#------------------------------------------------------------------------------
#$Date: 2022-03-16 03:48:36 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244605.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_7244605
loop_
_publ_author_name
'Yakubenko, Artyom A.'
'Puzyk, Aleksandra M.'
'Korostelev, Vladislav O.'
'Mulloyarova, Valeriia V.'
'Tupikina, Elena Yu.'
'Tolstoy, Peter'
'Antonov, Alexander S.'
_publ_section_title
;
 Self-association of diphenylpnictoginic acids in solution and solid
 state: covalent vs hydrogen bonding
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP00286H
_journal_year                    2022
_chemical_formula_moiety         'C36 H30 O5 S Sb2, H2 O'
_chemical_formula_sum            'C36 H32 O6 S Sb2'
_chemical_formula_weight         836.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0623(2)
_cell_length_b                   14.7844(2)
_cell_length_c                   18.0122(2)
_cell_measurement_reflns_used    15429
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      79.0140
_cell_measurement_theta_min      3.7090
_cell_volume                     3146.43(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -37.00   0.50    0.65    --  -47.44 -45.00-121.00  144
  2  ω    -43.00  24.00   0.50    0.65    --  -47.44  45.00  29.00  134
  3  ω     52.00  78.00   0.50    0.65    --   47.44  45.00  29.00   52
  4  ω     -6.00  28.00   0.50    0.65    --   47.44 -45.00-121.00   68
  5  ω   -120.00 -94.00   0.50    2.40    -- -106.00 -45.00-121.00   52
  6  ω    101.00 171.00   0.50    2.40    --  113.25  45.00  29.00  140
  7  ω     86.00 119.00   0.50    0.65    --   47.44 125.00-120.00   66
  8  ω     75.00 113.00   0.50    0.65    --   47.44 125.00-150.00   76
  9  ω    -26.00  26.00   0.50    0.65    --   47.44 -19.00  90.00  104
 10  ω    -60.00 -34.00   0.50    2.40    -- -106.00  61.00-180.00   52
 11  ω    -70.00 -38.00   0.50    2.40    -- -106.00  61.00-120.00   64
 12  ω    -67.00 -42.00   0.50    2.40    -- -106.00  61.00  60.00   50
 13  ω    -65.00 -37.00   0.50    2.40    -- -106.00  61.00-150.00   56
 14  ω   -105.00 -44.00   0.50    2.40    -- -106.00  77.00 -60.00  122
 15  ω   -174.00-120.00   0.50    2.40    -- -106.00 -45.00 -30.00  108
 16  ω    -68.00 -43.00   0.50    2.40    -- -106.00  61.00 -60.00   50
 17  ω   -154.00 -94.00   0.50    2.40    -- -106.00 -45.00-150.00  120
 18  ω     47.00 102.00   0.50    2.40    --  113.25 -94.00-120.00  110
 19  ω     42.00  71.00   0.50    2.40    --  113.25 -61.00  60.00   58
 20  ω     42.00  68.00   0.50    2.40    --  113.25 -61.00 -30.00   52
 21  ω     43.00  71.00   0.50    2.40    --  113.25 -61.00 -90.00   56
 22  ω    134.00 177.00   0.50    2.40    --  113.25  45.00 -60.00   86
 23  ω    110.00 157.00   0.50    2.40    --  113.25  30.00 150.00   94
 24  ω     46.00 106.00   0.50    2.40    --  113.25 -94.00 150.00  120
 25  ω     63.00  99.00   0.50    2.40    --  113.25 -94.00  90.00   72
 26  ω     46.00  71.00   0.50    2.40    --  113.25 -61.00-120.00   50
 27  ω     42.00 106.00   0.50    2.40    --  113.25 -77.00 -30.00  128
 28  ω    119.00 131.50   0.50    2.40    --  113.25  61.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1199340000
_diffrn_orient_matrix_UB_12      -0.0405646000
_diffrn_orient_matrix_UB_13      0.0198476000
_diffrn_orient_matrix_UB_21      0.0275599000
_diffrn_orient_matrix_UB_22      0.0417872000
_diffrn_orient_matrix_UB_23      -0.0725112000
_diffrn_orient_matrix_UB_31      0.0430082000
_diffrn_orient_matrix_UB_32      0.0864551000
_diffrn_orient_matrix_UB_33      0.0443824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21886
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.489
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.474
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+1.6310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5179
_reflns_number_total             5645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp00286h3.cif
_cod_data_source_block           13_Ph6Sb2SO5
_cod_database_code               7244605
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C18 H17 Sb1 O2'
_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   0.759
_shelx_estimated_absorpt_t_min   0.427
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C36(H36), C20(H20), C2(H2), C6(H6), C8(H8), C26(H26), C27(H27),
 C28(H28), C30(H30), C17(H17), C35(H35), C12(H12), C24(H24), C3(H3), C18(H18),
 C9(H9), C14(H14), C33(H33), C5(H5), C16(H16), C23(H23), C4(H4), C29(H29),
 C34(H34), C15(H15), C22(H22), C11(H11), C21(H21), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sb2 Sb 0.66961(2) 0.82031(2) 0.38924(2) 0.01408(6) Uani 1 1 d . . . . .
