#------------------------------------------------------------------------------
#$Date: 2020-06-26 04:24:15 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558424.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_1558424
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         '2(C24 H6 Cl4 F9 O2 Sb), C H2 Cl2'
_chemical_formula_sum            'C49 H14 Cl10 F18 O4 Sb2'
_chemical_formula_weight         1606.60
_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
_audit_creation_date             2020-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.0960(10)
_cell_angle_beta                 97.1000(10)
_cell_angle_gamma                102.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4280(2)
_cell_length_b                   14.4693(2)
_cell_length_c                   17.6698(2)
_cell_measurement_reflns_used    39195
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      33.1840
_cell_measurement_theta_min      2.3490
_cell_volume                     2727.81(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_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      149.99(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 0.910
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  23.00   0.50   30.00    --    0.03 -99.00-180.00   66
  2  ω    -42.00   4.00   0.50   30.00    --    0.03 -77.00  30.00   92
  3  ω     -1.00  34.00   0.50   30.00    --    0.03  57.00-150.00   70
  4  ω    -42.00   7.00   0.50   30.00    --    0.03 -77.00  90.00   98
  5  ω    -21.00   9.00   0.50   30.00    --    0.03 -99.00 -60.00   60
  6  ω    -23.00  23.00   0.50   30.00    --    0.03 -99.00-120.00   92
  7  ω    -22.00  22.00   0.50   30.00    --    0.03 -99.00   0.00   88
  8  ω    -20.00  12.00   0.50   30.00    --    0.03 -99.00 150.00   64
  9  ω     -2.00  37.00   0.50   30.00    --    0.03  37.00 120.00   78
 10  ω     -5.00  40.00   0.50   30.00    --    0.03  77.00   0.00   90
 11  ω    -47.00 -16.00   0.50   30.00    --    0.03 -57.00 -30.00   62
 12  ω    -42.00 -17.00   0.50   30.00    --    0.03 -57.00-180.00   50
 13  ω    -36.00  -9.00   0.50   30.00    --    0.03 -77.00 -90.00   54
 14  ω     12.00  44.00   0.50   30.00    --    0.03  77.00  90.00   64
 15  ω      6.00  52.00   0.50   30.00    --    0.03  37.00 -30.00   92
;
_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      0.0435733000
_diffrn_orient_matrix_UB_12      0.0404922000
_diffrn_orient_matrix_UB_13      -0.0049319000
_diffrn_orient_matrix_UB_21      -0.0183086000
_diffrn_orient_matrix_UB_22      -0.0178333000
_diffrn_orient_matrix_UB_23      -0.0416162000
_diffrn_orient_matrix_UB_31      -0.0442595000
_diffrn_orient_matrix_UB_32      0.0275177000
_diffrn_orient_matrix_UB_33      0.0011280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.274
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.51a (Rigaku Oxford Diffraction, 2019)
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    1.956
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         19144
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+0.7552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16098
_reflns_number_total             19144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02551h2.cif
_cod_data_source_block           catalyst_13
_cod_database_code               1558424
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C49 H14 Cl10 F18 O4 Sb2'
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2S-C6S = Cl1S-C6S
 1.771 with sigma of 0.01
 Cl2S-Cl1S
 2.916 with sigma of 0.03
 Cl3S-C5S = Cl4S-C5S
 1.771 with sigma of 0.01
 Cl3S-Cl4S
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2S) = Uanis(Cl4S)
Uanis(Cl3S) = Uanis(Cl1S)
Uanis(C6S) = Uanis(C5S)
4. Others
 Sof(Cl3S)=Sof(Cl4S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6S(H6SA,H6SB), C5S(H5SA,H5SB)
5.b Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C23A(H23A), C11A(H11A), C9A(H9A), C15A(H15A), C17A(H17A),
 C9B(H9B), C11B(H11B), C23B(H23B), C21B(H21B), C17B(H17B), C15B(H15B)
;
_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 2.564
_oxdiff_exptl_absorpt_empirical_full_min 0.702
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
Sb1A Sb 0.56922(2) 0.71188(2) 0.78232(2) 0.01931(3) Uani 1 1 d . . . . .
Cl4A Cl 0.19032(5) 0.47974(4) 0.80977(3) 0.03303(11) Uani 1 1 d . . . . .
Cl3A Cl 0.13866(5) 0.52832(4) 0.98315(4) 0.03633(12) Uani 1 1 d . . . . .
Cl2A Cl 0.31073(6) 0.71101(4) 1.11043(3) 0.03913(13) Uani 1 1 d . . . . .
Cl1A Cl 0.52102(5) 0.85200(4) 1.05926(3) 0.03237(10) Uani 1 1 d . . . . .
F20A F 0.85618(12) 0.80454(10) 0.76410(8) 0.0331(3) Uani 1 1 d . . . . .
F22A F 0.87581(14) 1.14012(10) 0.82284(10) 0.0444(4) Uani 1 1 d . . . . .
F24A F 0.50896(11) 0.91299(10) 0.81432(9) 0.0331(3) Uani 1 1 d . . . . .
F12A F 0.29883(13) 0.72015(12) 0.71277(8) 0.0398(3) Uani 1 1 d . . . . .
