#------------------------------------------------------------------------------
#$Date: 2020-06-26 04:24:15 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558417.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_1558417
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             2019-11-11
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.5536(12)
_cell_angle_beta                 93.9179(11)
_cell_angle_gamma                102.0249(12)
_cell_formula_units_Z            4
_cell_length_a                   7.11145(10)
_cell_length_b                   14.5572(2)
_cell_length_c                   16.9641(2)
_cell_measurement_reflns_used    25590
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      32.8420
_cell_measurement_theta_min      1.7650
_cell_volume                     1689.55(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_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 n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  27.00   0.50    3.50    --   18.57 -57.00-150.00  154
  2  ω    -13.00  91.00   0.50    3.50    --   18.57  77.00 120.00  208
  3  ω      0.00  88.00   0.50    3.50    --   18.57  57.00   0.00  176
  4  ω    -55.00  50.00   0.50    3.50    --   18.57 -77.00  30.00  210
  5  ω    -18.00  58.00   0.50    3.50    --   18.57 -99.00 150.00  152
  6  ω     35.00 105.00   0.50    3.50    --   18.57 178.00  30.00  140
  7  ω      2.00  56.00   0.50    3.50    --   18.57  57.00-120.00  108
  8  ω    -76.00 -51.00   0.50    3.50    --  -18.73 128.00-152.74   50
  9  ω    -76.00  -2.00   0.50    3.50    --  -18.73 -38.00-150.00  148
 10  ω    -78.00 -46.00   0.50    3.50    --  -18.73 131.00 125.09   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0903701000
_diffrn_orient_matrix_UB_12      0.0133282000
_diffrn_orient_matrix_UB_13      0.0006932000
_diffrn_orient_matrix_UB_21      -0.0475049000
_diffrn_orient_matrix_UB_22      -0.0484291000
_diffrn_orient_matrix_UB_23      -0.0024125000
_diffrn_orient_matrix_UB_31      0.0093210000
_diffrn_orient_matrix_UB_32      0.0054827000
_diffrn_orient_matrix_UB_33      0.0424326000
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38775
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.938
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (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    2.025
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.664
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+0.6497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10439
_reflns_number_total             11671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02551h2.cif
_cod_data_source_block           catalyst_1
_cod_database_code               1558417
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.708
_shelx_estimated_absorpt_t_min   0.393
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C15(H15), C9(H9), C19(H19), C43(H43), C37(H37), C41(H41),
 C6(H6), C13(H13), C47(H47), C2(H2)
;
_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 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.845
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
Sb7 Sb 1.12739(2) 0.81449(2) 0.73234(2) 0.01942(2) Uani 1 1 d . . . . .
Sb35 Sb -0.41545(2) 0.38085(2) 0.77360(2) 0.02217(3) Uani 1 1 d . . . . .
F54 F 0.30249(14) 0.40989(7) 0.93036(6) 0.0352(2) Uani 1 1 d . . . . .
F21 F 0.47135(14) 0.54048(7) 0.65168(6) 0.0365(2) Uani 1 1 d . . . . .
F56 F 0.35471(13) 0.59763(7) 0.98194(6) 0.0356(2) Uani 1 1 d . . . . .
F24 F 0.59567(13) 0.88521(8) 0.51210(6) 0.0391(2) Uani 1 1 d . . . . .
F55 F 0.07431(15) 0.68987(7) 0.94841(6) 0.0386(2) Uani 1 1 d . . . . .
F50 F -0.10710(16) 0.36925(7) 0.43478(6) 0.0389(2) Uani 1 1 d . . . . .
F51 F -0.39546(15) -0.03436(7) 0.82657(7) 0.0392(2) Uani 1 1 d . . . . .
F53 F -0.44610(17) 0.00181(7) 0.67704(6) 0.0420(2) Uani 1 1 d . . . . .
F52 F -0.35784(19) 0.10717(8) 0.95348(6) 0.0490(3) Uani 1 1 d . . . . .
