#------------------------------------------------------------------------------
#$Date: 2022-08-04 01:50:40 +0300 (Thu, 04 Aug 2022) $
#$Revision: 277059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710906.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_7710906
loop_
_publ_author_name
'Chishiro, Akane'
'Akioka, Ippei'
'Sumida, Akifumi'
'Oka, Kouki'
'Tonai, Norimitsu'
'Yumura, Takashi'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Tetrachlorocatecholates of triarylarsines as a novel class of Lewis acids
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02145E
_journal_year                    2022
_chemical_formula_moiety         'C24 H13 Cl4 O2 Sb'
_chemical_formula_sum            'C24 H13 Cl4 O2 Sb'
_chemical_formula_weight         596.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.869(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.6414(7)
_cell_length_b                   16.1963(6)
_cell_length_c                   25.8430(10)
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.9840
_cell_measurement_theta_min      2.9120
_cell_volume                     8993.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 111.00   0.20   10.00    --   30.00  54.00 -60.00  920
  2  ω      4.00  34.00   0.20   10.00    --   30.00  54.00-150.00  150
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162063000
_diffrn_orient_matrix_UB_12      -0.0380843000
_diffrn_orient_matrix_UB_13      -0.0001692000
_diffrn_orient_matrix_UB_21      0.0272714000
_diffrn_orient_matrix_UB_22      -0.0211773000
_diffrn_orient_matrix_UB_23      -0.0052245000
_diffrn_orient_matrix_UB_31      0.0091176000
_diffrn_orient_matrix_UB_32      -0.0043462000
_diffrn_orient_matrix_UB_33      0.0271498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
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    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0302
_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)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6988
_reflns_number_total             9183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02145e2.cif
_cod_data_source_block           12
_cod_database_code               7710906
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.860
_shelx_estimated_absorpt_t_min   0.703
_reflns_odcompleteness_completeness 99.86
_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:
 C33(H33), C36(H36), C42(H42), C5(H5), C34(H34), C41(H41), C35(H35), C29(H29),
 C2(H2), C9(H9), C12(H12), C26(H26), C3(H3), C40(H40), C38(H38), C28(H28),
 C14(H14), C11(H11), C10(H10), C18(H18), C27(H27), C39(H39), C16(H16), C15(H15),
  C17(H17), C4(H4)
;
_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 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.42786(2) 0.58716(2) 0.35066(2) 0.03873(7) Uani 1 1 d . . . . .
Sb2 Sb 0.11549(2) 0.57678(2) 0.45275(2) 0.04025(7) Uani 1 1 d . . . . .
Cl4 Cl 0.20030(4) 0.54907(5) 0.30336(4) 0.0673(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13242(4) 0.71526(6) 0.26893(4) 0.0685(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35488(5) 0.87181(5) 0.29569(4) 0.0675(3) Uani 1 1 d . . . . .
Cl2 Cl 0.21087(5) 0.87707(6) 0.26291(4) 0.0700(3) Uani 1 1 d . . . . .
Cl8 Cl 0.26612(5) 0.45349(7) 0.59434(4) 0.0786(3) Uani 1 1 d . . . . .
Cl5 Cl 0.21719(6) 0.35161(6) 0.36074(4) 0.0813(3) Uani 1 1 d . . . . .
Cl7 Cl 0.34819(5) 0.31521(7) 0.55178(5) 0.0925(4) Uani 1 1 d . . . . .
Cl6 Cl 0.32392(6) 0.26442(6) 0.43389(5) 0.0945(4) Uani 1 1 d . . . . .
O2 O 0.33537(10) 0.56873(11) 0.33092(9) 0.0453(5) Uani 1 1 d . . . . .
O1 O 0.40071(9) 0.70476(12) 0.32917(8) 0.0458(5) Uani 1 1 d . . . . .
O4 O 0.15118(10) 0.48092(13) 0.41506(8) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.17328(10) 0.52398(13) 0.51281(8) 0.0495(5) Uani 1 1 d . . . . .
C19 C 0.33929(14) 0.71109(18) 0.31488(11) 0.0392(7) Uani 1 1 d . . . . .
C20 C 0.30431(14) 0.63863(17) 0.31647(11) 0.0381(7) Uani 1 1 d . . . . .
C7 C 0.51464(14) 0.6088(2) 0.32380(11) 0.0423(7) Uani 1 1 d . . . . .
C13 C 0.43516(14) 0.59568(17) 0.43198(12) 0.0400(7) Uani 1 1 d . . . . .