F10A F 0.28056(14) 0.62402(13) 0.43997(8) 0.0461(4) Uani 1 1 d . . . . .
F8A F 0.64221(12) 0.65837(12) 0.61266(8) 0.0397(3) Uani 1 1 d . . . . .
F14A F 0.55172(11) 0.49583(9) 0.68155(7) 0.0297(2) Uani 1 1 d . . . . .
F18A F 0.82073(12) 0.73422(9) 0.89401(7) 0.0316(3) Uani 1 1 d . . . . .
F16A F 0.89138(13) 0.42400(11) 0.80809(10) 0.0406(3) Uani 1 1 d . . . . .
O2A O 0.41845(13) 0.61221(10) 0.79215(8) 0.0253(3) Uani 1 1 d . . . . .
O1A O 0.55491(12) 0.76959(10) 0.89470(8) 0.0236(3) Uani 1 1 d . . . . .
C6A C 0.38735(16) 0.63221(14) 0.86331(11) 0.0209(3) Uani 1 1 d . . . . .
C5A C 0.28594(16) 0.57641(14) 0.88225(11) 0.0232(3) Uani 1 1 d . . . . .
C4A C 0.26206(17) 0.60077(15) 0.95906(12) 0.0252(4) Uani 1 1 d . . . . .
C3A C 0.33660(18) 0.68351(15) 1.01503(12) 0.0257(4) Uani 1 1 d . . . . .
C2A C 0.43414(17) 0.74383(14) 0.99401(11) 0.0229(3) Uani 1 1 d . . . . .
C1A C 0.46136(16) 0.71670(13) 0.91917(11) 0.0208(3) Uani 1 1 d . . . . .
C19A C 0.68090(17) 0.85487(14) 0.79306(11) 0.0218(3) Uani 1 1 d . . . . .
C20A C 0.80207(17) 0.87831(14) 0.78457(11) 0.0241(3) Uani 1 1 d . . . . .
C21A C 0.87050(18) 0.97307(15) 0.79455(12) 0.0274(4) Uani 1 1 d . . . . .
H21A H 0.953881 0.986934 0.789267 0.033 Uiso 1 1 calc R . . . .
C22A C 0.8119(2) 1.04659(15) 0.81256(13) 0.0300(4) Uani 1 1 d . . . . .
C23A C 0.6907(2) 1.02963(15) 0.82024(13) 0.0299(4) Uani 1 1 d . . . . .
H23A H 0.652135 1.081637 0.832162 0.036 Uiso 1 1 calc R . . . .
C24A C 0.62904(17) 0.93345(15) 0.80966(12) 0.0246(4) Uani 1 1 d . . . . .
C7A C 0.47232(17) 0.68709(14) 0.66583(11) 0.0231(3) Uani 1 1 d . . . . .
C12A C 0.35201(19) 0.69165(15) 0.65070(12) 0.0264(4) Uani 1 1 d . . . . .
C11A C 0.2846(2) 0.67065(16) 0.57583(13) 0.0308(4) Uani 1 1 d . . . . .
H11A H 0.202154 0.674032 0.567287 0.037 Uiso 1 1 calc R . . . .
C10A C 0.3436(2) 0.64444(16) 0.51401(12) 0.0310(4) Uani 1 1 d . . . . .
C9A C 0.4627(2) 0.63887(18) 0.52342(12) 0.0329(4) Uani 1 1 d . . . . .
H9A H 0.500555 0.620349 0.479464 0.039 Uiso 1 1 calc R . . . .
C8A C 0.52425(18) 0.66159(16) 0.60001(12) 0.0274(4) Uani 1 1 d . . . . .
C13A C 0.68421(17) 0.61805(14) 0.78680(11) 0.0218(3) Uani 1 1 d . . . . .
C14A C 0.65320(17) 0.52368(14) 0.73742(11) 0.0238(3) Uani 1 1 d . . . . .
C15A C 0.72042(19) 0.45665(15) 0.74319(13) 0.0280(4) Uani 1 1 d . . . . .
H15A H 0.696572 0.392075 0.709014 0.034 Uiso 1 1 calc R . . . .
C16A C 0.82386(19) 0.48776(16) 0.80088(13) 0.0291(4) Uani 1 1 d . . . . .
C17A C 0.86244(19) 0.58118(16) 0.85203(12) 0.0285(4) Uani 1 1 d . . . . .
H17A H 0.934985 0.600964 0.890727 0.034 Uiso 1 1 calc R . . . .
C18A C 0.78956(18) 0.64374(15) 0.84358(11) 0.0246(4) Uani 1 1 d . . . . .
Sb1B Sb 0.73931(2) 0.82229(2) 0.32602(2) 0.01776(3) Uani 1 1 d . . . . .
Cl1B Cl 0.29821(4) 0.80918(3) 0.31198(3) 0.02358(8) Uani 1 1 d . . . . .
Cl2B Cl 0.23001(4) 0.86953(4) 0.48062(3) 0.02626(9) Uani 1 1 d . . . . .
Cl3B Cl 0.43437(4) 0.92892(3) 0.63133(3) 0.02390(8) Uani 1 1 d . . . . .
