#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:55:39 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716450.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_7716450
loop_
_publ_author_name
'Krieft, Jonas'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Oxidation-dependent Lewis acidity in chalcogen adducts of Sb/P frustrated
 Lewis pairs.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11762
_journal_page_last               11768
_journal_paper_doi               10.1039/d4dt01591f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H20 F10 P Sb Te'
_chemical_formula_sum            'C13 H20 F10 P Sb Te'
_chemical_formula_weight         646.61
_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     dual
_audit_creation_date             2021-09-22
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.533(2)
_cell_angle_beta                 106.833(2)
_cell_angle_gamma                110.076(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5637(2)
_cell_length_b                   11.6657(3)
_cell_length_c                   11.7952(3)
_cell_measurement_reflns_used    18009
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.8560
_cell_measurement_theta_min      2.3760
_cell_volume                     1042.21(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  68.00   1.00    3.00    --   26.03 -19.00-180.00  114
  2  ω    -43.00  42.00   1.00    3.00    --   26.03 -57.00 -30.00   85
  3  ω    -10.00  67.00   1.00    3.00    --   26.03 -99.00-180.00   77
  4  ω     -4.00  42.00   1.00    3.00    --   26.03  77.00  60.00   46
  5  ω      8.00  98.00   1.00    3.00    --   26.03  38.00   0.00   90
  6  ω      7.00  95.00   1.00    3.00    --   26.03  57.00 120.00   88
  7  ω      6.00  92.00   1.00    3.00    --   26.03  57.00-150.00   86
  8  ω     -4.00  42.00   1.00    3.00    --   26.03  77.00 -60.00   46
  9  ω     28.00  76.00   1.00    3.00    --   26.03-114.00 -49.00   48
 10  ω     15.00  68.00   1.00    3.00    --   26.03 -99.00  60.00   53
 11  ω    -47.00  61.00   1.00    3.00    --   26.03 -19.00  30.00  108
 12  ω     35.00  74.00   1.00    3.00    --   26.03  38.00 -90.00   39
 13  ω    -42.00   7.00   1.00    3.00    --  -23.50 -77.00   0.00   49
 14  ω     -4.00  42.00   1.00    3.00    --   26.03  77.00-150.00   46
 15  ω    -47.00  99.00   1.00    3.00    --   26.03   0.00-180.00  146
 16  ω     39.00 102.00   1.00    3.00    --   26.03 178.00-150.00   63
 17  ω     41.00 101.00   1.00    3.00    --   26.03 177.00 178.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466245000
_diffrn_orient_matrix_UB_12      -0.0195517000
_diffrn_orient_matrix_UB_13      -0.0626337000
_diffrn_orient_matrix_UB_21      -0.0009385000
_diffrn_orient_matrix_UB_22      -0.0605555000
_diffrn_orient_matrix_UB_23      0.0045940000
_diffrn_orient_matrix_UB_31      -0.0810036000
_diffrn_orient_matrix_UB_32      -0.0167435000
_diffrn_orient_matrix_UB_33      0.0115732000
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.130
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       irregular
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.101
_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     241
_refine_ls_number_reflns         6853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0223
_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)+(0.0168P)²+0.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6075
_reflns_number_total             6853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01591f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7716449--7716457.cif.'
_cod_original_cell_volume        1042.20(5)
_cod_database_code               7716450
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C13 H20 F10 P Sb Te'
_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   0.825
_shelx_estimated_absorpt_t_min   0.613
_diffrn_oxdiff_digest_frames
;
01bd67bf1dc21c566e3a0ed3429d15be000129486b9
;
_diffrn_oxdiff_digest_hkl
;
01fc77c0e83a19032a411ca22ea9baab2adb2a
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_olex2_date_sample_data_collection 2021-09-22
_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.881
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
Te1 Te 0.63205(2) 0.30764(2) 0.03179(2) 0.02126(4) Uani 1 1 d . . . . .
Sb1 Sb 0.73162(2) 0.56131(2) 0.23203(2) 0.01496(3) Uani 1 1 d . . . . .
P1 P 0.50837(6) 0.26315(4) 0.18836(4) 0.01516(8) Uani 1 1 d . . . . .
F1 F 1.09697(15) 0.62900(12) 0.41880(11) 0.0293(3) Uani 1 1 d . . . . .
F2 F 1.02380(15) 0.46093(11) 0.29139(11) 0.0282(3) Uani 1 1 d . . . . .
F3 F 1.06065(17) 0.59601(13) 0.11521(12) 0.0358(3) Uani 1 1 d . . . . .
F4 F 1.29163(16) 0.66494(14) 0.27376(14) 0.0403(3) Uani 1 1 d . . . . .
F5 F 1.11506(17) 0.76300(11) 0.23450(13) 0.0374(3) Uani 1 1 d . . . . .
