#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:53:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714771.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_7714771
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             2022-05-30
_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                108.955(6)
_cell_angle_beta                 91.163(5)
_cell_angle_gamma                104.195(5)
_cell_formula_units_Z            4
_cell_length_a                   10.0361(6)
_cell_length_b                   12.8683(8)
_cell_length_c                   17.6889(11)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      31.3470
_cell_measurement_theta_min      2.8680
_cell_volume                     2082.1(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    -72.00 -46.00   0.10    3.00    --   30.00  54.00 -30.00  260
  2  ω      7.00  33.00   0.10    3.00    --   30.00  54.00 -30.00  260
  3  ω    -74.00 109.00   0.10    3.00    --   30.00  54.00  90.00 1830
  4  ω    -72.00  34.00   0.10    3.00    --   30.00  54.00-150.00 1060
;
_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      0.0006684000
_diffrn_orient_matrix_UB_12      -0.0481764000
_diffrn_orient_matrix_UB_13      0.0110364000
_diffrn_orient_matrix_UB_21      -0.0558673000
_diffrn_orient_matrix_UB_22      0.0085017000
_diffrn_orient_matrix_UB_23      0.0230597000
_diffrn_orient_matrix_UB_31      -0.0475063000
_diffrn_orient_matrix_UB_32      -0.0355337000
_diffrn_orient_matrix_UB_33      -0.0341414000
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12785
_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         2.442
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.877
_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    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.119
_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     493
_refine_ls_number_reflns         8505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0459
_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)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6642
_reflns_number_total             8505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03798c2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7714770--7714783.cif.'
_cod_database_code               7714771
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHSAsB
_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   0.852
_shelx_estimated_absorpt_t_min   0.448
_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:
 C30(H30), C28(H28), C38(H38), C19(H19), C34(H34), C29(H29), C6(H6), C37(H37),
 C42(H42), C31(H31), C40(H40), C7(H7), C11(H11), C13(H13), C5(H5), C8(H8),
 C14(H14), C12(H12), C15(H15), C17(H17), C36(H36), C35(H35)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C45(H45A,H45B,H45C)
;
_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 1.800
_oxdiff_exptl_absorpt_empirical_full_min 0.665
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 1.07901(4) 0.13053(3) 0.13007(2) 0.01787(11) Uani 1 1 d . . . . .
As1 As 0.40858(4) 0.86548(3) 0.55996(2) 0.01982(11) Uani 1 1 d . . . . .
S3 S 0.80781(10) -0.07583(7) 0.08598(5) 0.0231(2) Uani 1 1 d . . . . .
S4 S 1.24966(10) 0.36756(8) 0.12095(6) 0.0257(2) Uani 1 1 d . . . . .
S1 S 0.68007(11) 1.07171(8) 0.61591(5) 0.0251(2) Uani 1 1 d . . . . .
S2 S 0.24157(10) 0.61983(8) 0.44547(6) 0.0282(2) Uani 1 1 d . . . . .
C32 C 1.0379(3) 0.1892(3) 0.24201(19) 0.0172(7) Uani 1 1 d . . . . .
C24 C 0.8903(4) 0.0553(3) 0.08012(19) 0.0180(7) Uani 1 1 d . . . . .
C25 C 0.8079(3) 0.0904(3) 0.03410(19) 0.0155(7) Uani 1 1 d . . . . .
C26 C 0.9999(4) 0.2825(3) 0.0497(2) 0.0185(7) Uani 1 1 d . . . . .
C4 C 0.3966(4) 0.7246(3) 0.4723(2) 0.0208(8) Uani 1 1 d . . . . .
C27 C 1.0952(4) 0.2637(3) 0.09831(19) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.6838(4) 0.8958(3) 0.4927(2) 0.0191(7) Uani 1 1 d . . . . .
C16 C 0.8037(4) 0.7901(3) 0.3145(2) 0.0205(8) Uani 1 1 d . . . . .
