# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2303714'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 As B'
_chemical_formula_sum            'C27 H24 As B'
_chemical_formula_weight         434.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBAs
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0332(9)
_cell_length_b                   11.5594(15)
_cell_length_c                   12.589(2)
_cell_angle_alpha                114.397(15)
_cell_angle_beta                 91.526(11)
_cell_angle_gamma                112.134(11)
_cell_volume                     1082.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.4480
_cell_measurement_theta_min      2.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.2111
1 -1 0 0.2008
0 0 1 0.1106
0 0 -1 0.0134
-1 15 -4 0.1999
-1 -14 4 0.2149

_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.124
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
-0.9994 1.0007 -0.4831 0.0803 0.0222 0.0253
0.9994 -1.0007 0.4831 -0.0803 -0.0222 -0.0253
-0.0003 -0.0003 1.0005 -0.0314 0.0531 0.0146
0.0003 0.0003 -1.0005 0.0314 -0.0531 -0.0146
-0.7030 15.0512 -4.4482 0.1041 0.0464 0.9935
-0.7393 -14.3039 4.2494 0.0000 0.0000 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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  35.00   1.00    2.50    --   30.00  54.00 150.00  107
  2  ω    -71.00 -45.00   1.00    2.50    --   30.00  54.00 -90.00   26
  3  ω      6.00  33.00   1.00    2.50    --   30.00  54.00 -90.00   27
  4  ω    -69.00 115.00   1.00    2.50    --   30.00  54.00  30.00  184
  5  ω     33.00  60.00   1.00    2.50    --   30.00  54.00-120.00   27
  6  ω    -56.00 -30.00   1.00    2.50    --   30.00  54.00-120.00   26
;
_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      -0.0708195000
_diffrn_orient_matrix_UB_12      -0.0056575000
_diffrn_orient_matrix_UB_13      -0.0313643000
_diffrn_orient_matrix_UB_21      -0.0304796000
_diffrn_orient_matrix_UB_22      0.0173420000
_diffrn_orient_matrix_UB_23      0.0530729000
_diffrn_orient_matrix_UB_31      0.0399141000
_diffrn_orient_matrix_UB_32      0.0722030000
_diffrn_orient_matrix_UB_33      0.0146586000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4242
_reflns_number_total             5914
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5306(8)
 0.4694(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C5(H5), C18(H18), C8(H8), C12(H12), C11(H11), C7(H7),
 C9(H9), C14(H14), C21(H21), C23(H23), C10(H10), C15(H15), C16(H16)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71896(6) 0.87544(5) 0.95415(4) 0.01857(12) Uani 1 1 d . . . . .
C6 C 1.0922(5) 0.7540(4) 0.9811(3) 0.0191(10) Uani 1 1 d . . . . .
H6 H 1.141732 0.742298 1.041191 0.023 Uiso 1 1 calc R U . . .
C1 C 0.8923(4) 0.8133(4) 0.9125(3) 0.0143(9) Uani 1 1 d . . . . .
C13 C 0.5463(4) 0.6910(4) 0.9191(3) 0.0131(9) Uani 1 1 d . . . . .
C3 C 0.7163(4) 0.8397(4) 0.7052(3) 0.0157(9) Uani 1 1 d . . . . .
C17 C 0.3351(5) 0.5479(4) 0.9837(4) 0.0265(11) Uani 1 1 d . . . . .
H17 H 0.278926 0.538484 1.044494 0.032 Uiso 1 1 calc R U . . .
C20 C 1.0631(4) 0.8891(4) 0.5763(3) 0.0145(9) Uani 1 1 d . . . . .
C4 C 0.6478(5) 0.8761(4) 0.8078(3) 0.0168(10) Uani 1 1 d . . . . .
C2 C 0.9400(4) 0.7854(4) 0.8022(3) 0.0131(9) Uani 1 1 d . . . . .
C5 C 0.9686(4) 0.8003(4) 1.0009(3) 0.0176(10) Uani 1 1 d . . . . .
H5 H 0.936618 0.822844 1.075567 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4620(5) 0.6774(4) 1.0070(3) 0.0213(10) Uani 1 1 d . . . . .
H18 H 0.490427 0.756012 1.083194 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9408(5) 0.7756(4) 0.5854(3) 0.0155(10) Uani 1 1 d . . . . .
C8 C 1.0690(5) 0.7429(4) 0.7880(3) 0.0175(10) Uani 1 1 d . . . . .
H8 H 1.106982 0.725624 0.715784 0.021 Uiso 1 1 calc R U . . .
C12 C 0.6449(5) 0.8398(4) 0.6050(3) 0.0206(10) Uani 1 1 d . . . . .
H12 H 0.689369 0.816295 0.535588 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5141(5) 0.8721(4) 0.6022(4) 0.0256(11) Uani 1 1 d . . . . .
H11 H 0.467382 0.868434 0.531758 0.031 Uiso 1 1 calc R U . . .
C7 C 1.1422(5) 0.7256(4) 0.8749(3) 0.0171(10) Uani 1 1 d . . . . .
H7 H 1.226309 0.694183 0.861068 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5183(5) 0.9127(4) 0.8054(4) 0.0211(10) Uani 1 1 d . . . . .
H9 H 0.475084 0.940085 0.874978 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5016(5) 0.5752(4) 0.8077(4) 0.0235(10) Uani 1 1 d . . . . .
H14 H 0.558215 0.583350 0.746754 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0908(5) 0.7311(5) 0.3867(4) 0.0235(11) Uani 1 1 d . . . . .
C21 C 1.1359(5) 0.8651(4) 0.4782(3) 0.0226(10) Uani 1 1 d . . . . .
H21 H 1.218657 0.942515 0.473847 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9688(5) 0.6212(4) 0.3953(3) 0.0261(11) Uani 1 1 d . . . . .
H23 H 0.935094 0.528765 0.332559 0.031 Uiso 1 1 calc R U . . .
B1 B 0.8641(6) 0.8007(5) 0.6994(4) 0.0147(11) Uani 1 1 d . . . . .
C24 C 0.8933(5) 0.6404(4) 0.4919(3) 0.0181(10) Uani 1 1 d . . . . .
C25 C 1.1189(5) 1.0371(4) 0.6748(3) 0.0239(11) Uani 1 1 d . . . . .
H25A H 1.027701 1.064132 0.680209 0.036 Uiso 1 1 calc R U . . .
H25B H 1.209417 1.101486 0.657067 0.036 Uiso 1 1 calc R U . . .
H25C H 1.155799 1.041652 0.750896 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4507(5) 0.9104(4) 0.7045(4) 0.0261(11) Uani 1 1 d . . . . .
H10 H 0.361364 0.934892 0.704754 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3754(5) 0.4482(4) 0.7849(4) 0.0286(11) Uani 1 1 d . . . . .
H15 H 0.345397 0.369601 0.708567 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7601(5) 0.5158(4) 0.4963(3) 0.0303(12) Uani 1 1 d . . . . .
H27A H 0.800861 0.498440 0.558614 0.046 Uiso 1 1 calc R U . . .
H27B H 0.728391 0.432683 0.418841 0.046 Uiso 1 1 calc R U . . .
H27C H 0.664879 0.535599 0.514442 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2923(5) 0.4355(4) 0.8737(4) 0.0277(11) Uani 1 1 d . . . . .
H16 H 0.205384 0.348226 0.857771 0.033 Uiso 1 1 calc R U . . .
C26 C 1.1728(5) 0.7069(5) 0.2815(4) 0.0411(14) Uani 1 1 d . . . . .
H26A H 1.225177 0.794711 0.275754 0.062 Uiso 1 1 calc R U . . .
H26B H 1.090724 0.635180 0.207924 0.062 Uiso 1 1 calc R U . . .
H26C H 1.255737 0.675015 0.292518 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.955(4) . ?
As1 C13 1.963(4) . ?
As1 C4 1.939(4) . ?
C6 C5 1.397(5) . ?
C6 C7 1.371(5) . ?
C1 C2 1.408(5) . ?
C1 C5 1.383(5) . ?
C13 C18 1.388(5) . ?
C13 C14 1.391(5) . ?
C3 C4 1.421(5) . ?
C3 C12 1.402(5) . ?
C3 B1 1.557(6) . ?
C17 C18 1.402(5) . ?
C17 C16 1.364(5) . ?
C20 C19 1.412(5) . ?
C20 C21 1.390(5) . ?
C20 C25 1.511(5) . ?
C4 C9 1.390(5) . ?
C2 C8 1.414(5) . ?
C2 B1 1.553(6) . ?
C19 B1 1.576(6) . ?
C19 C24 1.400(5) . ?
C8 C7 1.385(5) . ?
C12 C11 1.371(5) . ?
C11 C10 1.393(6) . ?
C9 C10 1.380(5) . ?
C14 C15 1.382(5) . ?
C22 C21 1.385(5) . ?
C22 C23 1.379(5) . ?
C22 C26 1.512(5) . ?
C23 C24 1.389(5) . ?
C24 C27 1.513(5) . ?
C15 C16 1.390(5) . ?

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
C1 As1 C13 96.58(15) . . ?
C4 As1 C1 100.66(16) . . ?
C4 As1 C13 96.32(15) . . ?
C7 C6 C5 120.0(4) . . ?
C2 C1 As1 123.6(3) . . ?
C5 C1 As1 114.9(3) . . ?
C5 C1 C2 121.5(4) . . ?
C18 C13 As1 118.8(3) . . ?
C18 C13 C14 119.1(4) . . ?
C14 C13 As1 122.1(3) . . ?
C4 C3 B1 123.5(3) . . ?
C12 C3 C4 117.1(4) . . ?
C12 C3 B1 119.3(4) . . ?
C16 C17 C18 120.0(4) . . ?
C19 C20 C25 120.2(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 C25 119.6(3) . . ?
C3 C4 As1 124.7(3) . . ?
C9 C4 As1 116.1(3) . . ?
C9 C4 C3 119.3(4) . . ?
C1 C2 C8 115.9(3) . . ?
C1 C2 B1 124.9(4) . . ?
C8 C2 B1 119.2(3) . . ?
C1 C5 C6 120.3(3) . . ?
C13 C18 C17 120.2(4) . . ?
C20 C19 B1 120.7(3) . . ?
C24 C19 C20 118.1(4) . . ?
C24 C19 B1 121.2(3) . . ?
C7 C8 C2 122.7(4) . . ?
C11 C12 C3 123.1(4) . . ?
C12 C11 C10 118.9(4) . . ?
C6 C7 C8 119.5(4) . . ?
C10 C9 C4 121.8(4) . . ?
C15 C14 C13 120.4(4) . . ?
C21 C22 C26 120.9(4) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C26 121.5(4) . . ?
C22 C21 C20 121.7(4) . . ?
C22 C23 C24 122.6(4) . . ?
C3 B1 C19 119.3(4) . . ?
C2 B1 C3 122.4(4) . . ?
C2 B1 C19 118.2(4) . . ?
C19 C24 C27 120.0(4) . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 C27 120.2(4) . . ?
C9 C10 C11 119.7(4) . . ?
C14 C15 C16 120.1(4) . . ?
C17 C16 C15 120.3(4) . . ?


_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 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.776
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5306(8) 1726 5799 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4694(8) 1717 5799 nmt -1.0002 -0.0007 -0.0017 0.0015 -0.9990 0.0025 0.5912
1.0730 0.9997

_twin_special_details            
;
Component 2 rotated by -179.9989° 
around [-0.00 0.00 1.00] (reciprocal) or [0.25 0.46 0.85] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 2303716'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSAsB
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0361(6)
_cell_length_b                   12.8683(8)
_cell_length_c                   17.6889(11)
_cell_angle_alpha                108.955(6)
_cell_angle_beta                 91.163(5)
_cell_angle_gamma                104.195(5)
_cell_volume                     2082.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      31.3470
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.448
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
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

_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.085
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6642
_reflns_number_total             8505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e@173k
_database_code_depnum_ccdc_archive 'CCDC 2303719'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSAsB
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0015(8)
_cell_length_b                   20.0469(10)
_cell_length_c                   8.4791(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.771(7)
_cell_angle_gamma                90
_cell_volume                     2116.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3250
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.5060
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.848
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.1240
-2 -1 0 0.2109
-2 -1 2 0.1771
0 0 -1 0.2641
0 1 0 0.1108
0 -1 0 0.1726

_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.283
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
1.9999 1.0001 -0.0002 0.0194 0.1148 0.0262
-1.9999 -1.0001 0.0002 -0.0194 -0.1148 -0.0262
-1.9997 -0.9996 2.0003 -0.0172 -0.1047 0.1483
-0.0001 -0.0002 -1.0000 -0.0011 -0.0050 -0.0872
-0.0001 1.0000 -0.0001 -0.0314 0.0163 -0.0006
0.0001 -1.0000 0.0001 0.0314 -0.0163 0.0006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8427
_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         2.609
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -14.00  29.00   0.50    1.00    --   30.00  54.00 -30.00   86
  2  ω    -68.00 114.00   0.50    1.00    --   30.00  54.00-120.00  364
;
_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      0.0253958000
_diffrn_orient_matrix_UB_12      -0.0313967000
_diffrn_orient_matrix_UB_13      0.0010848000
_diffrn_orient_matrix_UB_21      0.0492261000
_diffrn_orient_matrix_UB_22      0.0163215000
_diffrn_orient_matrix_UB_23      0.0050205000
_diffrn_orient_matrix_UB_31      0.0133727000
_diffrn_orient_matrix_UB_32      -0.0005536000
_diffrn_orient_matrix_UB_33      0.0872186000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3406
_reflns_number_total             4324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_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     247
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_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:
 C7(H7), C10(H10), C14(H14), C5(H5), C8(H8), C11(H11), C13(H13), C6(H6),
 C12(H12), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58446(2) 0.58596(2) 0.12554(3) 0.02133(8) Uani 1 1 d . . . . .
S2 S 0.55082(5) 0.39245(3) 0.36641(8) 0.02975(16) Uani 1 1 d . . . . .
S1 S 0.86773(5) 0.47623(3) 0.06450(9) 0.03443(18) Uani 1 1 d . . . . .
C9 C 0.64921(18) 0.63889(11) 0.3258(3) 0.0211(5) Uani 1 1 d . . . . .
C4 C 0.54833(19) 0.50736(11) 0.2334(3) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.71501(18) 0.55262(11) 0.0880(3) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.75850(19) 0.48991(11) 0.1387(3) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.44960(19) 0.50108(12) 0.2721(3) 0.0249(6) Uani 1 1 d . . . . .
H7 H 0.395865 0.534722 0.250314 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5848(2) 0.68746(11) 0.3675(3) 0.0273(6) Uani 1 1 d . . . . .
H10 H 0.513237 0.693898 0.300138 0.033 Uiso 1 1 calc R U . . .
C3 C 0.61394(19) 0.45127(11) 0.2770(3) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.7541(2) 0.63064(12) 0.4257(3) 0.0278(6) Uani 1 1 d . . . . .
H14 H 0.798984 0.597836 0.398668 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7710(2) 0.58778(11) -0.0058(3) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.752078 0.631367 -0.048155 0.033 Uiso 1 1 calc R U . . .
C8 C 0.44045(19) 0.44145(12) 0.3441(3) 0.0287(6) Uani 1 1 d . . . . .
H8 H 0.379671 0.428696 0.377883 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6249(2) 0.72645(12) 0.5071(3) 0.0351(7) Uani 1 1 d . . . . .
H11 H 0.580337 0.759272 0.534924 0.042 Uiso 1 1 calc R U . . .
C15 C 0.79081(19) 0.37339(11) 0.3094(3) 0.0262(6) Uani 1 1 d . . . . .
C19 C 0.7710(2) 0.31229(11) 0.2244(3) 0.0288(6) Uani 1 1 d . . . . .
C13 C 0.7935(2) 0.67021(12) 0.5647(3) 0.0334(6) Uani 1 1 d . . . . .
H13 H 0.865279 0.664463 0.631986 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8554(2) 0.55250(13) -0.0290(4) 0.0356(7) Uani 1 1 d . . . . .
H6 H 0.901439 0.568401 -0.089709 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7286(2) 0.71790(12) 0.6056(3) 0.0368(7) Uani 1 1 d . . . . .
H12 H 0.755548 0.744636 0.701128 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9212(2) 0.26136(14) 0.4292(4) 0.0378(7) Uani 1 1 d . . . . .
C18 C 0.8360(2) 0.25730(12) 0.2872(4) 0.0346(7) Uani 1 1 d . . . . .
H18 H 0.821162 0.215887 0.230735 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8761(2) 0.37743(13) 0.4558(3) 0.0332(6) Uani 1 1 d . . . . .
C17 C 0.9408(2) 0.32173(14) 0.5108(4) 0.0379(7) Uani 1 1 d . . . . .
H17 H 0.999933 0.325433 0.607222 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6818(2) 0.30534(13) 0.0656(4) 0.0443(8) Uani 1 1 d . . . . .
H22A H 0.612927 0.316079 0.085163 0.066 Uiso 1 1 calc R U . . .
H22B H 0.679908 0.259414 0.025336 0.066 Uiso 1 1 calc R U . . .
H22C H 0.694545 0.336023 -0.016713 0.066 Uiso 1 1 calc R U . . .
B1 B 0.7208(2) 0.43778(13) 0.2430(3) 0.0238(6) Uani 1 1 d . . . . .
C20 C 0.8960(3) 0.44104(14) 0.5561(4) 0.0506(9) Uani 1 1 d . . . . .
H20A H 0.896571 0.479017 0.483557 0.076 Uiso 1 1 calc R U . . .
H20B H 0.965430 0.438129 0.640741 0.076 Uiso 1 1 calc R U . . .
H20C H 0.838768 0.447193 0.608845 0.076 Uiso 1 1 calc R U . . .
C21 C 0.9907(3) 0.20058(14) 0.4955(4) 0.0551(9) Uani 1 1 d . . . . .
H21A H 0.981305 0.187599 0.601907 0.083 Uiso 1 1 calc R U . . .
H21B H 1.066349 0.211514 0.509780 0.083 Uiso 1 1 calc R U . . .
H21C H 0.969246 0.163540 0.417482 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 1.973(2) . ?
As1 C4 1.946(2) . ?
As1 C1 1.934(2) . ?
S2 C3 1.731(2) . ?
S2 C8 1.704(3) . ?
S1 C2 1.733(3) . ?
S1 C6 1.709(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.392(3) . ?
C4 C7 1.419(3) . ?
C4 C3 1.395(3) . ?
C1 C2 1.395(3) . ?
C1 C5 1.411(3) . ?
C2 B1 1.538(4) . ?
C7 C8 1.363(3) . ?
C10 C11 1.388(3) . ?
C3 B1 1.522(4) . ?
C14 C13 1.390(3) . ?
C5 C6 1.366(4) . ?
C11 C12 1.377(4) . ?
C15 C19 1.407(3) . ?
C15 C16 1.408(3) . ?
C15 B1 1.586(3) . ?
C19 C18 1.398(3) . ?
C19 C22 1.509(4) . ?
C13 C12 1.383(4) . ?
C23 C18 1.384(4) . ?
C23 C17 1.381(4) . ?
C23 C21 1.525(3) . ?
C16 C17 1.395(3) . ?
C16 C20 1.513(4) . ?

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
C4 As1 C9 97.58(9) . . ?
C1 As1 C9 98.67(9) . . ?
C1 As1 C4 98.04(10) . . ?
C8 S2 C3 92.82(12) . . ?
C6 S1 C2 92.86(12) . . ?
C10 C9 As1 117.09(17) . . ?
C14 C9 As1 124.02(18) . . ?
C14 C9 C10 118.9(2) . . ?
C7 C4 As1 122.51(17) . . ?
C3 C4 As1 124.41(19) . . ?
C3 C4 C7 113.1(2) . . ?
C2 C1 As1 123.88(18) . . ?
C2 C1 C5 113.2(2) . . ?
C5 C1 As1 122.69(17) . . ?
C1 C2 S1 109.40(18) . . ?
C1 C2 B1 128.5(2) . . ?
B1 C2 S1 122.14(17) . . ?
C8 C7 C4 112.5(2) . . ?
C11 C10 C9 120.3(2) . . ?
C4 C3 S2 109.52(18) . . ?
C4 C3 B1 127.9(2) . . ?
B1 C3 S2 122.39(17) . . ?
C13 C14 C9 120.3(2) . . ?
C6 C5 C1 112.9(2) . . ?
C7 C8 S2 112.07(19) . . ?
C12 C11 C10 120.5(2) . . ?
C19 C15 C16 118.9(2) . . ?
C19 C15 B1 121.7(2) . . ?
C16 C15 B1 119.4(2) . . ?
C15 C19 C22 121.2(2) . . ?
C18 C19 C15 119.4(2) . . ?
C18 C19 C22 119.5(2) . . ?
C12 C13 C14 120.3(2) . . ?
C5 C6 S1 111.6(2) . . ?
C11 C12 C13 119.7(2) . . ?
C18 C23 C21 121.0(3) . . ?
C17 C23 C18 118.2(2) . . ?
C17 C23 C21 120.8(3) . . ?
C23 C18 C19 122.0(3) . . ?
C15 C16 C20 120.5(2) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 C20 119.9(2) . . ?
C23 C17 C16 121.9(3) . . ?
C2 B1 C15 120.8(2) . . ?
C3 B1 C2 116.6(2) . . ?
C3 B1 C15 122.6(2) . . ?

