#------------------------------------------------------------------------------
#$Date: 2022-08-04 01:50:40 +0300 (Thu, 04 Aug 2022) $
#$Revision: 277059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710904.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_7710904
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         'C20 H9 As Cl4 O2 S2'
_chemical_formula_sum            'C20 H9 As Cl4 O2 S2'
_chemical_formula_weight         562.11
_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             2021-02-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.101(3)
_cell_angle_beta                 103.786(4)
_cell_angle_gamma                98.692(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8878(5)
_cell_length_b                   10.6388(4)
_cell_length_c                   12.0109(5)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.5380
_cell_measurement_theta_min      3.1910
_cell_volume                     1030.60(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  34.00   1.00    1.00    --   30.00  54.00 -30.00  104
  2  ω    -73.00 -48.00   1.00    1.00    --   30.00  54.00  90.00   25
  3  ω      8.00  34.00   1.00    1.00    --   30.00  54.00  90.00   26
  4  ω    -74.00 109.00   1.00    1.00    --   30.00  54.00-150.00  183
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0833101000
_diffrn_orient_matrix_UB_12      0.0050864000
_diffrn_orient_matrix_UB_13      0.0137534000
_diffrn_orient_matrix_UB_21      -0.0056470000
_diffrn_orient_matrix_UB_22      -0.0137193000
_diffrn_orient_matrix_UB_23      -0.0623034000
_diffrn_orient_matrix_UB_31      0.0129200000
_diffrn_orient_matrix_UB_32      0.0698374000
_diffrn_orient_matrix_UB_33      0.0082118000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.788
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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    1.811
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0256
_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)+(0.0279P)²+0.1649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3834
_reflns_number_total             4195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02145e2.cif
_cod_data_source_block           8
_cod_database_code               7710904
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         As1O2S2C20Cl4H9
_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   0.598
_shelx_estimated_absorpt_t_min   0.315
_diffrn_oxdiff_digest_frames
;
01b26f939902f9f2211962863dfa2f24e50033816a1
;
_diffrn_oxdiff_digest_hkl
;
01bd6063c8e58f59ec6f28c58d2ee83585b1a2
;
_reflns_odcompleteness_completeness 99.79
_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:
 C3(H3), C10(H10), C4(H4), C21(H21), C9(H9), C25(H25), C24(H24), C23(H23),
 C22(H22)
;
_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 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.828
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
As1 As 0.42403(2) 0.41691(2) 0.67253(2) 0.01110(7) Uani 1 1 d . . . . .
Cl28 Cl 0.28760(6) -0.02159(5) 0.13055(4) 0.01713(12) Uani 1 1 d . . . . .
Cl29 Cl 0.54372(7) 0.05446(5) 0.38398(5) 0.01875(12) Uani 1 1 d . . . . .
S5 S 0.51201(6) 0.78084(5) 0.97531(5) 0.01588(12) Uani 1 1 d . . . . .
Cl27 Cl 0.06694(6) 0.17337(5) 0.08335(5) 0.01969(12) Uani 1 1 d . . . . .
S8 S 0.77343(6) 0.54321(5) 1.02639(5) 0.01616(12) Uani 1 1 d . . . . .
Cl26 Cl 0.09041(6) 0.43655(5) 0.29704(5) 0.01778(12) Uani 1 1 d . . . . .
O12 O 0.51287(17) 0.30393(14) 0.56685(12) 0.0144(3) Uani 1 1 d . . . . .
O19 O 0.33164(17) 0.45879(14) 0.53061(12) 0.0137(3) Uani 1 1 d . . . . .
C6 C 0.5256(2) 0.6310(2) 0.88234(18) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.5996(2) 0.4218(2) 0.80694(18) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.6237(2) 0.5371(2) 0.90301(18) 0.0137(4) Uani 1 1 d . . . . .
C13 C 0.4194(2) 0.2690(2) 0.45144(18) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.4191(2) 0.5957(2) 0.76832(18) 0.0126(4) Uani 1 1 d . . . . .
C16 C 0.2048(2) 0.2122(2) 0.22381(18) 0.0135(4) Uani 1 1 d . . . . .
C14 C 0.4149(2) 0.1561(2) 0.35814(19) 0.0132(4) Uani 1 1 d . . . . .
C15 C 0.3043(3) 0.1267(2) 0.24362(19) 0.0140(4) Uani 1 1 d . . . . .
C18 C 0.3185(2) 0.3551(2) 0.43149(18) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.3265(3) 0.6906(2) 0.75544(19) 0.0158(4) Uani 1 1 d . . . . .
H3 H 0.249758 0.682202 0.684299 0.019 Uiso 1 1 calc R . . . .
C20 C 0.2399(3) 0.2916(2) 0.66745(18) 0.0144(4) Uani 1 1 d . . . . .
C10 C 0.7039(3) 0.3383(2) 0.83210(19) 0.0158(4) Uani 1 1 d . . . . .
