#------------------------------------------------------------------------------
#$Date: 2020-06-26 04:24:15 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558420.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_1558420
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         'C24 Cl4 F15 O2 Sb, C H2 Cl2'
_chemical_formula_sum            'C25 H2 Cl6 F15 O2 Sb'
_chemical_formula_weight         953.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-20
_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                90
_cell_angle_beta                 103.4341(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.37807(18)
_cell_length_b                   18.8151(3)
_cell_length_c                   15.5321(2)
_cell_measurement_reflns_used    26443
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      33.0640
_cell_measurement_theta_min      2.2880
_cell_volume                     2949.88(8)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   5.00   0.50   62.00    --    0.03 -85.00 -40.00   94
  2  ω    -44.00   7.00   0.50   62.00    --    0.03 -77.00-120.00  102
  3  ω    -23.00   2.00   0.50   62.00    --    0.03 -99.00  90.00   50
  4  ω    -36.00   7.00   0.50   62.00    --    0.03 -77.00   0.00   86
  5  ω     -8.00  41.00   0.50   62.00    --    0.03  77.00 120.00   98
  6  ω     -8.00  34.00   0.50   62.00    --    0.03  77.00   0.00   84
  7  ω    -44.00   2.00   0.50   62.00    --    0.03 -57.00  60.00   92
  8  ω    -20.00   7.00   0.50   62.00    --    0.03  96.00-124.34   54
  9  ω     -9.00  18.00   0.50   62.00    --    0.03 -99.00  30.00   54
 10  ω     -9.00  21.00   0.50   62.00    --    0.03 -99.00 150.00   60
;
_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      -0.0234108000
_diffrn_orient_matrix_UB_12      0.0312862000
_diffrn_orient_matrix_UB_13      -0.0240244000
_diffrn_orient_matrix_UB_21      0.0662535000
_diffrn_orient_matrix_UB_22      0.0111109000
_diffrn_orient_matrix_UB_23      0.0032021000
_diffrn_orient_matrix_UB_31      0.0002106000
_diffrn_orient_matrix_UB_32      -0.0178338000
_diffrn_orient_matrix_UB_33      -0.0402267000
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.266
_diffrn_reflns_theta_min         2.165
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.480
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0499
_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)+(0.0818P)²+4.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8725
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02551h2.cif
_cod_data_source_block           catalyst_11
_cod_original_cell_volume        2949.87(9)
_cod_database_code               1558420
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H2 Cl6 F15 O2 Sb1'
_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 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 Cl5-C20 = Cl5-C19 = Cl6-C20 = Cl7-C19
 1.77 with sigma of 0.02
 Cl5-Cl6
 2.91 with sigma of 0.04
 Cl5-Cl7
 2.91 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C20)
4. Rigid body (RIGU) restrains
 Cl5, Cl7, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl7)=Sof(C19)=Sof(H19A)=Sof(H19B)=1-FVAR(1)
 Sof(Cl6)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
;
_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 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.546
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.22493(2) 0.33746(2) 0.26145(2) 0.02459(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38834(9) 0.34543(5) 0.58737(5) 0.03762(17) Uani 1 1 d . . . . .
Cl2 Cl 0.65263(9) 0.46968(6) 0.29921(6) 0.0442(2) Uani 1 1 d . . . . .
Cl3 Cl 0.79616(8) 0.48626(5) 0.50016(6) 0.04030(17) Uani 1 1 d . . . . .
Cl4 Cl 0.66380(8) 0.42440(5) 0.64531(5) 0.03862(17) Uani 1 1 d . . . . .
F8 F 0.2024(2) 0.43931(11) 0.09340(13) 0.0362(4) Uani 1 1 d . . . . .
F9 F 0.0775(2) 0.56377(12) 0.04754(17) 0.0485(5) Uani 1 1 d . . . . .
F10 F -0.0665(3) 0.62292(12) 0.1527(2) 0.0618(7) Uani 1 1 d . . . . .
F11 F -0.0877(2) 0.55754(13) 0.3047(2) 0.0550(6) Uani 1 1 d . . . . .
F12 F 0.0296(2) 0.42991(12) 0.34780(13) 0.0385(4) Uani 1 1 d . . . . .