C30 C 1.0608(4) 0.3844(3) 0.0312(2) 0.0225(8) Uani 1 1 d . . . . .
H30 H 1.012659 0.411008 -0.002314 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6778(4) 0.0062(3) 0.0046(2) 0.0204(7) Uani 1 1 d . . . . .
H28 H 0.608253 0.015066 -0.028228 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7500(4) 0.7357(3) 0.3695(2) 0.0190(7) Uani 1 1 d . . . . .
C9 C 0.4507(4) 0.8231(3) 0.6535(2) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.4919(4) 0.6992(3) 0.4180(2) 0.0204(8) Uani 1 1 d . . . . .
C38 C 0.9623(4) 0.2685(3) 0.2688(2) 0.0264(8) Uani 1 1 d . . . . .
H38 H 0.929987 0.299660 0.232410 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7001(4) 0.1962(3) -0.1053(2) 0.0199(7) Uani 1 1 d . . . . .
C20 C 0.8019(4) 0.6440(3) 0.3738(2) 0.0225(8) Uani 1 1 d . . . . .
C1 C 0.5982(4) 0.9363(3) 0.54984(19) 0.0189(7) Uani 1 1 d . . . . .
C33 C 0.7400(4) 0.2451(3) -0.0213(2) 0.0180(7) Uani 1 1 d . . . . .
C43 C 0.6766(4) 0.3257(3) 0.0252(2) 0.0194(7) Uani 1 1 d . . . . .
C19 C 0.9037(4) 0.6128(3) 0.3262(2) 0.0239(8) Uani 1 1 d . . . . .
H19 H 0.938988 0.552816 0.330952 0.029 Uiso 1 1 calc R U . . .
C34 C 1.0864(4) 0.1454(4) 0.2959(2) 0.0306(9) Uani 1 1 d . . . . .
H34 H 1.139015 0.091507 0.278243 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6618(4) -0.0872(3) 0.0273(2) 0.0230(8) Uani 1 1 d . . . . .
H29 H 0.581558 -0.149803 0.012947 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8298(4) 1.0750(3) 0.5702(2) 0.0254(8) Uani 1 1 d . . . . .
H6 H 0.910960 1.136788 0.587183 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9333(4) 0.3031(4) 0.3488(2) 0.0307(9) Uani 1 1 d . . . . .
H37 H 0.880918 0.357156 0.366841 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5721(4) 0.3536(3) -0.0109(2) 0.0198(7) Uani 1 1 d . . . . .
H42 H 0.526231 0.405496 0.021712 0.024 Uiso 1 1 calc R U . . .
C31 C 1.1913(4) 0.4385(3) 0.0653(2) 0.0286(9) Uani 1 1 d . . . . .
H31 H 1.244469 0.506935 0.059501 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5987(4) 0.2288(3) -0.1400(2) 0.0223(8) Uani 1 1 d . . . . .
H40 H 0.574000 0.196842 -0.196546 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4330(4) 0.5911(3) 0.3548(2) 0.0253(8) Uani 1 1 d . . . . .
H7 H 0.482483 0.559058 0.312031 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4034(4) 0.8767(3) 0.7246(2) 0.0276(9) Uani 1 1 d . . . . .
H11 H 0.347917 0.927135 0.725555 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5150(4) 0.7837(3) 0.7936(2) 0.0296(9) Uani 1 1 d . . . . .
H13 H 0.538165 0.770783 0.841547 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7514(4) 0.8882(3) 0.3062(2) 0.0275(9) Uani 1 1 d . . . . .
H21A H 0.654553 0.877237 0.317280 0.041 Uiso 1 1 calc R U . . .
H21B H 0.758545 0.889803 0.251432 0.041 Uiso 1 1 calc R U . . .
H21C H 0.807378 0.960449 0.344663 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8169(4) 0.9778(3) 0.5068(2) 0.0224(8) Uani 1 1 d . . . . .