_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3d
_database_code_depnum_ccdc_archive 'CCDC 2303717'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsSB
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0647(5)
_cell_length_b                   12.4943(7)
_cell_length_c                   16.6968(8)
_cell_angle_alpha                93.998(4)
_cell_angle_beta                 110.602(4)
_cell_angle_gamma                114.323(5)
_cell_volume                     2077.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      29.9330
_cell_measurement_theta_min      2.8430
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.608
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
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

_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.208
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6240
_reflns_number_total             8492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.013
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2303715'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H28 As B, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C35.50 H29 As B Cl'
_chemical_formula_weight         576.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBAsCl
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0750(5)
_cell_length_b                   16.3776(7)
_cell_length_c                   16.4079(8)
_cell_angle_alpha                86.788(4)
_cell_angle_beta                 75.613(4)
_cell_angle_gamma                74.804(4)
_cell_volume                     2781.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7504
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.0800
_cell_measurement_theta_min      2.7550
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1188
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0684
0 -1 0 0.0781
0 0 -1 0.0208
0 0 1 0.0300
-2 -1 0 0.4183
2 1 0 0.4444

_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
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
0.0019 1.4899 0.4941 -0.0276 -0.0649 0.0002
-0.0019 -1.4899 -0.4941 0.0276 0.0649 -0.0002
-0.0015 0.4929 -1.4911 0.0497 -0.0207 0.0446
0.0015 -0.4929 1.4911 -0.0497 0.0207 -0.0446
-1.9843 -0.9863 0.0073 -0.0991 0.0413 0.0761
1.9843 0.9863 -0.0073 0.0991 -0.0413 -0.0761

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20553
_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         26.373
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -74.00 107.00   0.10    4.50    --   30.00  54.00-180.00 1810
  2  ω     36.00  76.00   0.10    4.50    --   30.00  54.00  90.00  400
  3  ω     38.00 108.00   0.10    4.50    --   30.00  54.00  30.00  700
  4  ω     38.00  92.00   0.10    4.50    --   30.00  54.00-120.00  540
  5  ω    -48.00 -22.00   0.10    4.50    --   30.00  54.00-150.00  260
  6  ω    -74.00 -32.00   0.10    4.50    --   30.00  54.00  30.00  420
;
_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      0.0531899000
_diffrn_orient_matrix_UB_12      -0.0067974000
_diffrn_orient_matrix_UB_13      -0.0356280000
_diffrn_orient_matrix_UB_21      0.0007910000
_diffrn_orient_matrix_UB_22      -0.0434162000
_diffrn_orient_matrix_UB_23      -0.0005032000
_diffrn_orient_matrix_UB_31      -0.0430020000
_diffrn_orient_matrix_UB_32      0.0091112000
_diffrn_orient_matrix_UB_33      -0.0268686000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8569
_reflns_number_total             11366
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+1.7530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B2) = Uanis(C63)
Uanis(C21) = Uanis(As1)
3. Rigid body (RIGU) restrains
 As2, C36, C48, B2, C38, C39
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(H72A)=Sof(H72B)=Sof(Cl2B)=Sof(Cl1B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C72(H72C,H72D), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C40(H40), C22(H22), C47(H47), C5(H5), C49(H49), C58(H58), C62(H62),
 C51(H51), C13(H13), C67(H67), C45(H45), C12(H12), C53(H53), C54(H54), C59(H59),
  C20(H20), C60(H60), C65(H65), C61(H61), C26(H26), C52(H52), C7(H7), C44(H44),
 C42(H42), C23(H23), C16(H16), C10(H10), C25(H25), C15(H15), C18(H18), C43(H43),
  C9(H9), C8(H8), C24(H24), C17(H17), C31(H31), C29(H29)
5.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C70(H70A,H70B,H70C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23866(3) 0.43490(2) 1.36705(2) 0.01472(11) Uani 1 1 d . . . . .
As1 As 0.40232(4) 0.24301(2) 1.17348(2) 0.01864(11) Uani 1 1 d . . . . .
C57 C 0.2316(3) 0.4678(2) 1.4822(2) 0.0156(7) Uani 1 1 d . . . . .
C38 C 0.2804(3) 0.2625(2) 1.4344(2) 0.0143(7) Uani 1 1 d . . . . .
C50 C 0.0235(3) 0.2569(2) 1.4421(2) 0.0147(7) Uani 1 1 d . . . . .
C55 C 0.1075(3) 0.1904(2) 1.4751(2) 0.0128(7) Uani 1 1 d . . . . .
C36 C 0.4246(3) 0.3898(2) 1.3284(2) 0.0140(7) Uani 1 1 d . . . . .
C1 C 0.2802(3) 0.1821(2) 1.1587(2) 0.0170(7) Uani 1 1 d . . . . .
C48 C 0.4917(3) 0.3163(2) 1.3652(2) 0.0142(7) Uani 1 1 d . . . . .
C56 C 0.2337(3) 0.1950(2) 1.4696(2) 0.0145(7) Uani 1 1 d . . . . .
H56 H 0.289863 0.149501 1.491105 0.017 Uiso 1 1 calc R U . . .
C41 C 0.6206(4) 0.3987(2) 1.2282(2) 0.0166(7) Uani 1 1 d . . . . .
C40 C 0.4882(3) 0.4290(2) 1.2634(2) 0.0150(7) Uani 1 1 d . . . . .
H40 H 0.441501 0.478548 1.241005 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2658(4) 0.1658(2) 1.0773(2) 0.0185(8) Uani 1 1 d . . . . .
C22 C 0.1812(4) 0.3838(2) 1.1681(2) 0.0245(8) Uani 1 1 d . . . . .
H22 H 0.134245 0.349154 1.203900 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6898(3) 0.3265(2) 1.2635(2) 0.0152(7) Uani 1 1 d . . . . .
C39 C 0.1939(3) 0.3287(2) 1.4014(2) 0.0162(7) Uani 1 1 d . . . . .
C47 C 0.6225(3) 0.2881(2) 1.3327(2) 0.0157(7) Uani 1 1 d . . . . .
H47 H 0.669447 0.240766 1.357995 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2035(3) 0.1590(2) 1.2295(2) 0.0159(7) Uani 1 1 d . . . . .
H5 H 0.215352 0.169870 1.282813 0.019 Uiso 1 1 calc R U . . .
C49 C 0.0727(3) 0.3254(2) 1.4045(2) 0.0157(7) Uani 1 1 d . . . . .
H49 H 0.018595 0.370287 1.380801 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7196(4) 0.1732(2) 0.9175(2) 0.0211(8) Uani 1 1 d . . . . .
C64 C 0.5581(3) 0.1140(2) 1.4639(2) 0.0138(7) Uani 1 1 d . . . . .
C58 C 0.1403(4) 0.4490(2) 1.5492(2) 0.0204(8) Uani 1 1 d . . . . .
H58 H 0.080571 0.420481 1.539600 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7504(4) 0.1990(2) 0.9896(2) 0.0198(8) Uani 1 1 d . . . . .
C4 C 0.5295(4) 0.2124(2) 1.0682(2) 0.0177(7) Uani 1 1 d . . . . .
C6 C 0.1068(4) 0.1193(2) 1.2255(2) 0.0177(7) Uani 1 1 d . . . . .
C62 C 0.3167(4) 0.5112(2) 1.4960(2) 0.0186(8) Uani 1 1 d . . . . .
H62 H 0.378198 0.525831 1.449916 0.022 Uiso 1 1 calc R U . . .
C63 C 0.4995(3) 0.1984(2) 1.4871(2) 0.0132(5) Uani 1 1 d . . . . .
C51 C -0.1041(4) 0.2543(2) 1.4488(2) 0.0185(8) Uani 1 1 d . . . . .
H51 H -0.160076 0.298680 1.425997 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6512(4) 0.2175(2) 1.0646(2) 0.0211(8) Uani 1 1 d . . . . .
H13 H 0.670328 0.233878 1.113637 0.025 Uiso 1 1 calc R U . . .
C67 C 0.5613(3) 0.1695(2) 1.6191(2) 0.0155(7) Uani 1 1 d . . . . .
H67 H 0.563344 0.189120 1.672038 0.019 Uiso 1 1 calc R U . . .
C21 C 0.3122(4) 0.3538(2) 1.1376(2) 0.01864(11) Uani 1 1 d . . . . .
C68 C 0.5044(3) 0.2264(2) 1.5655(2) 0.0154(7) Uani 1 1 d . . . . .
C45 C 0.8226(4) 0.2945(2) 1.2287(2) 0.0192(8) Uani 1 1 d . . . . .
H45 H 0.869608 0.246065 1.252390 0.023 Uiso 1 1 calc R U . . .
C66 C 0.6150(3) 0.0854(2) 1.5983(2) 0.0169(7) Uani 1 1 d . . . . .
C12 C 0.1687(3) 0.1296(2) 1.0738(2) 0.0189(8) Uani 1 1 d . . . . .
H12 H 0.155850 0.120564 1.020270 0.023 Uiso 1 1 calc R U . . .
C53 C -0.0660(4) 0.1223(2) 1.5211(2) 0.0210(8) Uani 1 1 d . . . . .
H53 H -0.097294 0.076472 1.548019 0.025 Uiso 1 1 calc R U . . .
C54 C 0.0576(4) 0.1232(2) 1.5152(2) 0.0181(7) Uani 1 1 d . . . . .
H54 H 0.111916 0.077986 1.538338 0.022 Uiso 1 1 calc R U . . .
C69 C 0.5627(4) 0.0822(2) 1.3789(2) 0.0182(8) Uani 1 1 d . . . . .
H69A H 0.480780 0.108211 1.363917 0.027 Uiso 1 1 calc R U . . .
H69B H 0.576765 0.020600 1.380352 0.027 Uiso 1 1 calc R U . . .
H69C H 0.633367 0.097119 1.336919 0.027 Uiso 1 1 calc R U . . .
C59 C 0.1352(4) 0.4714(2) 1.6303(2) 0.0220(8) Uani 1 1 d . . . . .
H59 H 0.072192 0.458242 1.676322 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5926(4) 0.1711(2) 0.9227(2) 0.0218(8) Uani 1 1 d . . . . .
H20 H 0.572090 0.156567 0.873471 0.026 Uiso 1 1 calc R U . . .
C60 C 0.2219(4) 0.5130(2) 1.6440(2) 0.0233(8) Uani 1 1 d . . . . .
H60 H 0.219440 0.527667 1.699742 0.028 Uiso 1 1 calc R U . . .
C65 C 0.6150(3) 0.0593(2) 1.5193(2) 0.0166(7) Uani 1 1 d . . . . .
H65 H 0.655302 0.002036 1.502628 0.020 Uiso 1 1 calc R U . . .
C61 C 0.3113(4) 0.5332(2) 1.5777(2) 0.0219(8) Uani 1 1 d . . . . .
H61 H 0.370129 0.562359 1.587454 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0870(4) 0.1052(2) 1.1460(2) 0.0182(7) Uani 1 1 d . . . . .
C3 C 0.4960(4) 0.1889(2) 0.9949(2) 0.0196(8) Uani 1 1 d . . . . .
C26 C 0.3806(4) 0.4054(2) 1.0874(2) 0.0252(9) Uani 1 1 d . . . . .
H26 H 0.471337 0.385890 1.066623 0.030 Uiso 1 1 calc R U . . .
C52 C -0.1484(4) 0.1883(2) 1.4879(2) 0.0214(8) Uani 1 1 d . . . . .
H52 H -0.235121 0.187114 1.492501 0.026 Uiso 1 1 calc R U . . .
C71 C 0.4497(4) 0.3173(2) 1.5900(2) 0.0220(8) Uani 1 1 d . . . . .
H71A H 0.501691 0.351350 1.553418 0.033 Uiso 1 1 calc R U . . .
H71B H 0.450732 0.324861 1.648619 0.033 Uiso 1 1 calc R U . . .
H71C H 0.360747 0.335654 1.583983 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0263(4) 0.0935(2) 1.2979(2) 0.0213(8) Uani 1 1 d . . . . .
H7 H 0.039652 0.100473 1.351780 0.026 Uiso 1 1 calc R U . . .
C44 C 0.8843(4) 0.3328(2) 1.1608(2) 0.0237(8) Uani 1 1 d . . . . .
H44 H 0.974035 0.310820 1.137439 0.028 Uiso 1 1 calc R U . . .
C42 C 0.6881(4) 0.4367(2) 1.1586(2) 0.0224(8) Uani 1 1 d . . . . .
H42 H 0.643341 0.485835 1.134444 0.027 Uiso 1 1 calc R U . . .
C70 C 0.6723(4) 0.0255(2) 1.6592(2) 0.0217(8) Uani 1 1 d . . . . .
H70A H 0.731851 0.049221 1.679741 0.033 Uiso 1 1 calc R U . . .
H70B H 0.719116 -0.028853 1.630952 0.033 Uiso 1 1 calc R U . . .
H70C H 0.603278 0.016845 1.706758 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1165(4) 0.4637(3) 1.1473(3) 0.0307(9) Uani 1 1 d . . . . .
H23 H 0.025704 0.483282 1.168030 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3257(4) 0.1778(2) 0.9080(2) 0.0211(8) Uani 1 1 d . . . . .
C16 C 0.9677(4) 0.1864(3) 0.9106(3) 0.0278(9) Uani 1 1 d . . . . .
H16 H 1.052169 0.191675 0.907338 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0131(4) 0.0689(2) 1.1412(2) 0.0247(8) Uani 1 1 d . . . . .
H10 H -0.026582 0.059475 1.087929 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3163(5) 0.4856(3) 1.0675(3) 0.0339(10) Uani 1 1 d . . . . .
H25 H 0.363679 0.521102 1.033449 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8758(4) 0.2046(3) 0.9835(3) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.897085 0.221600 1.031409 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2713(4) 0.2535(3) 0.8726(2) 0.0257(9) Uani 1 1 d . . . . .
C18 C 0.8183(4) 0.1526(2) 0.8427(2) 0.0254(9) Uani 1 1 d . . . . .
H18 H 0.800199 0.133785 0.794409 0.030 Uiso 1 1 calc R U . . .
B2 B 0.4230(4) 0.2610(2) 1.4297(2) 0.0132(5) Uani 1 1 d . . . . .
C43 C 0.8155(4) 0.4043(2) 1.1259(2) 0.0246(9) Uani 1 1 d . . . . .
H43 H 0.858965 0.430443 1.078544 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3480(4) 0.1020(3) 0.8649(2) 0.0255(9) Uani 1 1 d . . . . .
C9 C -0.0909(4) 0.0470(2) 1.2131(3) 0.0257(9) Uani 1 1 d . . . . .
H9 H -0.159679 0.023732 1.209846 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0688(4) 0.0592(2) 1.2917(2) 0.0247(9) Uani 1 1 d . . . . .
H8 H -0.122053 0.042965 1.341354 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1847(5) 0.5147(3) 1.0965(3) 0.0341(10) Uani 1 1 d . . . . .
H24 H 0.141135 0.569349 1.081540 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9380(4) 0.1596(3) 0.8398(3) 0.0278(9) Uani 1 1 d . . . . .
H17 H 1.003257 0.146123 0.788984 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4091(5) 0.0185(3) 0.8993(3) 0.0386(11) Uani 1 1 d . . . . .
H33A H 0.498342 0.016510 0.899374 0.058 Uiso 1 1 calc R U . . .
H33B H 0.408395 -0.027594 0.864048 0.058 Uiso 1 1 calc R U . . .
H33C H 0.360457 0.012280 0.956983 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2396(4) 0.2523(3) 0.7957(3) 0.0348(11) Uani 1 1 d . . . . .
H31 H 0.202733 0.304197 0.771918 0.042 Uiso 1 1 calc R U . . .
B1 B 0.3607(4) 0.1804(2) 0.9954(3) 0.0176(8) Uani 1 1 d . . . . .
C29 C 0.3144(4) 0.1038(3) 0.7888(2) 0.0343(11) Uani 1 1 d . . . . .
H29 H 0.329486 0.051956 0.760090 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2604(4) 0.1777(3) 0.7534(3) 0.0383(12) Uani 1 1 d . . . . .
C34 C 0.2465(5) 0.3359(3) 0.9175(3) 0.0382(11) Uani 1 1 d . . . . .
H34A H 0.184952 0.336161 0.971955 0.057 Uiso 1 1 calc R U . . .
H34B H 0.210767 0.382706 0.883324 0.057 Uiso 1 1 calc R U . . .
H34C H 0.327640 0.342732 0.926369 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2250(6) 0.1773(4) 0.6708(3) 0.0605(18) Uani 1 1 d . . . . .
H35A H 0.303675 0.160834 0.625578 0.091 Uiso 1 1 calc R U . . .
H35B H 0.175152 0.233965 0.659887 0.091 Uiso 1 1 calc R U . . .
H35C H 0.172987 0.136745 0.672986 0.091 Uiso 1 1 calc R U . . .
Cl1A Cl 0.5995(6) 0.3481(3) 0.7989(5) 0.0744(15) Uani 0.573(17) 1 d . . P A 2
Cl2A Cl 0.8194(12) 0.3131(2) 0.6603(3) 0.078(2) Uani 0.573(17) 1 d . . P A 2
C72 C 0.7717(6) 0.3535(3) 0.7567(3) 0.0563(16) Uani 1 1 d . . . . .
H72C H 0.777251 0.412961 0.755579 0.068 Uiso 0.573(17) 1 calc R U P A 2
H72D H 0.826671 0.320623 0.792658 0.068 Uiso 0.573(17) 1 calc R U P A 2
H72A H 0.794913 0.322141 0.806298 0.068 Uiso 0.427(17) 1 calc R U P A 1
H72B H 0.760872 0.414418 0.766533 0.068 Uiso 0.427(17) 1 calc R U P A 1
Cl2B Cl 0.9068(15) 0.3162(3) 0.6595(4) 0.079(4) Uani 0.427(17) 1 d . . P A 1
Cl1B Cl 0.6408(12) 0.3397(4) 0.7471(14) 0.104(5) Uani 0.427(17) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C57 1.971(3) . ?
As2 C36 1.948(4) . ?
As2 C39 1.947(3) . ?
As1 C1 1.944(3) . ?
As1 C4 1.933(4) . ?
As1 C21 1.964(4) . ?
C57 C58 1.377(5) . ?
C57 C62 1.385(5) . ?
C38 C56 1.380(5) . ?
C38 C39 1.427(5) . ?
C38 B2 1.556(5) . ?
C50 C55 1.413(5) . ?
C50 C49 1.420(5) . ?
C50 C51 1.402(5) . ?
C55 C56 1.400(5) . ?
C55 C54 1.416(5) . ?
C36 C48 1.427(5) . ?
C36 C40 1.354(5) . ?
C1 C2 1.432(5) . ?
C1 C5 1.358(5) . ?
C48 C47 1.374(5) . ?
C48 B2 1.541(5) . ?
C41 C40 1.400(5) . ?
C41 C46 1.411(5) . ?
C41 C42 1.411(5) . ?
C2 C12 1.370(5) . ?
C2 B1 1.536(5) . ?
C22 C21 1.375(5) . ?
C22 C23 1.387(6) . ?
C46 C47 1.410(5) . ?
C46 C45 1.405(5) . ?
C39 C49 1.345(5) . ?
C5 C6 1.406(5) . ?
C19 C14 1.423(5) . ?
C19 C20 1.397(5) . ?
C19 C18 1.414(5) . ?
C64 C63 1.393(5) . ?
C64 C69 1.500(5) . ?
C64 C65 1.388(5) . ?
C58 C59 1.384(5) . ?
C14 C13 1.418(5) . ?
C14 C15 1.394(5) . ?
C4 C13 1.359(5) . ?
C4 C3 1.443(5) . ?
C6 C11 1.416(5) . ?
C6 C7 1.415(5) . ?
C62 C61 1.391(5) . ?
C63 C68 1.409(5) . ?
C63 B2 1.577(5) . ?
C51 C52 1.365(5) . ?
C67 C68 1.385(5) . ?
C67 C66 1.375(5) . ?
C21 C26 1.384(5) . ?
C68 C71 1.489(5) . ?
C45 C44 1.367(5) . ?
C66 C65 1.387(5) . ?
C66 C70 1.497(5) . ?
C12 C11 1.408(5) . ?
C53 C54 1.352(5) . ?
C53 C52 1.400(5) . ?
C59 C60 1.380(5) . ?
C20 C3 1.371(5) . ?
C60 C61 1.368(6) . ?
C11 C10 1.409(5) . ?
C3 B1 1.538(6) . ?
C26 C25 1.384(6) . ?
C7 C8 1.342(5) . ?
C44 C43 1.398(5) . ?
C42 C43 1.351(6) . ?
C23 C24 1.379(6) . ?
C27 C32 1.392(5) . ?
C27 C28 1.397(5) . ?
C27 B1 1.582(5) . ?
C16 C15 1.353(6) . ?
C16 C17 1.405(6) . ?
C10 C9 1.367(5) . ?
C25 C24 1.377(7) . ?
C32 C31 1.394(5) . ?
C32 C34 1.502(6) . ?
C18 C17 1.349(5) . ?
C28 C33 1.505(6) . ?
C28 C29 1.387(5) . ?
C9 C8 1.406(5) . ?
C31 C30 1.377(7) . ?
C29 C30 1.368(7) . ?
C30 C35 1.503(6) . ?
Cl1A C72 1.884(9) . ?
Cl2A C72 1.655(6) . ?
C72 Cl2B 1.898(9) . ?
C72 Cl1B 1.570(9) . ?