Sb1 Sb 0.69850(2) 0.69123(2) 0.57036(2) 0.01495(6) Uani 1 1 d . . . . .
S1 S 0.72338(5) 0.94445(4) 0.22599(3) 0.01555(13) Uani 1 1 d . . . . .
O1 O 0.64011(15) 0.73512(12) 0.46620(10) 0.0170(4) Uani 1 1 d . . . . .
O5 O 0.75609(17) 0.85989(12) 0.18794(10) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.62087(18) 0.98273(15) 0.18149(11) 0.0275(4) Uani 1 1 d . . . . .
O2 O 0.70330(17) 0.91654(13) 0.30230(11) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.81915(19) 1.00556(14) 0.23829(12) 0.0288(5) Uani 1 1 d . . . . .
C31 C 0.8016(2) 0.74227(19) 0.36150(15) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.8579(2) 0.75521(18) 0.59039(15) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.7170(2) 0.92860(17) 0.46478(14) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.5713(2) 0.76075(18) 0.61160(16) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.7032(2) 0.55952(18) 0.52763(16) 0.0203(6) Uani 1 1 d . . . . .
C32 C 0.8995(2) 0.7831(2) 0.34724(16) 0.0213(6) Uani 1 1 d . . . . .
H32 H 0.9045 0.8471 0.3447 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7931(3) 0.6483(2) 0.36346(16) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.7265 0.6208 0.3734 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4985(2) 0.81268(18) 0.33135(15) 0.0181(6) Uani 1 1 d . . . . .
C20 C 0.6481(3) 0.94789(19) 0.51639(16) 0.0220(6) Uani 1 1 d . . . . .
H20 H 0.5776 0.9177 0.5125 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4683(2) 0.77778(19) 0.56301(16) 0.0217(6) Uani 1 1 d . . . . .
H2 H 0.4518 0.7512 0.5140 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5965(3) 0.80035(19) 0.68296(16) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.6661 0.7875 0.7165 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6150(2) 0.5296(2) 0.47062(16) 0.0231(6) Uani 1 1 d . . . . .
H8 H 0.5481 0.5647 0.4566 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4512(2) 0.8799(2) 0.28055(16) 0.0233(6) Uani 1 1 d . . . . .
H26 H 0.4955 0.9293 0.2694 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3370(3) 0.8727(2) 0.24648(17) 0.0304(7) Uani 1 1 d . . . . .
H27 H 0.3027 0.9189 0.2129 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2727(3) 0.7996(3) 0.26064(18) 0.0327(7) Uani 1 1 d . . . . .
H28 H 0.1953 0.7955 0.2363 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4338(3) 0.7395(2) 0.34690(17) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.4668 0.6947 0.3824 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9866(3) 0.8675(2) 0.65415(18) 0.0303(7) Uani 1 1 d . . . . .
H17 H 1.0025 0.9163 0.6890 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8824(3) 0.5951(2) 0.35079(17) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.8760 0.5310 0.3506 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8020(3) 0.5092(2) 0.54804(17) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.8616 0.5294 0.5873 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8190(2) 0.97423(19) 0.46967(17) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.8650 0.9633 0.4335 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3899(3) 0.8339(2) 0.58657(19) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.3185 0.8444 0.5542 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8813(3) 0.8256(2) 0.64202(18) 0.0258(6) Uani 1 1 d . . . . .
