#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:09:54 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703266.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_7703266
loop_
_publ_author_name
'Coughlin, Omar'
'Krämer, Tobias'
'Benjamin, Sophie L.'
_publ_section_title
;
 Diverse structure and reactivity of pentamethylcyclopentadienyl
 antimony(iii) cations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1726
_journal_page_last               1730
_journal_paper_doi               10.1039/d0dt00024h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C10 H15 Cl0.4 F0.6 Sb, B C24 F20'
_chemical_formula_sum            'C34 H15 B Cl0.4 F20.6 Sb'
_chemical_formula_weight         961.60
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.784(2)
_cell_angle_beta                 95.717(2)
_cell_angle_gamma                105.278(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6582(3)
_cell_length_b                   12.6174(4)
_cell_length_c                   12.8229(3)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      25.9110
_cell_measurement_theta_min      3.4660
_cell_volume                     1653.76(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   7.00   1.00   15.00    --  -19.81 -77.00 -90.00   94
  2  ω    -87.00   7.00   1.00   15.00    --  -19.81 -77.00  30.00   94
  3  ω      3.00  87.00   1.00   15.00    --   19.89  57.00 -90.00   84
  4  ω    -10.00  91.00   1.00   15.00    --   19.89  19.00 -60.00  101
  5  ω    -49.00  39.00   1.00   15.00    --   19.89 -37.00 -90.00   88
  6  ω      1.00  89.00   1.00   15.00    --   19.89  37.00-150.00   88
  7  ω    -23.00  60.00   1.00   15.00    --   19.89-101.00 165.00   83
  8  ω    -60.00   1.00   1.00   15.00    --  -19.81 101.00 -90.00   61
  9  ω    -87.00  -3.00   1.00   15.00    --  -19.81 -57.00  60.00   84
 10  ω    -25.00  59.00   1.00   15.00    --   19.89 -99.00  60.00   84
 11  ω      1.00  89.00   1.00   15.00    --   19.89  37.00  30.00   88
 12  ω     32.00  92.00   1.00   15.00    --   19.89-178.00 120.00   60
 13  ω     32.00  92.00   1.00   15.00    --   19.89-178.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141794000
_diffrn_orient_matrix_UB_12      0.0358419000
_diffrn_orient_matrix_UB_13      -0.0419196000
_diffrn_orient_matrix_UB_21      0.0041536000
_diffrn_orient_matrix_UB_22      -0.0446473000
_diffrn_orient_matrix_UB_23      -0.0324744000
_diffrn_orient_matrix_UB_31      -0.0677947000
_diffrn_orient_matrix_UB_32      -0.0111308000
_diffrn_orient_matrix_UB_33      -0.0168508000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.823
_diffrn_reflns_theta_min         3.196
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+1.9654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6412
_reflns_number_total             9520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00024h3.cif
_cod_data_source_block           Compound2_4
_cod_depositor_comments
'Adding full bibliography for 7703262--7703267.cif.'
_cod_original_formula_sum        'C34 H15 B Cl0.40 F20.60 Sb'
_cod_database_code               7703266
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         SbC34B1F21H15
_chemical_oxdiff_usercomment     'light yellow block'
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.4) F1(0.6)
3.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C)
;
_olex2_date_sample_data_collection 2019-03-28
_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 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.962
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 0.03131(4) 0.41645(3) 0.63015(3) 0.04522(14) Uani 1 1 d . . . .
F2 F 0.7207(2) 0.7640(2) 0.97893(18) 0.0281(6) Uani 1 1 d . . . .
F12 F 0.9134(2) 0.9607(2) 0.6977(2) 0.0320(6) Uani 1 1 d . . . .
F6 F 0.4192(2) 0.6459(2) 0.6758(2) 0.0328(6) Uani 1 1 d . . . .
F3 F 0.5473(3) 0.6457(2) 1.09568(19) 0.0362(6) Uani 1 1 d . . . .
F17 F 0.4610(2) 0.8857(2) 0.7315(2) 0.0341(6) Uani 1 1 d . . . .
F11 F 0.6590(3) 0.9833(2) 0.6057(2) 0.0398(7) Uani 1 1 d . . . .
F5 F 0.2559(2) 0.5201(2) 0.7930(2) 0.0424(7) Uani 1 1 d . . . .