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
C36 As2 C57 98.55(14) . . ?
C39 As2 C57 94.17(14) . . ?
C39 As2 C36 98.04(14) . . ?
C1 As1 C21 96.48(14) . . ?
C4 As1 C1 98.83(15) . . ?
C4 As1 C21 96.58(15) . . ?
C58 C57 As2 120.0(3) . . ?
C58 C57 C62 119.8(3) . . ?
C62 C57 As2 120.2(3) . . ?
C56 C38 C39 116.7(3) . . ?
C56 C38 B2 119.2(3) . . ?
C39 C38 B2 124.0(3) . . ?
C55 C50 C49 117.6(3) . . ?
C51 C50 C55 119.9(3) . . ?
C51 C50 C49 122.5(3) . . ?
C50 C55 C54 117.8(3) . . ?
C56 C55 C50 119.2(3) . . ?
C56 C55 C54 123.0(3) . . ?
C48 C36 As2 121.5(3) . . ?
C40 C36 As2 117.7(3) . . ?
C40 C36 C48 120.7(3) . . ?
C2 C1 As1 122.2(3) . . ?
C5 C1 As1 117.1(3) . . ?
C5 C1 C2 120.7(3) . . ?
C36 C48 B2 123.3(3) . . ?
C47 C48 C36 117.4(3) . . ?
C47 C48 B2 118.7(3) . . ?
C38 C56 C55 123.0(3) . . ?
C40 C41 C46 118.6(3) . . ?
C40 C41 C42 123.1(3) . . ?
C42 C41 C46 118.4(3) . . ?
C36 C40 C41 122.0(3) . . ?
C1 C2 B1 122.6(3) . . ?
C12 C2 C1 117.6(3) . . ?
C12 C2 B1 119.6(3) . . ?
C21 C22 C23 121.0(4) . . ?
C47 C46 C41 118.5(3) . . ?
C45 C46 C41 119.5(3) . . ?
C45 C46 C47 122.0(3) . . ?
C38 C39 As2 120.2(2) . . ?
C49 C39 As2 117.4(3) . . ?
C49 C39 C38 121.6(3) . . ?
C48 C47 C46 122.7(3) . . ?
C1 C5 C6 121.4(3) . . ?
C39 C49 C50 121.8(3) . . ?
C20 C19 C14 118.8(4) . . ?
C20 C19 C18 122.6(3) . . ?
C18 C19 C14 118.6(3) . . ?
C63 C64 C69 120.7(3) . . ?
C65 C64 C63 119.6(3) . . ?
C65 C64 C69 119.7(3) . . ?
C57 C58 C59 120.4(3) . . ?
C13 C14 C19 118.0(3) . . ?
C15 C14 C19 118.9(4) . . ?
C15 C14 C13 123.1(3) . . ?
C13 C4 As1 117.4(3) . . ?
C13 C4 C3 120.9(3) . . ?
C3 C4 As1 121.6(3) . . ?
C5 C6 C11 119.2(3) . . ?
C5 C6 C7 122.9(3) . . ?
C7 C6 C11 117.9(3) . . ?
C57 C62 C61 119.5(4) . . ?
C64 C63 C68 118.6(3) . . ?
C64 C63 B2 121.5(3) . . ?
C68 C63 B2 119.9(3) . . ?
C52 C51 C50 120.5(3) . . ?
C4 C13 C14 121.7(3) . . ?
C66 C67 C68 122.2(3) . . ?
C22 C21 As1 120.0(3) . . ?
C22 C21 C26 119.2(4) . . ?
C26 C21 As1 120.6(3) . . ?
C63 C68 C71 119.9(3) . . ?
C67 C68 C63 119.8(3) . . ?
C67 C68 C71 120.3(3) . . ?
C44 C45 C46 120.4(3) . . ?
C67 C66 C65 117.5(3) . . ?
C67 C66 C70 120.4(3) . . ?
C65 C66 C70 122.1(3) . . ?
C2 C12 C11 123.1(3) . . ?
C54 C53 C52 120.7(3) . . ?
C53 C54 C55 121.1(3) . . ?
C60 C59 C58 119.7(4) . . ?
C3 C20 C19 123.7(3) . . ?
C61 C60 C59 120.2(3) . . ?
C66 C65 C64 122.2(3) . . ?
C60 C61 C62 120.4(3) . . ?
C12 C11 C6 117.9(3) . . ?
C12 C11 C10 122.3(3) . . ?
C10 C11 C6 119.8(3) . . ?
C4 C3 B1 123.4(3) . . ?
C20 C3 C4 116.9(3) . . ?
C20 C3 B1 119.7(3) . . ?
C25 C26 C21 119.8(4) . . ?
C51 C52 C53 120.0(3) . . ?
C8 C7 C6 121.1(3) . . ?
C45 C44 C43 120.0(4) . . ?
C43 C42 C41 120.9(3) . . ?
C24 C23 C22 119.6(4) . . ?
C32 C27 C28 118.9(3) . . ?
C32 C27 B1 119.0(3) . . ?
C28 C27 B1 122.1(3) . . ?
C15 C16 C17 119.9(4) . . ?
C9 C10 C11 120.2(4) . . ?
C24 C25 C26 120.8(4) . . ?
C16 C15 C14 121.3(4) . . ?
C27 C32 C31 119.6(4) . . ?
C27 C32 C34 120.1(3) . . ?
C31 C32 C34 120.3(4) . . ?
C17 C18 C19 120.3(4) . . ?
C38 B2 C63 119.8(3) . . ?
C48 B2 C38 120.0(3) . . ?
C48 B2 C63 120.1(3) . . ?
C42 C43 C44 120.8(3) . . ?
C27 C28 C33 121.2(3) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 C33 119.4(4) . . ?
C10 C9 C8 119.7(4) . . ?
C7 C8 C9 121.2(4) . . ?
C25 C24 C23 119.5(4) . . ?
C18 C17 C16 121.0(4) . . ?
C30 C31 C32 121.6(4) . . ?
C2 B1 C3 121.6(3) . . ?
C2 B1 C27 119.9(3) . . ?
C3 B1 C27 118.2(3) . . ?
C30 C29 C28 122.3(4) . . ?
C31 C30 C35 121.0(5) . . ?
C29 C30 C31 118.0(4) . . ?
C29 C30 C35 120.9(5) . . ?
Cl2A C72 Cl1A 106.8(4) . . ?
Cl1B C72 Cl2B 111.5(5) . . ?

_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 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e@273K
_database_code_depnum_ccdc_archive 'CCDC 2303721'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBAsS
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0126(14)
_cell_length_b                   20.0920(16)
_cell_length_c                   8.6030(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.073(11)
_cell_angle_gamma                90
_cell_volume                     2150.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.7690
_cell_measurement_theta_min      3.1490
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.866
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.1793
-2 1 0 0.1467
-1 -1 1 0.1220
1 2 -2 0.2008
1 2 0 0.0641
-1 -2 0 0.1603

_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.439
_exptl_crystal_size_min          0.224
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 -1.0000 -0.0000 0.0801 0.0882 -0.0063
-2.0000 1.0000 0.0000 -0.0801 -0.0882 0.0063
-1.0000 -1.0000 1.0000 -0.0067 -0.0138 0.0939
1.0000 2.0001 -2.0000 -0.0116 -0.0226 -0.1778
1.0000 2.0001 0.0000 -0.0355 0.0746 -0.0371
-1.0000 -2.0001 -0.0000 0.0355 -0.0746 0.0371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7463
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.25    1.30    --   30.00  54.00-150.00  104
  2  ω    -25.00 119.00   0.25    1.30    --   30.00  54.00-150.00  576
  3  ω    -72.00 -45.00   0.25    1.30    --   30.00  54.00  60.00  108
;
_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      0.0249419000
_diffrn_orient_matrix_UB_12      -0.0302152000
_diffrn_orient_matrix_UB_13      -0.0119474000
_diffrn_orient_matrix_UB_21      0.0502158000
_diffrn_orient_matrix_UB_22      0.0122149000
_diffrn_orient_matrix_UB_23      0.0486438000
_diffrn_orient_matrix_UB_31      -0.0099613000
_diffrn_orient_matrix_UB_32      -0.0135831000
_diffrn_orient_matrix_UB_33      0.0703363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3136
_reflns_number_total             4308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      0.966
_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)+(0.0308P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_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:
 C7(H7), C10(H10), C14(H14), C5(H5), C8(H8), C11(H11), C13(H13), C12(H12),
 C6(H6), C19(H19), C17(H17)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58501(2) 0.58567(2) 0.12704(3) 0.03504(9) Uani 1 1 d . . . . .
S2 S 0.55054(6) 0.39317(3) 0.36441(8) 0.04813(19) Uani 1 1 d . . . . .
S1 S 0.86808(6) 0.47638(4) 0.07087(10) 0.0557(2) Uani 1 1 d . . . . .
C9 C 0.6494(2) 0.63854(11) 0.3257(3) 0.0338(6) Uani 1 1 d . . . . .
C4 C 0.5488(2) 0.50765(11) 0.2334(3) 0.0330(6) Uani 1 1 d . . . . .
C1 C 0.7151(2) 0.55229(12) 0.0912(3) 0.0352(6) Uani 1 1 d . . . . .
C3 C 0.6136(2) 0.45141(11) 0.2758(3) 0.0355(6) Uani 1 1 d . . . . .
C2 C 0.7582(2) 0.48991(12) 0.1418(3) 0.0367(6) Uani 1 1 d . . . . .
C7 C 0.4506(2) 0.50153(13) 0.2715(3) 0.0414(6) Uani 1 1 d . . . . .
H7 H 0.397916 0.534387 0.250180 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5859(2) 0.68691(12) 0.3658(3) 0.0451(7) Uani 1 1 d . . . . .
H10 H 0.516031 0.693458 0.299458 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7537(2) 0.63000(13) 0.4253(3) 0.0456(7) Uani 1 1 d . . . . .
H14 H 0.797698 0.597942 0.399890 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7717(2) 0.58737(13) -0.0003(3) 0.0452(7) Uani 1 1 d . . . . .
H5 H 0.753395 0.629891 -0.041900 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4417(2) 0.44233(14) 0.3424(3) 0.0485(7) Uani 1 1 d . . . . .
H8 H 0.382393 0.430145 0.375363 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7902(2) 0.37371(12) 0.3101(3) 0.0410(6) Uani 1 1 d . . . . .
C20 C 0.7718(2) 0.31324(13) 0.2258(3) 0.0447(7) Uani 1 1 d . . . . .
C11 C 0.6252(3) 0.72564(13) 0.5035(3) 0.0569(8) Uani 1 1 d . . . . .
H11 H 0.581596 0.757813 0.529540 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7927(2) 0.66943(14) 0.5639(3) 0.0565(8) Uani 1 1 d . . . . .
H13 H 0.862656 0.663539 0.630622 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8748(2) 0.37754(14) 0.4564(3) 0.0501(7) Uani 1 1 d . . . . .
C18 C 0.9201(2) 0.26232(15) 0.4298(4) 0.0588(8) Uani 1 1 d . . . . .
C12 C 0.7283(3) 0.71668(14) 0.6015(3) 0.0588(8) Uani 1 1 d . . . . .
H12 H 0.754427 0.742812 0.693957 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8554(2) 0.55220(14) -0.0205(4) 0.0573(8) Uani 1 1 d . . . . .
H6 H 0.900945 0.567743 -0.077972 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8358(2) 0.25840(13) 0.2885(4) 0.0552(8) Uani 1 1 d . . . . .
H19 H 0.821390 0.217986 0.233727 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9385(2) 0.32197(16) 0.5111(3) 0.0595(8) Uani 1 1 d . . . . .
H17 H 0.995541 0.325249 0.605973 0.071 Uiso 1 1 calc R U . . .
B1 B 0.7205(2) 0.43776(14) 0.2435(3) 0.0378(7) Uani 1 1 d . . . . .
C23 C 0.6825(3) 0.30654(14) 0.0669(4) 0.0698(10) Uani 1 1 d . . . . .
H23A H 0.614879 0.317338 0.084382 0.105 Uiso 1 1 calc R U . . .
H23B H 0.680386 0.261629 0.027993 0.105 Uiso 1 1 calc R U . . .
H23C H 0.695752 0.336413 -0.012170 0.105 Uiso 1 1 calc R U . . .
C21 C 0.8935(3) 0.44087(15) 0.5555(4) 0.0820(11) Uani 1 1 d . . . . .
H21A H 0.892612 0.478196 0.485385 0.123 Uiso 1 1 calc R U . . .
H21B H 0.962066 0.438608 0.636945 0.123 Uiso 1 1 calc R U . . .
H21C H 0.837832 0.446052 0.606990 0.123 Uiso 1 1 calc R U . . .
C22 C 0.9894(3) 0.20164(17) 0.4951(4) 0.0907(13) Uani 1 1 d . . . . .
H22A H 0.960819 0.163656 0.428753 0.136 Uiso 1 1 calc R U . . .
H22B H 0.989471 0.193219 0.604946 0.136 Uiso 1 1 calc R U . . .
H22C H 1.061596 0.209786 0.492638 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 1.977(2) . ?
As1 C4 1.942(2) . ?
As1 C1 1.928(3) . ?
S2 C3 1.730(2) . ?
S2 C8 1.691(3) . ?
S1 C2 1.732(3) . ?
S1 C6 1.700(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.386(3) . ?
C4 C3 1.393(3) . ?
C4 C7 1.415(3) . ?
C1 C2 1.390(3) . ?
C1 C5 1.413(3) . ?
C3 B1 1.521(4) . ?
C2 B1 1.535(4) . ?
C7 C8 1.357(3) . ?
C10 C11 1.384(3) . ?
C14 C13 1.397(3) . ?
C5 C6 1.352(4) . ?
C15 C20 1.399(3) . ?
C15 C16 1.411(3) . ?
C15 B1 1.581(4) . ?
C20 C19 1.391(3) . ?
C20 C23 1.518(4) . ?
C11 C12 1.370(4) . ?
C13 C12 1.367(4) . ?
C16 C17 1.388(4) . ?
C16 C21 1.511(4) . ?
C18 C19 1.380(4) . ?
C18 C17 1.373(4) . ?
C18 C22 1.523(4) . ?

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
C4 As1 C9 97.25(9) . . ?
C1 As1 C9 98.96(10) . . ?
C1 As1 C4 98.08(10) . . ?
C8 S2 C3 92.62(13) . . ?
C6 S1 C2 92.54(14) . . ?
C10 C9 As1 117.39(18) . . ?
C10 C9 C14 118.7(2) . . ?
C14 C9 As1 123.89(19) . . ?
C3 C4 As1 124.50(19) . . ?
C3 C4 C7 112.8(2) . . ?
C7 C4 As1 122.66(19) . . ?
C2 C1 As1 123.78(19) . . ?
C2 C1 C5 113.3(2) . . ?
C5 C1 As1 122.75(19) . . ?
C4 C3 S2 109.58(19) . . ?
C4 C3 B1 127.9(2) . . ?
B1 C3 S2 122.42(19) . . ?
C1 C2 S1 109.26(19) . . ?
C1 C2 B1 128.8(2) . . ?
B1 C2 S1 121.91(19) . . ?
C8 C7 C4 112.4(2) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C14 C13 120.2(3) . . ?
C6 C5 C1 112.5(2) . . ?
C7 C8 S2 112.6(2) . . ?
C20 C15 C16 118.7(2) . . ?
C20 C15 B1 121.8(2) . . ?
C16 C15 B1 119.5(2) . . ?
C15 C20 C23 120.9(2) . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 C23 119.5(2) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C13 C14 120.1(3) . . ?
C15 C16 C21 120.2(2) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 C21 120.3(3) . . ?
C19 C18 C22 120.7(3) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C22 121.0(3) . . ?
C13 C12 C11 120.2(3) . . ?
C5 C6 S1 112.4(2) . . ?
C18 C19 C20 121.8(3) . . ?
C18 C17 C16 122.1(3) . . ?
C3 B1 C2 116.3(2) . . ?
C3 B1 C15 122.6(2) . . ?
C2 B1 C15 121.1(2) . . ?