H18 H 0.8256 0.8452 0.6690 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6255(3) 0.4482(2) 0.43449(18) 0.0272(6) Uani 1 1 d . . . . .
H9 H 0.5650 0.4266 0.3965 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9395(3) 0.7277(2) 0.55044(18) 0.0270(6) Uani 1 1 d . . . . .
H14 H 0.9235 0.6801 0.5145 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9895(3) 0.7295(2) 0.33677(17) 0.0273(6) Uani 1 1 d . . . . .
H33 H 1.0571 0.7570 0.3285 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5184(3) 0.85927(19) 0.70491(17) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.5363 0.8887 0.7527 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0680(3) 0.8384(2) 0.61586(19) 0.0306(7) Uani 1 1 d . . . . .
H16 H 1.1409 0.8656 0.6257 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8529(3) 1.0359(2) 0.52782(19) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.9233 1.0662 0.5320 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4156(3) 0.8747(2) 0.65729(19) 0.0288(7) Uani 1 1 d . . . . .
H4 H 0.3620 0.9136 0.6730 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3215(3) 0.7321(2) 0.31064(18) 0.0310(7) Uani 1 1 d . . . . .
H29 H 0.2779 0.6813 0.3198 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9811(3) 0.6355(2) 0.33833(17) 0.0280(7) Uani 1 1 d . . . . .
H34 H 1.0428 0.5990 0.3309 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0438(3) 0.7698(2) 0.5632(2) 0.0331(7) Uani 1 1 d . . . . .
H15 H 1.0992 0.7513 0.5356 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7857(3) 1.0539(2) 0.57992(18) 0.0313(7) Uani 1 1 d . . . . .
H22 H 0.8103 1.0956 0.6200 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 0.4287(2) 0.51005(19) 0.0351(7) Uani 1 1 d . . . . .
H11 H 0.8800 0.3943 0.5227 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6822(3) 1.0108(2) 0.57307(18) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.6345 1.0245 0.6075 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7244(3) 0.3984(2) 0.45387(19) 0.0334(7) Uani 1 1 d . . . . .
H10 H 0.7320 0.3431 0.4285 0.040 Uiso 1 1 calc R U . . .
O1S O 0.0172(2) 0.9074(2) 0.2170(2) 0.0550(7) Uani 1 1 d G . . . .
H1SA H -0.0430 0.9381 0.2206 0.083 Uiso 1 1 d G U . . .
H1SB H -0.0074 0.8527 0.2061 0.083 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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 Sb2 O2 179.89(8) . . ?
O1 Sb2 C31 93.98(9) . . ?
O1 Sb2 C19 95.51(9) . . ?
O1 Sb2 C25 90.93(9) . . ?
C31 Sb2 O2 85.94(9) . . ?
C31 Sb2 C25 124.17(10) . . ?
C19 Sb2 O2 84.47(9) . . ?
C19 Sb2 C31 116.75(11) . . ?
C19 Sb2 C25 118.01(10) . . ?
C25 Sb2 O2 89.16(9) . . ?
O1 Sb1 O5 177.35(7) . 4_576 ?
O1 Sb1 C13 98.84(9) . . ?
O1 Sb1 C1 91.66(9) . . ?
O1 Sb1 C7 89.27(9) . . ?
C13 Sb1 O5 83.70(9) . 4_576 ?
C1 Sb1 O5 86.56(9) . 4_576 ?
C1 Sb1 C13 115.19(11) . . ?
C7 Sb1 O5 90.43(9) . 4_576 ?
C7 Sb1 C13 112.85(11) . . ?
C7 Sb1 C1 131.17(11) . . ?
O3 S1 O5 110.08(12) . . ?
O3 S1 O2 109.73(12) . . ?
O3 S1 O4 114.04(13) . . ?
O2 S1 O5 106.98(11) . . ?
O4 S1 O5 108.15(12) . . ?
O4 S1 O2 107.59(12) . . ?
Sb2 O1 Sb1 143.38(10) . . ?
S1 O5 Sb1 130.62(11) . 4_575 ?
S1 O2 Sb2 155.68(13) . . ?
C32 C31 Sb2 121.0(2) . . ?
