#------------------------------------------------------------------------------
#$Date: 2020-06-26 04:24:15 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558419.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_1558419
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 Bi F9'
_chemical_formula_sum            'C18 H6 Bi F9'
_chemical_formula_weight         602.21
_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                98.5736(8)
_cell_angle_beta                 94.0812(8)
_cell_angle_gamma                102.4968(8)
_cell_formula_units_Z            4
_cell_length_a                   7.16588(7)
_cell_length_b                   14.61823(16)
_cell_length_c                   17.01631(16)
_cell_measurement_reflns_used    28786
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      38.4920
_cell_measurement_theta_min      2.4400
_cell_volume                     1710.92(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 0.999
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  58.00   0.50    4.00    --    0.03  27.00 164.68   50
  2  ω    -36.00  44.00   0.50    4.00    --    0.03  25.00 -74.46  160
  3  ω    -20.00  15.00   0.50    4.00    --    0.03  27.00 164.68   70
  4  ω     -1.00  50.00   0.50    4.00    --    0.03  57.00  60.00  102
  5  ω      2.00  36.00   0.50    4.00    --    6.00-108.00  51.64   68
  6  ω    -46.00  48.00   0.50    4.00    --  -10.00  24.00  22.68  188
  7  ω    -46.00  47.00   0.50    4.00    --  -10.00  24.00-118.88  186
  8  ω      8.00  51.00   0.50    4.00    --   14.00-118.00-161.06   86
  9  ω      8.00  51.00   0.50    4.00    --   14.00-118.00 -67.50   86
 10  ω     11.00  51.00   0.50    4.00    --   14.00-118.00 108.02   80
 11  ω     26.00  51.00   0.50    4.00    --   14.00-118.00  56.41   50
 12  ω     10.00  51.00   0.50    4.00    --   14.00-118.00   2.52   82
 13  ω     26.00  51.00   0.50    4.00    --   14.00-118.00-104.30   50
 14  ω    -43.00  44.00   0.50    4.00    --  -14.00  24.00  78.82  174
 15  ω    -47.00  39.00   0.50    4.00    --  -14.00  25.00 163.58  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182027000
_diffrn_orient_matrix_UB_12      -0.0022849000
_diffrn_orient_matrix_UB_13      -0.0405938000
_diffrn_orient_matrix_UB_21      -0.0319399000
_diffrn_orient_matrix_UB_22      0.0424411000
_diffrn_orient_matrix_UB_23      -0.0014462000
_diffrn_orient_matrix_UB_31      0.0951144000
_diffrn_orient_matrix_UB_32      0.0271305000
_diffrn_orient_matrix_UB_33      0.0121530000
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.857
_diffrn_reflns_theta_min         2.435
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.398
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         17091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0156P)²+0.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12489
_reflns_number_total             17091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02551h2.cif
_cod_data_source_block           agn070
_cod_database_code               1558419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Bi F9 C18 H6'
_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 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C18A(H18A), C14A(H14A), C12B(H12B), C8A(H8A), C14B(H14B), C2B(H2B),
 C18B(H18B), C6B(H6B), C6A(H6A), C2A(H2A), C12A(H12A)
;
_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 1.942
_oxdiff_exptl_absorpt_empirical_full_min 0.634
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
Bi1B Bi 1.14318(2) 0.81398(2) 0.73267(2) 0.02091(2) Uani 1 1 d . . . . .
Bi1A Bi 0.57210(2) 0.38080(2) 0.77318(2) 0.02362(2) Uani 1 1 d . . . . .
F5A F 0.5208(2) 0.31431(13) 0.44538(9) 0.0500(4) Uani 1 1 d . . . . .
F9B F 0.4670(2) 0.75737(11) 0.88177(10) 0.0428(4) Uani 1 1 d . . . . .
F10B F 0.2871(2) 0.60354(11) 0.77335(10) 0.0417(4) Uani 1 1 d . . . . .
F17A F 1.0819(2) 0.69213(10) 0.94959(10) 0.0413(4) Uani 1 1 d . . . . .
F15B F 0.59772(19) 0.88410(12) 0.51253(9) 0.0411(4) Uani 1 1 d . . . . .
F3B F 1.0694(2) 1.18859(10) 0.78561(11) 0.0455(4) Uani 1 1 d . . . . .
F16A F 1.35815(19) 0.59917(10) 0.98219(9) 0.0380(3) Uani 1 1 d . . . . .