F21 F 0.8845(3) 0.9662(2) 0.9171(2) 0.0389(7) Uani 1 1 d . . . .
F15 F 1.0306(3) 0.5945(2) 0.8417(2) 0.0448(8) Uani 1 1 d . . . .
F16 F 0.7906(2) 0.6119(2) 0.8458(2) 0.0347(6) Uani 1 1 d . . . .
F4 F 0.3097(3) 0.5226(2) 1.0043(2) 0.0431(7) Uani 1 1 d . . . .
F13 F 1.1555(3) 0.9414(3) 0.6961(2) 0.0439(7) Uani 1 1 d . . . .
F14 F 1.2174(3) 0.7564(3) 0.7679(2) 0.0486(8) Uani 1 1 d . . . .
F7 F 0.6557(3) 0.6090(2) 0.6311(2) 0.0434(7) Uani 1 1 d . . . .
F20 F 0.8312(4) 1.1251(3) 1.0235(2) 0.0595(9) Uani 1 1 d . . . .
F10 F 0.6128(3) 0.9560(3) 0.4014(2) 0.0683(11) Uani 1 1 d . . . .
F18 F 0.4100(3) 1.0493(3) 0.8403(3) 0.0567(9) Uani 1 1 d . . . .
F19 F 0.5971(4) 1.1726(3) 0.9866(3) 0.0702(11) Uani 1 1 d . . . .
F8 F 0.6197(4) 0.5851(3) 0.4221(3) 0.0755(12) Uani 1 1 d . . . .
F9 F 0.5932(3) 0.7570(4) 0.3039(2) 0.0828(13) Uani 1 1 d . . . .
C11 C 0.5825(4) 0.7115(3) 0.8204(3) 0.0200(9) Uani 1 1 d . . . .
C24 C 0.8760(4) 0.6978(4) 0.8089(3) 0.0254(9) Uani 1 1 d . . . .
C25 C 1.0015(5) 0.6870(4) 0.8074(3) 0.0302(11) Uani 1 1 d . . . .
C29 C 0.6754(4) 0.9181(3) 0.8159(3) 0.0216(9) Uani 1 1 d . . . .
C28 C 0.9393(4) 0.8685(4) 0.7361(3) 0.0249(9) Uani 1 1 d . . . .
C16 C 0.6056(4) 0.7053(3) 0.9293(3) 0.0204(9) Uani 1 1 d . . . .
C12 C 0.4606(4) 0.6474(4) 0.7794(3) 0.0232(9) Uani 1 1 d . . . .
C13 C 0.3721(4) 0.5833(3) 0.8393(4) 0.0265(10) Uani 1 1 d . . . .
C14 C 0.3988(4) 0.5827(4) 0.9455(4) 0.0286(10) Uani 1 1 d . . . .
C23 C 0.8385(4) 0.7888(3) 0.7734(3) 0.0210(9) Uani 1 1 d . . . .
C26 C 1.0965(4) 0.7685(4) 0.7699(4) 0.0303(10) Uani 1 1 d . . . .
C15 C 0.5175(4) 0.6444(4) 0.9911(3) 0.0263(10) Uani 1 1 d . . . .
C18 C 0.6453(4) 0.8806(4) 0.5662(3) 0.0323(11) Uani 1 1 d . . . .
C30 C 0.7656(4) 0.9836(4) 0.8920(3) 0.0274(10) Uani 1 1 d . . . .
C27 C 1.0646(4) 0.8606(4) 0.7338(3) 0.0281(10) Uani 1 1 d . . . .
C17 C 0.6548(4) 0.7958(4) 0.6310(3) 0.0254(10) Uani 1 1 d . . . .
C19 C 0.6241(5) 0.8685(6) 0.4575(4) 0.0465(15) Uani 1 1 d . . . .
C34 C 0.5566(4) 0.9457(4) 0.8013(3) 0.0289(10) Uani 1 1 d . . . .
C1 C -0.0431(5) 0.2208(4) 0.6268(4) 0.0351(11) Uani 1 1 d . . . .
C2 C -0.1503(5) 0.2693(4) 0.6102(4) 0.0372(12) Uani 1 1 d . . . .