_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 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.771
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e@100K
_database_code_depnum_ccdc_archive 'CCDC 2303718'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBSAs
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9687(18)
_cell_length_b                   20.036(2)
_cell_length_c                   8.4068(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.278(16)
_cell_angle_gamma                90
_cell_volume                     2096.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.9240
_cell_measurement_theta_min      2.7690
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.779
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 -3 0 0.2179
1 0 -1 0.4879
-18 1 5 0.0768
2 -4 11 0.2294
5 -27 -1 0.0968
-8 26 1 0.0670

_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.594
_exptl_crystal_size_min          0.199
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
17.4132 -2.8767 0.1417 0.0669 -0.1502 0.9864
0.8878 0.0586 -1.0224 0.0330 -0.0831 0.0092
-17.9978 1.2491 5.1978 -0.2445 0.5388 -0.8033
2.3218 -3.7778 10.7343 -0.3407 0.7498 0.5647
5.1326 -27.0587 -1.4959 -0.8135 -0.4747 0.3366
-7.5868 25.7100 1.0209 0.7561 0.4404 -0.4863

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8796
_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         26.369
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -74.00 110.00   0.25    1.00    --   30.00  54.00 120.00  736
  2  ω     -3.00  22.00   0.25    1.00    --   30.00  54.00 -60.00  100
  3  ω     18.00  52.00   0.25    1.00    --   30.00  54.00   0.00  136
;
_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      0.0094866000
_diffrn_orient_matrix_UB_12      0.0330890000
_diffrn_orient_matrix_UB_13      -0.0221448000
_diffrn_orient_matrix_UB_21      -0.0072605000
_diffrn_orient_matrix_UB_22      0.0119844000
_diffrn_orient_matrix_UB_23      0.0756366000
_diffrn_orient_matrix_UB_31      0.0556595000
_diffrn_orient_matrix_UB_32      -0.0040445000
_diffrn_orient_matrix_UB_33      0.0391460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2947
_reflns_number_total             4280
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.051
_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)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_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:
 C14(H14), C7(H7), C5(H5), C10(H10), C8(H8), C11(H11), C13(H13), C12(H12),
 C6(H6), C19(H19), C17(H17)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58458(4) 0.58598(2) 0.12497(6) 0.01953(17) Uani 1 1 d . . . . .
S2 S 0.55140(10) 0.39184(6) 0.36725(16) 0.0249(3) Uani 1 1 d . . . . .
S1 S 0.86780(11) 0.47586(7) 0.06120(17) 0.0282(3) Uani 1 1 d . . . . .
C4 C 0.5480(4) 0.5075(2) 0.2333(6) 0.0197(11) Uani 1 1 d . . . . .
C9 C 0.6499(4) 0.6394(2) 0.3268(6) 0.0194(10) Uani 1 1 d . . . . .
C1 C 0.7150(4) 0.5533(2) 0.0869(6) 0.0194(10) Uani 1 1 d . . . . .
C14 C 0.5841(4) 0.6880(2) 0.3681(6) 0.0217(11) Uani 1 1 d . . . . .
H14 H 0.512731 0.694393 0.300381 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6146(4) 0.4512(2) 0.2778(6) 0.0216(11) Uani 1 1 d . . . . .
C7 C 0.4490(4) 0.5015(2) 0.2707(6) 0.0230(11) Uani 1 1 d . . . . .
H7 H 0.395146 0.535045 0.248159 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7586(4) 0.4901(2) 0.1371(6) 0.0209(11) Uani 1 1 d . . . . .
C5 C 0.7710(4) 0.5884(2) -0.0079(6) 0.0253(11) Uani 1 1 d . . . . .
H5 H 0.752643 0.632100 -0.050245 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7547(4) 0.6305(3) 0.4267(6) 0.0262(11) Uani 1 1 d . . . . .
H10 H 0.799101 0.597127 0.399914 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4398(4) 0.4409(2) 0.3441(6) 0.0243(11) Uani 1 1 d . . . . .
H8 H 0.378620 0.427928 0.377841 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7943(4) 0.6709(2) 0.5671(6) 0.0268(12) Uani 1 1 d . . . . .
H11 H 0.866166 0.665688 0.634259 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8772(4) 0.3771(3) 0.4554(7) 0.0275(12) Uani 1 1 d . . . . .
C15 C 0.7910(4) 0.3728(2) 0.3089(6) 0.0234(11) Uani 1 1 d . . . . .
C13 C 0.6241(4) 0.7270(2) 0.5093(6) 0.0277(12) Uani 1 1 d . . . . .
H13 H 0.579640 0.759724 0.538548 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7695(4) 0.3112(2) 0.2235(6) 0.0249(11) Uani 1 1 d . . . . .
C12 C 0.7283(4) 0.7182(2) 0.6069(6) 0.0287(12) Uani 1 1 d . . . . .
H12 H 0.754897 0.745050 0.702782 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9209(4) 0.2600(3) 0.4287(7) 0.0288(13) Uani 1 1 d . . . . .
C6 C 0.8554(4) 0.5522(3) -0.0322(6) 0.0279(12) Uani 1 1 d . . . . .
H6 H 0.901564 0.567969 -0.093999 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9420(4) 0.3206(3) 0.5104(7) 0.0302(12) Uani 1 1 d . . . . .
H19 H 1.001714 0.324243 0.606082 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8358(4) 0.2562(3) 0.2878(7) 0.0290(12) Uani 1 1 d . . . . .
H17 H 0.821086 0.214697 0.231499 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6803(4) 0.3053(3) 0.0640(7) 0.0349(13) Uani 1 1 d . . . . .
H21A H 0.612224 0.319022 0.083292 0.052 Uiso 1 1 calc R U . . .
H21B H 0.674692 0.258930 0.025638 0.052 Uiso 1 1 calc R U . . .
H21C H 0.695971 0.334225 -0.020299 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9900(5) 0.1989(3) 0.4941(7) 0.0409(15) Uani 1 1 d . . . . .
H22A H 1.066046 0.211197 0.521490 0.061 Uiso 1 1 calc R U . . .
H22B H 0.974879 0.163959 0.409014 0.061 Uiso 1 1 calc R U . . .
H22C H 0.973294 0.182212 0.593637 0.061 Uiso 1 1 calc R U . . .
C23 C 0.8989(5) 0.4405(3) 0.5560(7) 0.0389(14) Uani 1 1 d . . . . .
H23A H 0.902964 0.478100 0.483580 0.058 Uiso 1 1 calc R U . . .
H23B H 0.967227 0.436280 0.642697 0.058 Uiso 1 1 calc R U . . .
H23C H 0.840773 0.448177 0.607256 0.058 Uiso 1 1 calc R U . . .
B1 B 0.7213(5) 0.4370(3) 0.2426(7) 0.0220(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 1.941(4) . ?
As1 C9 1.984(5) . ?
As1 C1 1.923(4) . ?
S2 C3 1.731(5) . ?
S2 C8 1.715(5) . ?
S1 C2 1.732(5) . ?
S1 C6 1.707(5) . ?
C4 C3 1.406(7) . ?
C4 C7 1.410(7) . ?
C9 C14 1.401(6) . ?
C9 C10 1.395(7) . ?
C1 C2 1.403(6) . ?
C1 C5 1.408(6) . ?
C14 C13 1.394(7) . ?
C3 B1 1.522(7) . ?
C7 C8 1.382(7) . ?
C2 B1 1.547(7) . ?
C5 C6 1.374(7) . ?
C10 C11 1.405(7) . ?
C11 C12 1.379(7) . ?
C20 C15 1.414(7) . ?
C20 C19 1.408(7) . ?
C20 C23 1.508(7) . ?
C15 C16 1.417(7) . ?
C15 B1 1.580(8) . ?
C13 C12 1.382(7) . ?
C16 C17 1.408(7) . ?
C16 C21 1.510(7) . ?
C18 C19 1.385(7) . ?
C18 C17 1.376(7) . ?
C18 C22 1.526(7) . ?

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
C4 As1 C9 97.90(19) . . ?
C1 As1 C4 98.3(2) . . ?
C1 As1 C9 98.16(19) . . ?
C8 S2 C3 92.5(2) . . ?
C6 S1 C2 92.3(2) . . ?
C3 C4 As1 124.2(4) . . ?
C3 C4 C7 113.6(4) . . ?
C7 C4 As1 122.1(4) . . ?
C14 C9 As1 116.4(3) . . ?
C10 C9 As1 123.8(3) . . ?
C10 C9 C14 119.9(4) . . ?
C2 C1 As1 123.8(3) . . ?
C2 C1 C5 113.2(4) . . ?
C5 C1 As1 122.8(3) . . ?
C13 C14 C9 119.6(5) . . ?
C4 C3 S2 109.7(3) . . ?
C4 C3 B1 128.5(5) . . ?
B1 C3 S2 121.5(4) . . ?
C8 C7 C4 112.0(5) . . ?
C1 C2 S1 109.9(3) . . ?
C1 C2 B1 129.0(4) . . ?
B1 C2 S1 121.2(4) . . ?
C6 C5 C1 112.3(4) . . ?
C9 C10 C11 119.8(5) . . ?
C7 C8 S2 112.2(4) . . ?
C12 C11 C10 119.6(5) . . ?
C15 C20 C23 121.2(5) . . ?
C19 C20 C15 119.4(5) . . ?
C19 C20 C23 119.4(5) . . ?
C20 C15 C16 119.3(5) . . ?
C20 C15 B1 119.5(4) . . ?
C16 C15 B1 121.2(5) . . ?
C12 C13 C14 120.2(4) . . ?
C15 C16 C21 120.7(5) . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 C21 120.9(5) . . ?
C11 C12 C13 120.9(5) . . ?
C19 C18 C22 120.7(5) . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 C22 120.9(5) . . ?
C5 C6 S1 112.4(4) . . ?
C18 C19 C20 121.7(5) . . ?
C18 C17 C16 122.9(5) . . ?
C3 B1 C2 115.5(5) . . ?
C3 B1 C15 123.0(5) . . ?
C2 B1 C15 121.5(4) . . ?

_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 2.061
_oxdiff_exptl_absorpt_empirical_full_min 0.453
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e@200k
_database_code_depnum_ccdc_archive 'CCDC 2303720'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBAsS
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0268(9)
_cell_length_b                   20.0634(12)
_cell_length_c                   8.5129(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.887(8)
_cell_angle_gamma                90
_cell_volume                     2129.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.8140
_cell_measurement_theta_min      3.2040
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.859
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.1501
-2 1 0 0.1935
-2 1 2 0.1700
0 0 -1 0.2511
1 2 0 0.0658
-1 -2 0 0.1676

_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.233
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 -0.9998 0.0000 0.0820 0.0820 0.0275
-2.0000 0.9998 -0.0000 -0.0820 -0.0820 -0.0275
-2.0000 0.9999 2.0000 -0.0799 -0.0721 0.1464
-0.0000 -0.0000 -1.0000 -0.0011 -0.0049 -0.0869
1.0000 2.0000 0.0000 -0.0374 0.0818 0.0124
-1.0000 -2.0000 -0.0000 0.0374 -0.0818 -0.0124

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8651
_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         2.606
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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     90.00 115.00   0.50    1.00    --   30.00  54.00   0.00   50
  2  ω    -70.00 111.00   0.50    1.00    --   30.00  54.00-150.00  362
  3  ω    -13.00  12.00   0.50    1.00    --   30.00  54.00   0.00   50
;
_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      0.0253385000
_diffrn_orient_matrix_UB_12      -0.0313656000
_diffrn_orient_matrix_UB_13      0.0010652000
_diffrn_orient_matrix_UB_21      0.0491322000
_diffrn_orient_matrix_UB_22      0.0163120000
_diffrn_orient_matrix_UB_23      0.0049333000
_diffrn_orient_matrix_UB_31      0.0134707000
_diffrn_orient_matrix_UB_32      -0.0005546000
_diffrn_orient_matrix_UB_33      0.0869313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             4349
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_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:
 C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E), C00G(H00G),
 C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00P(H00D,H00F,H00I), C00Q(H00J,H00O,H00P), C00R(H00Q,H00R,H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As01 As 0.58458(2) 0.41411(2) 0.12595(3) 0.02522(8) Uani 1 1 d . . . . .
S002 S 0.55072(5) 0.60735(3) 0.36575(8) 0.03500(16) Uani 1 1 d . . . . .
S003 S 0.86786(5) 0.52354(4) 0.06627(9) 0.04041(18) Uani 1 1 d . . . . .
C004 C 0.54856(18) 0.49235(11) 0.2331(3) 0.0237(5) Uani 1 1 d . . . . .
C005 C 0.64922(18) 0.36132(11) 0.3258(3) 0.0253(5) Uani 1 1 d . . . . .
C006 C 0.71530(18) 0.44758(12) 0.0884(3) 0.0255(5) Uani 1 1 d . . . . .
C007 C 0.61381(18) 0.54853(11) 0.2764(3) 0.0264(5) Uani 1 1 d . . . . .
C008 C 0.75846(18) 0.51018(12) 0.1395(3) 0.0278(5) Uani 1 1 d . . . . .
C009 C 0.44974(19) 0.49903(12) 0.2721(3) 0.0293(6) Uani 1 1 d . . . . .
H009 H 0.395947 0.465504 0.250515 0.035 Uiso 1 1 calc R U . . .
C00A C 0.5852(2) 0.31261(12) 0.3668(3) 0.0328(6) Uani 1 1 d . . . . .
H00A H 0.513939 0.305991 0.298790 0.039 Uiso 1 1 calc R U . . .
C00B C 0.7714(2) 0.41212(12) -0.0046(3) 0.0329(6) Uani 1 1 d . . . . .
H00B H 0.752632 0.368541 -0.046782 0.039 Uiso 1 1 calc R U . . .
C00C C 0.7539(2) 0.36940(13) 0.4252(3) 0.0330(6) Uani 1 1 d . . . . .
H00C H 0.798744 0.402060 0.398159 0.040 Uiso 1 1 calc R U . . .
C00D C 0.79082(18) 0.62658(12) 0.3095(3) 0.0301(6) Uani 1 1 d . . . . .
C00E C 0.4408(2) 0.55811(14) 0.3431(3) 0.0351(6) Uani 1 1 d . . . . .
H00E H 0.380052 0.570776 0.376507 0.042 Uiso 1 1 calc R U . . .
C00F C 0.7712(2) 0.68737(13) 0.2248(3) 0.0336(6) Uani 1 1 d . . . . .
C00G C 0.6246(2) 0.27376(13) 0.5058(3) 0.0397(7) Uani 1 1 d . . . . .
H00G H 0.580021 0.241045 0.533479 0.048 Uiso 1 1 calc R U . . .
C00H C 0.7934(2) 0.33007(14) 0.5640(3) 0.0399(7) Uani 1 1 d . . . . .
H00H H 0.865010 0.335832 0.631347 0.048 Uiso 1 1 calc R U . . .
C00I C 0.8755(2) 0.62249(14) 0.4562(3) 0.0377(6) Uani 1 1 d . . . . .
C00J C 0.9210(2) 0.73806(15) 0.4297(4) 0.0432(7) Uani 1 1 d . . . . .
C00K C 0.8359(2) 0.74237(14) 0.2876(4) 0.0400(7) Uani 1 1 d . . . . .
H00K H 0.821258 0.783780 0.231356 0.048 Uiso 1 1 calc R U . . .
C00L C 0.7283(2) 0.28252(14) 0.6041(3) 0.0429(7) Uani 1 1 d . . . . .
H00L H 0.755190 0.255864 0.699450 0.052 Uiso 1 1 calc R U . . .
C00M C 0.8555(2) 0.44756(14) -0.0267(4) 0.0417(7) Uani 1 1 d . . . . .
H00M H 0.901601 0.431763 -0.086838 0.050 Uiso 1 1 calc R U . . .
C00N C 0.9403(2) 0.67811(15) 0.5110(3) 0.0441(7) Uani 1 1 d . . . . .
H00N H 0.999373 0.674430 0.607168 0.053 Uiso 1 1 calc R U . . .
B00O B 0.7206(2) 0.56198(14) 0.2433(3) 0.0284(6) Uani 1 1 d . . . . .
C00P C 0.6819(2) 0.69428(14) 0.0659(4) 0.0499(8) Uani 1 1 d . . . . .
H00D H 0.694448 0.663421 -0.015882 0.075 Uiso 1 1 calc R U . . .
H00F H 0.680274 0.740097 0.025275 0.075 Uiso 1 1 calc R U . . .
H00I H 0.613097 0.683809 0.085222 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.8950(3) 0.55873(16) 0.5552(4) 0.0601(9) Uani 1 1 d . . . . .
H00J H 0.840137 0.553829 0.612506 0.090 Uiso 1 1 calc R U . . .
H00O H 0.966119 0.560342 0.635718 0.090 Uiso 1 1 calc R U . . .
H00P H 0.891340 0.520684 0.481588 0.090 Uiso 1 1 calc R U . . .
C00R C 0.9904(3) 0.79848(16) 0.4956(4) 0.0634(10) Uani 1 1 d . . . . .
H00Q H 0.972215 0.834567 0.414630 0.095 Uiso 1 1 calc R U . . .
H00R H 1.066195 0.786601 0.516596 0.095 Uiso 1 1 calc R U . . .
H00S H 0.977678 0.813265 0.598043 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
As01 C004 1.941(2) . ?
As01 C005 1.973(2) . ?
As01 C006 1.941(2) . ?
S002 C007 1.735(2) . ?
S002 C00E 1.704(3) . ?
S003 C008 1.734(2) . ?
S003 C00M 1.704(3) . ?
C004 C007 1.395(3) . ?
C004 C009 1.426(3) . ?
C005 C00A 1.393(3) . ?
C005 C00C 1.390(3) . ?
C006 C008 1.393(3) . ?
C006 C00B 1.415(3) . ?
C007 B00O 1.521(4) . ?
C008 B00O 1.536(4) . ?
C009 C00E 1.350(3) . ?
C00A C00G 1.385(3) . ?
C00B C00M 1.364(4) . ?
C00C C00H 1.389(3) . ?
C00D C00F 1.402(3) . ?
C00D C00I 1.408(3) . ?
C00D B00O 1.592(4) . ?
C00F C00K 1.397(3) . ?
C00F C00P 1.513(4) . ?
C00G C00L 1.379(4) . ?
C00H C00L 1.383(4) . ?
C00I C00N 1.395(4) . ?
C00I C00Q 1.512(4) . ?
C00J C00K 1.386(4) . ?
C00J C00N 1.374(4) . ?
C00J C00R 1.519(4) . ?

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
C004 As01 C005 97.46(9) . . ?
C004 As01 C006 98.10(10) . . ?
C006 As01 C005 98.77(9) . . ?
C00E S002 C007 92.61(12) . . ?
C00M S003 C008 92.97(12) . . ?
C007 C004 As01 124.45(18) . . ?
C007 C004 C009 112.6(2) . . ?
C009 C004 As01 122.91(17) . . ?
C00A C005 As01 117.13(17) . . ?
C00C C005 As01 124.08(18) . . ?
C00C C005 C00A 118.8(2) . . ?
C008 C006 As01 123.66(18) . . ?
C008 C006 C00B 113.6(2) . . ?
C00B C006 As01 122.57(18) . . ?
C004 C007 S002 109.60(18) . . ?
C004 C007 B00O 127.9(2) . . ?
B00O C007 S002 122.39(18) . . ?
C006 C008 S003 109.05(18) . . ?
C006 C008 B00O 128.5(2) . . ?
B00O C008 S003 122.50(18) . . ?
C00E C009 C004 112.8(2) . . ?
C00G C00A C005 120.6(2) . . ?
C00M C00B C006 112.4(2) . . ?
C00H C00C C005 120.5(2) . . ?
C00F C00D C00I 119.0(2) . . ?
C00F C00D B00O 121.8(2) . . ?
C00I C00D B00O 119.2(2) . . ?
C009 C00E S002 112.37(19) . . ?
C00D C00F C00P 121.1(2) . . ?
C00K C00F C00D 119.4(2) . . ?
C00K C00F C00P 119.4(2) . . ?
C00L C00G C00A 120.1(3) . . ?
C00L C00H C00C 120.0(2) . . ?
C00D C00I C00Q 120.3(2) . . ?
C00N C00I C00D 119.4(3) . . ?
C00N C00I C00Q 120.2(2) . . ?
C00K C00J C00R 120.8(3) . . ?
C00N C00J C00K 118.5(2) . . ?
C00N C00J C00R 120.7(3) . . ?
C00J C00K C00F 121.7(3) . . ?
C00G C00L C00H 120.1(2) . . ?
C00B C00M S003 112.0(2) . . ?
C00J C00N C00I 121.9(3) . . ?
C007 B00O C008 116.8(2) . . ?
C007 B00O C00D 122.8(2) . . ?
C008 B00O C00D 120.4(2) . . ?

