#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:40:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717010.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_7717010
loop_
_publ_author_name
'Krieft, Jonas'
'Koch, Hannah'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Lamm, Jan-Hendrik'
'Mix, Andreas'
'Mitzel, Norbert W.'
_publ_section_title
;
 Adducts of Lewis acidic stibanes with phosphane chalcogenides.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16280
_journal_page_last               16286
_journal_paper_doi               10.1039/d4dt02268h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H19 Cl F10 P S Sb'
_chemical_formula_sum            'C12 H19 Cl F10 P S Sb'
_chemical_formula_weight         573.50
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.3756(11)
_cell_angle_beta                 102.9282(11)
_cell_angle_gamma                108.4462(13)
_cell_formula_units_Z            2
_cell_length_a                   8.86176(13)
_cell_length_b                   10.95308(16)
_cell_length_c                   11.95144(13)
_cell_measurement_reflns_used    48564
_cell_measurement_temperature    202(140)
_cell_measurement_theta_max      36.4100
_cell_measurement_theta_min      3.2470
_cell_volume                     999.25(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      202(140)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -37.00   1.00    7.50    --  -27.30 145.00 -52.86   57
  2  ω    -42.00   3.00   1.00    7.50    --  -27.30 -77.00   0.00   45
  3  ω    -98.00 -41.00   1.00    7.50    --  -27.30 151.00-157.02   57
  4  ω    -92.00 -36.00   1.00    7.50    --  -27.30 142.00  40.93   56
  5  ω    -44.00  48.00   1.00    7.50    --   27.30 -38.00 -30.00   92
  6  ω    -44.00  48.00   1.00    7.50    --   27.30 -38.00-120.00   92
  7  ω      2.00  96.00   1.00    7.50    --   27.30  57.00 150.00   94
  8  ω    -41.00  52.00   1.00    7.50    --   27.30 -57.00 150.00   93
  9  ω    -44.00  48.00   1.00    7.50    --   27.30 -38.00  30.00   92
 10  ω      2.00  96.00   1.00    7.50    --   27.30  57.00 -60.00   94
 11  ω      2.00  96.00   1.00    7.50    --   27.30  57.00-150.00   94
 12  ω      7.00  98.00   1.00    7.50    --   27.30  38.00  60.00   91
 13  ω    -92.00 -36.00   1.00    7.50    --  -27.30 143.00 137.93   56
 14  ω    -57.00  21.00   1.00    7.50    --  -27.30  77.00-180.00   78
 15  ω    -42.00   3.00   1.00    7.50    --  -27.30 -77.00-120.00   45
 16  ω    -42.00   3.00   1.00    7.50    --  -27.30 -77.00 -90.00   45
 17  ω    -42.00   3.00   1.00    7.50    --  -27.30 -77.00-180.00   45
 18  ω    -57.00  21.00   1.00    7.50    --  -27.30  77.00 -30.00   78
 19  ω     39.00 111.00   1.00    7.50    --   27.30 178.00-180.00   72
 20  ω    -41.00  52.00   1.00    7.50    --   27.30 -57.00-180.00   93
 21  ω    -15.00  65.00   1.00    7.50    --   27.30 -99.00   0.00   80
 22  ω     14.00  92.00   1.00    7.50    --   27.30-142.00  70.24   78
 23  ω    -96.00  -2.00   1.00    7.50    --  -27.30 -57.00  60.00   94
 24  ω    -58.00 113.00   1.00    7.50    --   27.30   0.00-150.00  171
 25  ω    -58.00 113.00   1.00    7.50    --   27.30   0.00-120.00  171
 26  ω    -58.00  75.00   1.00    7.50    --   27.30   0.00 -90.00  133
 27  ω    -58.00 113.00   1.00    7.50    --   27.30   0.00-180.00  171
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320518000
_diffrn_orient_matrix_UB_12      -0.0720759000
_diffrn_orient_matrix_UB_13      -0.0332658000
_diffrn_orient_matrix_UB_21      0.0832894000
_diffrn_orient_matrix_UB_22      0.0049411000
_diffrn_orient_matrix_UB_23      0.0055171000
_diffrn_orient_matrix_UB_31      0.0079251000
_diffrn_orient_matrix_UB_32      -0.0122320000
_diffrn_orient_matrix_UB_33      0.0559888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            91566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.943
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         9773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+0.4890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8844
_reflns_number_total             9773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02268h3.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7717007--7717016.cif.'