H5 H 0.889442 0.964841 0.474273 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5329(4) 0.3071(3) -0.0939(2) 0.0228(8) Uani 1 1 d . . . . .
C44 C 0.7672(4) 0.1090(3) -0.1575(2) 0.0270(9) Uani 1 1 d . . . . .
H44A H 0.864878 0.128413 -0.137000 0.040 Uiso 1 1 calc R U . . .
H44B H 0.760147 0.108716 -0.212866 0.040 Uiso 1 1 calc R U . . .
H44C H 0.720199 0.033228 -0.156326 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3018(4) 0.5396(3) 0.3618(2) 0.0320(9) Uani 1 1 d . . . . .
H8 H 0.249236 0.468179 0.325226 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5604(4) 0.7283(3) 0.7225(2) 0.0309(9) Uani 1 1 d . . . . .
H14 H 0.613708 0.676347 0.721672 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4360(4) 0.8577(4) 0.7951(2) 0.0318(9) Uani 1 1 d . . . . .
H12 H 0.403865 0.895693 0.843938 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5293(4) 0.7473(3) 0.6520(2) 0.0287(9) Uani 1 1 d . . . . .
H15 H 0.561376 0.709000 0.603253 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9561(4) 0.6660(3) 0.2719(2) 0.0246(8) Uani 1 1 d . . . . .
C46 C 0.7205(4) 0.3852(3) 0.1153(2) 0.0263(8) Uani 1 1 d . . . . .
H46A H 0.735592 0.329642 0.139216 0.039 Uiso 1 1 calc R U . . .
H46B H 0.647754 0.418480 0.140645 0.039 Uiso 1 1 calc R U . . .
H46C H 0.806392 0.445619 0.123716 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9016(4) 0.7542(3) 0.2667(2) 0.0221(8) Uani 1 1 d . . . . .
H17 H 0.933209 0.790367 0.228886 0.026 Uiso 1 1 calc R U . . .
C36 C 0.9819(4) 0.2575(4) 0.4017(2) 0.0322(9) Uani 1 1 d . . . . .
H36 H 0.962089 0.280070 0.456016 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7488(4) 0.5806(3) 0.4307(2) 0.0308(9) Uani 1 1 d . . . . .
H23A H 0.727048 0.633668 0.479665 0.046 Uiso 1 1 calc R U . . .
H23B H 0.819912 0.547627 0.444759 0.046 Uiso 1 1 calc R U . . .
H23C H 0.665224 0.519550 0.404480 0.046 Uiso 1 1 calc R U . . .
C35 C 1.0584(5) 0.1800(4) 0.3756(2) 0.0384(11) Uani 1 1 d . . . . .
H35 H 1.092304 0.149990 0.412160 0.046 Uiso 1 1 calc R U . . .
B2 B 0.8522(4) 0.2061(3) 0.0202(2) 0.0170(8) Uani 1 1 d . . . . .
C22 C 1.0678(4) 0.6312(4) 0.2221(3) 0.0364(10) Uani 1 1 d . . . . .
H22A H 1.158546 0.674537 0.252077 0.055 Uiso 1 1 calc R U . . .
H22B H 1.060203 0.646753 0.171746 0.055 Uiso 1 1 calc R U . . .
H22C H 1.057533 0.549516 0.210063 0.055 Uiso 1 1 calc R U . . .
C45 C 0.4227(4) 0.3416(3) -0.1320(3) 0.0405(12) Uani 1 1 d . . . . .
H45A H 0.355998 0.360650 -0.093565 0.061 Uiso 1 1 calc R U . . .
H45B H 0.374952 0.278361 -0.180169 0.061 Uiso 1 1 calc R U . . .
H45C H 0.465577 0.408252 -0.146879 0.061 Uiso 1 1 calc R U . . .
