#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:53:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714773.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_7714773
loop_
_publ_author_name
'Sumida, Akifumi'
'Onishi, Tomoharu'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Synthesis, structures, and photophysical properties of π-extended
 arsaborins.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1706
_journal_page_last               1713
_journal_paper_doi               10.1039/d3dt03798c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_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             2022-05-31
_audit_creation_method
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.998(4)
_cell_angle_beta                 110.602(4)
_cell_angle_gamma                114.323(5)
_cell_formula_units_Z            4
_cell_length_a                   12.0647(5)
_cell_length_b                   12.4943(7)
_cell_length_c                   16.6968(8)
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      29.9330
_cell_measurement_theta_min      2.8430
_cell_volume                     2077.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_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     85.00 119.00   0.50    2.50    --   30.00  54.00 120.00   68
  2  ω    -74.00  34.00   0.50    2.50    --   30.00  54.00   0.00  216
  3  ω    -72.00  33.00   0.50    2.50    --   30.00  54.00-120.00  210
  4  ω    -65.00  34.00   0.50    2.50    --   30.00  54.00 120.00  198
;
_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      0.0343317000
_diffrn_orient_matrix_UB_12      -0.0346698000
_diffrn_orient_matrix_UB_13      0.0127421000
_diffrn_orient_matrix_UB_21      0.0472305000
_diffrn_orient_matrix_UB_22      0.0464224000
_diffrn_orient_matrix_UB_23      0.0392916000
_diffrn_orient_matrix_UB_31      -0.0404719000
_diffrn_orient_matrix_UB_32      -0.0280474000
_diffrn_orient_matrix_UB_33      0.0221977000
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12968
_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         26.372
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0390
_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)+(0.0316P)²+0.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6240
_reflns_number_total             8492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03798c2.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7714770--7714783.cif.'
_cod_database_code               7714773
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsSB
_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   0.698
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C29(H29), C5(H5), C34(H34), C28(H28), C31(H31), C15(H15),
 C7(H7), C14(H14), C17(H17), C12(H12), C8(H8), C19(H19), C30(H30), C40(H40),
 C42(H42), C13(H13), C38(H38), C35(H35), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C44(H44A,H44B,H44C), C23(H23A,H23B,H23C), C46(H46A,H46B,
 H46C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C)
;
_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.838
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
As2 As 0.38811(3) 0.48396(3) 0.33089(2) 0.02052(9) Uani 1 1 d . . . . .
As1 As 1.14811(3) 0.90692(3) 0.19596(2) 0.01878(9) Uani 1 1 d . . . . .
S1 S 1.37861(8) 1.22076(7) 0.43275(5) 0.02263(18) Uani 1 1 d . . . . .
S3 S 0.11553(8) 0.29962(7) 0.04738(5) 0.02446(19) Uani 1 1 d . . . . .
S2 S 0.98128(9) 0.53065(7) 0.23052(6) 0.0277(2) Uani 1 1 d . . . . .
S4 S 0.79372(9) 0.50720(8) 0.44541(6) 0.0285(2) Uani 1 1 d . . . . .
C1 C 1.2359(3) 1.0209(3) 0.3120(2) 0.0181(7) Uani 1 1 d . . . . .
C9 C 0.9822(3) 0.9223(3) 0.15181(19) 0.0171(6) Uani 1 1 d . . . . .
C24 C 0.2984(3) 0.3989(3) 0.2057(2) 0.0187(7) Uani 1 1 d . . . . .
C27 C 0.5559(3) 0.4773(3) 0.3571(2) 0.0209(7) Uani 1 1 d . . . . .
C4 C 1.0837(3) 0.7579(3) 0.2345(2) 0.0185(7) Uani 1 1 d . . . . .
C32 C 0.4442(3) 0.6509(3) 0.3167(2) 0.0192(7) Uani 1 1 d . . . . .
C26 C 0.5900(3) 0.4273(3) 0.2932(2) 0.0176(7) Uani 1 1 d . . . . .
C25 C 0.3572(3) 0.3554(3) 0.1569(2) 0.0176(7) Uani 1 1 d . . . . .