_cod_database_code               7717010
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C12 H19 Cl F10 S P Sb'
_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   0.901
_shelx_estimated_absorpt_t_min   0.717
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_olex2_date_sample_data_collection 2023-06-23
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.787
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 0.23863(2) 0.63045(2) 0.65963(2) 0.01392(2) Uani 1 1 d . . . . .
Cl1 Cl 0.16595(4) 0.76551(3) 0.53457(3) 0.02378(6) Uani 1 1 d . . . . .
S1 S 0.34647(4) 0.52841(3) 0.83483(3) 0.01563(5) Uani 1 1 d . . . . .
P1 P 0.27394(3) 0.33190(3) 0.72340(3) 0.01233(5) Uani 1 1 d . . . . .
H1 H 0.179(2) 0.3067(19) 0.6155(16) 0.023(4) Uiso 1 1 d . . . . .
F1 F -0.09207(12) 0.65115(12) 0.65192(9) 0.0355(2) Uani 1 1 d . . . . .
F2 F -0.04602(12) 0.50865(9) 0.73677(10) 0.0337(2) Uani 1 1 d . . . . .
F3 F 0.10936(18) 0.86606(11) 0.86031(12) 0.0506(3) Uani 1 1 d . . . . .
F4 F -0.08375(13) 0.71220(12) 0.88740(9) 0.0372(2) Uani 1 1 d . . . . .
F5 F 0.17244(14) 0.73146(14) 0.94748(9) 0.0428(3) Uani 1 1 d . . . . .
F6 F 0.40175(12) 0.94214(8) 0.80283(8) 0.02741(17) Uani 1 1 d . . . . .
F7 F 0.48324(11) 0.83184(8) 0.91365(7) 0.02635(17) Uani 1 1 d . . . . .
F8 F 0.73607(13) 0.97385(11) 0.85715(10) 0.0401(2) Uani 1 1 d . . . . .
F9 F 0.65187(13) 0.75928(11) 0.75190(13) 0.0497(3) Uani 1 1 d . . . . .
F10 F 0.58919(14) 0.89322(13) 0.66524(10) 0.0427(3) Uani 1 1 d . . . . .
C1 C 0.02706(16) 0.63645(13) 0.73413(12) 0.0200(2) Uani 1 1 d . . . . .
C2 C 0.05779(19) 0.73847(16) 0.85965(13) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.44479(16) 0.83330(12) 0.79786(11) 0.0179(2) Uani 1 1 d . . . . .
C4 C 0.60836(17) 0.86641(14) 0.76816(13) 0.0255(2) Uani 1 1 d . . . . .
C5 C 0.13989(14) 0.20961(11) 0.77780(10) 0.01388(17) Uani 1 1 d . . . . .
C6 C 0.00859(15) 0.26471(13) 0.80726(12) 0.0196(2) Uani 1 1 d . . . . .
H6A H 0.066225 0.355452 0.873946 0.029 Uiso 1 1 calc R U . . .
H6B H -0.068565 0.200522 0.832963 0.029 Uiso 1 1 calc R U . . .
H6C H -0.055690 0.273326 0.733697 0.029 Uiso 1 1 calc R U . . .
C7 C 0.24761(16) 0.20200(13) 0.89345(11) 0.0189(2) Uani 1 1 d . . . . .
H7A H 0.324905 0.160093 0.872045 0.028 Uiso 1 1 calc R U . . .
H7B H 0.173835 0.145693 0.926908 0.028 Uiso 1 1 calc R U . . .
H7C H 0.312965 0.295354 0.955320 0.028 Uiso 1 1 calc R U . . .
C8 C 0.04589(16) 0.06676(12) 0.67499(11) 0.0202(2) Uani 1 1 d . . . . .
H8A H -0.015359 0.075467 0.600365 0.030 Uiso 1 1 calc R U . . .