C5 C 0.0098(5) 0.2410(4) 0.7348(4) 0.0409(13) Uani 1 1 d . . . .
C22 C 0.6455(4) 0.6979(4) 0.5770(4) 0.0338(11) Uani 1 1 d . . . .
C33 C 0.5278(5) 1.0291(4) 0.8557(4) 0.0394(13) Uani 1 1 d . . . .
C31 C 0.7402(5) 1.0678(4) 0.9488(4) 0.0386(12) Uani 1 1 d . . . .
C7 C -0.2457(5) 0.2522(5) 0.5131(4) 0.0485(14) Uani 1 1 d . . . .
H7A H -0.290854 0.310658 0.510628 0.073 Uiso 1 1 calc GR . . .
H7B H -0.309948 0.180692 0.514410 0.073 Uiso 1 1 calc GR . . .
H7C H -0.198655 0.254201 0.451014 0.073 Uiso 1 1 calc GR . . .
C3 C -0.1649(6) 0.3176(4) 0.7101(4) 0.0445(13) Uani 1 1 d . . . .
B1 B 0.6878(5) 0.8039(4) 0.7601(4) 0.0218(10) Uani 1 1 d . . . .
C4 C -0.0645(6) 0.3006(4) 0.7847(4) 0.0458(14) Uani 1 1 d . . . .
C32 C 0.6222(6) 1.0916(4) 0.9302(4) 0.0460(14) Uani 1 1 d . . . .
C21 C 0.6264(5) 0.6825(5) 0.4691(4) 0.0489(15) Uani 1 1 d . . . .
C6 C -0.0019(5) 0.1530(5) 0.5468(4) 0.0467(14) Uani 1 1 d . . . .
H6A H 0.018070 0.195917 0.484569 0.070 Uiso 1 1 calc GR . . .
H6B H -0.072961 0.086636 0.527107 0.070 Uiso 1 1 calc GR . . .
H6C H 0.076065 0.132060 0.576394 0.070 Uiso 1 1 calc GR . . .
C20 C 0.6138(5) 0.7697(6) 0.4099(4) 0.0568(18) Uani 1 1 d . . . .
C10 C 0.1194(6) 0.2027(6) 0.7884(5) 0.0647(19) Uani 1 1 d . . . .
H10A H 0.162928 0.172427 0.735953 0.097 Uiso 1 1 calc GR . . .
H10B H 0.085009 0.145624 0.836993 0.097 Uiso 1 1 calc GR . . .
H10C H 0.182489 0.264742 0.827397 0.097 Uiso 1 1 calc GR . . .
C9 C -0.0392(7) 0.3393(6) 0.8980(4) 0.073(2) Uani 1 1 d . . . .
H9A H 0.051278 0.384298 0.912738 0.110 Uiso 1 1 calc GR . . .
H9B H -0.053262 0.275607 0.942459 0.110 Uiso 1 1 calc GR . . .
H9C H -0.099185 0.383332 0.912605 0.110 Uiso 1 1 calc GR . . .
C8 C -0.2737(6) 0.3668(5) 0.7304(6) 0.0676(19) Uani 1 1 d . . . .
H8A H -0.245142 0.419847 0.790168 0.101 Uiso 1 1 calc GR . . .
H8B H -0.349690 0.308536 0.746141 0.101 Uiso 1 1 calc GR . . .
H8C H -0.297654 0.404355 0.668096 0.101 Uiso 1 1 calc GR . . .
Cl1 Cl 0.0814(11) 0.4154(9) 0.4400(8) 0.0305(13) Uani 0.4 1 d . P A 2
F1 F 0.0661(16) 0.4313(13) 0.4553(11) 0.046(3) Uani 0.6 1 d . 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'
Cl Cl 0.1484 0.1585 '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'
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
13 -9 -8 0.0510
-13 9 8 0.0510
-9 -5 -11 0.0568
9 5 11 0.0568
10 -10 10 0.0662
-10 10 -10 0.0662
-12 -7 3 0.0496
12 7 -3 0.0496
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_3
C1 Sb01 C5 33.37(15) .
C1 Sb01 C3 57.24(18) .
C1 Sb01 C4 54.83(16) .
C1 Sb01 Cl1 134.3(3) 2_566
C1 Sb01 Cl1 92.0(3) .