C11 C 0.9774(3) 1.0056(3) 0.1000(2) 0.0232(7) Uani 1 1 d . . . . .
H11 H 1.053127 1.052941 0.089191 0.028 Uiso 1 1 calc R U . . .
C6 C 1.2991(3) 1.0921(3) 0.4615(2) 0.0204(7) Uani 1 1 d . . . . .
H6 H 1.305575 1.091181 0.519777 0.025 Uiso 1 1 calc R U . . .
C29 C 0.2643(3) 0.2989(3) 0.0694(2) 0.0204(7) Uani 1 1 d . . . . .
H29 H 0.282154 0.263584 0.026319 0.024 Uiso 1 1 calc R U . . .
C2 C 1.2245(3) 0.9892(3) 0.3923(2) 0.0184(7) Uani 1 1 d . . . . .
C5 C 1.3138(3) 1.1417(3) 0.3244(2) 0.0210(7) Uani 1 1 d . . . . .
H5 H 1.330418 1.178080 0.278958 0.025 Uiso 1 1 calc R U . . .
C10 C 1.1220(3) 0.8389(3) 0.4868(2) 0.0179(7) Uani 1 1 d . . . . .
C21 C 1.3349(3) 0.8217(3) 0.5548(2) 0.0264(8) Uani 1 1 d . . . . .
H21A H 1.307035 0.754230 0.506258 0.040 Uiso 1 1 calc R U . . .
H21B H 1.388566 0.811918 0.610688 0.040 Uiso 1 1 calc R U . . .
H21C H 1.388506 0.898503 0.544433 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3814(3) 0.7123(3) 0.3383(2) 0.0251(7) Uani 1 1 d . . . . .
H34 H 0.314050 0.673018 0.358468 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1706(3) 0.3752(3) 0.1548(2) 0.0224(7) Uani 1 1 d . . . . .
H28 H 0.118003 0.397827 0.176129 0.027 Uiso 1 1 calc R U . . .
C39 C 0.5545(3) 0.2212(3) 0.1137(2) 0.0190(7) Uani 1 1 d . . . . .
C3 C 1.0869(3) 0.7510(3) 0.3217(2) 0.0181(7) Uani 1 1 d . . . . .
C31 C 0.7164(3) 0.4395(3) 0.3350(2) 0.0226(7) Uani 1 1 d . . . . .
H31 H 0.757501 0.412525 0.304867 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8692(3) 0.8535(3) 0.1664(2) 0.0223(7) Uani 1 1 d . . . . .
H15 H 0.871010 0.797791 0.202150 0.027 Uiso 1 1 calc R U . . .
C7 C 1.0289(3) 0.6460(3) 0.1792(2) 0.0231(7) Uani 1 1 d . . . . .
H7 H 1.018317 0.633342 0.119617 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7543(3) 0.8663(3) 0.1288(2) 0.0243(7) Uani 1 1 d . . . . .
H14 H 0.677236 0.817717 0.137864 0.029 Uiso 1 1 calc R U . . .
C16 C 1.2126(3) 0.8223(3) 0.5596(2) 0.0191(7) Uani 1 1 d . . . . .
C17 C 1.1868(3) 0.8045(3) 0.6341(2) 0.0224(7) Uani 1 1 d . . . . .
H17 H 1.248485 0.793285 0.682415 0.027 Uiso 1 1 calc R U . . .
C20 C 1.0066(3) 0.8357(3) 0.4921(2) 0.0203(7) Uani 1 1 d . . . . .
C33 C 0.5581(3) 0.3346(3) 0.13018(19) 0.0171(7) Uani 1 1 d . . . . .
C44 C 0.4872(3) 0.1233(3) 0.1542(2) 0.0268(8) Uani 1 1 d . . . . .
H44A H 0.510319 0.159607 0.215500 0.040 Uiso 1 1 calc R U . . .
H44B H 0.518004 0.062100 0.153139 0.040 Uiso 1 1 calc R U . . .
H44C H 0.389892 0.084990 0.120238 0.040 Uiso 1 1 calc R U . . .