H8B H -0.034374 0.005707 0.701167 0.030 Uiso 1 1 calc R U . . .
H8C H 0.127292 0.027759 0.657708 0.030 Uiso 1 1 calc R U . . .
C9 C 0.45780(14) 0.30281(12) 0.69232(11) 0.01612(18) Uani 1 1 d . . . . .
C10 C 0.60332(16) 0.35183(16) 0.81326(13) 0.0253(2) Uani 1 1 d . . . . .
H10A H 0.629415 0.448036 0.861534 0.038 Uiso 1 1 calc R U . . .
H10B H 0.703385 0.345107 0.794835 0.038 Uiso 1 1 calc R U . . .
H10C H 0.570043 0.293645 0.860609 0.038 Uiso 1 1 calc R U . . .
C11 C 0.40984(17) 0.15099(13) 0.61723(13) 0.0224(2) Uani 1 1 d . . . . .
H11A H 0.384590 0.095329 0.668000 0.034 Uiso 1 1 calc R U . . .
H11B H 0.504147 0.141412 0.591236 0.034 Uiso 1 1 calc R U . . .
H11C H 0.310056 0.118990 0.544377 0.034 Uiso 1 1 calc R U . . .
C12 C 0.51169(17) 0.39092(14) 0.61591(13) 0.0229(2) Uani 1 1 d . . . . .
H12A H 0.417525 0.361248 0.539859 0.034 Uiso 1 1 calc R U . . .
H12B H 0.608555 0.379290 0.595346 0.034 Uiso 1 1 calc R U . . .
H12C H 0.543340 0.488367 0.663813 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0309
0 0 -1 0.0309
3 -9 15 0.0441
-3 9 -15 0.0441
9 0 -14 0.0614
-9 0 14 0.0614
1 13 0 0.0582
-1 -13 0 0.0582
-10 -3 1 0.0525
10 3 -1 0.0525
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sb1 S1 169.093(10) . . ?
C1 Sb1 Cl1 89.56(3) . . ?
C1 Sb1 S1 87.86(3) . . ?
C1 Sb1 C3 98.45(5) . . ?
C3 Sb1 Cl1 86.75(3) . . ?
C3 Sb1 S1 83.16(3) . . ?
P1 S1 Sb1 98.450(13) . . ?
S1 P1 H1 111.9(8) . . ?
C5 P1 S1 111.05(4) . . ?
C5 P1 H1 103.7(8) . . ?
C5 P1 C9 117.66(5) . . ?
C9 P1 S1 110.20(4) . . ?
C9 P1 H1 101.8(8) . . ?
F1 C1 Sb1 109.27(8) . . ?
F1 C1 F2 106.07(11) . . ?
F1 C1 C2 106.40(11) . . ?
F2 C1 Sb1 105.24(8) . . ?
F2 C1 C2 106.37(11) . . ?
C2 C1 Sb1 122.42(9) . . ?
F3 C2 F4 107.52(12) . . ?
F3 C2 F5 109.01(14) . . ?
F3 C2 C1 110.49(12) . . ?
F4 C2 C1 110.83(13) . . ?
F5 C2 F4 107.69(12) . . ?
F5 C2 C1 111.19(11) . . ?
F6 C3 Sb1 112.81(8) . . ?
F6 C3 F7 106.50(10) . . ?
F6 C3 C4 106.55(10) . . ?
F7 C3 Sb1 111.85(7) . . ?
F7 C3 C4 106.63(10) . . ?
C4 C3 Sb1 112.07(8) . . ?
F8 C4 F9 107.40(13) . . ?
F8 C4 F10 108.06(12) . . ?
F8 C4 C3 112.55(12) . . ?
F9 C4 C3 110.18(11) . . ?
F10 C4 F9 107.83(14) . . ?
F10 C4 C3 110.65(12) . . ?
C6 C5 P1 106.78(8) . . ?
C7 C5 P1 110.27(8) . . ?
C7 C5 C6 110.29(9) . . ?
C8 C5 P1 110.06(8) . . ?
C8 C5 C6 108.23(10) . . ?
