(10) 0.026(3) Uani 1 1 d . . . . .
C21 C 0.5872(5) 0.6716(5) 0.8725(10) 0.025(3) Uani 1 1 d . . . . .
H21 H 0.5819 0.6989 0.8354 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6383(6) 0.6904(5) 0.9263(9) 0.025(3) Uani 1 1 d . . . . .
C23 C 0.6448(5) 0.6498(5) 0.9795(10) 0.024(3) Uani 1 1 d . . . . .
H23 H 0.6786 0.6619 1.0189 0.028 Uiso 1 1 calc R . . . .
C24 C 0.6041(6) 0.5917(6) 0.9786(10) 0.020(3) Uani 1 1 d . . . . .
C25 C 0.4911(6) 0.6011(6) 0.8091(10) 0.028(3) Uani 1 1 d . . . . .
H25A H 0.4722 0.5610 0.7885 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.5012 0.6250 0.7463 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.4653 0.6078 0.8528 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.6828(6) 0.7508(6) 0.9303(11) 0.033(3) Uani 1 1 d . . . . .
H26A H 0.6754 0.7719 0.8762 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.7201 0.7542 0.9179 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.6825 0.7664 0.9993 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.6193(5) 0.5519(5) 1.0330(9) 0.025(3) Uani 1 1 d . . . . .
H27A H 0.5852 0.5144 1.0404 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.6349 0.5670 1.1024 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.6478 0.5484 0.9915 0.037 Uiso 1 1 calc GR . . . .
O1 O 0.4856(4) 0.4868(4) 1.0887(7) 0.029(3) Uani 1 1 d D . . . .
S1 S 0.49042(14) 0.47564(13) 1.1990(2) 0.0271(7) Uani 1 1 d D . . . .
O2 O 0.4376(4) 0.4426(4) 1.2479(8) 0.045(3) Uani 1 1 d D . . . .
O3 O 0.5339(5) 0.4619(4) 1.2182(8) 0.051(3) Uani 1 1 d D . . . .
C28 C 0.5178(6) 0.5459(6) 1.2568(10) 0.033(3) Uani 1 1 d D . . . .
F2 F 0.4786(5) 0.5627(5) 1.2571(8) 0.058(3) Uani 1 1 d D . . . .
F3 F 0.5326(4) 0.5468(4) 1.3538(6) 0.059(3) Uani 1 1 d D . . . .
F4 F 0.5619(4) 0.5863(4) 1.2051(7) 0.063(3) Uani 1 1 d D . . . .
Sb2 Sb 0.3333 0.6667 0.57324(11) 0.0232(4) Uani 1 3 d S T P . .
F5 F 0.3333 0.6667 0.4199(9) 0.022(3) Uani 1 3 d S T P A .
C29 C 0.3646(5) 0.6082(5) 0.5786(10) 0.025(3) Uani 1 1 d . . . . .
C30 C 0.4148(6) 0.6243(6) 0.5199(10) 0.029(3) Uani 1 1 d . . . . .
C31 C 0.4313(6) 0.5829(6) 0.5152(11) 0.035(3) Uani 1 1 d . . . . .
H31 H 0.4648 0.5916 0.4773 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4015(6) 0.5299(6) 0.5625(11) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.3545(7) 0.5196(6) 0.6188(10) 0.042(4) Uani 1 1 d . . . . .
H33 H 0.3343 0.4840 0.6535 0.050 Uiso 1 1 calc R . . . .
C34 C 0.3340(7) 0.5570(6) 0.6293(10) 0.031(3) Uani 1 1 d . . . . .
C35 C 0.4514(6) 0.6791(6) 0.4638(11) 0.033(3) Uani 1 1 d . . . . .
H35A H 0.4528 0.6716 0.3892 0.050 Uiso 1 1 calc GR . . . .
H35B H 0.4899 0.6976 0.4931 0.050 Uiso 1 1 calc GR . . . .
H35C H 0.4353 0.7042 0.4724 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.4201(7) 0.4864(8) 0.5508(13) 0.044(5) Uani 1 1 d . . . . .
H36A H 0.4365 0.4897 0.4811 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.3871 0.4482 0.5597 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.4487 0.4930 0.6042 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.2817(7) 0.5389(7) 0.6947(11) 0.043(4) Uani 1 1 d . . . . .
H37A H 0.2913 0.5397 0.7689 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.2525 0.5002 0.6752 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.2671 0.5649 0.6827 0.065 Uiso 1 1 calc GR . . . .