C18 C 1.0733(3) 0.8025(3) 0.6399(2) 0.0239(7) Uani 1 1 d . . . . .
C23 C 0.9045(3) 0.8477(3) 0.4138(2) 0.0310(8) Uani 1 1 d . . . . .
H23A H 0.950818 0.914151 0.390917 0.047 Uiso 1 1 calc R U . . .
H23B H 0.843933 0.864979 0.432542 0.047 Uiso 1 1 calc R U . . .
H23C H 0.852856 0.771728 0.367401 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8631(3) 1.0192(3) 0.0645(2) 0.0296(8) Uani 1 1 d . . . . .
H12 H 0.861537 1.076802 0.030496 0.035 Uiso 1 1 calc R U . . .
C8 C 1.0345(3) 0.6319(3) 0.3267(2) 0.0213(7) Uani 1 1 d . . . . .
H8 H 1.028681 0.608534 0.378631 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9847(3) 0.8182(3) 0.5676(2) 0.0240(7) Uani 1 1 d . . . . .
H19 H 0.906627 0.817014 0.569948 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6175(3) 0.4217(3) 0.0883(2) 0.0229(7) Uani 1 1 d . . . . .
C41 C 0.6662(3) 0.2832(3) 0.0152(2) 0.0233(7) Uani 1 1 d . . . . .
C30 C 0.6567(3) 0.5229(3) 0.4410(2) 0.0252(7) Uani 1 1 d . . . . .
H30 H 0.651438 0.558879 0.490728 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6098(3) 0.1981(3) 0.0580(2) 0.0234(7) Uani 1 1 d . . . . .
H40 H 0.609111 0.121880 0.048918 0.028 Uiso 1 1 calc R U . . .
C42 C 0.6686(3) 0.3948(3) 0.0316(2) 0.0250(7) Uani 1 1 d . . . . .
H42 H 0.706277 0.454278 0.003423 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7506(3) 0.9491(3) 0.0783(2) 0.0259(8) Uani 1 1 d . . . . .
H13 H 0.671835 0.957888 0.053308 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5447(3) 0.7106(3) 0.2884(2) 0.0290(8) Uani 1 1 d . . . . .
H38 H 0.589599 0.670162 0.274319 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6290(4) 0.5471(3) 0.1087(2) 0.0358(9) Uani 1 1 d . . . . .
H46A H 0.540835 0.539580 0.098857 0.054 Uiso 1 1 calc R U . . .
H46B H 0.662094 0.593649 0.069856 0.054 Uiso 1 1 calc R U . . .
H46C H 0.691638 0.589176 0.170482 0.054 Uiso 1 1 calc R U . . .
C35 C 0.4159(3) 0.8307(3) 0.3306(2) 0.0292(8) Uani 1 1 d . . . . .
H35 H 0.372240 0.871970 0.345436 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5151(3) 0.8888(3) 0.3010(2) 0.0276(8) Uani 1 1 d . . . . .
H36 H 0.538132 0.969225 0.294770 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7267(4) 0.2570(3) -0.0444(2) 0.0378(9) Uani 1 1 d . . . . .
H45A H 0.824219 0.294527 -0.011647 0.057 Uiso 1 1 calc R U . . .
H45B H 0.704584 0.290500 -0.095729 0.057 Uiso 1 1 calc R U . . .
H45C H 0.690448 0.169093 -0.064528 0.057 Uiso 1 1 calc R U . . .
B1 B 1.1451(3) 0.8598(3) 0.4007(2) 0.0184(8) Uani 1 1 d . . . . .
C22 C 1.0456(4) 0.7831(3) 0.7206(2) 0.0368(9) Uani 1 1 d . . . . .
H22A H 0.960737 0.709413 0.703828 0.055 Uiso 1 1 calc R U . . .
H22B H 1.039763 0.852973 0.745533 0.055 Uiso 1 1 calc R U . . .
H22C H 1.118320 0.774410 0.764786 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5791(4) 0.8288(3) 0.2810(2) 0.0315(8) Uani 1 1 d . . . . .