C36 C31 Sb2 118.5(2) . . ?
C36 C31 C32 120.3(2) . . ?
C18 C13 Sb1 120.5(2) . . ?
C18 C13 C14 119.8(3) . . ?
C14 C13 Sb1 119.7(2) . . ?
C20 C19 Sb2 117.7(2) . . ?
C24 C19 Sb2 122.2(2) . . ?
C24 C19 C20 119.8(3) . . ?
C2 C1 Sb1 119.3(2) . . ?
C6 C1 Sb1 119.6(2) . . ?
C6 C1 C2 120.5(3) . . ?
C8 C7 Sb1 119.5(2) . . ?
C12 C7 Sb1 119.0(2) . . ?
C12 C7 C8 120.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C26 C25 Sb2 121.0(2) . . ?
C26 C25 C30 120.9(3) . . ?
C30 C25 Sb2 118.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(3) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
H1SA O1S H1SB 104.5 . . ?
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
Sb2 O1 1.9579(18) . ?
Sb2 O2 2.2131(19) . ?
Sb2 C31 2.106(3) . ?
Sb2 C19 2.104(3) . ?
Sb2 C25 2.120(3) . ?
Sb1 O1 1.9760(18) . ?
Sb1 O5 2.2244(18) 4_576 ?
Sb1 C13 2.108(3) . ?
Sb1 C1 2.103(3) . ?
Sb1 C7 2.099(3) . ?
S1 O5 1.5156(19) . ?
S1 O3 1.447(2) . ?
S1 O2 1.5007(19) . ?
S1 O4 1.448(2) . ?
O5 Sb1 2.2243(18) 4_575 ?
C31 C32 1.396(4) . ?
C31 C36 1.393(4) . ?
C13 C18 1.386(4) . ?
C13 C14 1.392(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.390(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.389(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C16 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(5) . ?
C4 H4 0.9500 . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(5) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
O1S H1SA 0.8698 . ?
O1S H1SB 0.8700 . ?
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
Sb2 C31 C32 C33 173.5(2) . . . . ?
Sb2 C31 C36 C35 -175.4(2) . . . . ?
Sb2 C19 C20 C21 172.2(2) . . . . ?
Sb2 C19 C24 C23 -170.6(2) . . . . ?
Sb2 C25 C26 C27 -177.6(2) . . . . ?
Sb2 C25 C30 C29 179.7(2) . . . . ?
Sb1 C13 C18 C17 -179.5(2) . . . . ?
Sb1 C13 C14 C15 179.7(2) . . . . ?
Sb1 C1 C2 C3 -171.3(2) . . . . ?
Sb1 C1 C6 C5 169.0(2) . . . . ?
Sb1 C7 C8 C9 170.4(2) . . . . ?
Sb1 C7 C12 C11 -169.0(3) . . . . ?
O5 S1 O2 Sb2 -17.8(3) . . . . ?
O3 S1 O5 Sb1 15.63(19) . . . 4_575 ?
O3 S1 O2 Sb2 101.6(3) . . . . ?
O2 S1 O5 Sb1 134.80(14) . . . 4_575 ?
O4 S1 O5 Sb1 -109.56(16) . . . 4_575 ?
O4 S1 O2 Sb2 -133.8(3) . . . . ?
C31 C32 C33 C34 1.8(4) . . . . ?
C31 C36 C35 C34 1.8(4) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C19 C24 C23 C22 -1.4(5) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C1 C6 C5 C4 2.7(4) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C7 C12 C11 C10 -1.3(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C36 C31 C32 C33 -1.5(4) . . . . ?
C36 C35 C34 C33 -1.5(4) . . . . ?
C25 C26 C27 C28 -1.9(4) . . . . ?
C25 C30 C29 C28 -2.1(5) . . . . ?
C20 C19 C24 C23 2.6(4) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C5 C4 C3 -1.6(4) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C26 C25 C30 C29 1.2(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C30 C25 C26 C27 0.9(4) . . . . ?
C17 C16 C15 C14 -2.3(5) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
C12 C11 C10 C9 0.4(6) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C24 C23 C22 C21 -1.0(5) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
C18 C17 C16 C15 2.4(5) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C23 C22 C21 C20 2.3(5) . . . . ?
