#------------------------------------------------------------------------------
#$Date: 2020-06-26 04:24:15 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558421.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_1558421
loop_
_publ_author_name
'Gini, Andrea'
'Paraja, Miguel'
'Galmés, Bartomeu'
'Besnard, Celine'
'Poblador-Bahamonde, Amalia I.'
'Sakai, Naomi'
'Frontera, Antonio'
'Matile, Stefan'
_publ_section_title
;
 Pnictogen-bonding catalysis: brevetoxin-type polyether cyclizations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02551H
_journal_year                    2020
_chemical_formula_moiety         'C18 H6 F9 Sb'
_chemical_formula_sum            'C18 H6 F9 Sb'
_chemical_formula_weight         514.98
_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             2020-02-24
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.271(2)
_cell_angle_beta                 90.684(2)
_cell_angle_gamma                100.761(2)
_cell_formula_units_Z            2
_cell_length_a                   4.65720(10)
_cell_length_b                   11.8323(3)
_cell_length_c                   15.3860(3)
_cell_measurement_reflns_used    14511
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6470
_cell_measurement_theta_min      2.8850
_cell_volume                     812.73(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  10.00   0.50    1.50    --   -4.00 102.00-132.55   50
  2  ω      1.00  26.00   0.50    1.50    --    8.00  97.00 -91.76   50
  3  ω     21.00  46.00   0.50    1.50    --   12.00  71.00 -18.81   50
  4  ω     16.00  41.00   0.50    1.50    --   16.00  86.00  41.89   50
  5  ω     12.00  37.00   0.50    1.50    --   16.00  92.00 136.61   50
  6  ω     16.00  41.00   0.50    1.50    --   16.00  86.00  78.05   50
  7  ω     24.00  49.00   0.50    1.50    --   20.00  80.00   7.02   50
  8  ω     24.00  49.00   0.50    1.50    --   20.00  80.00 153.84   50
  9  ω     17.00  43.00   0.50    1.50    --   20.00  90.00-173.27   52
 10  ω    -59.00 -34.00   0.50    1.50    --  -24.00 -72.00  97.85   50
 11  ω    -39.00 -12.00   0.50    1.50    --  -28.00 120.00  -1.74   54
 12  ω     39.00  64.00   0.50    1.50    --   28.00  63.00 -92.96   50
 13  ω     38.00  63.00   0.50    1.50    --   28.00  67.00   7.52   50
 14  ω    -58.00 -33.00   0.50    1.50    --  -28.00 -78.00 -67.97   50
 15  ω     40.00  65.00   0.50    1.50    --   28.00  60.00 164.32   50
 16  ω     37.00  62.00   0.50    1.50    --   32.00  77.00 -43.73   50
 17  ω     36.00  61.00   0.50    1.50    --   32.00  79.00 156.86   50
 18  ω     36.00  61.00   0.50    1.50    --   32.00  80.00 -99.86   50
 19  ω     48.00  73.00   0.50    1.50    --   36.00  58.00-123.47   50
 20  ω     50.00  76.00   0.50    1.50    --   36.00  56.00  32.31   52
 21  ω     44.00  69.00   0.50    1.50    --   40.00  80.00 -61.11   50
 22  ω     48.00  73.00   0.50    1.50    --   40.00  72.00-176.01   50
 23  ω     57.00  82.00   0.50    1.50    --   44.00  58.00 -71.92   50
 24  ω     56.00  81.00   0.50    1.50    --   44.00  58.00   4.95   50
 25  ω     48.00  73.00   0.50    1.50    --   44.00  80.00 149.19   50
 26  ω     48.00  73.00   0.50    1.50    --   44.00  79.00 -50.10   50