C2 Sb01 C1 35.57(17) .
C2 Sb01 C5 56.59(16) .
C2 Sb01 C3 35.29(17) .
C2 Sb01 C4 56.02(16) .
C2 Sb01 Cl1 99.9(3) 2_566
C2 Sb01 Cl1 96.4(3) .
C2 Sb01 F1 97.5(5) .
C5 Sb01 C4 31.68(17) .
C5 Sb01 Cl1 147.7(2) 2_566
C3 Sb01 C5 54.57(18) .
C3 Sb01 C4 32.47(18) .
C3 Sb01 Cl1 93.2(3) 2_566
C3 Sb01 Cl1 130.0(3) .
C4 Sb01 Cl1 118.3(2) 2_566
Cl1 Sb01 C5 119.7(3) .
Cl1 Sb01 C4 146.7(3) .
Cl1 Sb01 Cl1 81.6(2) 2_566
F1 Sb01 C1 96.6(4) .
F1 Sb01 C5 125.5(4) .
F1 Sb01 C3 129.6(5) .
F1 Sb01 C4 150.6(4) .
F1 Sb01 Cl1 75.3(4) 2_566
C16 C11 B1 118.6(4) .
C12 C11 C16 113.0(4) .
C12 C11 B1 127.7(4) .
F16 C24 C25 115.3(4) .
F16 C24 C23 121.6(4) .
C23 C24 C25 123.1(4) .
F15 C25 C24 119.9(4) .
F15 C25 C26 119.5(4) .
C26 C25 C24 120.6(4) .
C30 C29 C34 114.0(4) .
C30 C29 B1 126.0(4) .
C34 C29 B1 119.1(4) .
F12 C28 C23 118.8(4) .
F12 C28 C27 116.3(4) .
C27 C28 C23 124.9(4) .
F2 C16 C11 118.9(4) .
F2 C16 C15 116.5(4) .
C15 C16 C11 124.6(4) .
F6 C12 C11 121.3(4) .
F6 C12 C13 115.2(4) .
C13 C12 C11 123.4(4) .
F5 C13 C12 120.0(4) .
F5 C13 C14 119.0(4) .
C14 C13 C12 121.0(4) .
F4 C14 C13 120.7(4) .
F4 C14 C15 120.8(4) .
C13 C14 C15 118.5(4) .
C24 C23 C28 113.6(4) .
C24 C23 B1 126.7(4) .
C28 C23 B1 119.4(4) .
F14 C26 C25 119.9(4) .
F14 C26 C27 121.4(4) .
C27 C26 C25 118.7(4) .
F3 C15 C16 120.4(4) .
F3 C15 C14 120.2(4) .
C14 C15 C16 119.4(4) .
F11 C18 C17 121.3(4) .
F11 C18 C19 115.1(5) .
C17 C18 C19 123.6(5) .
F21 C30 C29 121.3(4) .
F21 C30 C31 115.4(4) .
C31 C30 C29 123.3(4) .
F13 C27 C28 120.8(4) .
F13 C27 C26 120.0(4) .
C26 C27 C28 119.2(4) .
C18 C17 C22 113.4(4) .
C18 C17 B1 127.0(4) .
C22 C17 B1 119.3(4) .
F10 C19 C18 119.0(6) .
F10 C19 C20 121.3(5) .
C20 C19 C18 119.7(5) .
F17 C34 C29 118.9(4) .
F17 C34 C33 116.5(4) .
C33 C34 C29 124.5(5) .
C2 C1 Sb01 68.7(3) .
C2 C1 C5 108.1(4) .
C2 C1 C6 125.3(4) .
C5 C1 Sb01 80.6(3) .
C5 C1 C6 126.5(5) .
C6 C1 Sb01 120.3(4) .
C1 C2 Sb01 75.7(3) .
C1 C2 C7 125.3(4) .
C1 C2 C3 107.4(4) .
C7 C2 Sb01 121.1(4) .
C3 C2 Sb01 78.8(3) .
C3 C2 C7 126.2(5) .
C1 C5 Sb01 66.0(3) .
C1 C5 C10 127.0(5) .
C4 C5 Sb01 75.5(3) .
C4 C5 C1 108.0(4) .
C4 C5 C10 124.9(5) .