C8 C5 C7 111.11(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 110.62(8) . . ?
C10 C9 C12 109.60(11) . . ?
C11 C9 P1 111.47(8) . . ?
C11 C9 C10 110.58(11) . . ?
C11 C9 C12 109.13(10) . . ?
C12 C9 P1 105.29(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.4862(3) . ?
Sb1 S1 2.7511(3) . ?
Sb1 C1 2.2597(12) . ?
Sb1 C3 2.2666(12) . ?
S1 P1 2.0102(4) . ?
P1 H1 1.275(18) . ?
P1 C5 1.8516(11) . ?
P1 C9 1.8522(11) . ?
F1 C1 1.3539(15) . ?
F2 C1 1.3560(16) . ?
F3 C2 1.3230(19) . ?
F4 C2 1.3320(17) . ?
F5 C2 1.3247(18) . ?
F6 C3 1.3529(14) . ?
F7 C3 1.3549(14) . ?
F8 C4 1.3235(16) . ?
F9 C4 1.3276(18) . ?
F10 C4 1.3257(18) . ?
C1 C2 1.5196(19) . ?
C3 C4 1.5246(19) . ?
C5 C6 1.5352(16) . ?
C5 C7 1.5329(16) . ?
C5 C8 1.5328(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5352(17) . ?
C9 C11 1.5304(17) . ?
C9 C12 1.5376(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 C1 C2 F3 67.16(15) . . . . ?
Sb1 C1 C2 F4 -173.76(9) . . . . ?
Sb1 C1 C2 F5 -54.02(16) . . . . ?
Sb1 C3 C4 F8 -171.01(9) . . . . ?
Sb1 C3 C4 F9 -51.17(14) . . . . ?
Sb1 C3 C4 F10 67.98(13) . . . . ?
S1 P1 C5 C6 46.69(8) . . . . ?
S1 P1 C5 C7 -73.14(8) . . . . ?
S1 P1 C5 C8 163.94(7) . . . . ?
S1 P1 C9 C10 51.41(9) . . . . ?
S1 P1 C9 C11 174.89(8) . . . . ?
S1 P1 C9 C12 -66.91(8) . . . . ?
F1 C1 C2 F3 -59.31(15) . . . . ?
F1 C1 C2 F4 59.76(15) . . . . ?
F1 C1 C2 F5 179.51(12) . . . . ?
F2 C1 C2 F3 -172.09(12) . . . . ?
F2 C1 C2 F4 -53.02(15) . . . . ?
F2 C1 C2 F5 66.72(15) . . . . ?
F6 C3 C4 F8 65.15(14) . . . . ?
F6 C3 C4 F9 -175.01(12) . . . . ?
F6 C3 C4 F10 -55.86(14) . . . . ?
F7 C3 C4 F8 -48.30(14) . . . . ?
F7 C3 C4 F9 71.53(14) . . . . ?
F7 C3 C4 F10 -169.32(11) . . . . ?
C5 P1 C9 C10 -77.27(10) . . . . ?
C5 P1 C9 C11 46.20(10) . . . . ?
C5 P1 C9 C12 164.41(8) . . . . ?
C9 P1 C5 C6 174.97(8) . . . . ?
C9 P1 C5 C7 55.14(9) . . . . ?
C9 P1 C5 C8 -67.78(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 0.0050 0.9973 -0.0336 0.0056 0.0558
-0.0005 -0.0050 -0.9973 0.0336 -0.0056 -0.0558
2.6833 -8.9158 14.8762 0.0617 0.2615 0.9632
-2.6833 8.9158 -14.8762 -0.0617 -0.2615 -0.9632
9.2539 -0.0503 -13.8256 0.1669 0.6942 -0.7001
-9.2539 0.0503 13.8256 -0.1669 -0.6942 0.7001
0.7694 13.3637 -0.3663 -0.9757 0.1281 -0.1779
-0.7694 -13.3637 0.3663 0.9757 -0.1281 0.1779
-10.4803 -2.5728 1.3178 0.4775 -0.8783 0.0222
10.4803 2.5728 -1.3178 -0.4775 0.8783 -0.0222
