#------------------------------------------------------------------------------
#$Date: 2025-12-10 00:06:53 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304143 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135317.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_7135317
loop_
_publ_author_name
'NGUYEN, THIEN'
'González-Ortiz, Francisca'
'Camaret, Ethan'
'PARK, GYEONGJIN'
_publ_section_title
;
 From Oxygen Atom Transfer by Stibine Oxide to Hydroxoantimony Formation
 via Lewis Acid Capture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06702B
_journal_year                    2026
_chemical_formula_moiety         'C30 H11 B F15 O Sb, 0.5(C7 H8)'
_chemical_formula_sum            'C33.5 H15 B F15 O Sb'
_chemical_formula_weight         851.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-05 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.943(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1599(10)
_cell_length_b                   15.9561(15)
_cell_length_c                   19.0317(18)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.489
_cell_measurement_theta_min      2.487
_cell_volume                     3038.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82622
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8770.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8139
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0219
_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)+(0.0173P)²+3.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7572
_reflns_number_total             8139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06702b2.cif
_cod_data_source_block           jp016_a
_cod_original_formula_sum        'C33.50 H15 B F15 O Sb'
_cod_database_code               7135317
_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   0.861
_shelx_estimated_absorpt_t_min   0.747
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 C37-C36 = C37-C32
 2.52 with sigma of 0.04
 C31-C35
 2.42 with sigma of 0.04
 C31-C33
 2.41 with sigma of 0.04
 C36-C34
 2.39 with sigma of 0.04
 C35-C33 = C34-C32
 2.4 with sigma of 0.04
 C31-C36 \\sim C36-C35 \\sim C35-C34 \\sim C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 C31-C33 \\sim C31-C35 \\sim C32-C34 \\sim C36-C32 \\sim C35-C33 \\sim C36-C34
 with sigma of 0.04
 C37-C32 \\sim C37-C36
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31, C32, C33, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
6.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.48631(2) 0.50411(2) 0.62349(2) 0.01303(3) Uani 1 1 d . . . . .
F1 F 0.62668(9) 0.68311(5) 0.80387(5) 0.01859(18) Uani 1 1 d . . . . .
F2 F 0.89185(10) 0.67036(6) 0.82306(6) 0.0251(2) Uani 1 1 d . . . . .
F3 F 1.01128(9) 0.51805(7) 0.82358(6) 0.0273(2) Uani 1 1 d . . . . .
F4 F 0.85809(10) 0.37655(7) 0.80855(7) 0.0294(2) Uani 1 1 d . . . . .
F5 F 0.59354(9) 0.38665(6) 0.79232(6) 0.0215(2) Uani 1 1 d . . . . .
F6 F 0.20396(9) 0.47478(6) 0.67507(5) 0.01921(18) Uani 1 1 d . . . . .
F7 F 0.05025(9) 0.34874(6) 0.69985(5) 0.0237(2) Uani 1 1 d . . . . .
F8 F 0.10109(10) 0.26289(6) 0.82630(6) 0.0265(2) Uani 1 1 d . . . . .
F9 F 0.30680(11) 0.31150(7) 0.92828(6) 0.0325(3) Uani 1 1 d . . . . .
F10 F 0.45978(10) 0.44291(7) 0.90651(5) 0.0243(2) Uani 1 1 d . . . . .
F11 F 0.19605(9) 0.65031(6) 0.72937(5) 0.01997(19) Uani 1 1 d . . . . .
F12 F 0.09296(9) 0.77237(6) 0.79894(6) 0.0249(2) Uani 1 1 d . . . . .
F13 F 0.20405(12) 0.81061(7) 0.93637(6) 0.0325(3) Uani 1 1 d . . . . .
F14 F 0.42438(11) 0.72611(7) 1.00051(5) 0.0301(2) Uani 1 1 d . . . . .
F15 F 0.53735(9) 0.60981(6) 0.93036(5) 0.02111(19) Uani 1 1 d . . . . .
O1 O 0.41683(10) 0.57722(6) 0.70186(5) 0.01267(19) Uani 1 1 d D . . . .
H1 H 0.3445(13) 0.6030(12) 0.6861(10) 0.019 Uiso 1 1 d D U . . .
C1 C 0.36582(15) 0.57861(10) 0.54302(8) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.22613(16) 0.57348(12) 0.53488(9) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.186294 0.534978 0.563004 0.027 Uiso 1 1 calc R U . . .