_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e@298K
_database_code_depnum_ccdc_archive 'CCDC 2303722'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 As B S2'
_chemical_formula_sum            'C23 H20 As B S2'
_chemical_formula_weight         446.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         AsAuClCH
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0407(15)
_cell_length_b                   20.1117(16)
_cell_length_c                   8.6242(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.164(11)
_cell_angle_gamma                90
_cell_volume                     2161.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9480
_cell_measurement_theta_min      3.1620
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.466
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1750
-1 0 0 0.1520
-1 -1 1 0.1386
1 2 -2 0.2104
1 2 0 0.1137
-1 -2 0 0.1355
0 1 0 0.1330
0 -1 0 0.1300

_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.249
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
1.0013 -0.0003 0.0003 0.0248 0.0503 -0.0101
-1.0013 0.0003 -0.0003 -0.0248 -0.0503 0.0101
-1.0011 -1.0029 1.0005 -0.0057 -0.0141 0.0937
1.0008 2.0061 -2.0012 -0.0133 -0.0222 -0.1774
1.0033 2.0035 -0.0000 -0.0359 0.0749 -0.0367
-1.0033 -2.0035 0.0000 0.0359 -0.0749 0.0367
0.0010 1.0019 -0.0002 -0.0303 0.0123 -0.0133
-0.0010 -1.0019 0.0002 0.0303 -0.0123 0.0133

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7974
_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         26.366
_diffrn_reflns_theta_min         2.671
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -67.00 114.00   0.50    1.25    --   30.00  54.00-150.00  362
  2  ω    -25.00   2.00   0.50    1.25    --   30.00  54.00   0.00   54
;
_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      0.0247180000
_diffrn_orient_matrix_UB_12      -0.0302853000
_diffrn_orient_matrix_UB_13      -0.0113294000
_diffrn_orient_matrix_UB_21      0.0502585000
_diffrn_orient_matrix_UB_22      0.0122281000
_diffrn_orient_matrix_UB_23      0.0484985000
_diffrn_orient_matrix_UB_31      -0.0100971000
_diffrn_orient_matrix_UB_32      -0.0132748000
_diffrn_orient_matrix_UB_33      0.0702814000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2943
_reflns_number_total             4409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      0.968
_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)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_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:
 C5(H5), C10(H10), C14(H14), C7(H7), C6(H6), C11(H11), C13(H13), C12(H12),
 C19(H19), C17(H17), C8(H8)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41475(3) 0.41446(2) 0.87242(4) 0.04074(11) Uani 1 1 d . . . . .
S1 S 0.44951(8) 0.60658(4) 0.63603(10) 0.0555(2) Uani 1 1 d . . . . .
S2 S 0.13178(8) 0.52363(4) 0.92723(12) 0.0636(3) Uani 1 1 d . . . . .
C4 C 0.2847(2) 0.44784(13) 0.9075(3) 0.0393(7) Uani 1 1 d . . . . .
C9 C 0.3502(2) 0.36152(13) 0.6745(3) 0.0374(7) Uani 1 1 d . . . . .
C1 C 0.4512(2) 0.49236(13) 0.7667(3) 0.0372(7) Uani 1 1 d . . . . .
C3 C 0.2417(2) 0.51021(14) 0.8575(3) 0.0408(7) Uani 1 1 d . . . . .
C2 C 0.3863(2) 0.54848(14) 0.7242(3) 0.0416(8) Uani 1 1 d . . . . .
C5 C 0.5494(3) 0.49840(15) 0.7282(3) 0.0463(8) Uani 1 1 d . . . . .
H5 H 0.601888 0.465535 0.749042 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4138(3) 0.31323(14) 0.6351(4) 0.0519(9) Uani 1 1 d . . . . .
H10 H 0.483641 0.306708 0.701355 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2469(3) 0.37022(15) 0.5749(4) 0.0512(9) Uani 1 1 d . . . . .
H14 H 0.203066 0.402408 0.600025 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2277(3) 0.41320(15) 0.9978(4) 0.0511(8) Uani 1 1 d . . . . .
H7 H 0.245697 0.370605 1.038791 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5579(3) 0.55746(16) 0.6576(4) 0.0555(9) Uani 1 1 d . . . . .
H6 H 0.617042 0.569653 0.624549 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2284(3) 0.68651(15) 0.7739(4) 0.0508(8) Uani 1 1 d . . . . .
C15 C 0.2103(3) 0.62607(14) 0.6901(4) 0.0460(8) Uani 1 1 d . . . . .
C11 C 0.3740(3) 0.27448(15) 0.4973(4) 0.0647(11) Uani 1 1 d . . . . .
H11 H 0.417377 0.242175 0.471534 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2077(3) 0.33095(16) 0.4366(4) 0.0635(10) Uani 1 1 d . . . . .
H13 H 0.137972 0.337026 0.369671 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2720(3) 0.28343(17) 0.3996(4) 0.0655(11) Uani 1 1 d . . . . .
H12 H 0.245875 0.257247 0.307454 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1636(3) 0.74130(15) 0.7111(4) 0.0619(10) Uani 1 1 d . . . . .
H19 H 0.177343 0.781527 0.766538 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1261(3) 0.62271(16) 0.5440(4) 0.0576(9) Uani 1 1 d . . . . .
C18 C 0.0804(3) 0.73767(18) 0.5706(5) 0.0666(11) Uani 1 1 d . . . . .
C17 C 0.0617(3) 0.67792(19) 0.4883(4) 0.0678(11) Uani 1 1 d . . . . .
H17 H 0.004796 0.674535 0.393582 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1445(3) 0.44796(16) 1.0190(4) 0.0658(10) Uani 1 1 d . . . . .
H8 H 0.099400 0.432437 1.076861 0.079 Uiso 1 1 calc R U . . .
B1 B 0.2797(3) 0.56200(16) 0.7556(4) 0.0416(9) Uani 1 1 d . . . . .
C23 C 0.3169(3) 0.69335(16) 0.9325(4) 0.0792(12) Uani 1 1 d . . . . .
H23A H 0.302469 0.664355 1.012012 0.119 Uiso 1 1 calc R U . . .
H23B H 0.319891 0.738499 0.969660 0.119 Uiso 1 1 calc R U . . .
H23C H 0.384313 0.681521 0.916404 0.119 Uiso 1 1 calc R U . . .
C21 C 0.1070(3) 0.55928(17) 0.4447(4) 0.0931(15) Uani 1 1 d . . . . .
H21A H 0.163676 0.553366 0.395783 0.140 Uiso 1 1 calc R U . . .
H21B H 0.039509 0.562173 0.361331 0.140 Uiso 1 1 calc R U . . .
H21C H 0.105802 0.522119 0.513975 0.140 Uiso 1 1 calc R U . . .
C22 C 0.0109(3) 0.79778(18) 0.5039(5) 0.1026(16) Uani 1 1 d . . . . .
H22A H -0.063230 0.786561 0.486311 0.154 Uiso 1 1 calc R U . . .
H22B H 0.021788 0.811066 0.403049 0.154 Uiso 1 1 calc R U . . .
H22C H 0.030184 0.833714 0.580307 0.154 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 1.929(3) . ?
As1 C9 1.977(3) . ?
As1 C1 1.941(3) . ?
S1 C2 1.730(3) . ?
S1 C6 1.690(3) . ?
S2 C3 1.732(3) . ?
S2 C8 1.701(3) . ?
C4 C3 1.389(4) . ?
C4 C7 1.410(4) . ?
C9 C10 1.383(4) . ?
C9 C14 1.379(4) . ?
C1 C2 1.394(4) . ?
C1 C5 1.420(4) . ?
C3 B1 1.535(4) . ?
C2 B1 1.518(5) . ?
C5 C6 1.354(4) . ?
C10 C11 1.388(4) . ?
C14 C13 1.396(4) . ?
C7 C8 1.348(4) . ?
C20 C15 1.398(4) . ?
C20 C19 1.397(4) . ?
C20 C23 1.513(4) . ?
C15 C16 1.408(4) . ?
C15 B1 1.580(4) . ?
C11 C12 1.361(5) . ?
C13 C12 1.370(4) . ?
C19 C18 1.369(5) . ?
C16 C17 1.389(4) . ?
C16 C21 1.516(4) . ?
C18 C17 1.380(5) . ?
C18 C22 1.518(4) . ?

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
C4 As1 C9 98.78(12) . . ?
C4 As1 C1 98.13(12) . . ?
C1 As1 C9 97.47(11) . . ?
C6 S1 C2 92.78(16) . . ?
C8 S2 C3 92.60(16) . . ?
C3 C4 As1 123.9(2) . . ?
C3 C4 C7 112.8(3) . . ?
C7 C4 As1 123.1(2) . . ?
C10 C9 As1 117.2(2) . . ?
C14 C9 As1 123.9(2) . . ?
C14 C9 C10 118.9(3) . . ?
C2 C1 As1 124.3(2) . . ?
C2 C1 C5 112.9(3) . . ?
C5 C1 As1 122.8(2) . . ?
C4 C3 S2 109.4(2) . . ?
C4 C3 B1 128.4(3) . . ?
B1 C3 S2 122.2(2) . . ?
C1 C2 S1 109.4(2) . . ?
C1 C2 B1 128.0(3) . . ?
B1 C2 S1 122.5(2) . . ?
C6 C5 C1 112.3(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C14 C13 120.3(3) . . ?
C8 C7 C4 113.3(3) . . ?
C5 C6 S1 112.7(3) . . ?
C15 C20 C23 120.9(3) . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 C23 119.4(3) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 B1 122.2(3) . . ?
C16 C15 B1 119.6(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C13 C14 119.9(3) . . ?
C11 C12 C13 120.1(3) . . ?
C18 C19 C20 122.1(3) . . ?
C15 C16 C21 120.1(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 C21 119.7(3) . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C22 121.4(4) . . ?
C17 C18 C22 120.2(4) . . ?
C18 C17 C16 121.4(3) . . ?
C7 C8 S2 111.9(3) . . ?
C3 B1 C15 120.7(3) . . ?
C2 B1 C3 116.6(3) . . ?
C2 B1 C15 122.7(3) . . ?

_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 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a-S_hexane
_database_code_depnum_ccdc_archive 'CCDC 2303724'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 As B S, 0.5(C H4 O)'
_chemical_formula_sum            'C27.50 H26 As B O0.50 S'
_chemical_formula_weight         482.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBAsSO
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3729(6)
_cell_length_b                   14.9082(10)
_cell_length_c                   17.5035(8)
_cell_angle_alpha                86.683(4)
_cell_angle_beta                 81.031(4)
_cell_angle_gamma                75.640(5)
_cell_volume                     2340.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.0320
_cell_measurement_theta_min      2.7720
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0351
1 -2 0 0.0824
1 2 -2 0.1359
-1 -2 2 0.2073
-2 -2 -1 0.2815
2 2 1 0.2407
0 0 -1 0.2445
0 0 1 0.3423

_exptl_crystal_size_max          0.761
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.117
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
-1.0027 1.9941 -0.0055 0.0419 0.1258 -0.0453
1.0027 -1.9941 0.0055 -0.0419 -0.1258 0.0453
1.0003 2.0033 -2.0025 -0.1001 0.0168 -0.1041
-1.0003 -2.0033 2.0025 0.1001 -0.0168 0.1041
-1.9993 -1.9979 -0.9977 0.0130 0.0811 0.1411
1.9993 1.9979 0.9977 -0.0130 -0.0811 -0.1411
-0.0000 0.0014 -1.0008 -0.0395 0.0109 0.0020
0.0000 -0.0014 1.0008 0.0395 -0.0109 -0.0020

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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         2.704
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -72.00  31.00   0.25    1.75    --   30.00  54.00-120.00  412
  2  ω    -71.00 -45.00   0.25    1.75    --   30.00  54.00   0.00  104
  3  ω     18.00  44.00   0.25    1.75    --   30.00  54.00   0.00  104
  4  ω    -74.00 109.00   0.25    1.75    --   30.00  54.00 120.00  732
;
_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      -0.0315093000
_diffrn_orient_matrix_UB_12      0.0052838000
_diffrn_orient_matrix_UB_13      0.0395248000
_diffrn_orient_matrix_UB_21      -0.0653360000
_diffrn_orient_matrix_UB_22      0.0301821000
_diffrn_orient_matrix_UB_23      -0.0108357000
_diffrn_orient_matrix_UB_31      -0.0312111000
_diffrn_orient_matrix_UB_32      -0.0383942000
_diffrn_orient_matrix_UB_33      -0.0020253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6751
_reflns_number_total             9569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.027
_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)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1839
_refine_special_details          ?
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C35(H35), C34(H34), C33(H33), C5(H5), C9(H9), C11(H11), C27(H27),
 C50(H50), C6(H6), C36(H36), C24(H24), C39(H39), C51(H51), C12(H12), C10(H10),
 C25(H25), C23(H23), C8(H8), C42(H42), C7(H7), C52(H52), C38(H38), C44(H44),
 C15(H15), C26(H26), C54(H54), C53(H53), C37(H37), C17(H17)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C55(H55A,H55B,H55C), C20(H20A,H20B,H20C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.64048(5) 0.18702(3) 0.07954(3) 0.02102(15) Uani 1 1 d . . . . .
As1 As 0.70236(5) 0.67965(3) 0.44550(3) 0.02313(15) Uani 1 1 d . . . . .
S2 S 0.74772(16) 0.06448(9) 0.12947(8) 0.0345(3) Uani 1 1 d . . . . .
S1 S 0.87883(16) 0.56744(9) 0.45608(8) 0.0351(3) Uani 1 1 d . . . . .
C29 C 0.5018(5) 0.3674(3) 0.1493(2) 0.0184(9) Uani 1 1 d . . . . .
C22 C 0.6024(5) 0.7324(3) 0.5438(3) 0.0219(10) Uani 1 1 d . . . . .
C32 C 0.7694(5) 0.3062(3) 0.1525(3) 0.0221(10) Uani 1 1 d . . . . .
H32 H 0.856694 0.258090 0.140165 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5153(5) 0.4459(3) 0.1863(3) 0.0228(10) Uani 1 1 d . . . . .
H35 H 0.429424 0.495403 0.197197 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3205(5) 0.2750(3) 0.0909(2) 0.0184(9) Uani 1 1 d . . . . .
O1 O 0.8216(5) 0.3777(3) 0.3898(3) 0.0570(12) Uani 1 1 d . . . . .
H1 H 0.823628 0.431739 0.399764 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6370(5) 0.2978(3) 0.1329(2) 0.0198(9) Uani 1 1 d . . . . .
C40 C 0.2081(5) 0.4469(3) 0.1449(3) 0.0193(9) Uani 1 1 d . . . . .
C34 C 0.6475(5) 0.4544(3) 0.2074(3) 0.0242(10) Uani 1 1 d . . . . .
H34 H 0.650343 0.507962 0.233446 0.029 Uiso 1 1 calc R U . . .
C33 C 0.7777(5) 0.3837(3) 0.1901(3) 0.0242(10) Uani 1 1 d . . . . .
H33 H 0.869341 0.388899 0.203951 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5120(6) 0.5703(3) 0.4051(3) 0.0273(11) Uani 1 1 d . . . . .
H5 H 0.576988 0.520419 0.428077 0.033 Uiso 1 1 calc R U . . .
C49 C 0.7373(5) 0.2037(3) -0.0250(3) 0.0238(10) Uani 1 1 d . . . . .
C9 C 0.8946(5) 0.7987(3) 0.3873(3) 0.0242(10) Uani 1 1 d . . . . .
H9 H 0.967565 0.754950 0.411106 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8211(5) 0.9422(3) 0.3175(3) 0.0271(11) Uani 1 1 d . . . . .
H11 H 0.844119 0.996465 0.292992 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1254(5) 0.4647(3) 0.2196(3) 0.0222(10) Uani 1 1 d . . . . .
C31 C 0.4367(5) 0.1956(3) 0.0684(3) 0.0225(10) Uani 1 1 d . . . . .
C27 C 0.6530(6) 0.7993(3) 0.5766(3) 0.0273(11) Uani 1 1 d . . . . .
H27 H 0.737078 0.819372 0.551007 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6408(5) 0.8482(3) 0.3544(3) 0.0204(10) Uani 1 1 d . . . . .
C50 C 0.8593(5) 0.1359(3) -0.0563(3) 0.0275(11) Uani 1 1 d . . . . .
H50 H 0.895440 0.081632 -0.026960 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7524(5) 0.7845(3) 0.3879(2) 0.0196(9) Uani 1 1 d . . . . .
C43 C -0.0512(5) 0.5934(3) 0.1692(3) 0.0282(11) Uani 1 1 d . . . . .
C6 C 0.3868(6) 0.5567(3) 0.3781(3) 0.0296(11) Uani 1 1 d . . . . .
H6 H 0.366433 0.497160 0.383022 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4084(6) 0.1229(3) 0.0316(3) 0.0320(12) Uani 1 1 d . . . . .
H36 H 0.487639 0.070763 0.016376 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4123(6) 0.7380(3) 0.6533(3) 0.0314(12) Uani 1 1 d . . . . .
H24 H 0.332000 0.715335 0.680446 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1787(6) 0.2731(3) 0.0768(3) 0.0291(11) Uani 1 1 d . . . . .
H39 H 0.097811 0.323808 0.093234 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3533(5) 0.9167(3) 0.3319(3) 0.0223(10) Uani 1 1 d . . . . .
C1 C 0.5405(5) 0.6580(3) 0.3979(2) 0.0198(9) Uani 1 1 d . . . . .
C51 C 0.9279(6) 0.1485(4) -0.1310(3) 0.0314(12) Uani 1 1 d . . . . .
H51 H 1.010809 0.102219 -0.153255 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2541(5) 0.9673(3) 0.3924(3) 0.0274(11) Uani 1 1 d . . . . .
C12 C 0.6800(5) 0.9269(3) 0.3194(3) 0.0247(10) Uani 1 1 d . . . . .
H12 H 0.607753 0.971759 0.296097 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9268(5) 0.8785(3) 0.3512(3) 0.0266(11) Uani 1 1 d . . . . .
H10 H 1.023100 0.888952 0.349827 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4570(6) 0.8061(3) 0.6848(3) 0.0292(11) Uani 1 1 d . . . . .
H25 H 0.404789 0.832667 0.732320 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4821(5) 0.7012(3) 0.5819(3) 0.0267(11) Uani 1 1 d . . . . .
H23 H 0.447938 0.655220 0.559647 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3235(6) 0.7151(3) 0.3371(3) 0.0273(11) Uani 1 1 d . . . . .
H8 H 0.258497 0.764245 0.313339 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4496(5) 0.7337(3) 0.3637(3) 0.0217(10) Uani 1 1 d . . . . .
C42 C -0.0019(5) 0.5380(3) 0.2303(3) 0.0263(11) Uani 1 1 d . . . . .
H42 H -0.055696 0.549879 0.280791 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2915(6) 0.6289(3) 0.3443(3) 0.0269(11) Uani 1 1 d . . . . .
H7 H 0.205926 0.619389 0.326294 0.032 Uiso 1 1 calc R U . . .
C52 C 0.8766(6) 0.2274(4) -0.1726(3) 0.0355(13) Uani 1 1 d . . . . .
H52 H 0.925725 0.236266 -0.223214 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2500(6) 0.4924(3) 0.0033(3) 0.0295(11) Uani 1 1 d . . . . .
H48A H 0.240182 0.435240 -0.018133 0.044 Uiso 1 1 calc R U . . .
H48B H 0.355084 0.488008 0.006151 0.044 Uiso 1 1 calc R U . . .
H48C H 0.212131 0.545132 -0.030148 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1501(6) 0.2007(4) 0.0400(3) 0.0339(13) Uani 1 1 d . . . . .
H38 H 0.051986 0.203045 0.030787 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1612(5) 0.5058(3) 0.0837(3) 0.0254(11) Uani 1 1 d . . . . .
C14 C 0.3327(6) 0.9436(3) 0.2552(3) 0.0285(11) Uani 1 1 d . . . . .
C44 C 0.0319(5) 0.5771(3) 0.0954(3) 0.0278(11) Uani 1 1 d . . . . .
H44 H -0.000128 0.615026 0.052803 0.033 Uiso 1 1 calc R U . . .
C46 C 0.1696(6) 0.4011(3) 0.2886(3) 0.0273(11) Uani 1 1 d . . . . .
H46A H 0.147606 0.437753 0.335568 0.041 Uiso 1 1 calc R U . . .
H46B H 0.276401 0.371721 0.278878 0.041 Uiso 1 1 calc R U . . .
H46C H 0.113154 0.353316 0.295295 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2149(6) 1.0190(3) 0.2407(3) 0.0313(12) Uani 1 1 d . . . . .
H15 H 0.200806 1.036236 0.188771 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5792(6) 0.8367(3) 0.6474(3) 0.0310(12) Uani 1 1 d . . . . .
H26 H 0.612172 0.882879 0.670020 0.037 Uiso 1 1 calc R U . . .
C47 C -0.1917(6) 0.6721(4) 0.1800(3) 0.0377(13) Uani 1 1 d . . . . .
H47A H -0.228839 0.680093 0.235311 0.057 Uiso 1 1 calc R U . . .
H47B H -0.267908 0.657251 0.153905 0.057 Uiso 1 1 calc R U . . .
H47C H -0.168483 0.729568 0.157696 0.057 Uiso 1 1 calc R U . . .
C54 C 0.6844(6) 0.2827(3) -0.0669(3) 0.0308(12) Uani 1 1 d . . . . .
H54 H 0.601063 0.328801 -0.044746 0.037 Uiso 1 1 calc R U . . .
C53 C 0.7527(7) 0.2950(4) -0.1413(3) 0.0371(13) Uani 1 1 d . . . . .
H53 H 0.715599 0.348829 -0.170905 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2658(6) 0.1252(4) 0.0168(3) 0.0359(13) Uani 1 1 d . . . . .
H37 H 0.248008 0.075508 -0.008923 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4363(6) 0.8931(4) 0.1875(3) 0.0344(12) Uani 1 1 d . . . . .
H19A H 0.514534 0.925705 0.169544 0.052 Uiso 1 1 calc R U . . .
H19B H 0.379682 0.891026 0.145328 0.052 Uiso 1 1 calc R U . . .
H19C H 0.481714 0.829787 0.203840 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1388(6) 1.0414(4) 0.3758(3) 0.0347(13) Uani 1 1 d . . . . .
H17 H 0.071798 1.074211 0.417107 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2766(6) 0.9404(4) 0.4757(3) 0.0350(13) Uani 1 1 d . . . . .
H21A H 0.371672 0.950941 0.484855 0.053 Uiso 1 1 calc R U . . .
H21B H 0.277570 0.874842 0.484898 0.053 Uiso 1 1 calc R U . . .
H21C H 0.195222 0.978260 0.510882 0.053 Uiso 1 1 calc R U . . .
B2 B 0.3470(6) 0.3614(4) 0.1297(3) 0.0198(11) Uani 1 1 d . . . . .
C16 C 0.1203(6) 1.0680(3) 0.3000(3) 0.0337(13) Uani 1 1 d . . . . .
B1 B 0.4808(6) 0.8327(4) 0.3513(3) 0.0233(12) Uani 1 1 d . . . . .
C55 C 0.8868(8) 0.3144(5) 0.4467(4) 0.0518(16) Uani 1 1 d . . . . .
H55A H 0.990284 0.284952 0.426326 0.078 Uiso 1 1 calc R U . . .
H55B H 0.830529 0.266843 0.459293 0.078 Uiso 1 1 calc R U . . .
H55C H 0.884109 0.348142 0.493565 0.078 Uiso 1 1 calc R U . . .
C20 C -0.0025(7) 1.1508(4) 0.2812(4) 0.0550(18) Uani 1 1 d . . . . .
H20A H -0.040403 1.138182 0.234881 0.083 Uiso 1 1 calc R U . . .
H20B H 0.037706 1.205860 0.271806 0.083 Uiso 1 1 calc R U . . .
H20C H -0.083612 1.161655 0.324851 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S2 2.0712(14) . ?
As2 C28 1.935(4) . ?
As2 C49 1.942(5) . ?
As2 C31 1.922(5) . ?
As1 S1 2.0630(14) . ?
As1 C22 1.936(4) . ?
As1 C4 1.928(4) . ?
As1 C1 1.941(5) . ?
C29 C35 1.412(6) . ?
C29 C28 1.426(6) . ?
C29 B2 1.567(7) . ?
C22 C27 1.391(6) . ?
C22 C23 1.386(6) . ?
C32 C28 1.375(6) . ?
C32 C33 1.387(6) . ?
C35 C34 1.383(7) . ?
C30 C31 1.422(6) . ?
C30 C39 1.396(6) . ?
C30 B2 1.579(6) . ?
O1 C55 1.432(7) . ?
C40 C41 1.416(6) . ?
C40 C45 1.399(7) . ?
C40 B2 1.581(7) . ?
C34 C33 1.405(6) . ?
C5 C6 1.394(7) . ?
C5 C1 1.393(6) . ?
C49 C50 1.387(6) . ?
C49 C54 1.377(7) . ?
C9 C4 1.400(6) . ?
C9 C10 1.391(7) . ?
C11 C12 1.391(7) . ?
C11 C10 1.372(7) . ?
C41 C42 1.400(6) . ?
C41 C46 1.535(7) . ?
C31 C36 1.392(6) . ?
C27 C26 1.395(7) . ?
C3 C4 1.404(6) . ?
C3 C12 1.396(6) . ?
C3 B1 1.582(7) . ?
C50 C51 1.389(7) . ?
C43 C42 1.377(7) . ?
C43 C44 1.402(7) . ?
C43 C47 1.526(6) . ?
C6 C7 1.386(7) . ?
C36 C37 1.392(7) . ?
C24 C25 1.364(7) . ?
C24 C23 1.391(7) . ?
C39 C38 1.389(6) . ?
C13 C18 1.410(6) . ?
C13 C14 1.407(7) . ?
C13 B1 1.565(7) . ?
C1 C2 1.401(6) . ?
C51 C52 1.370(8) . ?
C18 C17 1.393(7) . ?
C18 C21 1.523(7) . ?
C25 C26 1.393(7) . ?
C8 C2 1.428(7) . ?
C8 C7 1.386(7) . ?
C2 B1 1.570(7) . ?
C52 C53 1.396(7) . ?
C48 C45 1.516(6) . ?
C38 C37 1.385(7) . ?
C45 C44 1.396(6) . ?
C14 C15 1.410(7) . ?
C14 C19 1.516(7) . ?
C15 C16 1.370(7) . ?
C54 C53 1.382(7) . ?
C17 C16 1.388(8) . ?
C16 C20 1.524(7) . ?