 27  ω     60.00  85.00   0.50    1.50    --   48.00  59.00-111.56   50
 28  ω     58.00  83.00   0.50    1.50    --   48.00  70.00  72.37   50
 29  ω     52.00  77.00   0.50    1.50    --   48.00  80.00  48.93   50
 30  ω     60.00  85.00   0.50    1.50    --   48.00  57.00-119.90   50
 31  ω     60.00  85.00   0.50    1.50    --   48.00  60.00 -97.64   50
 32  ω     56.00  81.00   0.50    1.50    --   48.00  72.00  44.45   50
 33  ω     58.00  83.00   0.50    1.50    --   48.00  70.00  96.19   50
 34  ω     64.00  89.00   0.50    1.50    --   52.00  61.00 -15.98   50
 35  ω     63.00  88.00   0.50    1.50    --   52.00  63.00  91.42   50
 36  ω    -65.00 -16.00   0.50    1.50    --  -52.73 125.00-120.00   98
 37  ω     66.00  91.00   0.50    1.50    --   56.00  70.00 -39.92   50
 38  ω    -90.00 -64.00   0.50    1.50    --  -56.00 -72.00  10.17   52
 39  ω    -98.00 -73.00   0.50    1.50    --  -60.50 -66.00-121.30   50
 40  ω    -96.00 -71.00   0.50    1.50    --  -60.50 -68.00  25.20   50
 41  φ    269.00 353.00   0.50    1.50 -62.75 -60.50  20.00    --   168
 42  ω    -93.00 -68.00   0.50    1.50    --  -60.50 -75.00 -37.72   50
 43  ω    -99.00 -44.00   0.50    1.50    --  -60.50 148.00 -84.05  110
 44  ω    -90.00 -65.00   0.50    1.50    --  -60.50 -79.00-150.76   50
 45  ω   -100.00 -75.00   0.50    1.50    --  -60.50 -59.00  30.97   50
 46  ω    -97.00 -71.00   0.50    1.50    --  -60.50 -65.00 175.65   52
 47  φ     95.00 120.00   0.50    1.50 -78.31 -60.50 -60.00    --    50
 48  φ     25.00  57.00   0.50    1.50 -78.31 -60.50 -60.00    --    64
 49  φ    248.00 282.00   0.50    1.50 -78.31 -60.50 -60.00    --    68
 50  φ    310.00 343.00   0.50    1.50 -78.31 -60.50 -60.00    --    66
 51  ω    -94.00 -69.00   0.50    1.50    --  -60.50 -71.00   9.38   50
 52  ω    -90.00 -65.00   0.50    1.50    --  -60.50 -79.00  92.21   50
 53  ω    -96.00 -70.00   0.50    1.50    --  -60.50 -68.00-140.91   52
 54  ω    -99.00 -73.00   0.50    1.50    --  -60.50 -58.00 122.16   52
 55  ω     35.00  92.00   0.50    1.50    --   67.40-125.00 -30.00  114
 56  ω     38.00 102.00   0.50    1.50    --   67.40  15.00 -90.00  128
 57  ω     35.00  79.00   0.50    1.50    --   67.40-125.00 150.00   88
 58  ω     56.00  85.00   0.50    1.50    --   67.40-125.00  60.00   58
 59  ω     65.00  92.00   0.50    1.50    --   67.40-125.00 -90.00   54
 60  ω     37.00  63.00   0.50    1.50    --   67.40-125.00 -90.00   52
 61  ω     80.00 107.00   0.50    1.50    --   67.40  15.00 150.00   54
 62  ω     41.00  76.00   0.50    1.50    --   67.40  15.00 150.00   70
 63  ω     58.00  84.00   0.50    1.50    --   67.40-125.00 -60.00   52
 64  ω     40.00  91.00   0.50    1.50    --   67.40-125.00-150.00  102
 65  ω     75.00 101.00   0.50    1.50    --   68.00  75.00  96.59   52
 66  ω     75.00 101.00   0.50    1.50    --   68.00  76.00 162.89   52
 67  ω     75.00 100.00   0.50    1.50    --   68.00  75.00 -58.32   50
 68  ω     75.00 102.00   0.50    1.50    --   68.00  74.00   9.51   54
 69  ω     35.00  63.00   0.50    1.50    --   69.81-125.00  90.00   56
 70  ω     41.00  94.00   0.50    1.50    --   69.81   0.00   0.00  106
 71  ω     35.00  78.00   0.50    1.50    --   69.81   0.00 240.00   86