C10 C5 Sb01 126.3(4) .
F7 C22 C17 119.3(4) .
F7 C22 C21 115.7(5) .
C21 C22 C17 124.9(5) .
F18 C33 C34 121.6(5) .
F18 C33 C32 119.7(5) .
C34 C33 C32 118.7(5) .
F20 C31 C30 119.6(5) .
F20 C31 C32 120.3(5) .
C32 C31 C30 120.1(5) .
C2 C3 Sb01 65.9(3) .
C2 C3 C8 125.0(5) .
C4 C3 Sb01 79.4(3) .
C4 C3 C2 107.5(5) .
C4 C3 C8 127.3(5) .
C8 C3 Sb01 123.8(4) .
C11 B1 C23 113.9(3) .
C11 B1 C17 113.5(3) .
C29 B1 C11 100.8(3) .
C29 B1 C23 113.7(3) .
C29 B1 C17 114.3(3) .
C17 B1 C23 101.3(3) .
C5 C4 Sb01 72.9(3) .
C5 C4 C3 109.0(4) .
C5 C4 C9 124.7(6) .
C3 C4 Sb01 68.2(3) .
C3 C4 C9 126.3(6) .
C9 C4 Sb01 124.8(4) .
F19 C32 C33 120.5(5) .
F19 C32 C31 119.9(5) .
C31 C32 C33 119.5(4) .
F8 C21 C22 121.6(6) .
F8 C21 C20 120.1(5) .
C20 C21 C22 118.3(5) .
F9 C20 C21 119.9(6) .
C19 C20 F9 120.2(6) .
C19 C20 C21 119.9(5) .
Sb01 Cl1 Sb01 98.4(2) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb01 C1 2.384(5) .
Sb01 C2 2.292(5) .
Sb01 C5 2.574(5) .
Sb01 C3 2.463(6) .
Sb01 C4 2.608(5) .
Sb01 Cl1 2.548(8) .
Sb01 Cl1 2.816(10) 2_566
Sb01 F1 2.312(13) .
F2 C16 1.346(4) .
F12 C28 1.353(5) .
F6 C12 1.355(5) .
F3 C15 1.346(5) .
F17 C34 1.343(5) .
F11 C18 1.350(6) .
F5 C13 1.357(5) .
F21 C30 1.351(5) .
F15 C25 1.352(5) .
F16 C24 1.344(5) .
F4 C14 1.350(5) .
F13 C27 1.340(5) .
F14 C26 1.340(5) .
F7 C22 1.351(6) .
F20 C31 1.345(6) .
F10 C19 1.351(6) .
F18 C33 1.342(6) .
F19 C32 1.343(5) .
F8 C21 1.342(6) .
F9 C20 1.355(6) .
C11 C16 1.400(6) .
C11 C12 1.385(6) .
C11 B1 1.652(6) .
C24 C25 1.382(6) .
C24 C23 1.380(6) .
C25 C26 1.370(7) .
C29 C30 1.390(6) .
C29 C34 1.395(6) .
C29 B1 1.642(6) .
C28 C23 1.393(6) .
C28 C27 1.368(6) .
C16 C15 1.372(6) .
C12 C13 1.376(6) .
C13 C14 1.364(6) .
C14 C15 1.368(6) .
C23 B1 1.660(6) .
C26 C27 1.368(7) .
C18 C17 1.382(6) .
C18 C19 1.389(7) .
C30 C31 1.379(6) .
C17 C22 1.384(6) .
C17 B1 1.654(6) .
C19 C20 1.354(9) .
C34 C33 1.372(7) .
C1 C2 1.431(7) .
C1 C5 1.435(6) .
C1 C6 1.496(7) .
C2 C7 1.502(6) .
C2 C3 1.450(7) .
C5 C4 1.415(8) .
C5 C10 1.489(7) .
C22 C21 1.382(7) .
C33 C32 1.384(8) .
C31 C32 1.367(8) .
C3 C4 1.425(8) .
C3 C8 1.495(8) .
C4 C9 1.502(7) .
C21 C20 1.373(9) .