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
C28 As2 S2 114.81(14) . . ?
C28 As2 C49 105.07(18) . . ?
C49 As2 S2 111.09(14) . . ?
C31 As2 S2 115.15(15) . . ?
C31 As2 C28 105.27(19) . . ?
C31 As2 C49 104.4(2) . . ?
C22 As1 S1 113.26(14) . . ?
C22 As1 C1 102.92(19) . . ?
C4 As1 S1 115.50(14) . . ?
C4 As1 C22 102.94(18) . . ?
C4 As1 C1 103.61(19) . . ?
C1 As1 S1 116.86(14) . . ?
C35 C29 C28 114.7(4) . . ?
C35 C29 B2 120.3(4) . . ?
C28 C29 B2 125.1(4) . . ?
C27 C22 As1 120.2(4) . . ?
C23 C22 As1 119.2(3) . . ?
C23 C22 C27 120.5(4) . . ?
C28 C32 C33 121.1(4) . . ?
C34 C35 C29 123.2(4) . . ?
C31 C30 B2 123.0(4) . . ?
C39 C30 C31 116.2(4) . . ?
C39 C30 B2 120.8(4) . . ?
C29 C28 As2 120.3(3) . . ?
C32 C28 As2 117.1(3) . . ?
C32 C28 C29 122.5(4) . . ?
C41 C40 B2 121.4(4) . . ?
C45 C40 C41 118.2(4) . . ?
C45 C40 B2 120.3(4) . . ?
C35 C34 C33 119.9(4) . . ?
C32 C33 C34 118.6(4) . . ?
C1 C5 C6 119.1(5) . . ?
C50 C49 As2 119.5(4) . . ?
C54 C49 As2 119.7(3) . . ?
C54 C49 C50 120.9(5) . . ?
C10 C9 C4 118.5(5) . . ?
C10 C11 C12 119.6(4) . . ?
C40 C41 C46 120.4(4) . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 C46 119.5(4) . . ?
C30 C31 As2 122.4(3) . . ?
C36 C31 As2 116.8(4) . . ?
C36 C31 C30 120.6(4) . . ?
C22 C27 C26 119.4(5) . . ?
C4 C3 B1 123.9(4) . . ?
C12 C3 C4 116.1(4) . . ?
C12 C3 B1 120.0(4) . . ?
C49 C50 C51 119.1(5) . . ?
C9 C4 As1 118.4(3) . . ?
C9 C4 C3 122.5(4) . . ?
C3 C4 As1 118.8(3) . . ?
C42 C43 C44 118.6(4) . . ?
C42 C43 C47 122.0(5) . . ?
C44 C43 C47 119.4(5) . . ?
C7 C6 C5 121.0(5) . . ?
C31 C36 C37 121.1(5) . . ?
C25 C24 C23 121.1(5) . . ?
C38 C39 C30 123.3(4) . . ?
C18 C13 B1 119.8(4) . . ?
C14 C13 C18 118.2(4) . . ?
C14 C13 B1 121.9(4) . . ?
C5 C1 As1 118.8(4) . . ?
C5 C1 C2 122.9(4) . . ?
C2 C1 As1 118.1(3) . . ?
C52 C51 C50 120.3(5) . . ?
C13 C18 C21 118.9(4) . . ?
C17 C18 C13 120.4(5) . . ?
C17 C18 C21 120.7(5) . . ?
C11 C12 C3 122.4(5) . . ?
C11 C10 C9 120.8(5) . . ?
C24 C25 C26 120.0(5) . . ?
C22 C23 C24 119.1(5) . . ?
C7 C8 C2 123.1(5) . . ?
C1 C2 C8 115.2(4) . . ?
C1 C2 B1 124.7(4) . . ?
C8 C2 B1 120.1(4) . . ?
C43 C42 C41 121.6(4) . . ?
C6 C7 C8 118.7(5) . . ?
C51 C52 C53 120.5(5) . . ?
C37 C38 C39 119.4(5) . . ?
C40 C45 C48 120.2(4) . . ?
C44 C45 C40 120.7(4) . . ?
C44 C45 C48 119.0(5) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 C19 121.0(4) . . ?
C15 C14 C19 119.2(5) . . ?
C45 C44 C43 120.8(5) . . ?
C16 C15 C14 121.2(5) . . ?
C25 C26 C27 119.9(5) . . ?
C49 C54 C53 119.9(5) . . ?
C54 C53 C52 119.3(5) . . ?
C38 C37 C36 119.3(4) . . ?
C16 C17 C18 121.0(5) . . ?
C29 B2 C30 123.7(4) . . ?
C29 B2 C40 120.0(4) . . ?
C30 B2 C40 116.3(4) . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 C20 119.2(5) . . ?
C17 C16 C20 121.5(5) . . ?
C13 B1 C3 119.3(4) . . ?
C13 B1 C2 119.4(4) . . ?
C2 B1 C3 121.2(4) . . ?

_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.555
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a-AuCl
_database_code_depnum_ccdc_archive 'CCDC 2303723'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 As2 Au2 B2 Cl2, C H2 Cl2'
_chemical_formula_sum            'C55 H50 As2 Au2 B2 Cl4'
_chemical_formula_weight         1418.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBAsClAu
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'
Au Au -2.0133 8.8022 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0967(3)
_cell_length_b                   15.1687(7)
_cell_length_c                   20.2163(5)
_cell_angle_alpha                68.133(3)
_cell_angle_beta                 88.064(2)
_cell_angle_gamma                83.955(3)
_cell_volume                     2574.40(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7450
_cell_measurement_theta_min      2.8090
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.176
_exptl_absorpt_coefficient_mu    7.212
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.819
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 2 0.1092
-1 -2 -1 0.1494
-7 3 -20 0.1129
6 18 0 0.1796
2 -12 15 0.1107
8 -5 -22 0.0412
-9 8 19 0.1111
-9 13 13 0.0989

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
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
1.0003 1.0034 1.5021 0.0901 0.0246 -0.0185
-1.0001 -2.0025 -0.9999 -0.1071 -0.0211 -0.0393
-6.9091 2.6314 -20.3731 -0.5361 -0.1139 0.8365
5.9753 18.3915 -0.0065 0.7092 0.1507 0.6887
1.7629 -12.1831 15.0160 0.0000 0.0000 -1.0000
7.9157 -5.0532 -21.8155 -0.0992 0.9435 0.3162
-8.7420 8.2804 19.2404 0.1041 -0.9907 -0.0879
-9.0527 12.5768 12.7311 0.0998 -0.9498 0.2964

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_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         2.562
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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 -45.00   0.15    5.00    --   30.00  54.00 -30.00  180
  2  ω      8.00  34.10   0.15    5.00    --   30.00  54.00 -30.00  174
  3  ω    -72.00  33.00   0.15    5.00    --   30.00  54.00-150.00  700
  4  ω    -74.00 108.10   0.15    5.00    --   30.00  54.00  90.00 1214
;
_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      0.0435545000
_diffrn_orient_matrix_UB_12      0.0244135000
_diffrn_orient_matrix_UB_13      0.0146944000
_diffrn_orient_matrix_UB_21      0.0632279000
_diffrn_orient_matrix_UB_22      -0.0123525000
_diffrn_orient_matrix_UB_23      -0.0174450000
_diffrn_orient_matrix_UB_31      -0.0159351000
_diffrn_orient_matrix_UB_32      0.0426159000
_diffrn_orient_matrix_UB_33      -0.0301488000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8579
_reflns_number_total             10513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      0.993
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01Q(H01z,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C015(H015), C01A(H01d), C01B(H01e), C01C(H01f),
 C01D(H01g), C01F(H01h), C01G(H01i), C01H(H01j), C01K(H01K), C01M(H01M)
2.c Idealised Me refined as rotating group:
 C018(H01a,H01b,H01c), C01O(H01l,H01n,H01o), C01P(H01p,H01q,H01r), C01R(H01s,
 H01t,H01u), C01S(H01v,H01w,H01x), C01T(H01y,Ha,Hb)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au01 Au 0.10399(2) 0.44925(2) 0.25243(2) 0.01887(6) Uani 1 1 d . . . . .
Au02 Au 0.25286(2) 0.34191(2) 0.16752(2) 0.01735(5) Uani 1 1 d . . . . .
As03 As 0.41429(5) 0.24216(3) 0.25874(3) 0.01637(11) Uani 1 1 d . . . . .
As04 As 0.23748(5) 0.58188(3) 0.19801(3) 0.01812(11) Uani 1 1 d . . . . .
Cl05 Cl -0.03678(14) 0.32713(9) 0.31584(7) 0.0269(3) Uani 1 1 d . . . . .
Cl06 Cl 0.10894(13) 0.43503(8) 0.07081(6) 0.0237(3) Uani 1 1 d . . . . .
Cl07 Cl -0.20040(19) 0.54472(12) 0.45385(9) 0.0482(4) Uani 1 1 d . . . . .
Cl08 Cl -0.1724(2) 0.61958(12) 0.29860(9) 0.0584(5) Uani 1 1 d . . . . .
C009 C 0.2981(5) 0.6348(3) 0.2649(3) 0.0185(10) Uani 1 1 d . . . . .
C00A C 0.3634(6) 0.1136(3) 0.3058(3) 0.0195(10) Uani 1 1 d . . . . .
C00B C 0.4473(5) 0.2818(3) 0.3377(2) 0.0176(10) Uani 1 1 d . . . . .
C00C C 0.4254(5) 0.5656(3) 0.1528(3) 0.0179(10) Uani 1 1 d . . . . .
C00D C 0.2145(5) 0.0993(3) 0.3173(3) 0.0214(11) Uani 1 1 d . . . . .
H00D H 0.142486 0.150974 0.301012 0.026 Uiso 1 1 calc R U . . .
C00E C 0.6105(5) 0.2269(3) 0.2240(3) 0.0177(10) Uani 1 1 d . . . . .
C00F C 0.3304(6) 0.5732(3) 0.3346(3) 0.0223(11) Uani 1 1 d . . . . .
H00F H 0.310625 0.509810 0.349862 0.027 Uiso 1 1 calc R U . . .
C00G C 0.3457(6) 0.2670(3) 0.3924(3) 0.0244(11) Uani 1 1 d . . . . .
H00G H 0.260917 0.238391 0.390976 0.029 Uiso 1 1 calc R U . . .
C00H C 0.5580(6) 0.5472(3) 0.1915(3) 0.0239(11) Uani 1 1 d . . . . .
H00H H 0.555471 0.539853 0.239287 0.029 Uiso 1 1 calc R U . . .
C00I C 0.3261(6) 0.7316(3) 0.2395(3) 0.0221(11) Uani 1 1 d . . . . .
C00J C 0.1394(6) 0.6913(3) 0.1235(3) 0.0229(11) Uani 1 1 d . . . . .
C00K C 0.4301(6) 0.5753(3) 0.0816(3) 0.0215(11) Uani 1 1 d . . . . .
H00K H 0.342718 0.585799 0.056009 0.026 Uiso 1 1 calc R U . . .
C00L C 0.6619(5) 0.3044(3) 0.1699(3) 0.0202(11) Uani 1 1 d . . . . .
H00L H 0.600038 0.360532 0.149567 0.024 Uiso 1 1 calc R U . . .
C00M C 0.7010(5) 0.1389(3) 0.2571(3) 0.0190(11) Uani 1 1 d . . . . .
C00N C 0.5727(6) 0.3271(3) 0.3388(3) 0.0229(11) Uani 1 1 d . . . . .
H00N H 0.641418 0.337817 0.302179 0.028 Uiso 1 1 calc R U . . .
C00O C 0.5646(6) 0.5695(3) 0.0489(3) 0.0238(11) Uani 1 1 d . . . . .
H00O H 0.567129 0.577686 0.000964 0.029 Uiso 1 1 calc R U . . .
C00P C 0.8062(6) 0.2980(3) 0.1461(3) 0.0252(12) Uani 1 1 d . . . . .
H00P H 0.841184 0.349579 0.109546 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.6921(6) 0.5400(3) 0.1588(3) 0.0260(12) Uani 1 1 d . . . . .
H00Q H 0.779386 0.527527 0.184846 0.031 Uiso 1 1 calc R U . . .
C00R C 0.4764(5) 0.0372(3) 0.3297(3) 0.0192(10) Uani 1 1 d . . . . .
C00S C 0.8979(6) 0.2141(3) 0.1770(3) 0.0247(11) Uani 1 1 d . . . . .
H00S H 0.994557 0.209716 0.161226 0.030 Uiso 1 1 calc R U . . .
C00T C 0.1796(6) 0.7834(3) 0.1124(3) 0.0251(12) Uani 1 1 d . . . . .
C00U C 0.3879(6) 0.7622(4) 0.2889(3) 0.0268(12) Uani 1 1 d . . . . .
H00U H 0.406255 0.825831 0.274633 0.032 Uiso 1 1 calc R U . . .
C00V C 0.8464(5) 0.1370(3) 0.2313(3) 0.0228(11) Uani 1 1 d . . . . .
H00V H 0.910379 0.081803 0.251464 0.027 Uiso 1 1 calc R U . . .
C00W C 0.5934(6) 0.3558(4) 0.3948(3) 0.0293(13) Uani 1 1 d . . . . .
H00W H 0.676403 0.386379 0.395633 0.035 Uiso 1 1 calc R U . . .
C00X C 0.2827(6) -0.0695(3) 0.3778(3) 0.0238(11) Uani 1 1 d . . . . .
H00X H 0.255995 -0.131007 0.401373 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.1736(6) 0.0078(3) 0.3530(3) 0.0235(11) Uani 1 1 d . . . . .
H00Y H 0.074263 -0.002131 0.360415 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.0384(6) 0.6750(4) 0.0801(3) 0.0275(12) Uani 1 1 d . . . . .
H00Z H 0.015246 0.613438 0.088685 0.033 Uiso 1 1 calc R U . . .
C010 C 0.3928(6) 0.6074(3) 0.3815(3) 0.0258(12) Uani 1 1 d . . . . .
H010 H 0.414200 0.566976 0.428285 0.031 Uiso 1 1 calc R U . . .
C011 C 0.2829(6) 0.9848(3) 0.1436(3) 0.0276(12) Uani 1 1 d . . . . .
C012 C 0.4928(6) 0.3398(3) 0.4496(3) 0.0273(12) Uani 1 1 d . . . . .
H012 H 0.508575 0.359593 0.486918 0.033 Uiso 1 1 calc R U . . .
C013 C 0.3687(6) 0.2946(4) 0.4496(3) 0.0296(13) Uani 1 1 d . . . . .
H013 H 0.301785 0.282720 0.486976 0.036 Uiso 1 1 calc R U . . .
C014 C 0.3597(6) 0.9030(3) 0.1355(3) 0.0229(11) Uani 1 1 d . . . . .
C015 C 0.3510(7) 1.0702(4) 0.1222(3) 0.0308(13) Uani 1 1 d . . . . .
H015 H 0.301480 1.123603 0.128147 0.037 Uiso 1 1 calc R U . . .
C016 C 0.9591(6) -0.1956(4) 0.4387(3) 0.0302(13) Uani 1 1 d . . . . .
C017 C 0.8144(6) -0.1086(3) 0.3303(3) 0.0231(11) Uani 1 1 d . . . . .
C018 C 0.1333(7) 0.9789(4) 0.1775(3) 0.0351(14) Uani 1 1 d . . . . .
H01A H 0.074603 0.944326 0.158863 0.053 Uiso 1 1 calc R U . . .
H01B H 0.085635 1.042146 0.167154 0.053 Uiso 1 1 calc R U . . .
H01C H 0.143873 0.946437 0.228153 0.053 Uiso 1 1 calc R U . . .
C019 C 0.5022(6) 0.9079(4) 0.1077(3) 0.0263(12) Uani 1 1 d . . . . .
C01A C -0.0283(7) 0.7534(4) 0.0229(3) 0.0358(15) Uani 1 1 d . . . . .
H01D H -0.096306 0.743867 -0.006496 0.043 Uiso 1 1 calc R U . . .
C01B C 0.9134(6) -0.1856(4) 0.3718(3) 0.0320(14) Uani 1 1 d . . . . .
H01E H 0.949192 -0.231421 0.353461 0.038 Uiso 1 1 calc R U . . .
C01C C 0.4224(7) 0.7013(4) 0.3580(3) 0.0313(13) Uani 1 1 d . . . . .
H01F H 0.465990 0.723804 0.388767 0.038 Uiso 1 1 calc R U . . .
C01D C 0.6975(6) 0.5514(3) 0.0872(3) 0.0245(11) Uani 1 1 d . . . . .
H01G H 0.787774 0.546991 0.065060 0.029 Uiso 1 1 calc R U . . .
C01E C 0.7590(5) -0.0397(3) 0.3576(3) 0.0212(11) Uani 1 1 d . . . . .
C01F C 0.9047(6) -0.1267(4) 0.4657(3) 0.0322(14) Uani 1 1 d . . . . .
H01H H 0.934712 -0.132545 0.510785 0.039 Uiso 1 1 calc R U . . .
C01G C 0.4303(6) -0.0541(3) 0.3671(3) 0.0222(11) Uani 1 1 d . . . . .
H01I H 0.501575 -0.105769 0.385236 0.027 Uiso 1 1 calc R U . . .
C01H C 0.1110(6) 0.8592(4) 0.0536(3) 0.0293(13) Uani 1 1 d . . . . .
H01J H 0.135752 0.920796 0.043363 0.035 Uiso 1 1 calc R U . . .
B01I B 0.2884(7) 0.8050(4) 0.1618(3) 0.0217(12) Uani 1 1 d . . . . .
C01J C 0.4927(7) 1.0759(4) 0.0920(3) 0.0328(14) Uani 1 1 d . . . . .
C01K C 0.0077(7) 0.8444(4) 0.0105(3) 0.0374(15) Uani 1 1 d . . . . .
H01K H -0.037396 0.896105 -0.026767 0.045 Uiso 1 1 calc R U . . .
B01L B 0.6448(6) 0.0481(4) 0.3145(3) 0.0191(12) Uani 1 1 d . . . . .
C01M C 0.5654(6) 0.9946(4) 0.0861(3) 0.0314(13) Uani 1 1 d . . . . .
H01M H 0.660102 0.997433 0.067088 0.038 Uiso 1 1 calc R U . . .
C01N C 0.8048(6) -0.0479(4) 0.4263(3) 0.0284(12) Uani 1 1 d . . . . .
C01O C 0.7655(6) -0.1031(4) 0.2582(3) 0.0330(14) Uani 1 1 d . . . . .
H01L H 0.830266 -0.146181 0.243198 0.050 Uiso 1 1 calc R U . . .
H01N H 0.768904 -0.039091 0.224324 0.050 Uiso 1 1 calc R U . . .
H01O H 0.666311 -0.120360 0.261245 0.050 Uiso 1 1 calc R U . . .
C01P C 1.0636(7) -0.2804(4) 0.4831(4) 0.0477(18) Uani 1 1 d . . . . .
H01P H 1.007318 -0.329482 0.514264 0.072 Uiso 1 1 calc R U . . .
H01Q H 1.126790 -0.260691 0.511038 0.072 Uiso 1 1 calc R U . . .
H01R H 1.122699 -0.304678 0.452256 0.072 Uiso 1 1 calc R U . . .
C01Q C -0.0875(8) 0.5459(4) 0.3793(4) 0.0462(17) Uani 1 1 d . . . . .
H01Z H 0.006651 0.568335 0.383215 0.055 Uiso 1 1 calc R U . . .
H H -0.068345 0.481454 0.380023 0.055 Uiso 1 1 calc R U . . .
C01R C 0.5908(7) 0.8197(4) 0.1032(3) 0.0352(14) Uani 1 1 d . . . . .
H01S H 0.641583 0.784608 0.147521 0.053 Uiso 1 1 calc R U . . .
H01T H 0.661597 0.838602 0.065412 0.053 Uiso 1 1 calc R U . . .
H01U H 0.525298 0.780089 0.093669 0.053 Uiso 1 1 calc R U . . .
C01S C 0.5683(8) 1.1683(4) 0.0680(3) 0.0459(17) Uani 1 1 d . . . . .
H01V H 0.500153 1.218877 0.071970 0.069 Uiso 1 1 calc R U . . .
H01W H 0.598813 1.184673 0.019294 0.069 Uiso 1 1 calc R U . . .
H01X H 0.653140 1.159266 0.097609 0.069 Uiso 1 1 calc R U . . .
C01T C 0.7486(7) 0.0261(5) 0.4556(3) 0.0449(17) Uani 1 1 d . . . . .
H01Y H 0.761752 0.088292 0.420962 0.067 Uiso 1 1 calc R U . . .
HA H 0.802495 0.016030 0.498242 0.067 Uiso 1 1 calc R U . . .
HB H 0.645493 0.021452 0.466446 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au01 Au02 2.9819(3) . ?
Au01 As04 2.3468(5) . ?
Au01 Cl05 2.3097(13) . ?
Au02 As03 2.3415(5) . ?
Au02 Cl06 2.2930(11) . ?
As03 C00A 1.924(5) . ?
As03 C00B 1.946(4) . ?
As03 C00E 1.919(5) . ?
As04 C009 1.931(4) . ?
As04 C00C 1.947(5) . ?
As04 C00J 1.933(5) . ?
Cl07 C01Q 1.790(7) . ?
Cl08 C01Q 1.747(6) . ?
C009 C00F 1.391(7) . ?
C009 C00I 1.411(6) . ?
C00A C00D 1.392(7) . ?
C00A C00R 1.413(6) . ?
C00B C00G 1.384(7) . ?
C00B C00N 1.397(7) . ?
C00C C00H 1.406(6) . ?
C00C C00K 1.391(7) . ?
C00D C00Y 1.390(7) . ?
C00E C00L 1.387(7) . ?
C00E C00M 1.431(6) . ?
C00F C010 1.398(7) . ?
C00G C013 1.397(7) . ?
C00H C00Q 1.381(8) . ?
C00I C00U 1.402(7) . ?
C00I B01I 1.574(7) . ?
C00J C00T 1.415(7) . ?
C00J C00Z 1.393(7) . ?
C00K C00O 1.381(7) . ?
C00L C00P 1.389(7) . ?
C00M C00V 1.407(7) . ?
C00M B01L 1.556(8) . ?
C00N C00W 1.382(7) . ?
C00O C01D 1.404(7) . ?
C00P C00S 1.386(7) . ?
C00Q C01D 1.394(7) . ?
C00R C01G 1.410(7) . ?
C00R B01L 1.566(7) . ?
C00S C00V 1.385(7) . ?
C00T C01H 1.417(7) . ?
C00T B01I 1.569(7) . ?
C00U C01C 1.383(7) . ?
C00W C012 1.379(8) . ?
C00X C00Y 1.400(7) . ?
C00X C01G 1.383(7) . ?
C00Z C01A 1.411(7) . ?
C010 C01C 1.375(7) . ?
C011 C014 1.420(7) . ?
C011 C015 1.409(7) . ?
C011 C018 1.499(8) . ?
C012 C013 1.381(8) . ?
C014 C019 1.393(8) . ?
C014 B01I 1.582(7) . ?
C015 C01J 1.405(9) . ?
C016 C01B 1.376(8) . ?
C016 C01F 1.391(8) . ?
C016 C01P 1.519(7) . ?
C017 C01B 1.406(7) . ?
C017 C01E 1.397(7) . ?
C017 C01O 1.508(7) . ?
C019 C01M 1.402(7) . ?
C019 C01R 1.519(7) . ?
C01A C01K 1.381(8) . ?
C01E B01L 1.587(7) . ?
C01E C01N 1.420(7) . ?
C01F C01N 1.414(7) . ?
C01H C01K 1.390(7) . ?
C01J C01M 1.380(8) . ?
C01J C01S 1.532(7) . ?
C01N C01T 1.491(8) . ?