H37 H 0.647627 0.868762 0.261833 0.038 Uiso 1 1 calc R U . . .
B2 B 0.5004(3) 0.3703(3) 0.1938(2) 0.0174(7) 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 2 -1 0.1433
2 -2 1 0.0651
0 -1 -2 0.0985
-1 0 2 0.0732
-2 -2 1 0.1382
1 1 -2 0.1217
-2 2 1 0.1277
-3 5 21 0.0728
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
C24 As2 C32 97.98(12) . . ?
C27 As2 C24 97.40(13) . . ?
C27 As2 C32 99.30(12) . . ?
C1 As1 C9 97.42(12) . . ?
C4 As1 C1 97.26(13) . . ?
C4 As1 C9 99.01(12) . . ?
C6 S1 C5 91.69(15) . . ?
C29 S3 C28 91.81(15) . . ?
C8 S2 C7 91.59(15) . . ?
C31 S4 C30 91.27(16) . . ?
C2 C1 As1 125.4(2) . . ?
C5 C1 As1 121.6(2) . . ?
C5 C1 C2 113.1(3) . . ?
C11 C9 As1 117.0(2) . . ?
C15 C9 As1 124.3(2) . . ?
C15 C9 C11 118.6(3) . . ?
C25 C24 As2 125.5(2) . . ?
C28 C24 As2 121.4(2) . . ?
C28 C24 C25 113.1(3) . . ?
C26 C27 As2 125.7(2) . . ?
C30 C27 As2 121.5(2) . . ?
C30 C27 C26 112.8(3) . . ?
C3 C4 As1 125.6(2) . . ?
C7 C4 As1 121.8(2) . . ?
C7 C4 C3 112.6(3) . . ?
C34 C32 As2 117.2(2) . . ?
C34 C32 C38 118.9(3) . . ?
C38 C32 As2 123.8(2) . . ?
C27 C26 B2 126.1(3) . . ?
C31 C26 C27 109.5(3) . . ?
C31 C26 B2 124.3(3) . . ?
C24 C25 B2 126.4(3) . . ?
C29 C25 C24 109.6(3) . . ?
C29 C25 B2 124.0(3) . . ?
C12 C11 C9 120.5(3) . . ?
C2 C6 S1 113.8(2) . . ?
C25 C29 S3 113.3(2) . . ?
C1 C2 B1 125.8(3) . . ?
C6 C2 C1 109.6(3) . . ?
C6 C2 B1 124.5(3) . . ?
C1 C5 S1 111.8(2) . . ?
C16 C10 B1 122.5(3) . . ?
C20 C10 C16 118.1(3) . . ?
C20 C10 B1 119.4(3) . . ?
C32 C34 C35 120.8(3) . . ?
C24 C28 S3 112.1(2) . . ?
C33 C39 C44 120.0(3) . . ?
C40 C39 C33 119.8(3) . . ?
C40 C39 C44 120.3(3) . . ?
C4 C3 B1 126.2(3) . . ?
C8 C3 C4 110.5(3) . . ?
C8 C3 B1 123.3(3) . . ?
C26 C31 S4 114.5(2) . . ?
C14 C15 C9 120.2(3) . . ?
C4 C7 S2 112.0(2) . . ?
C13 C14 C15 120.8(3) . . ?
C10 C16 C21 119.4(3) . . ?
C17 C16 C10 119.9(3) . . ?
C17 C16 C21 120.7(3) . . ?
C16 C17 C18 122.1(3) . . ?
C10 C20 C23 119.5(3) . . ?
C19 C20 C10 120.4(3) . . ?
C19 C20 C23 120.1(3) . . ?
C39 C33 C43 117.9(3) . . ?
C39 C33 B2 123.4(3) . . ?
C43 C33 B2 118.6(3) . . ?
C17 C18 C22 122.0(3) . . ?
C19 C18 C17 117.3(3) . . ?
C19 C18 C22 120.6(3) . . ?
C11 C12 C13 120.5(3) . . ?
C3 C8 S2 113.3(2) . . ?
C20 C19 C18 122.2(3) . . ?