F11B F 0.4709(2) 0.53844(10) 0.65255(9) 0.0387(3) Uani 1 1 d . . . . .
F15A F 1.3015(2) 0.41188(11) 0.92888(10) 0.0378(3) Uani 1 1 d . . . . .
F10A F 0.6082(2) -0.03710(10) 0.82642(10) 0.0418(4) Uani 1 1 d . . . . .
F11A F 0.6453(3) 0.10356(12) 0.95291(10) 0.0528(5) Uani 1 1 d . . . . .
F4A F 0.8996(2) 0.36803(11) 0.43320(9) 0.0422(4) Uani 1 1 d . . . . .
F9A F 0.5560(2) -0.00154(10) 0.67706(10) 0.0443(4) Uani 1 1 d . . . . .
F5B F 1.2113(3) 1.06471(12) 1.01475(9) 0.0520(4) Uani 1 1 d . . . . .
F16B F 0.8306(2) 0.89513(13) 0.39668(9) 0.0457(4) Uani 1 1 d . . . . .
F17B F 1.1974(2) 0.88119(15) 0.42434(10) 0.0554(5) Uani 1 1 d . . . . .
F3A F 1.1492(2) 0.41858(16) 0.56568(11) 0.0635(6) Uani 1 1 d . . . . .
F4B F 1.1440(3) 1.21025(11) 0.94584(11) 0.0513(4) Uani 1 1 d . . . . .
C16A C 1.1913(3) 0.55167(17) 0.93900(13) 0.0258(4) Uani 1 1 d . . . . .
C8B C 0.7497(3) 0.77243(15) 0.81592(13) 0.0249(4) Uani 1 1 d . . . . .
H8B H 0.811941 0.827039 0.853765 0.030 Uiso 1 1 calc R U . . .
C18A C 0.8796(3) 0.55031(15) 0.87740(13) 0.0248(4) Uani 1 1 d . . . . .
H18A H 0.782151 0.583024 0.866678 0.030 Uiso 1 1 calc R U . . .
C17A C 1.0493(3) 0.59818(16) 0.92190(14) 0.0273(5) Uani 1 1 d . . . . .
C7B C 0.8449(3) 0.73910(14) 0.75347(13) 0.0213(4) Uani 1 1 d . . . . .
C14A C 0.9931(3) 0.40605(16) 0.86515(13) 0.0257(4) Uani 1 1 d . . . . .
H14A H 0.974748 0.339985 0.845781 0.031 Uiso 1 1 calc R U . . .
C12B C 0.7525(3) 0.65840(15) 0.69796(14) 0.0248(4) Uani 1 1 d . . . . .
H12B H 0.817123 0.634476 0.655456 0.030 Uiso 1 1 calc R U . . .
C4A C 0.8349(3) 0.36845(16) 0.50600(14) 0.0297(5) Uani 1 1 d . . . . .
C5A C 0.6412(3) 0.34277(17) 0.51298(14) 0.0296(5) Uani 1 1 d . . . . .
C15A C 1.1618(3) 0.45600(16) 0.91074(14) 0.0260(4) Uani 1 1 d . . . . .
C11B C 0.5662(3) 0.61439(15) 0.70612(14) 0.0270(5) Uani 1 1 d . . . . .
C13B C 1.0310(3) 0.85031(15) 0.61711(12) 0.0209(4) Uani 1 1 d . . . . .
C10A C 0.6048(3) 0.05149(16) 0.81487(16) 0.0292(5) Uani 1 1 d . . . . .
C8A C 0.5762(3) 0.16176(16) 0.72529(14) 0.0254(4) Uani 1 1 d . . . . .
H8A H 0.560364 0.174180 0.672288 0.031 Uiso 1 1 calc R U . . .
C3B C 1.0999(3) 1.11381(16) 0.81880(15) 0.0283(5) Uani 1 1 d . . . . .
C15B C 0.7798(3) 0.87524(17) 0.52885(14) 0.0259(4) Uani 1 1 d . . . . .
C14B C 0.8428(3) 0.85956(16) 0.60260(13) 0.0243(4) Uani 1 1 d . . . . .
H14B H 0.758864 0.855047 0.643352 0.029 Uiso 1 1 calc R U . . .
C2B C 1.0920(3) 1.02776(15) 0.77112(13) 0.0228(4) Uani 1 1 d . . . . .
H2B H 1.061839 1.019988 0.714895 0.027 Uiso 1 1 calc R U . . .