B1 B 0.6404(4) 0.7766(3) 0.4263(2) 0.0182(8) 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
0 1 -1 0.0619
0 -1 1 0.0326
0 -1 -2 0.0452
0 1 2 0.0380
-2 1 0 0.2229
2 -1 0 0.2724
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 98.08(14) . . ?
C27 As2 C32 100.83(13) . . ?
C27 As2 C24 95.18(14) . . ?
C4 As1 C9 101.12(14) . . ?
C1 As1 C4 94.84(15) . . ?
C1 As1 C9 96.19(14) . . ?
C24 S3 C29 92.67(17) . . ?
C27 S4 C31 92.06(18) . . ?
C6 S1 C1 92.57(17) . . ?
C8 S2 C4 92.18(19) . . ?
C38 C32 As2 124.0(2) . . ?
C38 C32 C34 119.2(3) . . ?
C34 C32 As2 116.8(3) . . ?
S3 C24 As2 119.82(18) . . ?
C25 C24 As2 128.5(2) . . ?
C25 C24 S3 111.6(3) . . ?
C24 C25 C28 110.4(3) . . ?
C24 C25 B2 123.6(3) . . ?
C28 C25 B2 126.0(3) . . ?
C27 C26 C30 109.8(3) . . ?
C27 C26 B2 124.8(3) . . ?
C30 C26 B2 125.4(3) . . ?
S2 C4 As1 119.0(2) . . ?
C3 C4 As1 128.6(3) . . ?
C3 C4 S2 111.7(3) . . ?
S4 C27 As2 119.57(18) . . ?
C26 C27 As2 127.7(3) . . ?
C26 C27 S4 112.3(3) . . ?
C1 C2 C5 110.6(3) . . ?
C1 C2 B1 123.4(3) . . ?
C5 C2 B1 126.0(3) . . ?
C10 C16 C21 120.2(3) . . ?
C17 C16 C10 120.8(3) . . ?
C17 C16 C21 119.0(3) . . ?
C31 C30 C26 114.5(3) . . ?
C29 C28 C25 114.8(3) . . ?
C16 C10 C20 117.6(3) . . ?
C16 C10 B1 121.9(3) . . ?
C20 C10 B1 120.5(3) . . ?
C11 C9 As1 116.8(2) . . ?
C11 C9 C15 119.4(3) . . ?
C15 C9 As1 123.7(3) . . ?
C4 C3 C7 110.4(3) . . ?
C4 C3 B1 123.7(3) . . ?
C7 C3 B1 125.9(3) . . ?
C32 C38 C37 120.6(3) . . ?
C33 C39 C44 120.4(3) . . ?
C40 C39 C33 119.8(3) . . ?
C40 C39 C44 119.9(3) . . ?
C10 C20 C23 120.9(3) . . ?
C19 C20 C10 119.8(3) . . ?
C19 C20 C23 119.4(3) . . ?
S1 C1 As1 119.56(19) . . ?
C2 C1 As1 129.1(3) . . ?
C2 C1 S1 111.3(3) . . ?
C39 C33 B2 120.7(3) . . ?
C43 C33 C39 119.1(3) . . ?
C43 C33 B2 120.2(3) . . ?
C33 C43 C46 121.2(3) . . ?
C42 C43 C33 119.7(3) . . ?
C42 C43 C46 119.0(3) . . ?
C20 C19 C18 122.6(3) . . ?
C32 C34 C35 120.3(3) . . ?
C28 C29 S3 110.4(3) . . ?
C5 C6 S1 111.1(3) . . ?
C36 C37 C38 119.2(3) . . ?
C43 C42 C41 121.8(3) . . ?
C30 C31 S4 111.3(3) . . ?
C41 C40 C39 121.5(3) . . ?
C8 C7 C3 114.4(3) . . ?
C9 C11 C12 120.8(3) . . ?
C12 C13 C14 119.9(3) . . ?
C6 C5 C2 114.5(4) . . ?
C42 C41 C45 120.8(3) . . ?