F26 F 1.06647(16) 1.18658(7) 0.78528(7) 0.0406(2) Uani 1 1 d . . . . .
F49 F -0.48710(16) 0.31679(9) 0.45024(6) 0.0463(3) Uani 1 1 d . . . . .
F28 F 1.14667(18) 1.20703(8) 0.94567(7) 0.0470(3) Uani 1 1 d . . . . .
F23 F 0.83736(16) 0.89604(8) 0.39782(6) 0.0418(2) Uani 1 1 d . . . . .
F22 F 0.28504(14) 0.60327(7) 0.77373(7) 0.0387(2) Uani 1 1 d . . . . .
F20 F 0.46183(15) 0.75687(8) 0.88318(6) 0.0407(2) Uani 1 1 d . . . . .
F27 F 1.21422(19) 1.05979(8) 1.01299(6) 0.0471(3) Uani 1 1 d . . . . .
F48 F 0.15004(15) 0.41833(10) 0.56543(7) 0.0529(3) Uani 1 1 d . . . . .
F25 F 1.20460(16) 0.87998(10) 0.42858(6) 0.0508(3) Uani 1 1 d . . . . .
C34 C -0.1245(2) 0.54784(10) 0.87534(8) 0.0232(3) Uani 1 1 d . . . . .
H34 H -0.223048 0.580504 0.863873 0.028 Uiso 1 1 calc R U . . .
C36 C -0.40117(19) 0.23883(10) 0.79023(8) 0.0223(2) Uani 1 1 d . . . . .
C8 C 1.02582(19) 0.84882(10) 0.62035(8) 0.0198(2) Uani 1 1 d . . . . .
C30 C -0.0056(2) 0.40325(10) 0.86462(8) 0.0241(3) Uani 1 1 d . . . . .
H30 H -0.021756 0.337103 0.845308 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0452(2) 0.59610(10) 0.92058(8) 0.0250(3) Uani 1 1 d . . . . .
C14 C 0.84233(19) 0.74211(9) 0.75294(8) 0.0205(2) Uani 1 1 d . . . . .
C40 C -0.4216(2) 0.07480(11) 0.73869(9) 0.0268(3) Uani 1 1 d . . . . .
C46 C -0.3621(2) 0.34415(11) 0.51681(9) 0.0286(3) Uani 1 1 d . . . . .
C15 C 0.7456(2) 0.77429(10) 0.81641(8) 0.0238(3) Uani 1 1 d . . . . .
H15 H 0.806667 0.828639 0.854722 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7775(2) 0.87569(11) 0.52996(9) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.83665(19) 0.85922(11) 0.60434(8) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.749898 0.854948 0.644490 0.028 Uiso 1 1 calc R U . . .
C42 C -0.2960(2) 0.37333(10) 0.66007(8) 0.0227(3) Uani 1 1 d . . . . .
C31 C 0.1613(2) 0.45364(11) 0.91087(8) 0.0247(3) Uani 1 1 d . . . . .
C19 C 0.7518(2) 0.66140(10) 0.69746(8) 0.0235(3) Uani 1 1 d . . . . .
H19 H 0.817915 0.637994 0.654719 0.028 Uiso 1 1 calc R U . . .
C1 C 1.12201(19) 0.94855(9) 0.80386(8) 0.0204(2) Uani 1 1 d . . . . .
C43 C -0.0989(2) 0.39808(12) 0.65160(9) 0.0295(3) Uani 1 1 d . . . . .
H43 H -0.006944 0.416409 0.697562 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5650(2) 0.61617(10) 0.70568(9) 0.0257(3) Uani 1 1 d . . . . .
C11 C 0.9001(2) 0.88175(11) 0.47052(8) 0.0273(3) Uani 1 1 d . . . . .
C38 C -0.3782(2) 0.12739(11) 0.87905(9) 0.0298(3) Uani 1 1 d . . . . .
C32 C 0.1893(2) 0.54990(11) 0.93857(8) 0.0247(3) Uani 1 1 d . . . . .