C3A C 0.9599(3) 0.39519(19) 0.57444(17) 0.0354(6) Uani 1 1 d . . . . .
C18B C 1.1526(3) 0.85855(16) 0.55693(14) 0.0256(4) Uani 1 1 d . . . . .
H18B H 1.281988 0.853534 0.566486 0.031 Uiso 1 1 calc R U . . .
C10B C 0.4711(3) 0.64718(16) 0.76765(15) 0.0288(5) Uani 1 1 d . . . . .
C6B C 1.1712(3) 0.96437(16) 0.88894(14) 0.0283(5) Uani 1 1 d . . . . .
H6B H 1.198352 0.913670 0.913343 0.034 Uiso 1 1 calc R U . . .
C1B C 1.1286(3) 0.95256(15) 0.80617(13) 0.0214(4) Uani 1 1 d . . . . .
C5B C 1.1731(4) 1.05138(18) 0.93493(14) 0.0334(5) Uani 1 1 d . . . . .
C13A C 0.8509(3) 0.45343(15) 0.84798(12) 0.0218(4) Uani 1 1 d . . . . .
C4B C 1.1383(4) 1.12612(16) 0.90016(16) 0.0323(5) Uani 1 1 d . . . . .
C9A C 0.5793(3) 0.07131(16) 0.73883(15) 0.0278(5) Uani 1 1 d . . . . .
C7A C 0.5963(3) 0.23398(15) 0.78987(14) 0.0237(4) Uani 1 1 d . . . . .
C11A C 0.6236(4) 0.12387(18) 0.87867(15) 0.0327(5) Uani 1 1 d . . . . .
C1A C 0.7003(3) 0.37222(15) 0.65581(13) 0.0240(4) Uani 1 1 d . . . . .
C16B C 0.8980(4) 0.88171(18) 0.46869(14) 0.0299(5) Uani 1 1 d . . . . .
C6A C 0.5736(3) 0.34465(16) 0.58667(14) 0.0275(5) Uani 1 1 d . . . . .
H6A H 0.439282 0.326945 0.590209 0.033 Uiso 1 1 calc R U . . .
C17B C 1.0847(3) 0.87391(17) 0.48393(14) 0.0298(5) Uani 1 1 d . . . . .
C9B C 0.5639(3) 0.72557(16) 0.82262(14) 0.0280(5) Uani 1 1 d . . . . .
C2A C 0.8970(3) 0.39723(18) 0.64895(15) 0.0318(5) Uani 1 1 d . . . . .
H2A H 0.986785 0.415558 0.695480 0.038 Uiso 1 1 calc R U . . .
C12A C 0.6186(3) 0.21483(16) 0.86748(14) 0.0288(5) Uani 1 1 d . . . . .
H12A H 0.630209 0.263957 0.912137 0.035 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'
Bi Bi -4.1077 10.2566 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0200
0 0 -1 0.0219
2 0 1 0.1965
-2 0 -1 0.0660
0 1 0 0.0669
0 -1 0 0.0010
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
C13B Bi1B C7B 91.48(7) . . ?
C1B Bi1B C7B 93.95(8) . . ?
C1B Bi1B C13B 94.35(8) . . ?
C13A Bi1A C1A 95.16(8) . . ?
C7A Bi1A C13A 94.28(8) . . ?
C7A Bi1A C1A 93.79(8) . . ?
F16A C16A C17A 120.7(2) . . ?
F16A C16A C15A 120.1(2) . . ?
C15A C16A C17A 119.2(2) . . ?
C7B C8B H8B 120.3 . . ?
C9B C8B H8B 120.3 . . ?
C9B C8B C7B 119.5(2) . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C13A 119.8(2) . . ?
C13A C18A H18A 120.1 . . ?
F17A C17A C16A 118.2(2) . . ?
F17A C17A C18A 120.8(2) . . ?
C18A C17A C16A 121.0(2) . . ?
C8B C7B Bi1B 122.66(15) . . ?
C8B C7B C12B 120.0(2) . . ?
C12B C7B Bi1B 117.31(15) . . ?
C15A C14A H14A 120.3 . . ?
C15A C14A C13A 119.3(2) . . ?
C13A C14A H14A 120.3 . . ?
C7B C12B H12B 120.6 . . ?
C11B C12B C7B 118.8(2) . . ?
C11B C12B H12B 120.6 . . ?
F4A C4A C5A 120.6(2) . . ?
F4A C4A C3A 121.0(2) . . ?
C3A C4A C5A 118.4(2) . . ?