C22 C 0.21169(14) 0.71389(19) 0.28545(12) 0.0432(7) Uani 1 1 d . . . . .
C37 C 0.17305(14) 0.67516(18) 0.43625(11) 0.0407(7) Uani 1 1 d . . . . .
C33 C -0.05400(15) 0.63007(18) 0.51372(14) 0.0492(8) Uani 1 1 d . . . . .
H33 H -0.095046 0.633966 0.498450 0.059 Uiso 1 1 calc R U . . .
C1 C 0.44737(14) 0.46204(18) 0.33525(12) 0.0427(7) Uani 1 1 d . . . . .
C6 C 0.50727(15) 0.45608(19) 0.32067(11) 0.0449(8) Uani 1 1 d . . . . .
C43 C 0.20919(14) 0.46420(18) 0.49659(13) 0.0451(8) Uani 1 1 d . . . . .
C21 C 0.24121(14) 0.63993(18) 0.30147(12) 0.0409(7) Uani 1 1 d . . . . .
C23 C 0.24636(15) 0.78522(19) 0.28347(12) 0.0446(8) Uani 1 1 d . . . . .
C25 C 0.03271(14) 0.57407(18) 0.39986(12) 0.0427(7) Uani 1 1 d . . . . .
C44 C 0.19755(14) 0.44055(18) 0.44437(13) 0.0408(7) Uani 1 1 d . . . . .
C32 C -0.00716(14) 0.61002(17) 0.48311(13) 0.0410(7) Uani 1 1 d . . . . .
C8 C 0.54245(14) 0.5336(2) 0.31383(11) 0.0448(8) Uani 1 1 d . . . . .
C24 C 0.31039(15) 0.78403(17) 0.29791(12) 0.0418(7) Uani 1 1 d . . . . .
C36 C 0.06774(15) 0.61961(19) 0.56061(13) 0.0484(8) Uani 1 1 d . . . . .
H36 H 0.108639 0.615881 0.576243 0.058 Uiso 1 1 calc R U . . .
C31 C 0.05373(14) 0.60586(18) 0.50759(13) 0.0425(7) Uani 1 1 d . . . . .
C42 C 0.23721(15) 0.6670(2) 0.44469(13) 0.0511(8) Uani 1 1 d . . . . .
H42 H 0.255098 0.617703 0.457342 0.061 Uiso 1 1 calc R U . . .
C30 C -0.01868(14) 0.59217(17) 0.42590(13) 0.0422(7) Uani 1 1 d . . . . .
C5 C 0.53165(18) 0.3772(2) 0.31438(13) 0.0580(9) Uani 1 1 d . . . . .
H5 H 0.571013 0.371108 0.303842 0.070 Uiso 1 1 calc R U . . .
C34 C -0.03983(16) 0.64408(19) 0.56627(14) 0.0545(9) Uani 1 1 d . . . . .
H34 H -0.071608 0.657284 0.586070 0.065 Uiso 1 1 calc R U . . .
C41 C 0.27435(16) 0.7328(2) 0.43418(13) 0.0582(9) Uani 1 1 d . . . . .
H41 H 0.317426 0.727405 0.439501 0.070 Uiso 1 1 calc R U . . .
C48 C 0.25468(16) 0.4247(2) 0.52989(15) 0.0535(9) Uani 1 1 d . . . . .
C35 C 0.02035(17) 0.6390(2) 0.59020(14) 0.0543(9) Uani 1 1 d . . . . .
H35 H 0.029145 0.648407 0.625817 0.065 Uiso 1 1 calc R U . . .
C29 C -0.07738(15) 0.59063(18) 0.39761(14) 0.0498(8) Uani 1 1 d . . . . .
H29 H -0.112294 0.601638 0.414234 0.060 Uiso 1 1 calc R U . . .
C2 C 0.41271(16) 0.3931(2) 0.34445(13) 0.0519(8) Uani 1 1 d . . . . .
H2 H 0.372944 0.398502 0.354265 0.062 Uiso 1 1 calc R U . . .
C45 C 0.23278(17) 0.37906(19) 0.42532(14) 0.0540(9) Uani 1 1 d . . . . .
C47 C 0.29051(16) 0.3630(2) 0.51002(17) 0.0598(10) Uani 1 1 d . . . . .
C9 C 0.60229(16) 0.5366(3) 0.29907(13) 0.0597(10) Uani 1 1 d . . . . .