C33 C43 C46 118.9(3) . . ?
C42 C43 C33 120.9(3) . . ?
C42 C43 C46 120.1(3) . . ?
C40 C41 C45 121.6(3) . . ?
C42 C41 C40 117.3(3) . . ?
C42 C41 C45 121.0(3) . . ?
C27 C30 S4 111.9(3) . . ?
C39 C40 C41 122.3(3) . . ?
C43 C42 C41 121.7(3) . . ?
C14 C13 C12 119.4(3) . . ?
C37 C38 C32 120.2(3) . . ?
C34 C35 C36 119.8(3) . . ?
C37 C36 C35 119.6(3) . . ?
C2 B1 C10 121.1(3) . . ?
C3 B1 C2 118.3(3) . . ?
C3 B1 C10 120.5(3) . . ?
C36 C37 C38 120.7(3) . . ?
C26 B2 C25 118.7(3) . . ?
C26 B2 C33 120.3(3) . . ?
C25 B2 C33 120.9(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
As2 C24 1.955(3) . ?
As2 C27 1.953(3) . ?
As2 C32 1.970(3) . ?
As1 C1 1.957(3) . ?
As1 C9 1.971(3) . ?
As1 C4 1.952(3) . ?
S1 C6 1.702(3) . ?
S1 C5 1.726(3) . ?
S3 C29 1.705(3) . ?
S3 C28 1.720(3) . ?
S2 C7 1.726(3) . ?
S2 C8 1.708(3) . ?
S4 C31 1.705(3) . ?
S4 C30 1.721(3) . ?
C1 C2 1.461(4) . ?
C1 C5 1.362(4) . ?
C9 C11 1.406(4) . ?
C9 C15 1.399(4) . ?
C24 C25 1.457(4) . ?
C24 C28 1.362(4) . ?
C27 C26 1.458(4) . ?
C27 C30 1.373(4) . ?
C4 C3 1.452(4) . ?
C4 C7 1.369(4) . ?
C32 C34 1.388(4) . ?
C32 C38 1.399(4) . ?
C26 C31 1.371(4) . ?
C26 B2 1.539(5) . ?
C25 C29 1.393(4) . ?
C25 B2 1.539(5) . ?
C11 C12 1.382(4) . ?
C6 C2 1.380(4) . ?
C2 B1 1.549(4) . ?
C10 C16 1.415(4) . ?
C10 C20 1.410(4) . ?
C10 B1 1.577(4) . ?
C21 C16 1.508(4) . ?
C34 C35 1.391(4) . ?
C39 C33 1.404(4) . ?
C39 C44 1.515(4) . ?
C39 C40 1.397(4) . ?
C3 C8 1.379(4) . ?
C3 B1 1.546(5) . ?
C15 C14 1.388(4) . ?
C14 C13 1.384(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.398(4) . ?
C20 C23 1.515(4) . ?
C20 C19 1.390(4) . ?
C33 C43 1.415(4) . ?
C33 B2 1.587(4) . ?
C18 C19 1.391(4) . ?
C18 C22 1.510(4) . ?
C12 C13 1.390(5) . ?
C43 C42 1.387(4) . ?
C43 C46 1.518(4) . ?
C41 C40 1.400(4) . ?
C41 C42 1.388(4) . ?
C41 C45 1.514(4) . ?
C38 C37 1.388(4) . ?
C35 C36 1.397(5) . ?
C36 C37 1.377(5) . ?
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
-2.0031 2.0066 -1.0018 -0.1511 -0.0408 0.0026
2.0031 -2.0066 1.0018 0.1511 0.0408 -0.0026
-0.0055 -0.9957 -2.0117 0.0087 -0.1255 -0.0165
-0.9992 -0.0025 2.0096 -0.0086 0.0317 0.0851
-2.0077 -1.9987 1.0008 0.0131 -0.1483 0.1595
1.0012 1.0027 -2.0078 -0.0260 0.0149 -0.1132
-1.9996 2.0021 1.0081 -0.1252 0.0381 0.0472
-2.9406 4.7088 20.7352 0.0000 0.8944 0.4472