F22 F -0.10790(19) 0.32851(11) 0.24232(15) 0.0373(4) Uani 1 1 d . . . . .
F23 F -0.25857(19) 0.22101(13) 0.27530(16) 0.0452(5) Uani 1 1 d . . . . .
F24 F -0.1488(2) 0.09445(12) 0.33338(16) 0.0452(5) Uani 1 1 d . . . . .
F25 F 0.1171(2) 0.07440(11) 0.35576(16) 0.0428(5) Uani 1 1 d . . . . .
F26 F 0.27091(18) 0.18316(11) 0.32471(14) 0.0355(4) Uani 1 1 d . . . . .
F38 F 0.4791(2) 0.24763(15) 0.23511(15) 0.0499(6) Uani 1 1 d . . . . .
F39 F 0.5330(3) 0.18100(17) 0.0930(2) 0.0651(8) Uani 1 1 d . . . . .
F40 F 0.05753(19) 0.31063(11) 0.06623(13) 0.0361(4) Uani 1 1 d . . . . .
F41 F 0.1113(3) 0.24451(12) -0.07691(13) 0.0485(6) Uani 1 1 d . . . . .
F42 F 0.3494(3) 0.18070(13) -0.06328(17) 0.0596(7) Uani 1 1 d . . . . .
O1 O 0.4006(2) 0.38874(13) 0.27195(14) 0.0325(4) Uani 1 1 d . . . . .
O2 O 0.2894(2) 0.33709(11) 0.39275(14) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.4642(3) 0.40010(16) 0.35642(18) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.5840(3) 0.43585(16) 0.38045(19) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.6463(3) 0.44356(16) 0.4705(2) 0.0291(5) Uani 1 1 d . . . . .
C4 C 0.5866(3) 0.41610(16) 0.53505(19) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.4642(3) 0.38040(15) 0.51040(18) 0.0276(5) Uani 1 1 d . . . . .
C6 C 0.4045(3) 0.37261(15) 0.42156(18) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.1166(3) 0.43083(15) 0.22095(19) 0.0270(5) Uani 1 1 d . . . . .
C8 C 0.1289(3) 0.46649(16) 0.1451(2) 0.0310(5) Uani 1 1 d . . . . .
C9 C 0.0669(3) 0.53114(17) 0.1217(2) 0.0364(6) Uani 1 1 d . . . . .
C10 C -0.0069(3) 0.56094(17) 0.1756(3) 0.0417(8) Uani 1 1 d . . . . .
C11 C -0.0187(3) 0.52712(17) 0.2520(3) 0.0379(7) Uani 1 1 d . . . . .
C12 C 0.0417(3) 0.46230(17) 0.2738(2) 0.0315(6) Uani 1 1 d . . . . .
C13 C 0.2687(3) 0.28245(15) 0.15245(18) 0.0273(5) Uani 1 1 d . . . . .
C14 C 0.1755(3) 0.27959(15) 0.07318(19) 0.0289(5) Uani 1 1 d . . . . .
C15 C 0.2015(4) 0.24587(16) -0.0004(2) 0.0361(7) Uani 1 1 d . . . . .
C16 C 0.3236(4) 0.21318(17) 0.0074(2) 0.0421(8) Uani 1 1 d . . . . .
C17 C 0.4164(4) 0.21335(19) 0.0862(3) 0.0426(8) Uani 1 1 d . . . . .
C18 C 0.3886(3) 0.24840(18) 0.1587(2) 0.0343(6) Uani 1 1 d . . . . .
C21 C 0.0875(3) 0.25917(15) 0.28502(18) 0.0264(5) Uani 1 1 d . . . . .
C22 C -0.0491(3) 0.26681(16) 0.27224(19) 0.0281(5) Uani 1 1 d . . . . .
C23 C -0.1284(3) 0.21199(18) 0.2882(2) 0.0316(6) Uani 1 1 d . . . . .
C24 C -0.0722(3) 0.14728(18) 0.3175(2) 0.0336(6) Uani 1 1 d . . . . .
C25 C 0.0626(3) 0.13693(17) 0.3291(2) 0.0318(5) Uani 1 1 d . . . . .
C26 C 0.1395(3) 0.19323(17) 0.31334(19) 0.0294(5) Uani 1 1 d . . . . .