C37 C -0.3813(2) 0.21895(11) 0.86788(9) 0.0276(3) Uani 1 1 d . . . . .
H37 H -0.369963 0.268097 0.912708 0.033 Uiso 1 1 calc R U . . .
C39 C -0.3976(2) 0.05465(10) 0.81507(10) 0.0279(3) Uani 1 1 d . . . . .
C45 C -0.1691(2) 0.36954(11) 0.50793(9) 0.0278(3) Uani 1 1 d . . . . .
C41 C -0.4229(2) 0.16542(10) 0.72485(8) 0.0244(3) Uani 1 1 d . . . . .
H41 H -0.438209 0.177884 0.671663 0.029 Uiso 1 1 calc R U . . .
C29 C -0.1506(2) 0.45078(10) 0.84653(8) 0.0215(2) Uani 1 1 d . . . . .
C17 C 0.4678(2) 0.64787(11) 0.76799(9) 0.0273(3) Uani 1 1 d . . . . .
C16 C 0.5594(2) 0.72620(11) 0.82303(9) 0.0273(3) Uani 1 1 d . . . . .
C6 C 1.1680(2) 0.95982(11) 0.88663(8) 0.0265(3) Uani 1 1 d . . . . .
H6 H 1.195305 0.908420 0.910548 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1519(2) 0.85667(10) 0.56115(8) 0.0245(3) Uani 1 1 d . . . . .
H13 H 1.281479 0.850934 0.571743 0.029 Uiso 1 1 calc R U . . .
C47 C -0.4275(2) 0.34637(11) 0.59150(9) 0.0268(3) Uani 1 1 d . . . . .
H47 H -0.562188 0.329539 0.596298 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1382(2) 1.12284(11) 0.89965(10) 0.0304(3) Uani 1 1 d . . . . .
C12 C 1.0871(2) 0.87281(12) 0.48707(9) 0.0290(3) Uani 1 1 d . . . . .
C2 C 1.0864(2) 1.02514(10) 0.76954(8) 0.0232(3) Uani 1 1 d . . . . .
H2 H 1.055060 1.018039 0.713306 0.028 Uiso 1 1 calc R U . . .
C5 C 1.1731(2) 1.04671(12) 0.93312(9) 0.0305(3) Uani 1 1 d . . . . .
C44 C -0.0388(2) 0.39568(12) 0.57576(10) 0.0317(3) Uani 1 1 d . . . . .
C3 C 1.0971(2) 1.11126(10) 0.81778(9) 0.0269(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
0 1 0 0.1055
0 -1 0 0.1450
0 0 1 0.2415
0 0 -1 0.3681
1 -1 0 0.1049
-1 1 0 0.1099
-3 -18 8 0.1646
5 -15 -11 0.2291
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
C8 Sb7 C14 93.00(5) . . ?
C1 Sb7 C8 96.06(5) . . ?
C1 Sb7 C14 95.95(5) . . ?
C36 Sb35 C42 95.61(5) . . ?
C36 Sb35 C29 95.98(5) . . ?
C29 Sb35 C42 96.74(5) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C29 119.53(13) . . ?
C29 C34 H34 120.2 . . ?
C37 C36 Sb35 119.07(10) . . ?
C37 C36 C41 119.70(13) . . ?
C41 C36 Sb35 121.11(10) . . ?
C9 C8 Sb7 122.19(10) . . ?
C13 C8 Sb7 118.19(10) . . ?
C13 C8 C9 119.57(12) . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.11(13) . . ?
C29 C30 H30 120.4 . . ?
F55 C33 C34 120.59(13) . . ?
F55 C33 C32 118.23(13) . . ?
C34 C33 C32 121.18(13) . . ?
C15 C14 Sb7 122.96(10) . . ?
C15 C14 C19 119.89(13) . . ?
C19 C14 Sb7 117.11(10) . . ?
F53 C40 C39 117.53(14) . . ?
F53 C40 C41 120.58(14) . . ?
C41 C40 C39 121.89(14) . . ?