 72  ω     35.00  93.00   0.50    1.50    --   69.81   0.00  60.00  116
 73  ω     71.00  96.00   0.50    1.50    --   69.81-125.00  30.00   50
 74  ω     36.00  69.00   0.50    1.50    --   69.81-125.00   0.00   66
 75  ω     42.00  96.00   0.50    1.50    --   69.81   0.00 300.00  108
 76  ω     71.00  96.00   0.50    1.50    --   69.81-125.00  90.00   50
 77  φ    186.00 217.00   0.50    1.50  91.14  73.33  60.00    --    62
 78  φ    125.00 163.00   0.50    1.50  91.14  73.33  60.00    --    76
 79  φ    333.00 360.00   0.50    1.50  91.14  73.33  60.00    --    54
 80  φ    247.00 300.00   0.50    1.50  91.14  73.33  60.00    --   106
 81  φ    164.00 239.00   0.50    1.50  54.95  73.33   0.00    --   150
 82  φ    123.00 160.00   0.50    1.50  54.95  73.33   0.00    --    74
 83  ω     37.00  95.00   0.50    1.50    --   75.25-116.00-137.48  116
 84  φ     93.00 120.00   0.50    1.50  56.87  75.25   0.00    --    54
 85  φ      2.00  84.00   0.50    1.50  56.87  75.25   0.00    --   164
 86  φ     34.00  84.00   0.50    1.50  93.06  75.25  60.00    --   100
 87  ω     39.00  90.00   0.50    1.50    --   75.25-106.00 102.47  102
 88  ω     36.00  98.00   0.50    1.50    --   75.25-118.00 163.42  124
 89  φ    325.00 353.00   0.50    1.50  77.50  75.25 -20.00    --    56
 90  φ    242.00 293.00   0.50    1.50  77.50  75.25 -20.00    --   102
 91  ω     38.00  89.00   0.50    1.50    --   75.25-105.00 -91.23  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0391250000
_diffrn_orient_matrix_UB_12      0.0310470000
_diffrn_orient_matrix_UB_13      0.1010263000
_diffrn_orient_matrix_UB_21      -0.0328463000
_diffrn_orient_matrix_UB_22      0.1251716000
_diffrn_orient_matrix_UB_23      -0.0064347000
_diffrn_orient_matrix_UB_31      -0.3333120000
_diffrn_orient_matrix_UB_32      -0.0425937000
_diffrn_orient_matrix_UB_33      -0.0168076000
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19583
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.074
_diffrn_reflns_theta_min         2.943
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.421
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0308
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2959
_reflns_number_total             3122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02551h2.cif
_cod_data_source_block           agn02_09
_cod_database_code               1558421
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sb C18 H6 F9'
_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 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C15(H15), C18(H18)
;
_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 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.380
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 0.27532(4) 0.34009(2) 0.72428(2) 0.02562(10) Uani 1 1 d . . . . .
F2 F 0.4161(6) 0.58492(19) 0.67604(15) 0.0420(6) Uani 1 1 d . . . . .
F4 F 1.1737(6) 0.8059(2) 0.88167(18) 0.0553(7) Uani 1 1 d . . . . .
F5 F 1.1810(5) 0.61755(19) 0.95277(14) 0.0427(5) Uani 1 1 d . . . . .
F8 F 0.1031(5) 0.11643(17) 0.57639(13) 0.0393(5) Uani 1 1 d . . . . .
F10 F 0.7394(6) 0.1683(2) 0.34714(14) 0.0463(6) Uani 1 1 d . . . . .
F11 F 1.0203(5) 0.37371(19) 0.44795(15) 0.0384(5) Uani 1 1 d . . . . .