F5A C5A C4A 117.7(2) . . ?
F5A C5A C6A 121.1(2) . . ?
C6A C5A C4A 121.1(2) . . ?
F15A C15A C16A 118.2(2) . . ?
F15A C15A C14A 120.7(2) . . ?
C16A C15A C14A 121.2(2) . . ?
F11B C11B C12B 120.4(2) . . ?
F11B C11B C10B 118.1(2) . . ?
C10B C11B C12B 121.5(2) . . ?
C14B C13B Bi1B 122.33(15) . . ?
C14B C13B C18B 119.5(2) . . ?
C18B C13B Bi1B 118.11(16) . . ?
F10A C10A C9A 120.6(2) . . ?
F10A C10A C11A 120.8(2) . . ?
C11A C10A C9A 118.6(2) . . ?
C9A C8A H8A 120.5 . . ?
C9A C8A C7A 119.1(2) . . ?
C7A C8A H8A 120.5 . . ?
F3B C3B C2B 120.2(2) . . ?
F3B C3B C4B 118.3(2) . . ?
C4B C3B C2B 121.5(2) . . ?
F15B C15B C14B 120.9(2) . . ?
F15B C15B C16B 117.5(2) . . ?
C14B C15B C16B 121.6(2) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B C13B 119.3(2) . . ?
C15B C14B H14B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C3B C2B C1B 119.3(2) . . ?
C1B C2B H2B 120.3 . . ?
F3A C3A C4A 117.0(2) . . ?
F3A C3A C2A 121.1(2) . . ?
C4A C3A C2A 121.9(2) . . ?
C13B C18B H18B 120.2 . . ?
C17B C18B C13B 119.6(2) . . ?
C17B C18B H18B 120.2 . . ?
F10B C10B C11B 120.2(2) . . ?
F10B C10B C9B 120.5(2) . . ?
C11B C10B C9B 119.4(2) . . ?
C1B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
C5B C6B C1B 118.9(2) . . ?
C2B C1B Bi1B 121.79(16) . . ?
C2B C1B C6B 120.0(2) . . ?
C6B C1B Bi1B 118.09(16) . . ?
F5B C5B C6B 120.4(2) . . ?
F5B C5B C4B 118.5(2) . . ?
C4B C5B C6B 121.1(2) . . ?
C18A C13A Bi1A 117.64(15) . . ?
C14A C13A Bi1A 122.76(15) . . ?
C14A C13A C18A 119.6(2) . . ?
F4B C4B C3B 120.7(2) . . ?
F4B C4B C5B 120.1(2) . . ?
C3B C4B C5B 119.2(2) . . ?
F9A C9A C10A 117.5(2) . . ?
F9A C9A C8A 120.7(2) . . ?
C10A C9A C8A 121.8(2) . . ?
C8A C7A Bi1A 121.26(17) . . ?
C8A C7A C12A 120.0(2) . . ?
C12A C7A Bi1A 118.63(16) . . ?
F11A C11A C10A 118.2(2) . . ?
F11A C11A C12A 120.5(2) . . ?
C10A C11A C12A 121.3(2) . . ?
C6A C1A Bi1A 117.18(16) . . ?
C6A C1A C2A 118.7(2) . . ?
C2A C1A Bi1A 124.07(16) . . ?
F16B C16B C15B 120.0(2) . . ?
F16B C16B C17B 121.2(2) . . ?
C15B C16B C17B 118.8(2) . . ?
C5A C6A C1A 120.4(2) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
F17B C17B C18B 121.2(2) . . ?
F17B C17B C16B 117.5(2) . . ?
C18B C17B C16B 121.3(2) . . ?
F9B C9B C8B 120.7(2) . . ?
F9B C9B C10B 118.4(2) . . ?
C10B C9B C8B 120.9(2) . . ?
C3A C2A C1A 119.5(2) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A C7A 119.3(2) . . ?
C11A C12A H12A 120.3 . . ?
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
Bi1B C7B 2.259(2) . ?
Bi1B C13B 2.251(2) . ?
Bi1B C1B 2.244(2) . ?
Bi1A C13A 2.248(2) . ?
Bi1A C7A 2.248(2) . ?
Bi1A C1A 2.255(2) . ?
F5A C5A 1.342(3) . ?
F9B C9B 1.345(3) . ?
F10B C10B 1.352(3) . ?
F17A C17A 1.347(3) . ?
F15B C15B 1.352(3) . ?