Cl4B Cl 0.70152(4) 0.92368(4) 0.61302(3) 0.02594(9) Uani 1 1 d . . . . .
F8B F 0.99128(11) 0.77830(9) 0.29664(8) 0.0297(2) Uani 1 1 d . . . . .
F10B F 1.01355(17) 0.52790(14) 0.42087(13) 0.0595(5) Uani 1 1 d . . . . .
F12B F 0.67161(13) 0.65599(11) 0.41749(10) 0.0425(3) Uani 1 1 d . . . . .
F24B F 0.54954(12) 0.62810(9) 0.22311(8) 0.0340(3) Uani 1 1 d . . . . .
F22B F 0.64165(13) 0.59425(10) -0.03061(7) 0.0360(3) Uani 1 1 d . . . . .
F20B F 0.85933(12) 0.86762(10) 0.17352(8) 0.0355(3) Uani 1 1 d . . . . .
F18B F 0.70309(11) 0.98892(10) 0.24085(7) 0.0306(3) Uani 1 1 d . . . . .
F14B F 0.99666(10) 0.94405(9) 0.42844(7) 0.0260(2) Uani 1 1 d . . . . .
F16B F 1.02875(14) 1.25482(10) 0.38334(10) 0.0436(3) Uani 1 1 d . . . . .
O1B O 0.56188(11) 0.81593(10) 0.31838(7) 0.0212(2) Uani 1 1 d . . . . .
O2B O 0.73101(11) 0.86495(10) 0.44465(7) 0.0215(2) Uani 1 1 d . . . . .
C1B C 0.52689(15) 0.84021(13) 0.38924(10) 0.0183(3) Uani 1 1 d . . . . .
C2B C 0.40740(15) 0.84056(13) 0.39616(10) 0.0184(3) Uani 1 1 d . . . . .
C3B C 0.37771(15) 0.86799(13) 0.47155(11) 0.0192(3) Uani 1 1 d . . . . .
C4B C 0.46859(16) 0.89418(13) 0.53851(10) 0.0192(3) Uani 1 1 d . . . . .
C5B C 0.58848(15) 0.89296(13) 0.53100(10) 0.0183(3) Uani 1 1 d . . . . .
C6B C 0.61808(15) 0.86694(13) 0.45671(10) 0.0182(3) Uani 1 1 d . . . . .
C7B C 0.83150(16) 0.72209(13) 0.35881(11) 0.0212(3) Uani 1 1 d . . . . .
C8B C 0.94377(17) 0.71702(14) 0.33858(11) 0.0222(3) Uani 1 1 d . . . . .
C9B C 1.00829(19) 0.65393(16) 0.35886(13) 0.0290(4) Uani 1 1 d . . . . .
H9B H 1.085950 0.653332 0.345122 0.035 Uiso 1 1 calc R . . . .
C10B C 0.9539(2) 0.59152(17) 0.40030(15) 0.0357(5) Uani 1 1 d . . . . .
C11B C 0.8416(2) 0.59058(17) 0.42217(16) 0.0374(5) Uani 1 1 d . . . . .
H11B H 0.806568 0.546840 0.450941 0.045 Uiso 1 1 calc R . . . .
C12B C 0.78333(18) 0.65646(16) 0.39998(13) 0.0282(4) Uani 1 1 d . . . . .
C19B C 0.70163(16) 0.75294(13) 0.20237(10) 0.0209(3) Uani 1 1 d . . . . .
C24B C 0.61354(17) 0.66436(14) 0.17247(11) 0.0240(3) Uani 1 1 d . . . . .
C23B C 0.58937(18) 0.60970(15) 0.09484(12) 0.0275(4) Uani 1 1 d . . . . .
H23B H 0.526307 0.550416 0.076175 0.033 Uiso 1 1 calc R . . . .
C22B C 0.66157(19) 0.64576(15) 0.04599(11) 0.0266(4) Uani 1 1 d . . . . .
C21B C 0.75354(19) 0.73193(16) 0.07035(11) 0.0279(4) Uani 1 1 d . . . . .
H21B H 0.802368 0.754811 0.035241 0.034 Uiso 1 1 calc R . . . .
C20B C 0.77039(17) 0.78290(14) 0.14874(11) 0.0239(3) Uani 1 1 d . . . . .
C13B C 0.84651(15) 0.96374(13) 0.33593(10) 0.0191(3) Uani 1 1 d . . . . .
C18B C 0.80666(17) 1.02592(15) 0.29553(11) 0.0233(3) Uani 1 1 d . . . . .
C17B C 0.86688(19) 1.12389(16) 0.30928(13) 0.0286(4) Uani 1 1 d . . . . .
H17B H 0.838238 1.165043 0.280524 0.034 Uiso 1 1 calc R . . . .
C16B C 0.9706(2) 1.15872(15) 0.36686(13) 0.0296(4) Uani 1 1 d . . . . .
C15B C 1.01764(17) 1.10154(14) 0.40875(12) 0.0252(4) Uani 1 1 d . . . . .
H15B H 1.090045 1.127693 0.447628 0.030 Uiso 1 1 calc R . . . .