C3 C 0.14562(18) 0.62438(13) 0.48593(9) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.051205 0.621821 0.481952 0.033 Uiso 1 1 calc R U . . .
C4 C 0.20222(19) 0.67866(11) 0.44305(9) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.146809 0.713404 0.409758 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3403(2) 0.68237(11) 0.44866(9) 0.0257(3) Uani 1 1 d . . . . .
H5 H 0.379135 0.718599 0.418313 0.031 Uiso 1 1 calc R U . . .
C6 C 0.42188(17) 0.63297(10) 0.49881(8) 0.0200(3) Uani 1 1 d . . . . .
H6 H 0.516258 0.636338 0.502908 0.024 Uiso 1 1 calc R U . . .
C7 C 0.66431(14) 0.57514(10) 0.62912(8) 0.0146(3) Uani 1 1 d . . . . .
C8 C 0.66803(15) 0.66262(10) 0.63201(8) 0.0182(3) Uani 1 1 d . . . . .
H8 H 0.587841 0.693399 0.631546 0.022 Uiso 1 1 calc R U . . .
C9 C 0.78862(17) 0.70466(11) 0.63557(9) 0.0223(3) Uani 1 1 d . . . . .
H9 H 0.790822 0.764141 0.637623 0.027 Uiso 1 1 calc R U . . .
C10 C 0.90591(16) 0.65998(12) 0.63612(9) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.988081 0.688964 0.637814 0.030 Uiso 1 1 calc R U . . .
C11 C 0.90353(17) 0.57354(12) 0.63423(10) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.984180 0.543141 0.635045 0.033 Uiso 1 1 calc R U . . .
C12 C 0.78297(16) 0.53065(11) 0.63111(9) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.781760 0.471126 0.630340 0.024 Uiso 1 1 calc R U . . .
C13 C 0.59497(14) 0.53568(9) 0.80013(7) 0.0121(2) Uani 1 1 d . . . . .
C14 C 0.67932(14) 0.60523(9) 0.80703(8) 0.0140(3) Uani 1 1 d . . . . .
C15 C 0.81687(15) 0.60083(10) 0.81593(8) 0.0171(3) Uani 1 1 d . . . . .
C16 C 0.87811(15) 0.52340(11) 0.81665(8) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.80014(15) 0.45227(10) 0.80896(9) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.66231(14) 0.45936(9) 0.80108(8) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.34203(14) 0.46546(9) 0.78969(8) 0.0125(2) Uani 1 1 d . . . . .
C20 C 0.23519(14) 0.43722(9) 0.74014(8) 0.0137(3) Uani 1 1 d . . . . .
C21 C 0.15280(14) 0.37090(10) 0.75092(8) 0.0166(3) Uani 1 1 d . . . . .
C22 C 0.17726(15) 0.32842(9) 0.81457(9) 0.0186(3) Uani 1 1 d . . . . .
C23 C 0.28236(16) 0.35322(10) 0.86621(9) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.36028(15) 0.42055(10) 0.85352(8) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.37350(14) 0.62389(9) 0.82577(8) 0.0126(2) Uani 1 1 d . . . . .
C26 C 0.25843(14) 0.66775(9) 0.79706(8) 0.0149(3) Uani 1 1 d . . . . .
C27 C 0.20054(15) 0.73035(9) 0.83175(9) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.25741(16) 0.75029(10) 0.90086(9) 0.0206(3) Uani 1 1 d . . . . .
C29 C 0.37000(16) 0.70791(10) 0.93310(8) 0.0198(3) Uani 1 1 d . . . . .
C30 C 0.42579(14) 0.64676(9) 0.89551(8) 0.0153(3) Uani 1 1 d . . . . .
B1 B 0.43307(15) 0.54883(10) 0.78129(8) 0.0111(3) Uani 1 1 d . . . . .