O4 O 0.336(2) 0.6748(13) 0.7561(11) 0.0232(4) Uani 0.3333 1 d D . . A -1
S2 S 0.3190(5) 0.6751(7) 0.8644(7) 0.034(3) Uani 0.3333 1 d D U . A -1
O5 O 0.3413(15) 0.7316(9) 0.897(2) 0.046(5) Uani 0.3333 1 d D U . A -1
O6 O 0.2608(8) 0.6362(15) 0.890(2) 0.046(5) Uani 0.3333 1 d D U . A -1
C38 C 0.3613(11) 0.6523(12) 0.9379(19) 0.068(7) Uani 0.3333 1 d D U . A -1
F6 F 0.3434(14) 0.5976(12) 0.913(3) 0.080(8) Uani 0.3333 1 d D U . A -1
F7 F 0.3515(13) 0.6513(15) 1.0373(17) 0.073(7) Uani 0.3333 1 d D U . A -1
F8 F 0.4161(10) 0.6872(15) 0.919(3) 0.073(8) Uani 0.3333 1 d D U . A -1
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
F1 Sb1 C1 92.3(4) . .
F1 Sb1 C10 91.7(4) . .
F1 Sb1 C19 91.4(4) . .
F1 Sb1 O1 176.5(3) . .
C1 Sb1 O1 91.2(4) . .
C10 Sb1 C1 119.7(5) . .
C10 Sb1 O1 87.4(4) . .
C19 Sb1 C1 119.8(5) . .
C19 Sb1 C10 120.2(4) . .
C19 Sb1 O1 86.1(4) . .
C2 C1 Sb1 121.4(11) . .
C2 C1 C6 120.7(12) . .
C6 C1 Sb1 117.6(9) . .
C1 C2 C3 120.0(14) . .
C1 C2 C7 123.5(13) . .
C3 C2 C7 116.5(13) . .
C2 C3 H3 119.5 . .
C2 C3 C4 121.1(14) . .
C4 C3 H3 119.5 . .
C3 C4 C8 121.0(16) . .
C5 C4 C3 118.2(13) . .
C5 C4 C8 120.8(17) . .
C4 C5 H5 118.6 . .
C4 C5 C6 122.9(14) . .
C6 C5 H5 118.6 . .
C1 C6 C9 125.5(11) . .
C5 C6 C1 117.1(13) . .
C5 C6 C9 117.5(13) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 108.5 . .
C4 C8 H8C 110.3 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 Sb1 118.5(9) . .
C15 C10 Sb1 121.1(9) . .
C15 C10 C11 120.2(12) . .
C10 C11 C16 123.1(12) . .
C12 C11 C10 117.5(13) . .
C12 C11 C16 119.4(12) . .
C11 C12 H12 117.8 . .
C11 C12 C13 124.4(13) . .
C13 C12 H12 117.8 . .
C12 C13 C17 122.1(12) . .
C14 C13 C12 117.7(13) . .
C14 C13 C17 120.1(12) . .
C13 C14 H14 119.1 . .
C13 C14 C15 121.7(13) . .
C15 C14 H14 119.1 . .
C10 C15 C14 118.4(12) . .
C10 C15 C18 125.0(12) . .
C14 C15 C18 116.6(12) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 Sb1 120.5(9) . .
C20 C19 C24 119.1(12) . .
C24 C19 Sb1 120.1(9) . .
C19 C20 C25 122.4(12) . .
C21 C20 C19 119.0(12) . .
C21 C20 C25 118.6(11) . .
C20 C21 H21 118.1 . .
C20 C21 C22 123.8(11) . .
C22 C21 H21 118.1 . .
C21 C22 C26 122.4(11) . .
C23 C22 C21 116.8(11) . .
C23 C22 C26 120.7(12) . .
C22 C23 H23 118.3 . .
C22 C23 C24 123.4(12) . .
C24 C23 H23 118.3 . .
C19 C24 C27 124.8(11) . .
C23 C24 C19 117.9(12) . .
C23 C24 C27 117.3(12) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
S1 O1 Sb1 161.9(6) . .
O1 S1 C28 101.9(6) . .
O2 S1 O1 113.2(6) . .
O2 S1 O3 118.2(7) . .
O2 S1 C28 103.9(6) . .
O3 S1 O1 113.0(6) . .
O3 S1 C28 104.3(6) . .
F2 C28 S1 112.2(9) . .
F3 C28 S1 111.5(10) . .