F6 F 0.59505(16) 0.64777(12) 0.40974(12) 0.0333(3) Uani 1 1 d . . . . .
F7 F 0.85016(15) 0.64488(10) 0.51169(10) 0.0261(2) Uani 1 1 d . . . . .
F8 F 1.0128(2) 0.84939(12) 0.42297(15) 0.0494(4) Uani 1 1 d . . . . .
F9 F 0.7599(3) 0.84941(13) 0.32336(14) 0.0632(5) Uani 1 1 d . . . . .
F10 F 0.8446(2) 0.87666(12) 0.51642(13) 0.0449(4) Uani 1 1 d . . . . .
C1 C 1.0135(2) 0.57462(16) 0.30077(17) 0.0194(3) Uani 1 1 d . . . . .
C2 C 1.1225(3) 0.65029(19) 0.2300(2) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.7638(3) 0.67415(17) 0.40814(18) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.8463(3) 0.81422(18) 0.41972(19) 0.0295(5) Uani 1 1 d . . . . .
C5 C 0.6320(2) 0.39786(15) 0.30910(16) 0.0172(3) Uani 1 1 d . . . . .
H5A H 0.731474 0.384633 0.366835 0.021 Uiso 1 1 calc R . . . .
H5B H 0.554613 0.409827 0.352968 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2736(2) 0.25155(17) 0.13758(18) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.2749(3) 0.38198(19) 0.1242(2) 0.0265(4) Uani 1 1 d . . . . .
H7A H 0.330958 0.436030 0.203419 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.153536 0.377245 0.090091 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.340959 0.415896 0.070651 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.1811(3) 0.2045(2) 0.2291(2) 0.0319(5) Uani 1 1 d . . . . .
H8A H 0.161508 0.116649 0.228872 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.067538 0.214418 0.207025 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.255148 0.252496 0.309639 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.1713(3) 0.1665(2) 0.0144(2) 0.0307(5) Uani 1 1 d . . . . .
H9A H 0.226591 0.200331 -0.044613 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.049209 0.161509 -0.011361 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.172702 0.083471 0.020388 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.5410(2) 0.12772(16) 0.25499(18) 0.0209(4) Uani 1 1 d . . . . .
C11 C 0.5145(3) 0.12518(19) 0.37834(19) 0.0279(4) Uani 1 1 d . . . . .
H11A H 0.591689 0.204603 0.431928 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.543403 0.057962 0.413296 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.391383 0.111356 0.368451 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.4159(3) 0.00601(17) 0.1682(2) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.294754 -0.009971 0.165697 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.449293 -0.062365 0.195979 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.423630 0.012631 0.087398 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.7321(3) 0.14151(19) 0.2717(2) 0.0303(5) Uani 1 1 d . . . . .
H13A H 0.748707 0.137510 0.192953 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.755711 0.074261 0.309971 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.813368 0.221538 0.322694 0.045 Uiso 1 1 calc GR . . . .
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
-8 2 15 0.0420
3 2 13 0.0445
2 -2 -16 0.0239
0 -5 2 0.0851
0 5 -2 0.0851
5 -2 -3 0.0688
-5 2 3 0.0688
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
C1 Sb1 C3 91.71(7) . . ?
C5 Sb1 C1 93.98(7) . . ?
C5 Sb1 C3 86.31(7) . . ?
C5 P1 Te1 105.89(6) . . ?
C5 P1 C6 106.60(9) . . ?
C5 P1 C10 105.90(8) . . ?
C6 P1 Te1 110.61(6) . . ?
C10 P1 Te1 113.01(6) . . ?
C10 P1 C6 114.16(8) . . ?
F1 C1 Sb1 113.03(12) . . ?
F1 C1 C2 106.83(15) . . ?
F2 C1 Sb1 111.72(11) . . ?
F2 C1 F1 106.33(14) . . ?
F2 C1 C2 107.09(15) . . ?
C2 C1 Sb1 111.47(12) . . ?
F3 C2 F4 107.97(17) . . ?
F3 C2 F5 108.08(17) . . ?
F3 C2 C1 110.82(16) . . ?
F4 C2 F5 107.80(16) . . ?
F4 C2 C1 112.24(16) . . ?
F5 C2 C1 109.80(17) . . ?
F6 C3 Sb1 105.20(12) . . ?
F6 C3 C4 106.14(16) . . ?
F7 C3 Sb1 116.60(12) . . ?
F7 C3 F6 105.50(15) . . ?
F7 C3 C4 106.83(16) . . ?
C4 C3 Sb1 115.61(13) . . ?
F8 C4 F9 107.06(19) . . ?
F8 C4 C3 110.61(17) . . ?
F9 C4 C3 109.58(18) . . ?
F10 C4 F8 107.70(18) . . ?
F10 C4 F9 107.73(18) . . ?
F10 C4 C3 113.89(17) . . ?
Sb1 C5 H5A 109.9 . . ?