F49 C46 C45 118.02(14) . . ?
F49 C46 C47 120.58(14) . . ?
C45 C46 C47 121.39(13) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.22(13) . . ?
C16 C15 H15 120.4 . . ?
F24 C10 C9 120.99(13) . . ?
F24 C10 C11 117.49(12) . . ?
C9 C10 C11 121.52(13) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.32(13) . . ?
C10 C9 H9 120.3 . . ?
C43 C42 Sb35 124.19(10) . . ?
C47 C42 Sb35 116.70(10) . . ?
C47 C42 C43 119.02(13) . . ?
F54 C31 C30 120.66(13) . . ?
F54 C31 C32 117.84(13) . . ?
C32 C31 C30 121.50(13) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.04(13) . . ?
C18 C19 H19 120.5 . . ?
C6 C1 Sb7 118.22(10) . . ?
C2 C1 Sb7 121.86(10) . . ?
C2 C1 C6 119.79(13) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.37(13) . . ?
C44 C43 H43 120.3 . . ?
F21 C18 C19 120.52(14) . . ?
F21 C18 C17 118.03(13) . . ?
C17 C18 C19 121.44(13) . . ?
F23 C11 C10 120.29(14) . . ?
F23 C11 C12 120.85(14) . . ?
C12 C11 C10 118.86(13) . . ?
F52 C38 C37 120.19(14) . . ?
F52 C38 C39 118.45(14) . . ?
C39 C38 C37 121.36(14) . . ?
F56 C32 C33 120.76(13) . . ?
F56 C32 C31 120.28(13) . . ?
C31 C32 C33 118.96(13) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.44(14) . . ?
C38 C37 H37 120.3 . . ?
F51 C39 C40 120.47(14) . . ?
F51 C39 C38 120.91(14) . . ?
C38 C39 C40 118.62(14) . . ?
F50 C45 C46 120.91(13) . . ?
F50 C45 C44 120.46(14) . . ?
C46 C45 C44 118.62(14) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 C36 118.97(13) . . ?
C40 C41 H41 120.5 . . ?
C34 C29 Sb35 117.55(10) . . ?
C34 C29 C30 119.71(13) . . ?
C30 C29 Sb35 122.73(10) . . ?
F22 C17 C18 120.08(14) . . ?
F22 C17 C16 120.89(14) . . ?
C16 C17 C18 119.02(14) . . ?
F20 C16 C15 120.29(14) . . ?
F20 C16 C17 118.32(14) . . ?
C17 C16 C15 121.38(14) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.02(14) . . ?
C5 C6 H6 120.5 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.49(13) . . ?
C12 C13 H13 120.3 . . ?
C46 C47 C42 119.98(14) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
F28 C4 C5 120.66(15) . . ?
F28 C4 C3 120.55(15) . . ?
C5 C4 C3 118.78(14) . . ?
F25 C12 C11 117.84(14) . . ?
F25 C12 C13 120.93(14) . . ?
C11 C12 C13 121.23(13) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.42(13) . . ?
C3 C2 H2 120.3 . . ?
F27 C5 C6 120.67(15) . . ?
F27 C5 C4 117.78(14) . . ?
C4 C5 C6 121.55(14) . . ?
F48 C44 C43 120.91(14) . . ?
F48 C44 C45 117.49(14) . . ?
C45 C44 C43 121.60(14) . . ?
F26 C3 C4 118.46(13) . . ?
F26 C3 C2 120.13(14) . . ?
C2 C3 C4 121.41(14) . . ?
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
Sb7 C8 2.1508(13) . ?
Sb7 C14 2.1583(14) . ?
Sb7 C1 2.1483(13) . ?
Sb35 C36 2.1497(14) . ?
Sb35 C42 2.1546(14) . ?
Sb35 C29 2.1499(14) . ?
F54 C31 1.3444(16) . ?
F21 C18 1.3445(17) . ?
F56 C32 1.3407(16) . ?
F24 C10 1.3476(16) . ?