Cl5 Cl 0.47816(16) 0.40354(10) 0.04630(12) 0.0849(5) Uani 1 1 d D . . . .
Cl6 Cl 0.7388(5) 0.4471(3) 0.0870(3) 0.0689(16) Uani 0.268(4) 1 d D . P A 1
Cl7 Cl 0.7074(2) 0.31844(12) 0.04338(11) 0.0743(7) Uani 0.732(4) 1 d D . P A 2
C19 C 0.6496(11) 0.3994(7) 0.0789(11) 0.108(5) Uani 0.732(4) 1 d D . P A 2
H19A H 0.677765 0.402890 0.144220 0.130 Uiso 0.732(4) 1 calc R U P A 2
H19B H 0.688603 0.439884 0.053187 0.130 Uiso 0.732(4) 1 calc R U P A 2
C20 C 0.6355(19) 0.3730(16) 0.100(3) 0.108(5) Uani 0.268(4) 1 d D . P A 1
H20A H 0.660073 0.329607 0.071980 0.130 Uiso 0.268(4) 1 calc R U P A 1
H20B H 0.640375 0.363217 0.163707 0.130 Uiso 0.268(4) 1 calc R U 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 0 1 0.1826
1 0 -1 0.1826
0 1 1 0.1214
0 -1 -1 0.1214
0 -2 1 0.0137
0 2 -1 0.0137
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
O1 Sb1 C7 91.98(10) . . ?
O1 Sb1 C13 86.63(10) . . ?
O1 Sb1 C21 158.84(10) . . ?
O2 Sb1 O1 80.68(8) . . ?
O2 Sb1 C7 109.77(10) . . ?
O2 Sb1 C13 137.01(10) . . ?
O2 Sb1 C21 84.33(9) . . ?
C7 Sb1 C13 111.58(11) . . ?
C7 Sb1 C21 107.17(11) . . ?
C13 Sb1 C21 94.34(11) . . ?
C1 O1 Sb1 112.47(17) . . ?
C6 O2 Sb1 113.45(17) . . ?
O1 C1 C2 123.2(3) . . ?
O1 C1 C6 116.5(2) . . ?
C2 C1 C6 120.3(3) . . ?
C1 C2 Cl2 118.9(2) . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 Cl2 121.4(2) . . ?
C2 C3 Cl3 119.7(2) . . ?
C4 C3 Cl3 120.4(2) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 Cl4 120.0(2) . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 Cl4 119.7(2) . . ?
C4 C5 Cl1 121.8(2) . . ?
C6 C5 Cl1 119.0(2) . . ?
C6 C5 C4 119.2(3) . . ?
O2 C6 C1 116.7(2) . . ?
O2 C6 C5 122.7(2) . . ?
C5 C6 C1 120.6(3) . . ?
C8 C7 Sb1 120.7(2) . . ?
C8 C7 C12 118.1(3) . . ?
C12 C7 Sb1 120.9(2) . . ?
F8 C8 C7 120.3(3) . . ?
F8 C8 C9 118.4(3) . . ?
C9 C8 C7 121.2(3) . . ?
F9 C9 C8 120.3(3) . . ?
F9 C9 C10 120.5(3) . . ?
C10 C9 C8 119.2(3) . . ?
F10 C10 C9 118.9(4) . . ?
F10 C10 C11 120.5(4) . . ?
C11 C10 C9 120.6(3) . . ?
F11 C11 C10 119.9(3) . . ?
F11 C11 C12 120.5(3) . . ?
C10 C11 C12 119.7(3) . . ?
F12 C12 C7 119.6(3) . . ?
F12 C12 C11 119.2(3) . . ?
C11 C12 C7 121.2(3) . . ?
C14 C13 Sb1 119.7(2) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 Sb1 121.7(2) . . ?
F40 C14 C13 119.6(3) . . ?
F40 C14 C15 118.8(3) . . ?
C13 C14 C15 121.6(3) . . ?
F41 C15 C14 120.9(3) . . ?
F41 C15 C16 120.5(3) . . ?
C14 C15 C16 118.6(3) . . ?
F42 C16 C15 119.0(4) . . ?
F42 C16 C17 120.1(4) . . ?
C17 C16 C15 121.0(3) . . ?
F39 C17 C16 120.3(3) . . ?