Sb1 C5 H5B 109.9 . . ?
P1 C5 Sb1 109.11(8) . . ?
P1 C5 H5A 109.9 . . ?
P1 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 P1 107.80(12) . . ?
C7 C6 C8 108.37(17) . . ?
C8 C6 P1 112.08(14) . . ?
C9 C6 P1 110.19(14) . . ?
C9 C6 C7 108.24(16) . . ?
C9 C6 C8 110.04(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
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 P1 112.07(13) . . ?
C11 C10 C13 108.52(17) . . ?
C12 C10 P1 110.11(14) . . ?
C12 C10 C11 110.26(16) . . ?
C12 C10 C13 108.59(17) . . ?
C13 C10 P1 107.17(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Te1 P1 2.3823(5) . ?
Sb1 C1 2.2587(18) . ?
Sb1 C3 2.2817(19) . ?
Sb1 C5 2.1762(16) . ?
P1 C5 1.8241(18) . ?
P1 C6 1.8778(19) . ?
P1 C10 1.8763(18) . ?
F1 C1 1.362(2) . ?
F2 C1 1.359(2) . ?
F3 C2 1.328(3) . ?
F4 C2 1.334(2) . ?
F5 C2 1.337(2) . ?
F6 C3 1.376(2) . ?
F7 C3 1.363(2) . ?
F8 C4 1.330(3) . ?
F9 C4 1.337(3) . ?
F10 C4 1.322(2) . ?
C1 C2 1.524(3) . ?
C3 C4 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.536(3) . ?
C6 C8 1.537(3) . ?
C6 C9 1.533(3) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.537(3) . ?
C10 C12 1.534(3) . ?
C10 C13 1.540(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Te1 P1 C5 Sb1 27.68(9) . . . . ?
Te1 P1 C6 C7 -69.10(14) . . . . ?
Te1 P1 C6 C8 171.73(13) . . . . ?
Te1 P1 C6 C9 48.83(14) . . . . ?
Te1 P1 C10 C11 162.11(12) . . . . ?
Te1 P1 C10 C12 -74.77(14) . . . . ?
Te1 P1 C10 C13 43.16(15) . . . . ?
Sb1 C1 C2 F3 -62.72(18) . . . . ?
Sb1 C1 C2 F4 176.49(14) . . . . ?
Sb1 C1 C2 F5 56.60(19) . . . . ?
Sb1 C3 C4 F8 -65.8(2) . . . . ?
Sb1 C3 C4 F9 52.0(2) . . . . ?
Sb1 C3 C4 F10 172.72(15) . . . . ?
F1 C1 C2 F3 173.36(15) . . . . ?
F1 C1 C2 F4 52.6(2) . . . . ?
F1 C1 C2 F5 -67.32(19) . . . . ?
F2 C1 C2 F3 59.8(2) . . . . ?
F2 C1 C2 F4 -61.0(2) . . . . ?
F2 C1 C2 F5 179.08(15) . . . . ?
F6 C3 C4 F8 177.98(16) . . . . ?
F6 C3 C4 F9 -64.2(2) . . . . ?
F6 C3 C4 F10 56.5(2) . . . . ?
F7 C3 C4 F8 65.8(2) . . . . ?
F7 C3 C4 F9 -176.43(17) . . . . ?
F7 C3 C4 F10 -55.7(2) . . . . ?
C5 P1 C6 C7 45.57(15) . . . . ?
C5 P1 C6 C8 -73.60(16) . . . . ?
C5 P1 C6 C9 163.50(13) . . . . ?
C5 P1 C10 C11 46.62(15) . . . . ?
C5 P1 C10 C12 169.74(13) . . . . ?
C5 P1 C10 C13 -72.33(15) . . . . ?
C6 P1 C5 Sb1 -90.14(9) . . . . ?
C6 P1 C10 C11 -70.34(16) . . . . ?
C6 P1 C10 C12 52.78(16) . . . . ?
C6 P1 C10 C13 170.72(14) . . . . ?
C10 P1 C5 Sb1 147.92(8) . . . . ?
C10 P1 C6 C7 162.12(13) . . . . ?
C10 P1 C6 C8 42.95(17) . . . . ?
C10 P1 C6 C9 -79.95(15) . . . . ?
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
-7.8343 2.1263 15.2212 -0.6297 -0.0515 0.7752
2.8657 2.2356 12.9708 -0.9897 -0.0785 -0.1195
1.5515 -2.4864 -15.7204 0.9609 0.0769 -0.2660
-0.0108 -4.9909 2.0048 -0.0275 0.3114 0.1076
0.0108 4.9909 -2.0048 0.0275 -0.3114 -0.1076
4.9983 -2.0209 -3.0290 -0.0038 0.1038 -0.4061
-4.9983 2.0209 3.0290 0.0038 -0.1038 0.4061