H10 H 0.704110 0.257465 0.776773 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3638(3) 0.7963(2) 0.8604(2) 0.0177(5) Uani 1 1 d . . . . .
H4 H 0.315000 0.868369 0.869171 0.021 Uiso 1 1 calc R . . . .
C17 C 0.2125(2) 0.3284(2) 0.31784(19) 0.0132(4) Uani 1 1 d . . . . .
C21 C 0.2594(3) 0.1888(2) 0.7173(2) 0.0195(5) Uani 1 1 d . . . . .
H21 H 0.360832 0.180196 0.752550 0.023 Uiso 1 1 calc R . . . .
C9 C 0.8037(3) 0.3910(2) 0.9474(2) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.879878 0.349699 0.980114 0.021 Uiso 1 1 calc R . . . .
C25 C 0.0883(3) 0.3054(2) 0.6158(2) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.075932 0.373800 0.582596 0.023 Uiso 1 1 calc R . . . .
C24 C -0.0445(3) 0.2164(2) 0.6140(2) 0.0266(5) Uani 1 1 d . . . . .
H24 H -0.146099 0.225942 0.580333 0.032 Uiso 1 1 calc R . . . .
C23 C -0.0261(3) 0.1136(2) 0.6622(2) 0.0308(6) Uani 1 1 d . . . . .
H23 H -0.115370 0.053743 0.660055 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1254(3) 0.0996(2) 0.7136(2) 0.0297(6) Uani 1 1 d . . . . .
H22 H 0.137062 0.030248 0.745695 0.036 Uiso 1 1 calc R . . . .
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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 '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
-2 0 1 0.2521
2 0 -1 0.2618
0 0 1 0.0917
0 1 -2 0.1442
0 1 0 0.2695
0 1 -1 0.2105
0 -1 0 0.2299
0 0 -1 0.1478
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
O12 As1 O19 83.04(6) . . ?
O12 As1 C11 88.09(7) . . ?
O12 As1 C2 149.98(8) . . ?
O12 As1 C20 101.42(7) . . ?
O19 As1 C11 154.06(8) . . ?
O19 As1 C2 88.05(7) . . ?
O19 As1 C20 97.84(8) . . ?
C11 As1 C2 87.58(9) . . ?
C20 As1 C11 107.81(9) . . ?
C20 As1 C2 108.19(8) . . ?
C6 S5 C4 91.38(11) . . ?
C7 S8 C9 91.11(11) . . ?
C13 O12 As1 109.62(12) . . ?
C18 O19 As1 109.29(12) . . ?
C7 C6 S5 132.17(16) . . ?
C2 C6 S5 111.24(16) . . ?
C2 C6 C7 116.57(18) . . ?
C7 C11 As1 109.45(15) . . ?
C7 C11 C10 113.41(18) . . ?
C10 C11 As1 137.12(16) . . ?
C6 C7 S8 132.07(16) . . ?
C11 C7 S8 111.26(16) . . ?
C11 C7 C6 116.63(18) . . ?
O12 C13 C14 124.79(19) . . ?
O12 C13 C18 114.52(17) . . ?
C14 C13 C18 120.65(18) . . ?
C6 C2 As1 109.38(15) . . ?
C6 C2 C3 113.41(18) . . ?
C3 C2 As1 136.87(16) . . ?
C15 C16 Cl27 119.83(16) . . ?
C15 C16 C17 120.50(18) . . ?
C17 C16 Cl27 119.65(16) . . ?
C13 C14 Cl29 119.74(16) . . ?
C13 C14 C15 118.98(19) . . ?
C15 C14 Cl29 121.28(16) . . ?
C16 C15 Cl28 120.68(16) . . ?
C16 C15 C14 120.30(18) . . ?
C14 C15 Cl28 118.94(16) . . ?
O19 C18 C13 114.57(18) . . ?
O19 C18 C17 124.92(19) . . ?
C17 C18 C13 120.48(19) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 C2 111.61(19) . . ?
C4 C3 H3 124.2 . . ?
C21 C20 As1 119.91(16) . . ?
C25 C20 As1 119.61(16) . . ?
C25 C20 C21 120.5(2) . . ?
C11 C10 H10 124.2 . . ?
C9 C10 C11 111.54(19) . . ?
C9 C10 H10 124.2 . . ?
S5 C4 H4 123.8 . . ?
C3 C4 S5 112.36(17) . . ?
C3 C4 H4 123.8 . . ?
C16 C17 Cl26 121.87(15) . . ?
C18 C17 Cl26 119.07(16) . . ?
C18 C17 C16 119.04(19) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
S8 C9 H9 123.7 . . ?
C10 C9 S8 112.67(17) . . ?
C10 C9 H9 123.7 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
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
As1 O12 1.8968(14) . ?
As1 O19 1.9087(14) . ?
As1 C11 1.942(2) . ?
As1 C2 1.944(2) . ?
As1 C20 1.925(2) . ?
Cl28 C15 1.732(2) . ?
Cl29 C14 1.722(2) . ?
S5 C6 1.715(2) . ?
S5 C4 1.729(2) . ?