F39 C17 C18 120.4(4) . . ?
C16 C17 C18 119.3(3) . . ?
F38 C18 C13 120.3(3) . . ?
F38 C18 C17 118.7(3) . . ?
C13 C18 C17 121.0(3) . . ?
C22 C21 Sb1 127.0(2) . . ?
C26 C21 Sb1 116.5(2) . . ?
C26 C21 C22 116.5(3) . . ?
F22 C22 C21 120.3(3) . . ?
F22 C22 C23 117.8(3) . . ?
C23 C22 C21 121.9(3) . . ?
F23 C23 C22 120.4(3) . . ?
F23 C23 C24 119.9(3) . . ?
C22 C23 C24 119.7(3) . . ?
F24 C24 C23 119.7(3) . . ?
F24 C24 C25 120.0(3) . . ?
C23 C24 C25 120.3(3) . . ?
F25 C25 C24 120.6(3) . . ?
F25 C25 C26 120.8(3) . . ?
C26 C25 C24 118.5(3) . . ?
F26 C26 C21 118.4(3) . . ?
F26 C26 C25 118.5(3) . . ?
C25 C26 C21 123.1(3) . . ?
Cl5 C19 Cl7 110.3(8) . . ?
Cl5 C19 H19A 109.6 . . ?
Cl5 C19 H19B 109.6 . . ?
Cl7 C19 H19A 109.6 . . ?
Cl7 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
Cl5 C20 Cl6 101.8(11) . . ?
Cl5 C20 H20A 111.4 . . ?
Cl5 C20 H20B 111.4 . . ?
Cl6 C20 H20A 111.4 . . ?
Cl6 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
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
Sb1 O1 2.035(2) . ?
Sb1 O2 1.993(2) . ?
Sb1 C7 2.102(3) . ?
Sb1 C13 2.122(3) . ?
Sb1 C21 2.140(3) . ?
Cl1 C5 1.709(3) . ?
Cl2 C2 1.710(3) . ?
Cl3 C3 1.716(3) . ?
Cl4 C4 1.721(3) . ?
F8 C8 1.331(4) . ?
F9 C9 1.332(4) . ?
F10 C10 1.330(4) . ?
F11 C11 1.335(4) . ?
F12 C12 1.332(4) . ?
F22 C22 1.343(4) . ?
F23 C23 1.330(3) . ?
F24 C24 1.331(4) . ?
F25 C25 1.329(4) . ?
F26 C26 1.348(3) . ?
F38 C18 1.331(4) . ?
F39 C17 1.337(4) . ?
F40 C14 1.338(4) . ?
F41 C15 1.331(4) . ?
F42 C16 1.337(4) . ?
O1 C1 1.342(3) . ?
O2 C6 1.351(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.383(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.388(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.377(6) . ?
C11 C12 1.377(5) . ?
C13 C14 1.379(4) . ?
C13 C18 1.382(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.388(6) . ?
C16 C17 1.371(6) . ?
C17 C18 1.392(5) . ?
C21 C22 1.392(4) . ?
C21 C26 1.383(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.383(4) . ?
C25 C26 1.381(4) . ?
Cl5 C19 1.734(10) . ?
Cl5 C20 1.750(19) . ?
Cl6 C20 1.799(19) . ?
Cl7 C19 1.772(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 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
Sb1 O1 C1 C2 -178.1(2) . . . . ?
Sb1 O1 C1 C6 2.9(3) . . . . ?
Sb1 O2 C6 C1 -3.7(3) . . . . ?
Sb1 O2 C6 C5 178.2(2) . . . . ?
Sb1 C7 C8 F8 4.7(4) . . . . ?
Sb1 C7 C8 C9 -174.5(2) . . . . ?
Sb1 C7 C12 F12 -5.5(4) . . . . ?
Sb1 C7 C12 C11 173.4(2) . . . . ?
Sb1 C13 C14 F40 -1.0(4) . . . . ?
Sb1 C13 C14 C15 178.2(2) . . . . ?
Sb1 C13 C18 F38 1.9(4) . . . . ?
Sb1 C13 C18 C17 -179.1(3) . . . . ?
Sb1 C21 C22 F22 -0.2(4) . . . . ?