C31 C 1.0676(4) 0.5020(3) 0.9984(2) 0.0410(11) Uani 0.5 1 d D U P A -1
C32 C 0.9690(9) 0.5597(6) 1.0024(9) 0.051(2) Uani 0.5 1 d D U P A -1
H32 H 0.991390 0.617236 1.009834 0.062 Uiso 0.5 1 calc R U P A -1
C33 C 0.8397(6) 0.5351(4) 0.9960(2) 0.0578(14) Uani 0.5 1 d D U P A -1
H33 H 0.771130 0.575687 0.995295 0.069 Uiso 0.5 1 calc R U P A -1
C34 C 0.8067(11) 0.4481(6) 0.9901(8) 0.069(3) Uani 0.5 1 d D U P A -1
H34 H 0.716502 0.431043 0.987764 0.083 Uiso 0.5 1 calc R U P A -1
C35 C 0.9037(5) 0.3891(4) 0.9879(2) 0.0500(12) Uani 0.5 1 d D U P A -1
H35 H 0.882644 0.331241 0.981793 0.060 Uiso 0.5 1 calc R U P A -1
C36 C 1.0344(8) 0.4178(6) 0.9949(9) 0.0434(19) Uani 0.5 1 d D U P A -1
H36 H 1.104210 0.377761 0.997348 0.052 Uiso 0.5 1 calc R U P A -1
C37 C 1.2069(9) 0.5305(6) 1.0031(8) 0.049(2) Uani 0.5 1 d D U P A -1
H37A H 1.267255 0.489660 1.030432 0.074 Uiso 0.5 1 calc R U P A -1
H37B H 1.217882 0.585045 1.027070 0.074 Uiso 0.5 1 calc R U P A -1
H37C H 1.228196 0.535711 0.955010 0.074 Uiso 0.5 1 calc R U P 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'
B B 0.0013 0.0007 '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'
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
O1 Sb1 C1 88.80(5) . . ?
O1 Sb1 C7 93.18(5) . . ?
C7 Sb1 C1 96.68(6) . . ?
Sb1 O1 H1 113.1(14) . . ?
B1 O1 Sb1 122.19(8) . . ?
B1 O1 H1 115.0(14) . . ?
C2 C1 Sb1 119.19(11) . . ?
C6 C1 Sb1 122.14(12) . . ?
C6 C1 C2 118.66(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.44(16) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.35(17) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.93(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.09(16) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.46(16) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 Sb1 123.55(11) . . ?
C12 C7 Sb1 117.08(11) . . ?
C12 C7 C8 119.36(14) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.15(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.12(16) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.15(15) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.17(16) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.02(16) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 113.67(13) . . ?
C14 C13 B1 119.81(12) . . ?
C18 C13 B1 125.95(13) . . ?
F1 C14 C13 119.74(12) . . ?
F1 C14 C15 115.92(13) . . ?
C15 C14 C13 124.33(14) . . ?
F2 C15 C14 121.10(14) . . ?
F2 C15 C16 119.48(13) . . ?
C14 C15 C16 119.41(14) . . ?
F3 C16 C15 120.22(15) . . ?
F3 C16 C17 120.70(15) . . ?
C17 C16 C15 119.07(14) . . ?
F4 C17 C16 119.78(14) . . ?
F4 C17 C18 120.51(14) . . ?
C16 C17 C18 119.71(14) . . ?
F5 C18 C13 120.42(13) . . ?
F5 C18 C17 115.76(13) . . ?
C17 C18 C13 123.80(14) . . ?
C20 C19 C24 113.37(13) . . ?
C20 C19 B1 125.82(13) . . ?
C24 C19 B1 120.54(13) . . ?
F6 C20 C19 120.52(13) . . ?
F6 C20 C21 114.73(13) . . ?
C19 C20 C21 124.75(14) . . ?
F7 C21 C20 120.42(14) . . ?
F7 C21 C22 120.53(14) . . ?
C22 C21 C20 119.05(14) . . ?
F8 C22 C21 120.64(15) . . ?
F8 C22 C23 120.20(15) . . ?
C21 C22 C23 119.16(14) . . ?
F9 C23 C22 119.22(14) . . ?
F9 C23 C24 121.06(15) . . ?
C22 C23 C24 119.72(14) . . ?
F10 C24 C19 119.05(13) . . ?
F10 C24 C23 117.01(13) . . ?
C23 C24 C19 123.93(14) . . ?
C26 C25 B1 121.61(13) . . ?
C30 C25 C26 113.56(13) . . ?
C30 C25 B1 124.72(12) . . ?
F11 C26 C25 119.40(13) . . ?
F11 C26 C27 115.60(13) . . ?
C27 C26 C25 125.00(14) . . ?
F12 C27 C26 121.22(15) . . ?
F12 C27 C28 120.14(14) . . ?
C28 C27 C26 118.63(14) . . ?
F13 C28 C27 120.40(15) . . ?
F13 C28 C29 120.25(15) . . ?
C29 C28 C27 119.35(14) . . ?
F14 C29 C28 119.59(14) . . ?