Cl27 C16 1.730(2) . ?
S8 C7 1.718(2) . ?
S8 C9 1.731(2) . ?
Cl26 C17 1.724(2) . ?
O12 C13 1.350(2) . ?
O19 C18 1.347(2) . ?
C6 C7 1.455(3) . ?
C6 C2 1.379(3) . ?
C11 C7 1.379(3) . ?
C11 C10 1.415(3) . ?
C13 C14 1.385(3) . ?
C13 C18 1.402(3) . ?
C2 C3 1.413(3) . ?
C16 C15 1.389(3) . ?
C16 C17 1.404(3) . ?
C14 C15 1.407(3) . ?
C18 C17 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(3) . ?
C20 C21 1.399(3) . ?
C20 C25 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.361(3) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C9 H9 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(4) . ?
C22 H22 0.9300 . ?
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
As1 O12 C13 C14 -156.98(17) . . . . ?
As1 O12 C13 C18 20.8(2) . . . . ?
As1 O19 C18 C13 -21.0(2) . . . . ?
As1 O19 C18 C17 157.11(17) . . . . ?
As1 C11 C7 S8 177.82(10) . . . . ?
As1 C11 C7 C6 -4.0(2) . . . . ?
As1 C11 C10 C9 -177.24(18) . . . . ?
As1 C2 C3 C4 172.03(17) . . . . ?
As1 C20 C21 C22 179.61(17) . . . . ?
As1 C20 C25 C24 -178.88(17) . . . . ?
Cl29 C14 C15 Cl28 5.1(2) . . . . ?
Cl29 C14 C15 C16 -178.05(16) . . . . ?
S5 C6 C7 S8 -4.3(3) . . . . ?
S5 C6 C7 C11 177.95(17) . . . . ?
S5 C6 C2 As1 -174.06(10) . . . . ?
S5 C6 C2 C3 0.4(2) . . . . ?
Cl27 C16 C15 Cl28 -2.1(3) . . . . ?
Cl27 C16 C15 C14 -178.89(16) . . . . ?
Cl27 C16 C17 Cl26 -1.2(3) . . . . ?
Cl27 C16 C17 C18 177.04(16) . . . . ?
O12 C13 C14 Cl29 -4.0(3) . . . . ?
O12 C13 C14 C15 175.87(19) . . . . ?
O12 C13 C18 O19 0.2(3) . . . . ?
O12 C13 C18 C17 -177.95(18) . . . . ?
O19 As1 O12 C13 -25.63(13) . . . . ?
O19 C18 C17 Cl26 2.0(3) . . . . ?
O19 C18 C17 C16 -176.33(19) . . . . ?
C6 S5 C4 C3 0.10(17) . . . . ?
C6 C2 C3 C4 -0.4(3) . . . . ?
C11 As1 O12 C13 178.79(14) . . . . ?
C11 C10 C9 S8 -0.5(2) . . . . ?
C7 S8 C9 C10 0.03(17) . . . . ?
C7 C6 C2 As1 4.7(2) . . . . ?
C7 C6 C2 C3 179.16(17) . . . . ?
C7 C11 C10 C9 0.8(3) . . . . ?
C13 C14 C15 Cl28 -174.83(16) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C13 C18 C17 Cl26 179.95(16) . . . . ?
C13 C18 C17 C16 1.7(3) . . . . ?
C2 As1 O12 C13 -99.40(18) . . . . ?
C2 C6 C7 S8 177.24(17) . . . . ?
C2 C6 C7 C11 -0.5(3) . . . . ?
C2 C3 C4 S5 0.1(2) . . . . ?
C14 C13 C18 O19 178.12(18) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C15 C16 C17 Cl26 -179.64(16) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C18 C13 C14 Cl29 178.30(16) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
C20 As1 O12 C13 71.00(14) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C20 C25 C24 C23 -0.7(3) . . . . ?
C10 C11 C7 S8 -0.8(2) . . . . ?
C10 C11 C7 C6 177.41(18) . . . . ?
C4 S5 C6 C7 -178.8(2) . . . . ?
C4 S5 C6 C2 -0.29(17) . . . . ?
C17 C16 C15 Cl28 176.36(16) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
C9 S8 C7 C6 -177.4(2) . . . . ?
C9 S8 C7 C11 0.42(17) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C24 C23 C22 C21 0.1(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
-2.0000 0.0000 1.0000 -0.1529 -0.0510 -0.0176
2.0000 -0.0000 -1.0000 0.1529 0.0510 0.0176
0.0000 0.0000 1.0000 0.0138 -0.0623 0.0082
-0.0000 1.0000 -2.0000 -0.0224 0.1109 0.0534
-0.0000 1.0000 -0.0000 0.0051 -0.0137 0.0698
-0.0000 1.0000 -1.0000 -0.0087 0.0486 0.0616
0.0000 -1.0000 0.0000 -0.0051 0.0137 -0.0698
-0.0000 -0.0000 -1.0000 -0.0138 0.0623 -0.0082