Sb1 C21 C22 C23 178.8(2) . . . . ?
Sb1 C21 C26 F26 0.6(3) . . . . ?
Sb1 C21 C26 C25 -178.3(2) . . . . ?
Cl1 C5 C6 O2 -1.4(4) . . . . ?
Cl1 C5 C6 C1 -179.5(2) . . . . ?
Cl2 C2 C3 Cl3 -1.3(4) . . . . ?
Cl2 C2 C3 C4 179.2(2) . . . . ?
Cl3 C3 C4 Cl4 -0.4(4) . . . . ?
Cl3 C3 C4 C5 -179.3(2) . . . . ?
Cl4 C4 C5 Cl1 0.6(4) . . . . ?
Cl4 C4 C5 C6 -178.5(2) . . . . ?
F8 C8 C9 F9 2.2(5) . . . . ?
F8 C8 C9 C10 -178.3(3) . . . . ?
F9 C9 C10 F10 -0.4(5) . . . . ?
F9 C9 C10 C11 179.6(3) . . . . ?
F10 C10 C11 F11 -1.7(5) . . . . ?
F10 C10 C11 C12 178.8(3) . . . . ?
F11 C11 C12 F12 0.6(4) . . . . ?
F11 C11 C12 C7 -178.3(3) . . . . ?
F22 C22 C23 F23 -1.0(4) . . . . ?
F22 C22 C23 C24 178.9(3) . . . . ?
F23 C23 C24 F24 -0.5(5) . . . . ?
F23 C23 C24 C25 178.5(3) . . . . ?
F24 C24 C25 F25 0.2(5) . . . . ?
F24 C24 C25 C26 -179.0(3) . . . . ?
F25 C25 C26 F26 0.7(4) . . . . ?
F25 C25 C26 C21 179.6(3) . . . . ?
F39 C17 C18 F38 -1.5(5) . . . . ?
F39 C17 C18 C13 179.6(3) . . . . ?
F40 C14 C15 F41 0.3(4) . . . . ?
F40 C14 C15 C16 -179.4(3) . . . . ?
F41 C15 C16 F42 0.4(5) . . . . ?
F41 C15 C16 C17 -179.0(3) . . . . ?
F42 C16 C17 F39 -0.1(5) . . . . ?
F42 C16 C17 C18 179.0(3) . . . . ?
O1 C1 C2 Cl2 2.0(4) . . . . ?
O1 C1 C2 C3 -178.0(3) . . . . ?
O1 C1 C6 O2 0.4(4) . . . . ?
O1 C1 C6 C5 178.6(3) . . . . ?
C1 C2 C3 Cl3 178.7(2) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C1 C6 O2 -178.5(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C3 C4 Cl4 179.1(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 Cl1 179.5(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 O2 177.8(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C6 C1 C2 Cl2 -179.1(2) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C7 C8 C9 F9 -178.5(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C7 C12 F12 -179.1(3) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 F10 -179.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 F11 178.3(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 F12 -179.9(3) . . . . ?
C10 C11 C12 C7 1.2(5) . . . . ?
C12 C7 C8 F8 178.3(3) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C13 C14 C15 F41 -178.9(3) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C13 C18 F38 -177.4(3) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C14 C15 C16 F42 -179.9(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 F39 179.3(3) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C17 C18 F38 179.4(3) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C18 C13 C14 F40 178.3(3) . . . . ?
C18 C13 C14 C15 -2.4(4) . . . . ?
C21 C22 C23 F23 -180.0(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C21 C26 F26 178.6(2) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C22 C23 C24 F24 179.6(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 F25 -178.8(3) . . . . ?
C23 C24 C25 C26 2.0(5) . . . . ?
C24 C25 C26 F26 179.9(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C26 C21 C22 F22 -178.1(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
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
-1.0023 0.0127 0.9805 0.0003 -0.0631 -0.0399
1.0023 -0.0127 -0.9805 -0.0003 0.0631 0.0399
-0.0054 1.0083 0.9944 0.0078 0.0140 -0.0580
0.0054 -1.0083 -0.9944 -0.0078 -0.0140 0.0580
-0.0139 -1.9898 1.0200 -0.0864 -0.0198 -0.0055
0.0139 1.9898 -1.0200 0.0864 0.0198 0.0055