F55 C33 1.3440(17) . ?
F50 C45 1.3446(17) . ?
F51 C39 1.3417(17) . ?
F53 C40 1.3493(17) . ?
F52 C38 1.3437(17) . ?
F26 C3 1.3477(17) . ?
F49 C46 1.3436(16) . ?
F28 C4 1.3392(17) . ?
F23 C11 1.3428(16) . ?
F22 C17 1.3433(17) . ?
F20 C16 1.3465(17) . ?
F27 C5 1.3429(17) . ?
F48 C44 1.3446(19) . ?
F25 C12 1.3420(17) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(2) . ?
C34 C29 1.3938(19) . ?
C36 C37 1.394(2) . ?
C36 C41 1.3968(19) . ?
C8 C9 1.3978(18) . ?
C8 C13 1.3927(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(2) . ?
C30 C29 1.3979(19) . ?
C33 C32 1.379(2) . ?
C14 C15 1.3920(19) . ?
C14 C19 1.3977(19) . ?
C40 C39 1.378(2) . ?
C40 C41 1.375(2) . ?
C46 C45 1.370(2) . ?
C46 C47 1.377(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C10 C9 1.3733(19) . ?
C10 C11 1.378(2) . ?
C9 H9 0.9500 . ?
C42 C43 1.396(2) . ?
C42 C47 1.3944(19) . ?
C31 C32 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(2) . ?
C1 C6 1.3970(18) . ?
C1 C2 1.3917(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(2) . ?
C18 C17 1.377(2) . ?
C11 C12 1.377(2) . ?
C38 C37 1.378(2) . ?
C38 C39 1.377(2) . ?
C37 H37 0.9500 . ?
C45 C44 1.380(2) . ?
C41 H41 0.9500 . ?
C17 C16 1.374(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(2) . ?
C47 H47 0.9500 . ?
C4 C5 1.376(2) . ?
C4 C3 1.377(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(2) . ?
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
Sb7 C8 C9 C10 -176.22(11) . . . . ?
Sb7 C8 C13 C12 176.04(11) . . . . ?
Sb7 C14 C15 C16 176.91(10) . . . . ?
Sb7 C14 C19 C18 -176.24(10) . . . . ?
Sb7 C1 C6 C5 177.35(12) . . . . ?
Sb7 C1 C2 C3 -175.79(11) . . . . ?
Sb35 C36 C37 C38 177.95(12) . . . . ?
Sb35 C36 C41 C40 -176.99(10) . . . . ?
Sb35 C42 C43 C44 -176.36(12) . . . . ?
Sb35 C42 C47 C46 177.08(12) . . . . ?
F54 C31 C32 F56 1.5(2) . . . . ?
F54 C31 C32 C33 -178.89(13) . . . . ?
F21 C18 C17 F22 0.2(2) . . . . ?
F21 C18 C17 C16 -178.79(13) . . . . ?
F24 C10 C9 C8 179.38(13) . . . . ?
F24 C10 C11 F23 -0.4(2) . . . . ?
F24 C10 C11 C12 179.66(14) . . . . ?
F55 C33 C32 F56 -0.7(2) . . . . ?
F55 C33 C32 C31 179.64(13) . . . . ?
F50 C45 C44 F48 -1.5(2) . . . . ?
F50 C45 C44 C43 178.91(15) . . . . ?
F53 C40 C39 F51 1.2(2) . . . . ?
F53 C40 C39 C38 -178.06(14) . . . . ?
F53 C40 C41 C36 178.65(13) . . . . ?
F52 C38 C37 C36 179.55(14) . . . . ?
F52 C38 C39 F51 -0.3(2) . . . . ?
F52 C38 C39 C40 178.98(14) . . . . ?
F49 C46 C45 F50 1.6(2) . . . . ?
F49 C46 C45 C44 -178.53(15) . . . . ?
F49 C46 C47 C42 178.89(14) . . . . ?
F28 C4 C5 F27 0.4(2) . . . . ?