C14B C 0.95370(16) 1.00419(13) 0.39107(11) 0.0208(3) Uani 1 1 d . . . . .
Cl1S Cl 0.8431(3) 0.0053(2) 0.02801(19) 0.1682(12) Uani 0.818(2) 1 d D . P A 2
Cl2S Cl 0.83616(19) 0.20512(16) 0.11691(11) 0.1098(6) Uani 0.818(2) 1 d D . P A
2
C6S C 0.7614(7) 0.0889(6) 0.0481(6) 0.172(5) Uani 0.818(2) 1 d D . P A 2
H6SA H 0.689418 0.058704 0.068308 0.206 Uiso 0.818(2) 1 calc R . P A 2
H6SB H 0.730635 0.101685 -0.002417 0.206 Uiso 0.818(2) 1 calc R . P A 2
Cl3S Cl 0.9174(14) 0.0632(10) 0.0248(9) 0.1682(12) Uani 0.182(2) 1 d D . P A 1
Cl4S Cl 0.7391(9) 0.1251(8) 0.1046(5) 0.1098(6) Uani 0.182(2) 1 d D . P A 1
C5S C 0.854(3) 0.1640(17) 0.049(2) 0.172(5) Uani 0.182(2) 1 d D . P A 1
H5SA H 0.816563 0.178217 0.000547 0.206 Uiso 0.182(2) 1 calc R . P A 1
H5SB H 0.916303 0.223443 0.081054 0.206 Uiso 0.182(2) 1 calc R . 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'
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'
O O 0.0106 0.0060 '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
1 -1 0 0.0572
-1 1 0 0.0646
0 0 1 0.0971
0 0 -1 0.1084
0 1 0 0.0248
0 -1 0 0.0358
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
O2A Sb1A C19A 155.57(7) . . ?
O2A Sb1A C7A 83.34(6) . . ?
O2A Sb1A C13A 94.33(7) . . ?
O1A Sb1A O2A 79.74(5) . . ?
O1A Sb1A C19A 83.87(6) . . ?
O1A Sb1A C7A 139.03(7) . . ?
O1A Sb1A C13A 106.65(7) . . ?
C7A Sb1A C19A 97.67(7) . . ?
C13A Sb1A C19A 107.71(7) . . ?
C13A Sb1A C7A 111.63(7) . . ?
C6A O2A Sb1A 113.48(11) . . ?
C1A O1A Sb1A 113.87(11) . . ?
O2A C6A C5A 123.29(17) . . ?
O2A C6A C1A 116.46(16) . . ?
C5A C6A C1A 120.20(17) . . ?
C6A C5A Cl4A 118.81(15) . . ?
C6A C5A C4A 119.60(17) . . ?
C4A C5A Cl4A 121.58(14) . . ?
C5A C4A Cl3A 119.31(15) . . ?
C3A C4A Cl3A 120.47(15) . . ?
C3A C4A C5A 120.21(17) . . ?
C4A C3A Cl2A 120.25(15) . . ?
C4A C3A C2A 119.97(17) . . ?
C2A C3A Cl2A 119.77(15) . . ?
C3A C2A Cl1A 121.32(14) . . ?
C1A C2A Cl1A 119.11(15) . . ?
C1A C2A C3A 119.57(17) . . ?
O1A C1A C6A 116.43(16) . . ?
O1A C1A C2A 123.34(17) . . ?
C2A C1A C6A 120.19(17) . . ?
C20A C19A Sb1A 126.49(14) . . ?
C20A C19A C24A 115.57(17) . . ?
C24A C19A Sb1A 117.94(13) . . ?
F20A C20A C19A 118.55(17) . . ?
F20A C20A C21A 117.83(17) . . ?
C21A C20A C19A 123.61(19) . . ?
C20A C21A H21A 121.7 . . ?
C22A C21A C20A 116.66(18) . . ?
C22A C21A H21A 121.7 . . ?
F22A C22A C21A 118.38(19) . . ?
F22A C22A C23A 118.1(2) . . ?
C21A C22A C23A 123.55(19) . . ?
C22A C23A H23A 121.9 . . ?
C24A C23A C22A 116.21(19) . . ?
C24A C23A H23A 121.9 . . ?
F24A C24A C19A 117.35(17) . . ?
F24A C24A C23A 118.30(18) . . ?
C23A C24A C19A 124.35(18) . . ?
C12A C7A Sb1A 122.38(14) . . ?
C8A C7A Sb1A 121.82(14) . . ?
C8A C7A C12A 115.75(18) . . ?
F12A C12A C7A 118.09(18) . . ?
F12A C12A C11A 118.14(19) . . ?
C11A C12A C7A 123.76(19) . . ?
C12A C11A H11A 121.9 . . ?
C12A C11A C10A 116.2(2) . . ?
C10A C11A H11A 121.9 . . ?
F10A C10A C11A 117.7(2) . . ?
F10A C10A C9A 118.3(2) . . ?
C9A C10A C11A 124.0(2) . . ?
C10A C9A H9A 121.8 . . ?
C10A C9A C8A 116.4(2) . . ?
C8A C9A H9A 121.8 . . ?
F8A C8A C7A 117.29(18) . . ?