F14 C29 C30 120.60(15) . . ?
C28 C29 C30 119.80(15) . . ?
F15 C30 C25 120.38(13) . . ?
F15 C30 C29 115.98(13) . . ?
C29 C30 C25 123.63(14) . . ?
O1 B1 C13 100.59(10) . . ?
O1 B1 C19 111.24(11) . . ?
O1 B1 C25 107.53(11) . . ?
C13 B1 C19 115.88(11) . . ?
C13 B1 C25 115.28(12) . . ?
C25 B1 C19 106.06(11) . . ?
C32 C31 C36 118.6(7) . . ?
C32 C31 C37 119.5(7) . . ?
C36 C31 C37 121.8(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.8(7) . . ?
C36 C35 H35 121.6 . . ?
C31 C36 C35 123.1(7) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 O1 2.1088(10) . ?
Sb1 C1 2.1469(15) . ?
Sb1 C7 2.1212(15) . ?
F1 C14 1.3501(17) . ?
F2 C15 1.3393(17) . ?
F3 C16 1.3392(17) . ?
F4 C17 1.3447(18) . ?
F5 C18 1.3497(17) . ?
F6 C20 1.3631(17) . ?
F7 C21 1.3438(17) . ?
F8 C22 1.3423(17) . ?
F9 C23 1.3412(18) . ?
F10 C24 1.3469(17) . ?
F11 C26 1.3626(17) . ?
F12 C27 1.3411(18) . ?
F13 C28 1.3430(17) . ?
F14 C29 1.3382(19) . ?
F15 C30 1.3463(17) . ?
O1 H1 0.851(9) . ?
O1 B1 1.5592(18) . ?
C1 C2 1.403(2) . ?
C1 C6 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 C12 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 C18 1.395(2) . ?
C13 B1 1.635(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.382(2) . ?
C16 C17 1.377(2) . ?
C17 C18 1.387(2) . ?
C19 C20 1.385(2) . ?
C19 C24 1.395(2) . ?
C19 B1 1.644(2) . ?
C20 C21 1.386(2) . ?
C21 C22 1.373(2) . ?
C22 C23 1.379(2) . ?
C23 C24 1.380(2) . ?
C25 C26 1.391(2) . ?
C25 C30 1.391(2) . ?
C25 B1 1.641(2) . ?
C26 C27 1.383(2) . ?
C27 C28 1.379(2) . ?
C28 C29 1.378(2) . ?
C29 C30 1.387(2) . ?
C31 C32 1.374(9) . ?
C31 C36 1.384(9) . ?
C31 C37 1.474(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.356(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.427(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(8) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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
Sb1 O1 B1 C13 56.37(12) . . . . ?
Sb1 O1 B1 C19 -66.93(13) . . . . ?
Sb1 O1 B1 C25 177.35(8) . . . . ?
Sb1 C1 C2 C3 176.43(13) . . . . ?
Sb1 C1 C6 C5 -177.92(12) . . . . ?
Sb1 C7 C8 C9 -179.95(12) . . . . ?
Sb1 C7 C12 C11 179.47(13) . . . . ?
F1 C14 C15 F2 1.9(2) . . . . ?
F1 C14 C15 C16 -177.28(13) . . . . ?
F2 C15 C16 F3 -0.8(2) . . . . ?
F2 C15 C16 C17 -179.71(14) . . . . ?
F3 C16 C17 F4 0.1(2) . . . . ?
F3 C16 C17 C18 -179.30(14) . . . . ?
F4 C17 C18 F5 -0.8(2) . . . . ?
F4 C17 C18 C13 -179.22(14) . . . . ?
F6 C20 C21 F7 -0.9(2) . . . . ?
F6 C20 C21 C22 179.25(13) . . . . ?
F7 C21 C22 F8 1.5(2) . . . . ?
F7 C21 C22 C23 -179.31(14) . . . . ?
F8 C22 C23 F9 -0.4(2) . . . . ?
F8 C22 C23 C24 179.82(14) . . . . ?
F9 C23 C24 F10 -1.0(2) . . . . ?
F9 C23 C24 C19 178.59(15) . . . . ?
F11 C26 C27 F12 -2.3(2) . . . . ?
F11 C26 C27 C28 179.00(13) . . . . ?
F12 C27 C28 F13 1.4(2) . . . . ?
F12 C27 C28 C29 -178.34(14) . . . . ?
F13 C28 C29 F14 1.3(2) . . . . ?