F3 C28 F2 106.2(11) . .
F3 C28 F4 108.4(11) . .
F4 C28 S1 112.9(9) . .
F4 C28 F2 105.0(12) . .
F5 Sb2 C29 91.8(3) . .
F5 Sb2 C29 91.8(4) . 3_565
F5 Sb2 C29 91.8(4) . 2_665
F5 Sb2 O4 175.2(7) . .
C29 Sb2 C29 119.90(4) 3_565 .
C29 Sb2 C29 119.90(5) 2_665 .
C29 Sb2 C29 119.90(4) 3_565 2_665
C29 Sb2 O4 88.9(13) 3_565 .
C29 Sb2 O4 91.9(10) . .
C29 Sb2 O4 83.7(9) 2_665 .
C30 C29 Sb2 115.5(9) . .
C34 C29 Sb2 120.1(10) . .
C34 C29 C30 124.1(13) . .
C29 C30 C35 128.0(13) . .
C31 C30 C29 114.7(12) . .
C31 C30 C35 117.3(12) . .
C30 C31 H31 118.0 . .
C32 C31 C30 123.9(13) . .
C32 C31 H31 118.0 . .
C31 C32 C36 121.3(14) . .
C33 C32 C31 116.2(13) . .
C33 C32 C36 122.4(14) . .
C32 C33 H33 117.4 . .
C32 C33 C34 125.2(14) . .
C34 C33 H33 117.4 . .
C29 C34 C33 115.8(14) . .
C29 C34 C37 125.9(13) . .
C33 C34 C37 118.3(13) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
S2 O4 Sb2 162(3) . .
O4 S2 C38 103.4(18) . .
O5 S2 O4 108.8(18) . .
O5 S2 O6 117.1(16) . .
O5 S2 C38 102.7(17) . .
O6 S2 O4 116(2) . .
O6 S2 C38 106.6(18) . .
F6 C38 S2 108(2) . .
F7 C38 S2 110.8(18) . .
F7 C38 F6 105(2) . .
F7 C38 F8 110(2) . .
F8 C38 S2 110(2) . .
F8 C38 F6 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F1 1.948(7) .
Sb1 C1 2.101(12) .
Sb1 C10 2.098(12) .
Sb1 C19 2.086(13) .
Sb1 O1 2.325(9) .
C1 C2 1.379(19) .
C1 C6 1.426(19) .
C2 C3 1.38(2) .
C2 C7 1.553(19) .
C3 H3 0.9500 .
C3 C4 1.40(2) .
C4 C5 1.38(2) .
C4 C8 1.509(19) .
C5 H5 0.9500 .
C5 C6 1.392(17) .
C6 C9 1.489(19) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9593 .
C8 H8B 0.9600 .
C8 H8C 0.9601 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.434(17) .
C10 C15 1.411(18) .
C11 C12 1.361(19) .
C11 C16 1.480(19) .
C12 H12 0.9500 .
C12 C13 1.397(18) .
C13 C14 1.376(17) .
C13 C17 1.495(19) .
C14 H14 0.9500 .
C14 C15 1.419(18) .
C15 C18 1.496(17) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.420(16) .
C19 C24 1.435(18) .
C20 C21 1.370(17) .
C20 C25 1.508(18) .
C21 H21 0.9500 .
C21 C22 1.396(18) .
C22 C23 1.378(16) .
C22 C26 1.472(18) .
C23 H23 0.9500 .
C23 C24 1.403(18) .
C24 C27 1.505(17) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O1 S1 1.461(10) .
S1 O2 1.402(10) .
S1 O3 1.426(10) .
S1 C28 1.821(13) .
C28 F2 1.350(16) .
C28 F3 1.299(14) .
C28 F4 1.326(16) .
Sb2 F5 1.958(12) .
Sb2 C29 2.142(12) 2_665
Sb2 C29 2.142(12) .
Sb2 C29 2.142(12) 3_565
Sb2 O4 2.344(15) .
C29 C30 1.420(19) .
C29 C34 1.374(19) .
C30 C31 1.40(2) .
C30 C35 1.496(19) .
C31 H31 0.9500 .
C31 C32 1.39(2) .
C32 C33 1.36(2) .
C32 C36 1.50(2) .
C33 H33 0.9500 .
C33 C34 1.39(2) .
C34 C37 1.50(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O4 S2 1.460(12) .
S2 O5 1.402(12) .
S2 O6 1.429(12) .
S2 C38 1.817(15) .