F8A C8A C9A 118.82(18) . . ?
C9A C8A C7A 123.88(19) . . ?
C14A C13A Sb1A 121.38(14) . . ?
C14A C13A C18A 116.47(18) . . ?
C18A C13A Sb1A 121.92(14) . . ?
F14A C14A C13A 118.37(17) . . ?
F14A C14A C15A 118.37(17) . . ?
C15A C14A C13A 123.26(19) . . ?
C14A C15A H15A 121.6 . . ?
C16A C15A C14A 116.79(19) . . ?
C16A C15A H15A 121.6 . . ?
F16A C16A C15A 118.2(2) . . ?
F16A C16A C17A 118.0(2) . . ?
C15A C16A C17A 123.73(19) . . ?
C16A C17A H17A 121.9 . . ?
C18A C17A C16A 116.22(19) . . ?
C18A C17A H17A 121.9 . . ?
F18A C18A C13A 118.04(18) . . ?
F18A C18A C17A 118.44(18) . . ?
C17A C18A C13A 123.51(19) . . ?
O1B Sb1B O2B 80.02(5) . . ?
O1B Sb1B C7B 127.80(6) . . ?
O1B Sb1B C19B 87.73(6) . . ?
O1B Sb1B C13B 112.77(6) . . ?
O2B Sb1B C7B 84.92(6) . . ?
O2B Sb1B C19B 164.72(6) . . ?
O2B Sb1B C13B 88.98(6) . . ?
C7B Sb1B C19B 95.60(7) . . ?
C13B Sb1B C7B 116.61(7) . . ?
C13B Sb1B C19B 104.27(7) . . ?
C1B O1B Sb1B 114.07(10) . . ?
C6B O2B Sb1B 112.46(10) . . ?
O1B C1B C2B 122.64(15) . . ?
O1B C1B C6B 116.87(15) . . ?
C2B C1B C6B 120.49(15) . . ?
C1B C2B Cl1B 119.24(13) . . ?
C1B C2B C3B 119.69(16) . . ?
C3B C2B Cl1B 121.07(13) . . ?
C2B C3B Cl2B 119.98(14) . . ?
C4B C3B Cl2B 120.38(13) . . ?
C4B C3B C2B 119.64(15) . . ?
C3B C4B Cl3B 120.36(13) . . ?
C3B C4B C5B 120.28(15) . . ?
C5B C4B Cl3B 119.36(13) . . ?
C4B C5B Cl4B 120.94(13) . . ?
C6B C5B Cl4B 118.94(13) . . ?
C6B C5B C4B 120.12(16) . . ?
O2B C6B C1B 116.58(15) . . ?
O2B C6B C5B 123.65(15) . . ?
C5B C6B C1B 119.78(15) . . ?
C8B C7B Sb1B 121.48(14) . . ?
C12B C7B Sb1B 122.56(14) . . ?
C12B C7B C8B 115.95(18) . . ?
F8B C8B C7B 117.20(17) . . ?
F8B C8B C9B 118.82(17) . . ?
C9B C8B C7B 123.98(19) . . ?
C8B C9B H9B 121.9 . . ?
C8B C9B C10B 116.19(19) . . ?
C10B C9B H9B 121.9 . . ?
F10B C10B C9B 118.2(2) . . ?
F10B C10B C11B 118.0(2) . . ?
C9B C10B C11B 123.8(2) . . ?
C10B C11B H11B 121.8 . . ?
C12B C11B C10B 116.3(2) . . ?
C12B C11B H11B 121.8 . . ?
F12B C12B C7B 117.71(19) . . ?
F12B C12B C11B 118.5(2) . . ?
C11B C12B C7B 123.72(19) . . ?
C24B C19B Sb1B 119.85(13) . . ?
C20B C19B Sb1B 124.50(13) . . ?
C20B C19B C24B 115.08(16) . . ?
F24B C24B C19B 117.78(16) . . ?
F24B C24B C23B 117.84(17) . . ?
C23B C24B C19B 124.36(18) . . ?
C24B C23B H23B 121.9 . . ?
C22B C23B C24B 116.27(18) . . ?
C22B C23B H23B 121.9 . . ?
F22B C22B C23B 118.35(18) . . ?
F22B C22B C21B 117.79(18) . . ?
C23B C22B C21B 123.86(17) . . ?
C22B C21B H21B 121.9 . . ?
C22B C21B C20B 116.10(18) . . ?
C20B C21B H21B 121.9 . . ?
F20B C20B C19B 118.75(16) . . ?
F20B C20B C21B 116.97(17) . . ?
C21B C20B C19B 124.28(17) . . ?
C18B C13B Sb1B 121.90(13) . . ?
C18B C13B C14B 116.39(17) . . ?
C14B C13B Sb1B 121.19(13) . . ?
F18B C18B C13B 118.10(17) . . ?
F18B C18B C17B 118.70(18) . . ?
C17B C18B C13B 123.19(18) . . ?
C18B C17B H17B 121.7 . . ?
C16B C17B C18B 116.52(19) . . ?
C16B C17B H17B 121.7 . . ?
F16B C16B C17B 117.7(2) . . ?
F16B C16B C15B 118.3(2) . . ?