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
Sb01 C1 C2 C7 118.2(5)
Sb01 C1 C2 C3 -73.1(4)
Sb01 C1 C5 C4 64.3(4)
Sb01 C1 C5 C10 -118.4(6)
Sb01 C2 C3 C4 -69.4(4)
Sb01 C2 C3 C8 115.5(6)
Sb01 C5 C4 C3 58.8(4)
Sb01 C5 C4 C9 -120.8(5)
Sb01 C3 C4 C5 -61.7(4)
Sb01 C3 C4 C9 117.9(6)
F2 C16 C15 F3 0.4(6)
F2 C16 C15 C14 -179.8(4)
F12 C28 C23 C24 179.0(3)
F12 C28 C23 B1 5.4(5)
F12 C28 C27 F13 0.6(6)
F12 C28 C27 C26 -179.0(4)
F6 C12 C13 F5 3.5(6)
F6 C12 C13 C14 -176.1(4)
F17 C34 C33 F18 0.3(6)
F17 C34 C33 C32 178.6(4)
F11 C18 C17 C22 -176.6(4)
F11 C18 C17 B1 -2.2(7)
F11 C18 C19 F10 -3.1(6)
F11 C18 C19 C20 177.6(4)
F5 C13 C14 F4 -1.9(6)
F5 C13 C14 C15 178.3(4)
F21 C30 C31 F20 -0.5(6)
F21 C30 C31 C32 -179.4(4)
F15 C25 C26 F14 -0.3(6)
F15 C25 C26 C27 178.8(4)
F16 C24 C25 F15 0.0(6)
F16 C24 C25 C26 179.0(4)
F16 C24 C23 C28 -178.7(4)
F16 C24 C23 B1 -5.7(6)
F4 C14 C15 F3 0.3(6)
F4 C14 C15 C16 -179.5(4)
F14 C26 C27 F13 -0.5(6)
F14 C26 C27 C28 179.0(4)
F7 C22 C21 F8 -0.5(7)
F7 C22 C21 C20 179.3(5)
F20 C31 C32 F19 0.2(7)
F20 C31 C32 C33 -177.6(5)
F10 C19 C20 F9 0.7(8)
F10 C19 C20 C21 179.6(5)
F18 C33 C32 F19 -0.4(7)
F18 C33 C32 C31 177.3(5)
F8 C21 C20 F9 0.7(8)
F8 C21 C20 C19 -178.2(5)
C11 C16 C15 F3 -178.3(4)
C11 C16 C15 C14 1.5(6)
C11 C12 C13 F5 -178.0(4)
C11 C12 C13 C14 2.4(7)
C24 C25 C26 F14 -179.3(4)
C24 C25 C26 C27 -0.1(7)
C24 C23 B1 C11 14.4(6)
C24 C23 B1 C29 129.1(4)
C24 C23 B1 C17 -107.8(4)
C25 C24 C23 C28 0.0(6)
C25 C24 C23 B1 173.0(4)
C25 C26 C27 F13 -179.7(4)
C25 C26 C27 C28 -0.1(6)
C29 C30 C31 F20 177.8(4)
C29 C30 C31 C32 -1.1(7)
C29 C34 C33 F18 -177.9(4)
C29 C34 C33 C32 0.4(7)
C28 C23 B1 C11 -173.0(4)
C28 C23 B1 C29 -58.3(5)
C28 C23 B1 C17 64.8(5)
C16 C11 C12 F6 177.7(3)
C16 C11 C12 C13 -0.6(6)
C16 C11 B1 C29 -61.8(4)
C16 C11 B1 C23 60.3(5)
C16 C11 B1 C17 175.5(3)
C12 C11 C16 F2 -179.9(3)
C12 C11 C16 C15 -1.3(6)
C12 C11 B1 C29 107.9(4)
C12 C11 B1 C23 -130.0(4)
C12 C11 B1 C17 -14.8(6)
C12 C13 C14 F4 177.7(4)
C12 C13 C14 C15 -2.1(6)
C13 C14 C15 F3 -179.9(4)
C13 C14 C15 C16 0.3(6)
C23 C24 C25 F15 -178.8(4)
C23 C24 C25 C26 0.2(7)
C23 C28 C27 F13 179.9(4)
C23 C28 C27 C26 0.3(7)