H9 H 0.622529 0.487720 0.292508 0.072 Uiso 1 1 calc R U . . .
C12 C 0.54372(17) 0.6837(2) 0.31759(13) 0.0564(9) Uani 1 1 d . . . . .
H12 H 0.523755 0.733045 0.323589 0.068 Uiso 1 1 calc R U . . .
C26 C 0.02564(17) 0.5560(2) 0.34690(14) 0.0570(9) Uani 1 1 d . . . . .
H26 H 0.060132 0.544351 0.329886 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4385(2) 0.3155(2) 0.33872(14) 0.0635(10) Uani 1 1 d . . . . .
H3 H 0.416036 0.268329 0.344961 0.076 Uiso 1 1 calc R U . . .
C40 C 0.24823(18) 0.8059(2) 0.41594(14) 0.0584(9) Uani 1 1 d . . . . .
H40 H 0.273611 0.850019 0.409256 0.070 Uiso 1 1 calc R U . . .
C38 C 0.14696(16) 0.7480(2) 0.41728(14) 0.0575(9) Uani 1 1 d . . . . .
H38 H 0.103916 0.753100 0.410959 0.069 Uiso 1 1 calc R U . . .
C46 C 0.27957(17) 0.34077(19) 0.45825(18) 0.0615(10) Uani 1 1 d . . . . .
C28 C -0.08428(17) 0.5730(2) 0.34521(15) 0.0607(10) Uani 1 1 d . . . . .
H28 H -0.123862 0.572668 0.326674 0.073 Uiso 1 1 calc R U . . .
C14 C 0.47951(18) 0.6455(2) 0.45869(14) 0.0628(10) Uani 1 1 d . . . . .
H14 H 0.503703 0.679798 0.440418 0.075 Uiso 1 1 calc R U . . .
C11 C 0.60272(18) 0.6842(3) 0.30237(14) 0.0668(11) Uani 1 1 d . . . . .
H11 H 0.622711 0.734007 0.297759 0.080 Uiso 1 1 calc R U . . .
C10 C 0.63179(18) 0.6109(3) 0.29408(14) 0.0652(10) Uani 1 1 d . . . . .
H10 H 0.672063 0.611422 0.284936 0.078 Uiso 1 1 calc R U . . .
C18 C 0.39925(19) 0.5460(2) 0.45949(15) 0.0672(11) Uani 1 1 d . . . . .
H18 H 0.368617 0.512707 0.441890 0.081 Uiso 1 1 calc R U . . .
C27 C -0.03360(19) 0.5558(2) 0.31990(15) 0.0666(10) Uani 1 1 d . . . . .
H27 H -0.039037 0.543864 0.284439 0.080 Uiso 1 1 calc R U . . .
C39 C 0.18470(19) 0.8141(2) 0.40753(15) 0.0659(10) Uani 1 1 d . . . . .
H39 H 0.167004 0.863789 0.395327 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4529(2) 0.5950(3) 0.53894(15) 0.0728(12) Uani 1 1 d . . . . .
H16 H 0.458918 0.594608 0.575174 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4883(2) 0.6449(3) 0.51221(15) 0.0772(12) Uani 1 1 d . . . . .
H15 H 0.518434 0.678569 0.530106 0.093 Uiso 1 1 calc R U . . .
C17 C 0.4087(2) 0.5456(3) 0.51293(16) 0.0806(13) Uani 1 1 d . . . . .
H17 H 0.384704 0.511395 0.531500 0.097 Uiso 1 1 calc R U . . .
C4 C 0.49693(19) 0.3084(2) 0.32390(14) 0.0622(10) Uani 1 1 d . . . . .
H4 H 0.513637 0.256182 0.320165 0.075 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'
Cl Cl 0.1484 0.1585 '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
-7 3 36 0.0146
7 -3 -36 0.0801
-26 11 -5 0.1005
8 2 34 0.0166
-15 -20 4 0.0685
16 19 5 0.1296
-8 -2 -34 0.0932
0 9 -34 0.1205
18 -8 24 0.0570
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
O2 Sb1 O1 79.99(8) . . ?
O2 Sb1 C7 146.42(10) . . ?
O2 Sb1 C13 102.48(10) . . ?
O2 Sb1 C1 91.42(10) . . ?
O1 Sb1 C7 89.67(10) . . ?
O1 Sb1 C13 101.28(10) . . ?
O1 Sb1 C1 153.54(10) . . ?
C7 Sb1 C1 83.77(12) . . ?