C15B C16B C17B 123.98(19) . . ?
C16B C15B H15B 121.9 . . ?
C16B C15B C14B 116.26(18) . . ?
C14B C15B H15B 121.9 . . ?
F14B C14B C13B 117.30(16) . . ?
F14B C14B C15B 119.09(16) . . ?
C15B C14B C13B 123.60(18) . . ?
Cl1S C6S Cl2S 118.0(4) . . ?
Cl1S C6S H6SA 107.8 . . ?
Cl1S C6S H6SB 107.8 . . ?
Cl2S C6S H6SA 107.8 . . ?
Cl2S C6S H6SB 107.8 . . ?
H6SA C6S H6SB 107.1 . . ?
Cl3S C5S Cl4S 104.0(10) . . ?
Cl3S C5S H5SA 110.9 . . ?
Cl3S C5S H5SB 110.9 . . ?
Cl4S C5S H5SA 110.9 . . ?
Cl4S C5S H5SB 110.9 . . ?
H5SA C5S H5SB 109.0 . . ?
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
Sb1A O2A 2.0402(14) . ?
Sb1A O1A 2.0141(13) . ?
Sb1A C19A 2.1295(18) . ?
Sb1A C7A 2.1254(19) . ?
Sb1A C13A 2.0957(19) . ?
Cl4A C5A 1.7188(19) . ?
Cl3A C4A 1.7213(19) . ?
Cl2A C3A 1.7203(19) . ?
Cl1A C2A 1.724(2) . ?
F20A C20A 1.351(2) . ?
F22A C22A 1.347(2) . ?
F24A C24A 1.355(2) . ?
F12A C12A 1.347(2) . ?
F10A C10A 1.347(2) . ?
F8A C8A 1.352(2) . ?
F14A C14A 1.346(2) . ?
F18A C18A 1.349(2) . ?
F16A C16A 1.345(2) . ?
O2A C6A 1.335(2) . ?
O1A C1A 1.348(2) . ?
C6A C5A 1.382(2) . ?
C6A C1A 1.404(3) . ?
C5A C4A 1.400(3) . ?
C4A C3A 1.393(3) . ?
C3A C2A 1.400(3) . ?
C2A C1A 1.386(2) . ?
C19A C20A 1.386(3) . ?
C19A C24A 1.386(3) . ?
C20A C21A 1.379(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.377(3) . ?
C22A C23A 1.382(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.372(3) . ?
C7A C12A 1.387(3) . ?
C7A C8A 1.384(3) . ?
C12A C11A 1.377(3) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.378(3) . ?
C10A C9A 1.373(3) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.376(3) . ?
C13A C14A 1.386(3) . ?
C13A C18A 1.389(3) . ?
C14A C15A 1.378(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.377(3) . ?
C16A C17A 1.386(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.379(3) . ?
Sb1B O1B 1.9955(12) . ?
Sb1B O2B 2.0671(12) . ?
Sb1B C7B 2.1108(19) . ?
Sb1B C19B 2.1326(17) . ?
Sb1B C13B 2.0956(18) . ?
Cl1B C2B 1.7202(18) . ?
Cl2B C3B 1.7197(17) . ?
Cl3B C4B 1.7227(17) . ?
Cl4B C5B 1.7195(18) . ?
F8B C8B 1.347(2) . ?
F10B C10B 1.347(3) . ?
F12B C12B 1.349(2) . ?
F24B C24B 1.347(2) . ?
F22B C22B 1.353(2) . ?
F20B C20B 1.349(2) . ?
F18B C18B 1.350(2) . ?
F14B C14B 1.343(2) . ?
F16B C16B 1.348(2) . ?
O1B C1B 1.356(2) . ?
O2B C6B 1.339(2) . ?
C1B C2B 1.387(2) . ?
C1B C6B 1.401(2) . ?
C2B C3B 1.407(2) . ?
C3B C4B 1.393(3) . ?
C4B C5B 1.396(2) . ?
C5B C6B 1.386(2) . ?
C7B C8B 1.387(3) . ?
C7B C12B 1.383(3) . ?
C8B C9B 1.374(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(3) . ?
C10B C11B 1.384(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.375(3) . ?
C19B C24B 1.387(3) . ?
C19B C20B 1.386(3) . ?
C24B C23B 1.379(3) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.374(3) . ?
C22B C21B 1.381(3) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.381(3) . ?
C13B C18B 1.385(3) . ?
C13B C14B 1.386(2) . ?
C18B C17B 1.382(3) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.378(3) . ?
C16B C15B 1.378(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.379(3) . ?
Cl1S C6S 1.689(7) . ?
Cl2S C6S 1.793(7) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
Cl3S C5S 1.763(10) . ?
Cl4S C5S 1.801(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
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
Sb1A O2A C6A C5A 177.74(15) . . . . ?
Sb1A O2A C6A C1A 0.0(2) . . . . ?
Sb1A O1A C1A C6A -1.5(2) . . . . ?
Sb1A O1A C1A C2A -179.17(15) . . . . ?
Sb1A C19A C20A F20A 3.1(3) . . . . ?
Sb1A C19A C20A C21A -178.05(15) . . . . ?