F14 F 0.2352(5) 0.2998(2) 0.91767(14) 0.0427(5) Uani 1 1 d . . . . .
F16 F 0.7365(6) -0.0100(2) 0.91977(16) 0.0486(6) Uani 1 1 d . . . . .
F17 F 0.8599(5) -0.01744(18) 0.74934(15) 0.0412(5) Uani 1 1 d . . . . .
C1 C 0.6053(7) 0.4936(3) 0.7789(2) 0.0247(7) Uani 1 1 d . . . . .
C2 C 0.6079(9) 0.5927(3) 0.7457(2) 0.0315(8) Uani 1 1 d . . . . .
C3 C 0.7933(10) 0.6995(3) 0.7777(3) 0.0392(9) Uani 1 1 d . . . . .
H3 H 0.790113 0.765793 0.752270 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9826(9) 0.7049(3) 0.8482(3) 0.0373(9) Uani 1 1 d . . . . .
C5 C 0.9874(8) 0.6081(3) 0.8847(2) 0.0321(8) Uani 1 1 d . . . . .
C6 C 0.7985(8) 0.5029(3) 0.8513(2) 0.0289(7) Uani 1 1 d . . . . .
H6 H 0.799605 0.437073 0.877415 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4687(7) 0.2883(3) 0.5991(2) 0.0240(7) Uani 1 1 d . . . . .
C8 C 0.3335(8) 0.1820(3) 0.5443(2) 0.0302(8) Uani 1 1 d . . . . .
C9 C 0.4130(9) 0.1391(3) 0.4602(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.310986 0.066446 0.424883 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6466(9) 0.2055(3) 0.4292(2) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.7892(8) 0.3116(3) 0.4806(2) 0.0293(7) Uani 1 1 d . . . . .
C12 C 0.7005(8) 0.3544(3) 0.5647(2) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.797768 0.428615 0.598796 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4531(7) 0.2211(3) 0.7880(2) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.3905(8) 0.2200(3) 0.8747(2) 0.0290(7) Uani 1 1 d . . . . .
C15 C 0.4782(9) 0.1441(3) 0.9218(2) 0.0370(9) Uani 1 1 d . . . . .
H15 H 0.430596 0.146485 0.981985 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6370(9) 0.0654(3) 0.8779(3) 0.0343(8) Uani 1 1 d . . . . .
C17 C 0.7011(8) 0.0619(3) 0.7902(2) 0.0302(7) Uani 1 1 d . . . . .
C18 C 0.6113(8) 0.1381(3) 0.7449(2) 0.0267(7) Uani 1 1 d . . . . .
H18 H 0.656219 0.134560 0.684439 0.032 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 0.0181 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'
F F 0.0727 0.0534 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0180
0 -1 0 0.0010
-2 1 -1 0.1236
2 -1 1 0.4032
0 0 -1 0.0048
0 0 1 0.0097
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
C7 Sb1 C1 97.41(12) . . ?
C13 Sb1 C1 96.06(12) . . ?
C13 Sb1 C7 94.83(12) . . ?
C2 C1 Sb1 117.7(3) . . ?
C2 C1 C6 117.6(3) . . ?
C6 C1 Sb1 124.5(2) . . ?
F2 C2 C1 117.9(3) . . ?
F2 C2 C3 117.7(3) . . ?
C1 C2 C3 124.3(4) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 H3 121.8 . . ?
F4 C4 C3 119.5(4) . . ?
F4 C4 C5 118.8(4) . . ?
C3 C4 C5 121.6(3) . . ?
F5 C5 C4 119.2(3) . . ?
F5 C5 C6 120.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 Sb1 116.5(2) . . ?
C8 C7 C12 116.6(3) . . ?
C12 C7 Sb1 126.7(2) . . ?
F8 C8 C7 117.6(3) . . ?
F8 C8 C9 117.7(3) . . ?
C9 C8 C7 124.7(3) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.0(3) . . ?
C10 C9 H9 121.5 . . ?