C13 Sb1 C7 110.88(12) . . ?
C13 Sb1 C1 105.02(11) . . ?
O4 Sb2 O3 79.21(8) . . ?
O4 Sb2 C37 102.34(10) . . ?
O4 Sb2 C25 90.88(10) . . ?
O4 Sb2 C31 142.93(10) . . ?
O3 Sb2 C37 98.44(10) . . ?
O3 Sb2 C25 150.19(10) . . ?
O3 Sb2 C31 87.87(10) . . ?
C37 Sb2 C25 111.18(11) . . ?
C37 Sb2 C31 113.92(11) . . ?
C31 Sb2 C25 83.31(12) . . ?
C20 O2 Sb1 113.02(17) . . ?
C19 O1 Sb1 112.86(17) . . ?
C44 O4 Sb2 113.58(18) . . ?
C43 O3 Sb2 112.76(19) . . ?
O1 C19 C20 116.7(3) . . ?
O1 C19 C24 123.3(3) . . ?
C24 C19 C20 120.0(3) . . ?
O2 C20 C19 117.3(3) . . ?
O2 C20 C21 122.5(3) . . ?
C21 C20 C19 120.1(3) . . ?
C8 C7 Sb1 109.7(2) . . ?
C12 C7 Sb1 128.2(2) . . ?
C12 C7 C8 122.1(3) . . ?
C14 C13 Sb1 120.5(2) . . ?
C18 C13 Sb1 120.1(2) . . ?
C18 C13 C14 119.2(3) . . ?
C21 C22 Cl3 119.5(2) . . ?
C23 C22 Cl3 120.7(2) . . ?
C23 C22 C21 119.8(3) . . ?
C42 C37 Sb2 120.3(2) . . ?
C38 C37 Sb2 119.8(2) . . ?
C38 C37 C42 120.0(3) . . ?
C34 C33 C32 120.4(3) . . ?
C6 C1 Sb1 109.2(2) . . ?
C2 C1 Sb1 128.1(2) . . ?
C2 C1 C6 122.1(3) . . ?
C1 C6 C8 118.6(3) . . ?
C1 C6 C5 118.0(3) . . ?
C5 C6 C8 123.4(3) . . ?
O3 C43 C44 117.2(3) . . ?
O3 C43 C48 122.4(3) . . ?
C48 C43 C44 120.5(3) . . ?
C20 C21 Cl4 118.4(2) . . ?
C20 C21 C22 120.0(3) . . ?
C22 C21 Cl4 121.5(2) . . ?
C22 C23 Cl2 120.5(2) . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 Cl2 119.1(3) . . ?
C30 C25 Sb2 110.2(2) . . ?
C26 C25 Sb2 128.6(2) . . ?
C26 C25 C30 121.2(3) . . ?
O4 C44 C43 116.4(3) . . ?
O4 C44 C45 123.6(3) . . ?
C45 C44 C43 119.9(3) . . ?
C33 C32 C30 123.9(3) . . ?
C31 C32 C33 117.7(3) . . ?
C31 C32 C30 118.4(3) . . ?
C7 C8 C6 118.4(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C6 124.5(3) . . ?
C19 C24 Cl1 118.8(2) . . ?
C19 C24 C23 119.7(3) . . ?
C23 C24 Cl1 121.5(2) . . ?
C31 C36 C35 119.5(3) . . ?
C32 C31 Sb2 110.2(2) . . ?
C36 C31 Sb2 128.1(2) . . ?
C36 C31 C32 121.6(3) . . ?
C41 C42 C37 119.5(3) . . ?
C25 C30 C32 117.9(3) . . ?
C29 C30 C25 118.2(3) . . ?
C29 C30 C32 123.9(3) . . ?
C4 C5 C6 119.6(3) . . ?
C33 C34 C35 121.4(3) . . ?
C40 C41 C42 120.5(3) . . ?
C43 C48 Cl8 119.1(3) . . ?
C43 C48 C47 119.1(4) . . ?
C47 C48 Cl8 121.8(3) . . ?
C34 C35 C36 119.2(3) . . ?
C28 C29 C30 120.5(3) . . ?
C1 C2 C3 118.6(3) . . ?
C44 C45 Cl5 118.7(3) . . ?
C44 C45 C46 119.8(3) . . ?
C46 C45 Cl5 121.5(3) . . ?
C48 C47 Cl7 118.7(3) . . ?
C46 C47 Cl7 121.0(3) . . ?