Sb1A C19A C24A F24A -2.9(2) . . . . ?
Sb1A C19A C24A C23A 178.22(17) . . . . ?
Sb1A C7A C12A F12A 5.1(3) . . . . ?
Sb1A C7A C12A C11A -176.26(16) . . . . ?
Sb1A C7A C8A F8A -3.7(3) . . . . ?
Sb1A C7A C8A C9A 175.79(18) . . . . ?
Sb1A C13A C14A F14A 5.4(2) . . . . ?
Sb1A C13A C14A C15A -173.93(15) . . . . ?
Sb1A C13A C18A F18A -3.7(2) . . . . ?
Sb1A C13A C18A C17A 174.99(15) . . . . ?
Cl4A C5A C4A Cl3A 3.6(2) . . . . ?
Cl4A C5A C4A C3A -175.59(16) . . . . ?
Cl3A C4A C3A Cl2A 3.2(3) . . . . ?
Cl3A C4A C3A C2A -177.76(16) . . . . ?
Cl2A C3A C2A Cl1A -6.1(2) . . . . ?
Cl2A C3A C2A C1A 174.25(15) . . . . ?
Cl1A C2A C1A O1A 1.6(3) . . . . ?
Cl1A C2A C1A C6A -176.00(15) . . . . ?
F20A C20A C21A C22A 177.69(18) . . . . ?
F22A C22A C23A C24A -179.7(2) . . . . ?
F12A C12A C11A C10A 178.24(19) . . . . ?
F10A C10A C9A C8A 179.2(2) . . . . ?
F14A C14A C15A C16A 179.83(18) . . . . ?
F16A C16A C17A C18A -178.92(18) . . . . ?
O2A C6A C5A Cl4A -3.2(3) . . . . ?
O2A C6A C5A C4A 178.02(18) . . . . ?
O2A C6A C1A O1A 1.0(3) . . . . ?
O2A C6A C1A C2A 178.77(18) . . . . ?
C6A C5A C4A Cl3A -177.68(15) . . . . ?
C6A C5A C4A C3A 3.1(3) . . . . ?
C5A C6A C1A O1A -176.83(17) . . . . ?
C5A C6A C1A C2A 0.9(3) . . . . ?
C5A C4A C3A Cl2A -177.60(16) . . . . ?
C5A C4A C3A C2A 1.4(3) . . . . ?
C4A C3A C2A Cl1A 174.82(16) . . . . ?
C4A C3A C2A C1A -4.8(3) . . . . ?
C3A C2A C1A O1A -178.77(18) . . . . ?
C3A C2A C1A C6A 3.6(3) . . . . ?
C1A C6A C5A Cl4A 174.44(15) . . . . ?
C1A C6A C5A C4A -4.3(3) . . . . ?
C19A C20A C21A C22A -1.2(3) . . . . ?
C20A C19A C24A F24A 176.66(17) . . . . ?
C20A C19A C24A C23A -2.2(3) . . . . ?
C20A C21A C22A F22A 179.92(19) . . . . ?
C20A C21A C22A C23A -0.5(3) . . . . ?
C21A C22A C23A C24A 0.7(3) . . . . ?
C22A C23A C24A F24A -178.09(19) . . . . ?
C22A C23A C24A C19A 0.7(3) . . . . ?
C24A C19A C20A F20A -176.45(17) . . . . ?
C24A C19A C20A C21A 2.4(3) . . . . ?
C7A C12A C11A C10A -0.4(3) . . . . ?
C12A C7A C8A F8A 178.71(18) . . . . ?
C12A C7A C8A C9A -1.8(3) . . . . ?
C12A C11A C10A F10A -179.59(19) . . . . ?
C12A C11A C10A C9A -0.2(3) . . . . ?
C11A C10A C9A C8A -0.2(4) . . . . ?
C10A C9A C8A F8A -179.3(2) . . . . ?
C10A C9A C8A C7A 1.3(3) . . . . ?
C8A C7A C12A F12A -177.27(18) . . . . ?
C8A C7A C12A C11A 1.3(3) . . . . ?
C13A C14A C15A C16A -0.8(3) . . . . ?
C14A C13A C18A F18A -178.30(16) . . . . ?
C14A C13A C18A C17A 0.4(3) . . . . ?
C14A C15A C16A F16A 179.91(18) . . . . ?
C14A C15A C16A C17A -0.1(3) . . . . ?
C15A C16A C17A C18A 1.1(3) . . . . ?
C16A C17A C18A F18A 177.48(18) . . . . ?
C16A C17A C18A C13A -1.2(3) . . . . ?
C18A C13A C14A F14A 180.00(16) . . . . ?
C18A C13A C14A C15A 0.7(3) . . . . ?
Sb1B O1B C1B C2B 179.74(14) . . . . ?
Sb1B O1B C1B C6B 0.7(2) . . . . ?
Sb1B O2B C6B C1B 0.3(2) . . . . ?
Sb1B O2B C6B C5B 179.87(14) . . . . ?
Sb1B C7B C8B F8B -0.4(2) . . . . ?
Sb1B C7B C8B C9B 179.44(15) . . . . ?