C18 C17 C22 F7 178.8(4)
C18 C17 C22 C21 -1.0(7)
C18 C17 B1 C11 129.1(4)
C18 C17 B1 C29 14.2(6)
C18 C17 B1 C23 -108.4(5)
C18 C19 C20 F9 -179.9(4)
C18 C19 C20 C21 -1.0(8)
C30 C29 C34 F17 -178.2(4)
C30 C29 C34 C33 -0.1(6)
C30 C29 B1 C11 104.4(4)
C30 C29 B1 C23 -17.9(6)
C30 C29 B1 C17 -133.5(4)
C30 C31 C32 F19 179.1(4)
C30 C31 C32 C33 1.3(8)
C27 C28 C23 C24 -0.2(6)
C27 C28 C23 B1 -173.8(4)
C17 C18 C19 F10 178.3(4)
C17 C18 C19 C20 -1.1(7)
C17 C22 C21 F8 179.3(5)
C17 C22 C21 C20 -0.9(8)
C19 C18 C17 C22 2.0(6)
C19 C18 C17 B1 176.4(4)
C34 C29 C30 F21 178.6(4)
C34 C29 C30 C31 0.4(6)
C34 C29 B1 C11 -64.1(4)
C34 C29 B1 C23 173.6(4)
C34 C29 B1 C17 58.0(5)
C34 C33 C32 F19 -178.7(4)
C34 C33 C32 C31 -1.0(7)
C1 C2 C3 Sb01 71.0(4)
C1 C2 C3 C4 1.6(6)
C1 C2 C3 C8 -173.5(5)
C1 C5 C4 Sb01 -58.2(4)
C1 C5 C4 C3 0.6(6)
C1 C5 C4 C9 -179.1(5)
C2 C1 C5 Sb01 -63.8(3)
C2 C1 C5 C4 0.4(6)
C2 C1 C5 C10 177.8(5)
C2 C3 C4 Sb01 60.4(4)
C2 C3 C4 C5 -1.4(6)
C2 C3 C4 C9 178.3(5)
C5 C1 C2 Sb01 71.9(4)
C5 C1 C2 C7 -169.9(5)
C5 C1 C2 C3 -1.2(6)
C22 C17 B1 C11 -56.8(5)
C22 C17 B1 C29 -171.7(4)
C22 C17 B1 C23 65.7(5)
C22 C21 C20 F9 -179.1(5)
C22 C21 C20 C19 2.0(8)
C7 C2 C3 Sb01 -120.5(6)
C7 C2 C3 C4 170.1(5)
C7 C2 C3 C8 -5.0(9)
B1 C11 C16 F2 -8.8(5)
B1 C11 C16 C15 169.9(4)
B1 C11 C12 F6 7.6(6)
B1 C11 C12 C13 -170.8(4)
B1 C29 C30 F21 9.6(7)
B1 C29 C30 C31 -168.6(4)
B1 C29 C34 F17 -8.4(6)
B1 C29 C34 C33 169.7(4)
B1 C17 C22 F7 3.9(6)
B1 C17 C22 C21 -175.9(4)
C6 C1 C2 Sb01 -112.9(5)
C6 C1 C2 C7 5.4(9)
C6 C1 C2 C3 174.0(5)
C6 C1 C5 Sb01 121.0(5)
C6 C1 C5 C4 -174.8(5)
C6 C1 C5 C10 2.6(9)
C10 C5 C4 Sb01 124.3(6)
C10 C5 C4 C3 -176.9(5)
C10 C5 C4 C9 3.5(9)
C8 C3 C4 Sb01 -124.6(6)
C8 C3 C4 C5 173.6(6)
C8 C3 C4 C9 -6.7(10)
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
12.9245 -9.2712 -7.8907 0.1817 0.7239 -0.6401
-12.9245 9.2712 7.8907 -0.1817 -0.7239 0.6401
-9.1134 -4.9459 -10.8582 0.1487 0.5356 0.8559
9.1134 4.9459 10.8582 -0.1487 -0.5356 -0.8559
9.9270 -10.0086 10.1291 -0.6426 0.1592 -0.7323
-9.9270 10.0086 -10.1291 0.6426 -0.1592 0.7323
-12.1294 -6.7241 3.1827 -0.5464 0.1465 0.8435
12.1294 6.7241 -3.1827 0.5464 -0.1465 -0.8435