C38 F6 1.348(18) .
C38 F7 1.296(15) .
C38 F8 1.326(17) .
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
Sb1 C1 C2 C3 176.1(10)
Sb1 C1 C2 C7 -4.0(18)
Sb1 C1 C6 C5 -175.6(9)
Sb1 C1 C6 C9 4.5(17)
Sb1 C10 C11 C12 -171.4(9)
Sb1 C10 C11 C16 8.2(17)
Sb1 C10 C15 C14 171.5(9)
Sb1 C10 C15 C18 -6.7(18)
Sb1 C19 C20 C21 -172.8(9)
Sb1 C19 C20 C25 5.4(17)
Sb1 C19 C24 C23 174.9(9)
Sb1 C19 C24 C27 -2.5(17)
Sb1 O1 S1 O2 -116(2)
Sb1 O1 S1 O3 21(2)
Sb1 O1 S1 C28 133(2)
C1 C2 C3 C4 -2(2)
C2 C1 C6 C5 -0.8(19)
C2 C1 C6 C9 179.3(13)
C2 C3 C4 C5 1(2)
C2 C3 C4 C8 -178.7(13)
C3 C4 C5 C6 0(2)
C4 C5 C6 C1 0.2(19)
C4 C5 C6 C9 -179.8(13)
C6 C1 C2 C3 1(2)
C6 C1 C2 C7 -178.6(12)
C7 C2 C3 C4 178.5(12)
C8 C4 C5 C6 179.4(12)
C10 C11 C12 C13 -3.0(19)
C11 C10 C15 C14 -2.9(19)
C11 C10 C15 C18 178.9(12)
C11 C12 C13 C14 2.4(19)
C11 C12 C13 C17 178.7(12)
C12 C13 C14 C15 -2.0(19)
C13 C14 C15 C10 2.3(19)
C13 C14 C15 C18 -179.3(12)
C15 C10 C11 C12 3.1(18)
C15 C10 C11 C16 -177.2(12)
C16 C11 C12 C13 177.4(12)
C17 C13 C14 C15 -178.4(12)
C19 C20 C21 C22 -1.8(19)
C20 C19 C24 C23 0.7(18)
C20 C19 C24 C27 -176.7(11)
C20 C21 C22 C23 -0.1(19)
C20 C21 C22 C26 -177.8(12)
C21 C22 C23 C24 2.4(19)
C22 C23 C24 C19 -2.7(19)
C22 C23 C24 C27 174.9(12)
C24 C19 C20 C21 1.4(18)
C24 C19 C20 C25 179.6(12)
C25 C20 C21 C22 180.0(12)
C26 C22 C23 C24 -179.9(12)
O1 S1 C28 F2 69.8(11)
O1 S1 C28 F3 -171.1(10)
O1 S1 C28 F4 -48.7(11)
O2 S1 C28 F2 -48.0(12)
O2 S1 C28 F3 71.1(11)
O2 S1 C28 F4 -166.5(10)
O3 S1 C28 F2 -172.4(10)
O3 S1 C28 F3 -53.3(11)
O3 S1 C28 F4 69.1(11)
Sb2 C29 C30 C31 -173.5(9)
Sb2 C29 C30 C35 6.5(19)
Sb2 C29 C34 C33 173.2(10)
Sb2 C29 C34 C37 -7.5(19)
Sb2 O4 S2 O5 -103(6)
Sb2 O4 S2 O6 32(7)
Sb2 O4 S2 C38 148(6)
C29 C30 C31 C32 1(2)
C30 C29 C34 C33 -1(2)
C30 C29 C34 C37 178.2(13)
C30 C31 C32 C33 -2(2)
C30 C31 C32 C36 177.5(13)
C31 C32 C33 C34 2(2)
C32 C33 C34 C29 0(2)
C32 C33 C34 C37 -179.8(13)
C34 C29 C30 C31 1(2)
C34 C29 C30 C35 -178.9(13)
C35 C30 C31 C32 -179.5(13)
C36 C32 C33 C34 -177.5(13)
O4 S2 C38 F6 -67(3)
O4 S2 C38 F7 179(3)
O4 S2 C38 F8 58(3)
O5 S2 C38 F6 180(2)
O5 S2 C38 F7 66(3)
O5 S2 C38 F8 -56(3)
O6 S2 C38 F6 56(2)
O6 S2 C38 F7 -58(3)
O6 S2 C38 F8 -179(3)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(4)
2 0.03(4)