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
As04 Au01 Au02 93.310(14) . . ?
Cl05 Au01 Au02 93.52(3) . . ?
Cl05 Au01 As04 173.03(4) . . ?
As03 Au02 Au01 95.486(14) . . ?
Cl06 Au02 Au01 89.82(3) . . ?
Cl06 Au02 As03 174.51(4) . . ?
C00A As03 Au02 115.53(14) . . ?
C00A As03 C00B 103.0(2) . . ?
C00B As03 Au02 117.89(13) . . ?
C00E As03 Au02 111.83(14) . . ?
C00E As03 C00A 104.1(2) . . ?
C00E As03 C00B 102.7(2) . . ?
C009 As04 Au01 112.53(15) . . ?
C009 As04 C00C 100.7(2) . . ?
C009 As04 C00J 103.2(2) . . ?
C00C As04 Au01 119.21(13) . . ?
C00J As04 Au01 117.57(16) . . ?
C00J As04 C00C 101.1(2) . . ?
C00F C009 As04 118.4(3) . . ?
C00F C009 C00I 122.1(4) . . ?
C00I C009 As04 119.0(3) . . ?
C00D C00A As03 118.2(3) . . ?
C00D C00A C00R 122.0(4) . . ?
C00R C00A As03 119.8(4) . . ?
C00G C00B As03 120.4(4) . . ?
C00G C00B C00N 119.7(4) . . ?
C00N C00B As03 120.0(4) . . ?
C00H C00C As04 119.9(4) . . ?
C00K C00C As04 120.5(4) . . ?
C00K C00C C00H 119.5(5) . . ?
C00Y C00D C00A 119.8(4) . . ?
C00L C00E As03 118.0(3) . . ?
C00L C00E C00M 122.4(5) . . ?
C00M C00E As03 119.5(4) . . ?
C009 C00F C010 119.5(5) . . ?
C00B C00G C013 120.8(5) . . ?
C00Q C00H C00C 120.3(5) . . ?
C009 C00I B01I 124.3(4) . . ?
C00U C00I C009 116.1(4) . . ?
C00U C00I B01I 119.7(4) . . ?
C00T C00J As04 119.1(3) . . ?
C00Z C00J As04 117.9(4) . . ?
C00Z C00J C00T 122.9(4) . . ?
C00O C00K C00C 120.0(5) . . ?
C00E C00L C00P 119.8(4) . . ?
C00E C00M B01L 124.0(5) . . ?
C00V C00M C00E 115.2(5) . . ?
C00V C00M B01L 120.7(4) . . ?
C00W C00N C00B 119.2(5) . . ?
C00K C00O C01D 120.8(5) . . ?
C00S C00P C00L 119.6(5) . . ?
C00H C00Q C01D 120.4(5) . . ?
C00A C00R B01L 124.1(4) . . ?
C01G C00R C00A 116.3(5) . . ?
C01G C00R B01L 119.5(4) . . ?
C00V C00S C00P 120.5(5) . . ?
C00J C00T C01H 115.7(4) . . ?
C00J C00T B01I 124.3(4) . . ?
C01H C00T B01I 119.9(4) . . ?
C01C C00U C00I 122.3(5) . . ?
C00S C00V C00M 122.5(4) . . ?
C012 C00W C00N 120.9(5) . . ?
C01G C00X C00Y 119.8(5) . . ?
C00D C00Y C00X 119.8(5) . . ?
C00J C00Z C01A 118.9(5) . . ?
C01C C010 C00F 119.6(4) . . ?
C014 C011 C018 120.2(5) . . ?
C015 C011 C014 119.4(5) . . ?
C015 C011 C018 120.4(5) . . ?
C00W C012 C013 120.6(5) . . ?
C012 C013 C00G 118.8(6) . . ?
C011 C014 B01I 120.5(5) . . ?
C019 C014 C011 119.6(5) . . ?
C019 C014 B01I 119.9(4) . . ?
C01J C015 C011 120.9(5) . . ?
C01B C016 C01F 118.3(4) . . ?
C01B C016 C01P 121.5(6) . . ?
C01F C016 C01P 120.2(5) . . ?
C01B C017 C01O 119.9(5) . . ?
C01E C017 C01B 119.3(5) . . ?
C01E C017 C01O 120.8(4) . . ?
C014 C019 C01M 119.3(5) . . ?
C014 C019 C01R 120.6(5) . . ?
C01M C019 C01R 120.1(5) . . ?
C01K C01A C00Z 119.9(5) . . ?
C016 C01B C017 122.5(5) . . ?
C010 C01C C00U 120.4(5) . . ?
C00Q C01D C00O 119.0(5) . . ?
C017 C01E B01L 122.1(4) . . ?
C017 C01E C01N 119.5(4) . . ?
C01N C01E B01L 118.3(4) . . ?
C016 C01F C01N 121.7(5) . . ?
C00X C01G C00R 122.3(4) . . ?
C01K C01H C00T 122.1(5) . . ?
C00I B01I C014 118.1(4) . . ?
C00T B01I C00I 121.2(5) . . ?
C00T B01I C014 120.7(4) . . ?
C015 C01J C01S 121.7(5) . . ?
C01M C01J C015 118.2(5) . . ?
C01M C01J C01S 120.1(6) . . ?
C01A C01K C01H 120.4(5) . . ?
C00M B01L C00R 122.4(4) . . ?
C00M B01L C01E 120.1(4) . . ?
C00R B01L C01E 117.5(5) . . ?
C01J C01M C019 122.6(6) . . ?
C01E C01N C01T 120.1(4) . . ?
C01F C01N C01E 118.8(5) . . ?
C01F C01N C01T 121.1(5) . . ?
Cl08 C01Q Cl07 111.6(4) . . ?

_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 2.062
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_triphenylarsine@100K
_database_code_depnum_ccdc_archive 'CCDC 2303726'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 As'
_chemical_formula_sum            'C18 H15 As'
_chemical_formula_weight         306.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C18H15As1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9773(3)
_cell_length_b                   15.1163(5)
_cell_length_c                   17.7332(7)
_cell_angle_alpha                84.333(3)
_cell_angle_beta                 80.134(3)
_cell_angle_gamma                87.199(3)
_cell_volume                     2883.36(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7038
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.6880
_cell_measurement_theta_min      2.7860
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.711
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.4337
0 0 1 0.1151
0 0 -1 0.1847
2 1 -2 0.3302
-2 -1 1 0.4514
0 1 2 0.2021
1 1 2 0.2769
-1 -1 -2 0.3924
0 1 0 0.3276
0 -1 0 0.3603
-8 12 -17 0.4172
2 -15 -18 0.3090
14 9 5 0.3152
0 -1 2 0.2497
-2 20 8 0.2939
3 -20 -7 0.3172

_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.3
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
1.0000 -0.0000 0.0000 0.0002 -0.0220 0.0618
-0.0000 -0.0000 1.0000 0.0124 0.0383 0.0063
0.0000 0.0000 -1.0000 -0.0124 -0.0383 -0.0063
2.0000 1.0000 -2.0000 0.0188 -0.1380 0.1029
-2.0000 -1.0000 1.0000 -0.0312 0.0997 -0.1093
-0.0000 1.0000 2.0000 0.0681 0.0593 0.0047
1.0000 1.0000 2.0000 0.0683 0.0373 0.0665
-1.0000 -1.0000 -2.0000 -0.0683 -0.0373 -0.0665
-0.0000 1.0000 -0.0000 0.0432 -0.0173 -0.0080
0.0000 -1.0000 0.0000 -0.0432 0.0173 0.0080
-7.6126 11.8491 -16.7042 0.3015 -0.6773 -0.6711
2.2063 -14.6210 -18.2716 -0.8579 -0.4953 0.1370
14.2081 9.3864 5.2677 0.4742 -0.2738 0.8368
-0.0000 -1.0000 2.0000 -0.0183 0.0939 0.0207
-2.4913 20.1395 7.6713 0.9640 -0.0000 -0.2659
2.9855 -20.0232 -7.3345 -0.9547 0.0000 0.2977