F3B C3B 1.353(3) . ?
F16A C16A 1.347(3) . ?
F11B C11B 1.346(3) . ?
F15A C15A 1.345(3) . ?
F10A C10A 1.343(3) . ?
F11A C11A 1.346(3) . ?
F4A C4A 1.353(3) . ?
F9A C9A 1.353(3) . ?
F5B C5B 1.343(3) . ?
F16B C16B 1.342(3) . ?
F17B C17B 1.343(3) . ?
F3A C3A 1.350(3) . ?
F4B C4B 1.344(3) . ?
C16A C17A 1.378(3) . ?
C16A C15A 1.374(3) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.387(3) . ?
C8B C9B 1.381(3) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.373(3) . ?
C18A C13A 1.395(3) . ?
C7B C12B 1.401(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(3) . ?
C14A C13A 1.388(3) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.377(3) . ?
C4A C5A 1.375(3) . ?
C4A C3A 1.370(4) . ?
C5A C6A 1.375(3) . ?
C11B C10B 1.372(3) . ?
C13B C14B 1.393(3) . ?
C13B C18B 1.393(3) . ?
C10A C9A 1.376(3) . ?
C10A C11A 1.375(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.380(3) . ?
C8A C7A 1.381(3) . ?
C3B C2B 1.379(3) . ?
C3B C4B 1.369(4) . ?
C15B C14B 1.371(3) . ?
C15B C16B 1.375(3) . ?
C14B H14B 0.9500 . ?
C2B H2B 0.9500 . ?
C2B C1B 1.390(3) . ?
C3A C2A 1.374(4) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.369(3) . ?
C10B C9B 1.376(3) . ?
C6B H6B 0.9500 . ?
C6B C1B 1.397(3) . ?
C6B C5B 1.387(3) . ?
C5B C4B 1.377(4) . ?
C7A C12A 1.396(3) . ?
C11A C12A 1.379(3) . ?
C1A C6A 1.385(3) . ?
C1A C2A 1.395(3) . ?
C16B C17B 1.377(3) . ?
C6A H6A 0.9500 . ?
C2A H2A 0.9500 . ?
C12A H12A 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
Bi1B C7B C12B C11B -176.14(16) . . . . ?
Bi1B C13B C14B C15B -175.47(17) . . . . ?
Bi1B C13B C18B C17B 175.40(17) . . . . ?
Bi1A C7A C12A C11A 176.66(17) . . . . ?
Bi1A C1A C6A C5A 176.51(18) . . . . ?
Bi1A C1A C2A C3A -175.88(19) . . . . ?
F5A C5A C6A C1A 178.6(2) . . . . ?
F10B C10B C9B F9B 0.0(3) . . . . ?
F10B C10B C9B C8B -178.0(2) . . . . ?
F15B C15B C14B C13B 179.7(2) . . . . ?
F15B C15B C16B F16B -0.8(3) . . . . ?
F15B C15B C16B C17B 179.3(2) . . . . ?
F3B C3B C2B C1B 178.4(2) . . . . ?
F3B C3B C4B F4B 0.5(4) . . . . ?
F3B C3B C4B C5B -178.9(2) . . . . ?
F16A C16A C17A F17A -0.1(3) . . . . ?
F16A C16A C17A C18A 179.5(2) . . . . ?
F16A C16A C15A F15A 1.4(3) . . . . ?
F16A C16A C15A C14A -178.9(2) . . . . ?
F11B C11B C10B F10B 0.0(3) . . . . ?
F11B C11B C10B C9B -179.0(2) . . . . ?
F10A C10A C9A F9A 0.7(3) . . . . ?
F10A C10A C9A C8A -179.7(2) . . . . ?
F10A C10A C11A F11A -0.1(4) . . . . ?
F10A C10A C11A C12A -179.4(2) . . . . ?
F11A C11A C12A C7A 179.9(2) . . . . ?
F4A C4A C5A F5A 2.3(3) . . . . ?
F4A C4A C5A C6A -178.8(2) . . . . ?
F4A C4A C3A F3A -1.6(4) . . . . ?
F4A C4A C3A C2A 179.2(2) . . . . ?
F5B C5B C4B F4B 0.3(4) . . . . ?
F5B C5B C4B C3B 179.7(2) . . . . ?
F16B C16B C17B F17B 0.6(4) . . . . ?
F16B C16B C17B C18B -178.8(2) . . . . ?
F3A C3A C2A C1A -179.7(2) . . . . ?