C46 C47 C48 120.3(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C12 C7 119.1(3) . . ?
C27 C26 C25 118.9(3) . . ?
C4 C3 C2 120.1(4) . . ?
C41 C40 C39 120.1(3) . . ?
C37 C38 C39 120.1(3) . . ?
C45 C46 Cl6 119.5(3) . . ?
C47 C46 Cl6 120.1(3) . . ?
C47 C46 C45 120.4(3) . . ?
C27 C28 C29 120.9(3) . . ?
C15 C14 C13 120.4(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C10 C9 121.0(4) . . ?
C17 C18 C13 119.9(4) . . ?
C28 C27 C26 120.3(4) . . ?
C40 C39 C38 119.8(3) . . ?
C15 C16 C17 120.3(4) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C17 C18 120.3(4) . . ?
C3 C4 C5 121.5(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 O2 2.028(2) . ?
Sb1 O1 2.0503(19) . ?
Sb1 C7 2.108(3) . ?
Sb1 C13 2.093(3) . ?
Sb1 C1 2.117(3) . ?
Sb2 O4 2.034(2) . ?
Sb2 O3 2.059(2) . ?
Sb2 C37 2.098(3) . ?
Sb2 C25 2.120(3) . ?
Sb2 C31 2.114(3) . ?
Cl4 C21 1.721(3) . ?
Cl3 C22 1.718(3) . ?
Cl1 C24 1.722(3) . ?
Cl2 C23 1.728(3) . ?
Cl8 C48 1.719(4) . ?
Cl5 C45 1.721(4) . ?
Cl7 C47 1.732(4) . ?
Cl6 C46 1.730(3) . ?
O2 C20 1.346(3) . ?
O1 C19 1.340(3) . ?
O4 C44 1.352(3) . ?
O3 C43 1.340(3) . ?
C19 C20 1.400(4) . ?
C19 C24 1.383(4) . ?
C20 C21 1.374(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.386(4) . ?
C13 C14 1.375(4) . ?
C13 C18 1.374(4) . ?
C22 C21 1.397(4) . ?
C22 C23 1.382(4) . ?
C37 C42 1.386(4) . ?
C37 C38 1.373(4) . ?
C33 C32 1.396(4) . ?
C33 C34 1.375(5) . ?
C1 C6 1.396(4) . ?
C1 C2 1.381(4) . ?
C6 C8 1.489(4) . ?
C6 C5 1.399(4) . ?
C43 C44 1.396(4) . ?
C43 C48 1.384(4) . ?
C23 C24 1.391(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.390(5) . ?
C44 C45 1.380(4) . ?
C32 C31 1.393(4) . ?
C32 C30 1.498(4) . ?
C8 C9 1.394(4) . ?
C36 C31 1.385(4) . ?
C36 C35 1.386(4) . ?
C42 C41 1.380(4) . ?
C30 C29 1.388(4) . ?
C5 C4 1.382(5) . ?
C34 C35 1.376(5) . ?
C41 C40 1.372(5) . ?
C48 C47 1.400(5) . ?
C29 C28 1.375(5) . ?
C2 C3 1.390(5) . ?
C45 C46 1.388(5) . ?
C47 C46 1.378(5) . ?
C9 C10 1.375(5) . ?
C12 C11 1.380(5) . ?
C26 C27 1.384(5) . ?
C3 C4 1.369(5) . ?
C40 C39 1.372(5) . ?
C38 C39 1.387(5) . ?
C28 C27 1.371(5) . ?
C14 C15 1.373(5) . ?
C11 C10 1.373(5) . ?
C18 C17 1.372(5) . ?
C16 C15 1.357(6) . ?
C16 C17 1.363(6) . ?
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
-7.2565 2.9286 35.8499 -0.0000 -0.4472 0.8944
7.2565 -2.9286 -35.8499 0.0000 0.4472 -0.8944
-25.7216 10.9682 -5.1169 -0.0000 -0.9070 -0.4211
7.7813 1.6882 33.7745 -0.1961 -0.0000 0.9806
-14.8088 -19.9418 3.5328 0.9989 -0.0000 0.0476
15.7422 19.0002 5.1563 -0.9796 0.0000 0.2009
-7.9696 -1.9608 -33.6526 0.2095 0.0000 -0.9778
0.2271 8.5684 -33.5463 -0.3243 0.0000 -0.9459
17.6362 -7.6134 24.4423 0.0000 0.5145 0.8575