F13 C28 C29 C30 -178.82(15) . . . . ?
F14 C29 C30 F15 -1.6(2) . . . . ?
F14 C29 C30 C25 179.08(14) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 C1 C2 C3 -2.9(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C12 C7 C8 C9 1.1(2) . . . . ?
C13 C14 C15 F2 -179.20(13) . . . . ?
C13 C14 C15 C16 1.6(2) . . . . ?
C14 C13 C18 F5 -177.59(13) . . . . ?
C14 C13 C18 C17 0.7(2) . . . . ?
C14 C13 B1 O1 71.49(15) . . . . ?
C14 C13 B1 C19 -168.49(12) . . . . ?
C14 C13 B1 C25 -43.81(18) . . . . ?
C14 C15 C16 F3 178.46(14) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 F4 179.08(15) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 F5 178.61(14) . . . . ?
C16 C17 C18 C13 0.2(2) . . . . ?
C18 C13 C14 F1 177.18(13) . . . . ?
C18 C13 C14 C15 -1.6(2) . . . . ?
C18 C13 B1 O1 -99.24(15) . . . . ?
C18 C13 B1 C19 20.8(2) . . . . ?
C18 C13 B1 C25 145.47(14) . . . . ?
C19 C20 C21 F7 179.13(13) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C19 C24 F10 -178.92(13) . . . . ?
C20 C19 C24 C23 1.5(2) . . . . ?
C20 C19 B1 O1 -18.41(19) . . . . ?
C20 C19 B1 C13 -132.48(14) . . . . ?
C20 C19 B1 C25 98.22(16) . . . . ?
C20 C21 C22 F8 -178.71(13) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 F9 -179.65(15) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 F10 178.68(14) . . . . ?
C22 C23 C24 C19 -1.7(3) . . . . ?
C24 C19 C20 F6 179.81(13) . . . . ?
C24 C19 C20 C21 -0.3(2) . . . . ?
C24 C19 B1 O1 168.03(12) . . . . ?
C24 C19 B1 C13 53.96(18) . . . . ?
C24 C19 B1 C25 -75.34(16) . . . . ?
C25 C26 C27 F12 176.76(14) . . . . ?
C25 C26 C27 C28 -1.9(2) . . . . ?
C26 C25 C30 F15 -179.85(13) . . . . ?
C26 C25 C30 C29 -0.6(2) . . . . ?
C26 C25 B1 O1 39.56(17) . . . . ?
C26 C25 B1 C13 150.81(13) . . . . ?
C26 C25 B1 C19 -79.54(16) . . . . ?
C26 C27 C28 F13 -179.91(14) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C28 C29 F14 -178.98(15) . . . . ?
C27 C28 C29 C30 0.9(2) . . . . ?
C28 C29 C30 F15 178.50(14) . . . . ?
C28 C29 C30 C25 -0.8(2) . . . . ?
C30 C25 C26 F11 -178.99(13) . . . . ?
C30 C25 C26 C27 2.0(2) . . . . ?
C30 C25 B1 O1 -144.32(13) . . . . ?
C30 C25 B1 C13 -33.07(19) . . . . ?
C30 C25 B1 C19 96.58(16) . . . . ?
B1 C13 C14 F1 5.4(2) . . . . ?
B1 C13 C14 C15 -173.45(14) . . . . ?
B1 C13 C18 F5 -6.4(2) . . . . ?
B1 C13 C18 C17 171.95(14) . . . . ?
B1 C19 C20 F6 5.8(2) . . . . ?
B1 C19 C20 C21 -174.23(14) . . . . ?
B1 C19 C24 F10 -4.6(2) . . . . ?
B1 C19 C24 C23 175.78(14) . . . . ?
B1 C25 C26 F11 -2.5(2) . . . . ?
B1 C25 C26 C27 178.48(14) . . . . ?
B1 C25 C30 F15 3.8(2) . . . . ?
B1 C25 C30 C29 -176.96(14) . . . . ?
C31 C32 C33 C34 4.6(19) . . . . ?
C32 C31 C36 C35 7(3) . . . . ?
C32 C33 C34 C35 -2.9(17) . . . . ?
C33 C34 C35 C36 2.9(16) . . . . ?
C34 C35 C36 C31 -5.0(19) . . . . ?
C36 C31 C32 C33 -6(2) . . . . ?
C37 C31 C32 C33 177.9(12) . . . . ?
C37 C31 C36 C35 -177.7(12) . . . . ?