F28 C4 C5 C6 -179.00(15) . . . . ?
F28 C4 C3 F26 0.3(2) . . . . ?
F28 C4 C3 C2 -179.54(14) . . . . ?
F23 C11 C12 F25 0.8(2) . . . . ?
F23 C11 C12 C13 -178.99(15) . . . . ?
F22 C17 C16 F20 0.4(2) . . . . ?
F22 C17 C16 C15 -178.12(13) . . . . ?
C34 C33 C32 F56 179.32(13) . . . . ?
C34 C33 C32 C31 -0.3(2) . . . . ?
C8 C13 C12 F25 -179.48(14) . . . . ?
C8 C13 C12 C11 0.3(2) . . . . ?
C30 C31 C32 F56 -178.50(13) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C33 C34 C29 Sb35 -178.31(10) . . . . ?
C33 C34 C29 C30 0.8(2) . . . . ?
C14 C15 C16 F20 -178.95(13) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C14 C19 C18 F21 177.54(12) . . . . ?
C14 C19 C18 C17 -1.2(2) . . . . ?
C46 C45 C44 F48 178.63(15) . . . . ?
C46 C45 C44 C43 -1.0(3) . . . . ?
C15 C14 C19 C18 1.6(2) . . . . ?
C10 C11 C12 F25 -179.29(15) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C9 C8 C13 C12 -1.2(2) . . . . ?
C9 C10 C11 F23 178.69(14) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C42 C43 C44 F48 -179.45(15) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C31 C30 C29 Sb35 179.05(10) . . . . ?
C31 C30 C29 C34 0.0(2) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
C19 C18 C17 F22 178.98(13) . . . . ?
C19 C18 C17 C16 0.0(2) . . . . ?
C1 C6 C5 F27 179.13(14) . . . . ?
C1 C6 C5 C4 -1.5(2) . . . . ?
C1 C2 C3 F26 178.80(13) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
C43 C42 C47 C46 0.2(2) . . . . ?
C18 C17 C16 F20 179.38(13) . . . . ?
C18 C17 C16 C15 0.9(2) . . . . ?
C11 C10 C9 C8 0.3(2) . . . . ?
C37 C36 C41 C40 -0.8(2) . . . . ?
C37 C38 C39 F51 -179.64(14) . . . . ?
C37 C38 C39 C40 -0.4(2) . . . . ?
C39 C40 C41 C36 -0.7(2) . . . . ?
C39 C38 C37 C36 -1.1(2) . . . . ?
C45 C46 C47 C42 -1.1(2) . . . . ?
C41 C36 C37 C38 1.7(2) . . . . ?
C41 C40 C39 F51 -179.45(13) . . . . ?
C41 C40 C39 C38 1.3(2) . . . . ?
C29 C34 C33 F55 179.41(13) . . . . ?
C29 C34 C33 C32 -0.6(2) . . . . ?
C29 C30 C31 F54 179.05(13) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C13 C8 C9 C10 0.9(2) . . . . ?
C47 C46 C45 F50 -178.43(14) . . . . ?
C47 C46 C45 C44 1.5(2) . . . . ?
C47 C42 C43 C44 0.2(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C5 C4 C3 F26 -178.86(14) . . . . ?
C5 C4 C3 C2 1.3(2) . . . . ?
C3 C4 C5 F27 179.53(15) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
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
0.0003 0.9974 0.0000 0.0133 -0.0483 0.0055
-0.0003 -0.9974 -0.0000 -0.0133 0.0483 -0.0055
0.0000 -0.0003 0.9975 0.0007 -0.0024 0.0423
-0.0000 0.0003 -0.9975 -0.0007 0.0024 -0.0423
0.9975 -0.9984 0.0013 -0.1035 0.0010 0.0039
-0.9975 0.9984 -0.0013 0.1035 -0.0010 -0.0039
-2.8368 -17.7907 7.8754 0.0247 0.9773 0.2102
5.2050 -15.3754 -11.1422 -0.6830 0.5242 -0.5086