Sb1B C7B C12B F12B 1.7(3) . . . . ?
Sb1B C7B C12B C11B -179.87(18) . . . . ?
Sb1B C19B C24B F24B 3.8(2) . . . . ?
Sb1B C19B C24B C23B -174.42(16) . . . . ?
Sb1B C19B C20B F20B -7.7(3) . . . . ?
Sb1B C19B C20B C21B 172.90(17) . . . . ?
Sb1B C13B C18B F18B -8.7(2) . . . . ?
Sb1B C13B C18B C17B 170.45(15) . . . . ?
Sb1B C13B C14B F14B 10.9(2) . . . . ?
Sb1B C13B C14B C15B -169.52(14) . . . . ?
Cl1B C2B C3B Cl2B 0.5(2) . . . . ?
Cl1B C2B C3B C4B -179.19(14) . . . . ?
Cl2B C3B C4B Cl3B -0.2(2) . . . . ?
Cl2B C3B C4B C5B -179.94(14) . . . . ?
Cl3B C4B C5B Cl4B 1.1(2) . . . . ?
Cl3B C4B C5B C6B -178.81(14) . . . . ?
Cl4B C5B C6B O2B -0.6(3) . . . . ?
Cl4B C5B C6B C1B 179.01(14) . . . . ?
F8B C8B C9B C10B -178.65(19) . . . . ?
F10B C10B C11B C12B -179.9(2) . . . . ?
F24B C24B C23B C22B -176.00(19) . . . . ?
F22B C22B C21B C20B 179.43(19) . . . . ?
F18B C18B C17B C16B 178.59(17) . . . . ?
F16B C16B C15B C14B 178.67(17) . . . . ?
O1B C1B C2B Cl1B 0.0(2) . . . . ?
O1B C1B C2B C3B -179.03(16) . . . . ?
O1B C1B C6B O2B -0.7(2) . . . . ?
O1B C1B C6B C5B 179.75(16) . . . . ?
C1B C2B C3B Cl2B 179.50(14) . . . . ?
C1B C2B C3B C4B -0.2(3) . . . . ?
C2B C1B C6B O2B -179.74(16) . . . . ?
C2B C1B C6B C5B 0.7(3) . . . . ?
C2B C3B C4B Cl3B 179.49(13) . . . . ?
C2B C3B C4B C5B -0.2(3) . . . . ?
C3B C4B C5B Cl4B -179.23(14) . . . . ?
C3B C4B C5B C6B 0.9(3) . . . . ?
C4B C5B C6B O2B 179.32(17) . . . . ?
C4B C5B C6B C1B -1.1(3) . . . . ?
C6B C1B C2B Cl1B 178.98(14) . . . . ?
C6B C1B C2B C3B 0.0(3) . . . . ?
C7B C8B C9B C10B 1.5(3) . . . . ?
C8B C7B C12B F12B -176.96(18) . . . . ?
C8B C7B C12B C11B 1.4(3) . . . . ?
C8B C9B C10B F10B 179.5(2) . . . . ?
C8B C9B C10B C11B -0.6(4) . . . . ?
C9B C10B C11B C12B 0.3(4) . . . . ?
C10B C11B C12B F12B 177.7(2) . . . . ?
C10B C11B C12B C7B -0.7(4) . . . . ?
C12B C7B C8B F8B 178.27(16) . . . . ?
C12B C7B C8B C9B -1.9(3) . . . . ?
C19B C24B C23B C22B 2.2(3) . . . . ?
C24B C19B C20B F20B -178.99(18) . . . . ?
C24B C19B C20B C21B 1.6(3) . . . . ?
C24B C23B C22B F22B 179.61(19) . . . . ?
C24B C23B C22B C21B -0.5(3) . . . . ?
C23B C22B C21B C20B -0.4(3) . . . . ?
C22B C21B C20B F20B -179.58(19) . . . . ?
C22B C21B C20B C19B -0.2(3) . . . . ?
C20B C19B C24B F24B 175.53(18) . . . . ?
C20B C19B C24B C23B -2.7(3) . . . . ?
C13B C18B C17B C16B -0.5(3) . . . . ?
C18B C13B C14B F14B -177.23(15) . . . . ?
C18B C13B C14B C15B 2.4(3) . . . . ?
C18B C17B C16B F16B -177.78(18) . . . . ?
C18B C17B C16B C15B 1.7(3) . . . . ?
C17B C16B C15B C14B -0.9(3) . . . . ?
C16B C15B C14B F14B 178.29(17) . . . . ?
C16B C15B C14B C13B -1.3(3) . . . . ?
C14B C13B C18B F18B 179.46(15) . . . . ?
C14B C13B C18B C17B -1.4(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
0.9990 -0.9993 -0.0010 0.0031 -0.0004 -0.0717
-0.9990 0.9993 0.0010 -0.0031 0.0004 0.0717
0.0003 -0.0005 0.9994 -0.0049 -0.0416 0.0011
-0.0003 0.0005 -0.9994 0.0049 0.0416 -0.0011
0.0005 0.9993 0.0003 0.0405 -0.0178 0.0275
-0.0005 -0.9993 -0.0003 -0.0405 0.0178 -0.0275