F10 C10 C9 120.4(3) . . ?
F10 C10 C11 118.7(3) . . ?
C9 C10 C11 120.9(3) . . ?
F11 C11 C10 119.0(3) . . ?
F11 C11 C12 120.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 Sb1 118.4(2) . . ?
C14 C13 C18 117.2(3) . . ?
C18 C13 Sb1 124.2(2) . . ?
F14 C14 C13 118.0(3) . . ?
F14 C14 C15 117.7(3) . . ?
C13 C14 C15 124.3(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 H15 121.5 . . ?
F16 C16 C15 120.6(3) . . ?
F16 C16 C17 118.5(4) . . ?
C15 C16 C17 120.9(3) . . ?
F17 C17 C16 118.9(3) . . ?
F17 C17 C18 120.0(3) . . ?
C18 C17 C16 121.1(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
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 C1 2.156(3) . ?
Sb1 C7 2.155(3) . ?
Sb1 C13 2.152(3) . ?
F2 C2 1.364(4) . ?
F4 C4 1.348(4) . ?
F5 C5 1.346(4) . ?
F8 C8 1.365(4) . ?
F10 C10 1.350(4) . ?
F11 C11 1.351(4) . ?
F14 C14 1.362(4) . ?
F16 C16 1.348(4) . ?
F17 C17 1.358(4) . ?
C1 C2 1.373(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(6) . ?
C4 C5 1.382(5) . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.389(5) . ?
C8 C9 1.367(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(5) . ?
C13 C18 1.397(5) . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(6) . ?
C16 C17 1.379(5) . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
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 F2 -4.7(4) . . . . ?
Sb1 C1 C2 C3 175.8(3) . . . . ?
Sb1 C1 C6 C5 -175.5(3) . . . . ?
Sb1 C7 C8 F8 -4.0(4) . . . . ?
Sb1 C7 C8 C9 175.3(3) . . . . ?
Sb1 C7 C12 C11 -176.2(3) . . . . ?
Sb1 C13 C14 F14 -4.3(4) . . . . ?
Sb1 C13 C14 C15 176.6(3) . . . . ?
Sb1 C13 C18 C17 -176.3(3) . . . . ?
F2 C2 C3 C4 179.6(3) . . . . ?
F4 C4 C5 F5 0.4(5) . . . . ?
F4 C4 C5 C6 -179.0(3) . . . . ?
F5 C5 C6 C1 -178.0(3) . . . . ?
F8 C8 C9 C10 -179.4(3) . . . . ?
F10 C10 C11 F11 -1.3(5) . . . . ?
F10 C10 C11 C12 179.2(3) . . . . ?
F11 C11 C12 C7 -177.9(3) . . . . ?
F14 C14 C15 C16 -179.3(3) . . . . ?
F16 C16 C17 F17 0.4(5) . . . . ?
F16 C16 C17 C18 -178.6(3) . . . . ?
F17 C17 C18 C13 -178.7(3) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C3 C4 F4 178.8(4) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 F5 178.8(4) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C6 C1 C2 F2 -178.8(3) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C8 C7 C12 C11 -1.5(5) . . . . ?
C8 C9 C10 F10 179.4(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 F11 179.3(3) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C12 C7 C8 F8 -179.2(3) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
C14 C15 C16 F16 178.6(3) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 F17 179.8(3) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C18 C13 C14 F14 -179.6(3) . . . . ?
C18 C13 C14 C15 1.3(5) . . . . ?
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
0.0002 0.9991 0.0007 0.0311 0.1250 -0.0426
-0.0002 -0.9991 -0.0007 -0.0311 -0.1250 0.0426
-1.9987 0.9941 -0.9722 0.0108 0.1963 0.6402
1.9987 -0.9941 0.9722 -0.0108 -0.1963 -0.6402
-0.0003 0.0005 -0.9996 -0.1010 0.0065 0.0169
0.0003 -0.0005 0.9996 0.1010 -0.0065 -0.0169