C8B C7B C12B C11B 1.0(3) . . . . ?
C17A C16A C15A F15A -179.3(2) . . . . ?
C17A C16A C15A C14A 0.5(3) . . . . ?
C17A C18A C13A Bi1A -178.59(16) . . . . ?
C17A C18A C13A C14A 1.1(3) . . . . ?
C7B C8B C9B F9B -178.8(2) . . . . ?
C7B C8B C9B C10B -0.9(3) . . . . ?
C7B C12B C11B F11B 177.99(19) . . . . ?
C7B C12B C11B C10B -0.8(3) . . . . ?
C12B C11B C10B F10B 178.8(2) . . . . ?
C12B C11B C10B C9B -0.2(3) . . . . ?
C4A C5A C6A C1A -0.3(4) . . . . ?
C4A C3A C2A C1A -0.5(4) . . . . ?
C5A C4A C3A F3A 179.0(2) . . . . ?
C5A C4A C3A C2A -0.2(4) . . . . ?
C15A C16A C17A F17A -179.4(2) . . . . ?
C15A C16A C17A C18A 0.1(3) . . . . ?
C15A C14A C13A Bi1A 179.16(16) . . . . ?
C15A C14A C13A C18A -0.5(3) . . . . ?
C11B C10B C9B F9B 179.0(2) . . . . ?
C11B C10B C9B C8B 1.1(3) . . . . ?
C13B C18B C17B F17B -179.3(2) . . . . ?
C13B C18B C17B C16B 0.2(4) . . . . ?
C10A C11A C12A C7A -0.8(4) . . . . ?
C8A C7A C12A C11A 1.1(3) . . . . ?
C3B C2B C1B Bi1B -174.82(16) . . . . ?
C3B C2B C1B C6B 0.6(3) . . . . ?
C15B C16B C17B F17B -179.5(2) . . . . ?
C15B C16B C17B C18B 1.0(4) . . . . ?
C14B C13B C18B C17B -1.2(3) . . . . ?
C14B C15B C16B F16B 178.6(2) . . . . ?
C14B C15B C16B C17B -1.2(4) . . . . ?
C2B C3B C4B F4B -179.5(2) . . . . ?
C2B C3B C4B C5B 1.2(4) . . . . ?
C3A C4A C5A F5A -178.3(2) . . . . ?
C3A C4A C5A C6A 0.7(4) . . . . ?
C18B C13B C14B C15B 0.9(3) . . . . ?
C6B C5B C4B F4B -178.9(2) . . . . ?
C6B C5B C4B C3B 0.4(4) . . . . ?
C1B C6B C5B F5B 179.2(2) . . . . ?
C1B C6B C5B C4B -1.5(4) . . . . ?
C5B C6B C1B Bi1B 176.54(17) . . . . ?
C5B C6B C1B C2B 1.0(3) . . . . ?
C13A C18A C17A F17A 178.7(2) . . . . ?
C13A C18A C17A C16A -0.9(3) . . . . ?
C13A C14A C15A F15A 179.5(2) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C4B C3B C2B C1B -1.7(3) . . . . ?
C9A C10A C11A F11A 178.9(2) . . . . ?
C9A C10A C11A C12A -0.5(4) . . . . ?
C9A C8A C7A Bi1A -175.67(16) . . . . ?
C9A C8A C7A C12A -0.3(3) . . . . ?
C7A C8A C9A F9A 178.6(2) . . . . ?
C7A C8A C9A C10A -1.0(3) . . . . ?
C11A C10A C9A F9A -178.3(2) . . . . ?
C11A C10A C9A C8A 1.4(4) . . . . ?
C16B C15B C14B C13B 0.3(4) . . . . ?
C6A C1A C2A C3A 0.8(4) . . . . ?
C9B C8B C7B Bi1B 176.79(16) . . . . ?
C9B C8B C7B C12B -0.1(3) . . . . ?
C2A C1A C6A C5A -0.4(3) . . . . ?
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
-0.0000 0.0002 0.9988 -0.0405 -0.0014 0.0121
0.0000 -0.0002 -0.9988 0.0405 0.0014 -0.0121
1.9979 0.0004 0.9991 -0.0042 -0.0652 0.2022
-1.9979 -0.0004 -0.9991 0.0042 0.0652 -0.2022
0.0001 0.9987 -0.0000 -0.0023 0.0424 0.0271
-0.0001 -0.9987 0.0000 0.0023 -0.0424 -0.0271