C40 C41 C42 118.0(3) . . ?
C40 C41 C45 121.2(3) . . ?
C7 C8 S2 111.4(3) . . ?
C13 C14 C15 120.9(3) . . ?
C13 C12 C11 119.6(4) . . ?
C9 C15 C14 119.3(3) . . ?
C19 C18 C17 117.0(3) . . ?
C19 C18 C22 121.2(3) . . ?
C17 C18 C22 121.8(4) . . ?
C16 C17 C18 122.2(3) . . ?
C35 C36 C37 120.3(3) . . ?
C36 C35 C34 120.3(4) . . ?
C25 B2 C33 118.6(3) . . ?
C26 B2 C25 119.6(3) . . ?
C26 B2 C33 121.7(3) . . ?
C2 B1 C10 119.0(3) . . ?
C3 B1 C2 119.7(3) . . ?
C3 B1 C10 121.3(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 C32 1.969(3) . ?
As2 C24 1.945(4) . ?
As2 C27 1.943(3) . ?
As1 C4 1.940(4) . ?
As1 C9 1.971(3) . ?
As1 C1 1.937(4) . ?
S3 C24 1.724(3) . ?
S3 C29 1.726(4) . ?
S4 C27 1.720(4) . ?
S4 C31 1.722(4) . ?
S1 C1 1.736(4) . ?
S1 C6 1.718(4) . ?
S2 C4 1.729(4) . ?
S2 C8 1.724(4) . ?
C32 C38 1.386(5) . ?
C32 C34 1.388(5) . ?
C24 C25 1.395(4) . ?
C25 C28 1.436(5) . ?
C25 B2 1.547(5) . ?
C26 C27 1.389(5) . ?
C26 C30 1.447(5) . ?
C26 B2 1.535(5) . ?
C4 C3 1.390(5) . ?
C2 C1 1.394(5) . ?
C2 C5 1.443(5) . ?
C2 B1 1.551(5) . ?
C16 C10 1.416(5) . ?
C16 C21 1.528(5) . ?
C16 C17 1.377(5) . ?
C30 C31 1.347(5) . ?
C28 C29 1.362(5) . ?
C10 C20 1.425(5) . ?
C10 B1 1.575(5) . ?
C9 C11 1.381(5) . ?
C9 C15 1.390(5) . ?
C3 C7 1.447(5) . ?
C3 B1 1.551(6) . ?
C38 C37 1.400(5) . ?
C39 C33 1.418(5) . ?
C39 C40 1.393(5) . ?
C39 C44 1.513(5) . ?
C20 C19 1.390(5) . ?
C20 C23 1.518(5) . ?
C33 C43 1.394(5) . ?
C33 B2 1.594(5) . ?
C43 C42 1.394(5) . ?
C43 C46 1.527(5) . ?
C19 C18 1.394(5) . ?
C34 C35 1.391(5) . ?
C6 C5 1.359(5) . ?
C37 C36 1.391(5) . ?
C42 C41 1.400(5) . ?
C40 C41 1.390(5) . ?
C7 C8 1.349(6) . ?
C11 C12 1.394(5) . ?
C13 C14 1.378(5) . ?
C13 C12 1.375(5) . ?
C41 C45 1.509(5) . ?
C14 C15 1.392(5) . ?
C18 C17 1.402(5) . ?
C18 C22 1.504(5) . ?
C36 C35 1.374(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
0.0001 1.0005 -1.0010 -0.0592 -0.0146 -0.0014
-0.0001 -1.0005 1.0010 0.0592 0.0146 0.0014
-0.0069 -0.9897 -2.0076 0.0255 -0.0543 0.1040
-0.0038 1.0019 1.9955 -0.0262 0.0547 -0.1036
-1.9989 1.0005 -0.0032 -0.0496 0.1201 0.0595
1.9989 -1.0005 0.0032 0.0496 -0.1201 -0.0595