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0547
_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       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17539
_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         26.370
_diffrn_reflns_theta_min         2.710
_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 0.999
_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      7.00  33.00   0.50    1.00    --   30.00  54.00 120.00   52
  2  ω    -71.00  33.00   0.50    1.00    --   30.00  54.00   0.00  208
  3  ω    -61.00 -35.00   0.50    1.00    --   30.00  54.00  90.00   52
  4  ω    -73.00 109.00   0.50    1.00    --   30.00  54.00-120.00  364
;
_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      0.0002484000
_diffrn_orient_matrix_UB_12      0.0431552000
_diffrn_orient_matrix_UB_13      0.0124476000
_diffrn_orient_matrix_UB_21      -0.0220299000
_diffrn_orient_matrix_UB_22      -0.0173146000
_diffrn_orient_matrix_UB_23      0.0383018000
_diffrn_orient_matrix_UB_31      0.0618108000
_diffrn_orient_matrix_UB_32      -0.0079768000
_diffrn_orient_matrix_UB_33      0.0063492000
_diffrn_oxdiff_digest_frames     
;
01af595fe72fa3249402b98b12396ed22c0067628d8
;
_diffrn_oxdiff_digest_hkl        
;
018fe1964ad2551d9303c1eb3fa3cb21f82ed0
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9320
_reflns_number_total             11776
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_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     685
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.044
_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)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C14(H14), C31(H31), C10(H10), C12(H12), C45(H45),
 C13(H13), C26(H26), C29(H29), C58(H58), C11(H11), C67(H67), C30(H30), C17(H17),
  C8(H8), C23(H23), C27(H27), C44(H44), C9(H9), C15(H15), C28(H28), C36(H36),
 C32(H32), C6(H6), C68(H68), C4(H4), C49(H49), C63(H63), C69(H69), C64(H64),
 C62(H62), C7(H7), C54(H54), C59(H59), C65(H65), C50(H50), C5(H5), C72(H72),
 C33(H33), C70(H70), C66(H66), C16(H16), C60(H60), C46(H46), C43(H43), C25(H25),
  C40(H40), C47(H47), C24(H24), C48(H48), C42(H42), C52(H52), C34(H34),
 C71(H71), C35(H35), C53(H53), C61(H61), C51(H51), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.94778(3) 0.20529(2) 0.07394(2) 0.01801(8) Uani 1 1 d . . . . .
As2 As 0.56312(3) 0.29714(2) 0.90746(2) 0.01934(8) Uani 1 1 d . . . . .
As4 As 1.35849(3) 0.15077(2) 0.52511(2) 0.02045(8) Uani 1 1 d . . . . .
As3 As 0.86455(3) 0.33117(2) 0.51231(2) 0.02158(8) Uani 1 1 d . . . . .
C18 C 1.0982(3) 0.18388(18) -0.07850(17) 0.0197(6) Uani 1 1 d . . . . .
H18 H 1.153978 0.148967 -0.051422 0.024 Uiso 1 1 calc R . . . .
C3 C 0.9940(3) 0.22365(18) -0.03780(16) 0.0163(6) Uani 1 1 d . . . . .
C21 C 0.4319(3) 0.38410(18) 0.88984(16) 0.0175(6) Uani 1 1 d . . . . .
C56 C 1.2943(3) 0.05777(19) 0.60543(17) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.4165(3) 0.31534(19) 1.06178(18) 0.0210(6) Uani 1 1 d . . . . .
H22 H 0.358866 0.349988 1.036019 0.025 Uiso 1 1 calc R . . . .
C19 C 0.5212(3) 0.27814(18) 1.01930(16) 0.0175(6) Uani 1 1 d . . . . .
C37 C 0.8080(3) 0.22024(19) 0.57110(17) 0.0224(6) Uani 1 1 d . . . . .
C1 C 1.0154(3) 0.31128(18) 0.10347(17) 0.0182(6) Uani 1 1 d . . . . .
C2 C 1.0765(3) 0.11809(18) 0.09620(16) 0.0172(6) Uani 1 1 d . . . . .
C39 C 0.7981(3) 0.41436(19) 0.58797(17) 0.0220(6) Uani 1 1 d . . . . .
C55 C 1.2334(3) 0.15034(18) 0.45844(17) 0.0201(6) Uani 1 1 d . . . . .
C57 C 1.3025(3) 0.25601(19) 0.57857(17) 0.0204(6) Uani 1 1 d . . . . .
C38 C 0.7413(3) 0.35006(19) 0.44438(18) 0.0219(6) Uani 1 1 d . . . . .
C14 C 0.9127(3) 0.27458(18) -0.07869(18) 0.0206(6) Uani 1 1 d . . . . .
H14 H 0.840560 0.301672 -0.051587 0.025 Uiso 1 1 calc R . . . .
C31 C 0.3216(3) 0.36231(19) 0.86753(17) 0.0197(6) Uani 1 1 d . . . . .
H31 H 0.308570 0.302460 0.859725 0.024 Uiso 1 1 calc R . . . .
C10 C 1.2738(3) 0.07432(19) 0.13394(18) 0.0230(7) Uani 1 1 d . . . . .
H10 H 1.348781 0.089886 0.148424 0.028 Uiso 1 1 calc R . . . .
C12 C 1.1419(3) -0.03657(19) 0.10811(18) 0.0237(7) Uani 1 1 d . . . . .
H12 H 1.127036 -0.097185 0.104141 0.028 Uiso 1 1 calc R . . . .
C45 C 0.7791(3) 0.32966(19) 0.36890(17) 0.0239(7) Uani 1 1 d . . . . .
H45 H 0.860430 0.306122 0.353526 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4941(3) 0.19049(19) 0.88028(17) 0.0203(6) Uani 1 1 d . . . . .
C13 C 1.0537(3) 0.02886(19) 0.09266(17) 0.0211(6) Uani 1 1 d . . . . .
H13 H 0.977833 0.012685 0.079681 0.025 Uiso 1 1 calc R . . . .
C26 C 0.6038(3) 0.22690(19) 1.05844(19) 0.0243(7) Uani 1 1 d . . . . .
H26 H 0.675514 0.200647 1.030156 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2494(3) 0.51456(19) 0.86845(18) 0.0233(7) Uani 1 1 d . . . . .
H29 H 0.187022 0.559066 0.861819 0.028 Uiso 1 1 calc R . . . .
C58 C 1.1180(3) 0.1137(2) 0.48032(18) 0.0253(7) Uani 1 1 d . . . . .
H58 H 1.093802 0.088179 0.531534 0.030 Uiso 1 1 calc R . . . .
C11 C 1.2509(3) -0.01401(19) 0.12917(18) 0.0242(7) Uani 1 1 d . . . . .
H11 H 1.310190 -0.059116 0.140394 0.029 Uiso 1 1 calc R . . . .
C67 C 1.1973(3) 0.0699(2) 0.66491(18) 0.0261(7) Uani 1 1 d . . . . .
H67 H 1.157358 0.126786 0.668812 0.031 Uiso 1 1 calc R . . . .
C30 C 0.2312(3) 0.42760(19) 0.85674(17) 0.0217(6) Uani 1 1 d . . . . .
H30 H 0.156780 0.412408 0.841286 0.026 Uiso 1 1 calc R . . . .
C17 C 1.1222(3) 0.1945(2) -0.15866(18) 0.0243(7) Uani 1 1 d . . . . .
H17 H 1.193558 0.166753 -0.185983 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0024(3) 0.3207(2) 0.18193(18) 0.0242(7) Uani 1 1 d . . . . .
H8 H 0.964421 0.275407 0.218047 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3951(3) 0.30239(19) 1.14162(18) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.323405 0.328491 1.170063 0.029 Uiso 1 1 calc R . . . .
C27 C 0.4497(3) 0.47196(19) 0.89963(18) 0.0226(7) Uani 1 1 d . . . . .
H27 H 0.525130 0.487987 0.913191 0.027 Uiso 1 1 calc R . . . .
C44 C 0.7182(3) 0.1694(2) 0.55248(19) 0.0263(7) Uani 1 1 d . . . . .
H44 H 0.675997 0.189675 0.511192 0.032 Uiso 1 1 calc R . . . .
C9 C 1.1869(3) 0.14024(19) 0.11752(17) 0.0203(6) Uani 1 1 d . . . . .
H9 H 1.202815 0.200819 0.120847 0.024 Uiso 1 1 calc R . . . .
C15 C 0.9363(3) 0.28587(19) -0.15830(19) 0.0255(7) Uani 1 1 d . . . . .
H15 H 0.880952 0.320941 -0.185538 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3585(3) 0.5369(2) 0.88986(19) 0.0269(7) Uani 1 1 d . . . . .
H28 H 0.371084 0.596767 0.897871 0.032 Uiso 1 1 calc R . . . .
C36 C 0.5062(3) 0.1779(2) 0.80237(19) 0.0280(7) Uani 1 1 d . . . . .
H36 H 0.545488 0.221403 0.764932 0.034 Uiso 1 1 calc R . . . .
C32 C 0.4388(3) 0.1249(2) 0.93421(19) 0.0240(7) Uani 1 1 d . . . . .
H32 H 0.429815 0.132389 0.987467 0.029 Uiso 1 1 calc R . . . .
C6 C 1.0976(3) 0.4625(2) 0.1551(2) 0.0306(8) Uani 1 1 d . . . . .
H6 H 1.126220 0.514003 0.172465 0.037 Uiso 1 1 calc R . . . .
C68 C 1.1903(3) 0.3011(2) 0.57517(18) 0.0258(7) Uani 1 1 d . . . . .
H68 H 1.134017 0.279869 0.546521 0.031 Uiso 1 1 calc R . . . .
C4 C 1.0684(3) 0.37895(19) 0.05146(19) 0.0239(7) Uani 1 1 d . . . . .
H4 H 1.076855 0.373716 -0.002153 0.029 Uiso 1 1 calc R . . . .
C49 C 0.6220(3) 0.3850(2) 0.46615(19) 0.0275(7) Uani 1 1 d . . . . .
H49 H 0.595316 0.399751 0.517349 0.033 Uiso 1 1 calc R . . . .
C63 C 1.3526(3) -0.0255(2) 0.60054(19) 0.0272(7) Uani 1 1 d . . . . .
H63 H 1.419325 -0.034827 0.560014 0.033 Uiso 1 1 calc R . . . .
C69 C 1.1595(3) 0.3771(2) 0.61333(19) 0.0284(7) Uani 1 1 d . . . . .
H69 H 1.082401 0.407640 0.610735 0.034 Uiso 1 1 calc R . . . .
C64 C 1.3132(3) -0.0954(2) 0.6549(2) 0.0336(8) Uani 1 1 d . . . . .
H64 H 1.353657 -0.152299 0.651944 0.040 Uiso 1 1 calc R . . . .
C62 C 1.2673(3) 0.1883(2) 0.38310(19) 0.0276(7) Uani 1 1 d . . . . .
H62 H 1.345963 0.213994 0.367719 0.033 Uiso 1 1 calc R . . . .
C7 C 1.0441(3) 0.3953(2) 0.20776(19) 0.0284(7) Uani 1 1 d . . . . .
H7 H 1.036157 0.400521 0.261339 0.034 Uiso 1 1 calc R . . . .
C54 C 0.8363(3) 0.5009(2) 0.5719(2) 0.0311(8) Uani 1 1 d . . . . .
H54 H 0.889786 0.517143 0.525018 0.037 Uiso 1 1 calc R . . . .
C59 C 1.0374(3) 0.1141(2) 0.4278(2) 0.0292(7) Uani 1 1 d . . . . .
H59 H 0.958370 0.088880 0.442991 0.035 Uiso 1 1 calc R . . . .
C65 C 1.2153(3) -0.0820(2) 0.7133(2) 0.0314(8) Uani 1 1 d . . . . .
H65 H 1.187629 -0.130000 0.750006 0.038 Uiso 1 1 calc R . . . .
C50 C 0.7198(3) 0.3922(2) 0.65653(19) 0.0339(8) Uani 1 1 d . . . . .
H50 H 0.692111 0.333148 0.668548 0.041 Uiso 1 1 calc R . . . .
C5 C 1.1090(3) 0.4539(2) 0.0770(2) 0.0292(7) Uani 1 1 d . . . . .
H5 H 1.144963 0.499843 0.040845 0.035 Uiso 1 1 calc R . . . .
C72 C 1.3837(3) 0.2884(2) 0.62087(19) 0.0278(7) Uani 1 1 d . . . . .
H72 H 1.460965 0.258188 0.623772 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3968(3) 0.0490(2) 0.9109(2) 0.0325(8) Uani 1 1 d . . . . .
H33 H 0.360808 0.004093 0.948127 0.039 Uiso 1 1 calc R . . . .
C70 C 1.2412(3) 0.4084(2) 0.65512(19) 0.0307(8) Uani 1 1 d . . . . .
H70 H 1.220239 0.460422 0.681233 0.037 Uiso 1 1 calc R . . . .
C66 C 1.1578(3) 0.0004(2) 0.71860(19) 0.0311(8) Uani 1 1 d . . . . .
H66 H 1.091026 0.009599 0.759121 0.037 Uiso 1 1 calc R . . . .
C16 C 1.0413(3) 0.2458(2) -0.19820(18) 0.0264(7) Uani 1 1 d . . . . .
H16 H 1.057569 0.253561 -0.252767 0.032 Uiso 1 1 calc R . . . .
C60 C 1.0729(3) 0.1514(2) 0.3531(2) 0.0312(8) Uani 1 1 d . . . . .
H60 H 1.018065 0.151405 0.317079 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6992(3) 0.3434(2) 0.31602(19) 0.0294(7) Uani 1 1 d . . . . .
H46 H 0.725654 0.329439 0.264571 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6898(3) 0.0880(2) 0.5947(2) 0.0343(8) Uani 1 1 d . . . . .
H43 H 0.629241 0.052544 0.581142 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5827(3) 0.2137(2) 1.13813(19) 0.0275(7) Uani 1 1 d . . . . .
H25 H 0.639887 0.178730 1.164064 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8680(3) 0.1895(2) 0.63157(19) 0.0318(8) Uani 1 1 d . . . . .
H40 H 0.930611 0.223802 0.644294 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5810(3) 0.3773(2) 0.3383(2) 0.0309(8) Uani 1 1 d . . . . .
H47 H 0.526002 0.386499 0.302060 0.037 Uiso 1 1 calc R . . . .
C24 C 0.4780(3) 0.2516(2) 1.17977(19) 0.0282(7) Uani 1 1 d . . . . .
H24 H 0.463268 0.242681 1.234307 0.034 Uiso 1 1 calc R . . . .
C48 C 0.5421(3) 0.3981(2) 0.4129(2) 0.0345(8) Uani 1 1 d . . . . .
H48 H 0.460587 0.421445 0.427837 0.041 Uiso 1 1 calc R . . . .
C42 C 0.7483(3) 0.0584(2) 0.6557(2) 0.0363(8) Uani 1 1 d . . . . .
H42 H 0.726927 0.003601 0.684899 0.044 Uiso 1 1 calc R . . . .
C52 C 0.7211(3) 0.5413(3) 0.6907(2) 0.0410(9) Uani 1 1 d . . . . .
H52 H 0.695059 0.584700 0.725908 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4071(3) 0.0383(2) 0.8331(2) 0.0356(9) Uani 1 1 d . . . . .
H34 H 0.376757 -0.013360 0.817137 0.043 Uiso 1 1 calc R . . . .
C71 C 1.3525(3) 0.3643(2) 0.6588(2) 0.0340(8) Uani 1 1 d . . . . .
H71 H 1.408542 0.385882 0.687416 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4617(3) 0.1032(2) 0.7791(2) 0.0343(8) Uani 1 1 d . . . . .
H35 H 0.468523 0.096207 0.725860 0.041 Uiso 1 1 calc R . . . .
C53 C 0.7985(3) 0.5643(2) 0.6227(2) 0.0397(9) Uani 1 1 d . . . . .
H53 H 0.825692 0.623477 0.610657 0.048 Uiso 1 1 calc R . . . .
C61 C 1.1872(3) 0.1886(2) 0.3306(2) 0.0330(8) Uani 1 1 d . . . . .
H61 H 1.210859 0.214407 0.279454 0.040 Uiso 1 1 calc R . . . .
C51 C 0.6815(4) 0.4557(3) 0.7078(2) 0.0415(9) Uani 1 1 d . . . . .
H51 H 0.627836 0.439953 0.754742 0.050 Uiso 1 1 calc R . . . .
C41 C 0.8378(3) 0.1091(2) 0.6738(2) 0.0383(9) Uani 1 1 d . . . . .
H41 H 0.879195 0.088941 0.715444 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C3 1.955(3) . ?
As1 C1 1.951(3) . ?
As1 C2 1.948(3) . ?
As2 C21 1.947(3) . ?
As2 C19 1.953(3) . ?
As2 C20 1.950(3) . ?
As4 C56 1.964(3) . ?
As4 C55 1.960(3) . ?
As4 C57 1.952(3) . ?
As3 C37 1.954(3) . ?
As3 C39 1.955(3) . ?
As3 C38 1.954(3) . ?
C18 H18 0.9500 . ?
C18 C3 1.388(4) . ?
C18 C17 1.395(4) . ?
C3 C14 1.400(4) . ?
C21 C31 1.399(4) . ?
C21 C27 1.384(4) . ?
C56 C67 1.384(4) . ?
C56 C63 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C19 1.389(4) . ?
C22 C23 1.391(4) . ?
C19 C26 1.394(4) . ?
C37 C44 1.382(4) . ?
C37 C40 1.383(4) . ?
C1 C8 1.395(4) . ?
C1 C4 1.387(4) . ?
C2 C13 1.393(4) . ?
C2 C9 1.395(4) . ?
C39 C54 1.382(4) . ?
C39 C50 1.385(4) . ?
C55 C58 1.386(4) . ?
C55 C62 1.397(4) . ?
C57 C68 1.386(4) . ?
C57 C72 1.393(4) . ?
C38 C45 1.392(4) . ?
C38 C49 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C9 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C12 C11 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C20 C36 1.396(4) . ?
C20 C32 1.392(4) . ?
C13 H13 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C29 C28 1.383(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(4) . ?
C11 H11 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.379(4) . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(4) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C6 C5 1.388(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.384(4) . ?
C7 H7 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.379(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(5) . ?
C5 H5 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(5) . ?
C66 H66 0.9500 . ?
C16 H16 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(5) . ?
C24 H24 0.9500 . ?
C48 H48 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.373(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(6) . ?
C52 C51 1.374(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C71 H71 0.9500 . ?
C35 H35 0.9500 . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C51 H51 0.9500 . ?
C41 H41 0.9500 . ?

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
C1 As1 C3 100.15(11) . . ?
C2 As1 C3 99.39(12) . . ?
C2 As1 C1 99.44(11) . . ?
C21 As2 C19 98.21(12) . . ?
C21 As2 C20 100.10(12) . . ?
C20 As2 C19 99.36(12) . . ?
C55 As4 C56 99.61(12) . . ?
C57 As4 C56 99.58(12) . . ?
C57 As4 C55 100.22(12) . . ?
C37 As3 C39 99.05(13) . . ?
C38 As3 C37 100.22(12) . . ?
C38 As3 C39 99.58(12) . . ?
C3 C18 H18 119.6 . . ?
C3 C18 C17 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C18 C3 As1 123.3(2) . . ?
C18 C3 C14 118.8(3) . . ?
C14 C3 As1 117.7(2) . . ?
C31 C21 As2 123.4(2) . . ?
C27 C21 As2 117.8(2) . . ?
C27 C21 C31 118.7(3) . . ?
C67 C56 As4 124.9(2) . . ?
C67 C56 C63 119.1(3) . . ?
C63 C56 As4 116.1(2) . . ?
C19 C22 H22 119.7 . . ?
C19 C22 C23 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C19 As2 123.6(2) . . ?
C22 C19 C26 118.5(3) . . ?
C26 C19 As2 117.8(2) . . ?
C44 C37 As3 123.6(2) . . ?
C44 C37 C40 119.2(3) . . ?
C40 C37 As3 117.0(2) . . ?
C8 C1 As1 117.0(2) . . ?
C4 C1 As1 124.0(2) . . ?
C4 C1 C8 118.9(3) . . ?
C13 C2 As1 117.3(2) . . ?
C13 C2 C9 119.1(3) . . ?
C9 C2 As1 123.6(2) . . ?
C54 C39 As3 116.5(2) . . ?
C54 C39 C50 118.4(3) . . ?
C50 C39 As3 125.0(2) . . ?
C58 C55 As4 124.8(2) . . ?
C58 C55 C62 119.2(3) . . ?
C62 C55 As4 116.0(2) . . ?
C68 C57 As4 124.4(2) . . ?
C68 C57 C72 118.8(3) . . ?
C72 C57 As4 116.8(2) . . ?
C45 C38 As3 116.5(2) . . ?
C45 C38 C49 119.2(3) . . ?
C49 C38 As3 124.3(2) . . ?
C3 C14 H14 119.7 . . ?
C15 C14 C3 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C21 C31 H31 119.8 . . ?
C30 C31 C21 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C38 C45 H45 119.7 . . ?
C46 C45 C38 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C36 C20 As2 117.7(2) . . ?
C32 C20 As2 123.6(2) . . ?
C32 C20 C36 118.6(3) . . ?
C2 C13 H13 120.0 . . ?
C12 C13 C2 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C19 C26 H26 119.5 . . ?
C25 C26 C19 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C55 C58 H58 119.8 . . ?
C55 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C56 C67 H67 119.5 . . ?
C66 C67 C56 120.9(3) . . ?
C66 C67 H67 119.5 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C1 C8 H8 119.6 . . ?
C7 C8 C1 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C21 C27 H27 119.6 . . ?
C21 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C37 C44 H44 120.2 . . ?
C37 C44 C43 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C2 C9 H9 119.8 . . ?
C10 C9 C2 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C20 C36 H36 119.6 . . ?
C35 C36 C20 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C20 C32 H32 119.7 . . ?
C33 C32 C20 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C57 C68 H68 119.7 . . ?
C57 C68 C69 120.5(3) . . ?
C69 C68 H68 119.7 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C38 C49 H49 120.0 . . ?
C48 C49 C38 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C56 C63 H63 120.0 . . ?
C56 C63 C64 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.1 . . ?
C55 C62 H62 119.7 . . ?
C61 C62 C55 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C39 C54 H54 119.4 . . ?
C53 C54 C39 121.3(3) . . ?
C53 C54 H54 119.4 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.2 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.9 . . ?
C39 C50 H50 119.7 . . ?
C39 C50 C51 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C57 C72 H72 119.8 . . ?
C71 C72 C57 120.4(3) . . ?
C71 C72 H72 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120.1 . . ?
C67 C66 H66 120.1 . . ?
C65 C66 C67 119.8(3) . . ?
C65 C66 H66 120.1 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C37 C40 H40 119.7 . . ?
C37 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C42 H42 120.4 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C72 C71 H71 119.8 . . ?
C70 C71 C72 120.4(3) . . ?
C70 C71 H71 119.8 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.7(3) . . ?
C52 C53 H53 120.1 . . ?
C62 C61 H61 120.2 . . ?
C60 C61 C62 119.7(3) . . ?
C60 C61 H61 120.2 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?

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 C3 C14 C15 -176.2(2) . . . . ?
As1 C1 C8 C7 -177.9(2) . . . . ?
As1 C1 C4 C5 177.0(2) . . . . ?
As1 C2 C13 C12 -179.9(2) . . . . ?
As1 C2 C9 C10 178.8(2) . . . . ?
As2 C21 C31 C30 179.3(2) . . . . ?
As2 C21 C27 C28 -178.4(2) . . . . ?
As2 C19 C26 C25 177.3(2) . . . . ?
As2 C20 C36 C35 178.7(2) . . . . ?
As2 C20 C32 C33 -177.0(2) . . . . ?
As4 C56 C67 C66 179.6(2) . . . . ?
As4 C56 C63 C64 -180.0(2) . . . . ?
As4 C55 C58 C59 -177.7(2) . . . . ?
As4 C55 C62 C61 177.8(2) . . . . ?
As4 C57 C68 C69 -178.1(2) . . . . ?
As4 C57 C72 C71 178.2(3) . . . . ?
As3 C37 C44 C43 175.6(3) . . . . ?
As3 C37 C40 C41 -176.8(3) . . . . ?
As3 C39 C54 C53 -177.7(3) . . . . ?
As3 C39 C50 C51 177.5(3) . . . . ?
As3 C38 C45 C46 -178.1(2) . . . . ?
As3 C38 C49 C48 178.2(2) . . . . ?
C18 C3 C14 C15 -0.6(4) . . . . ?
C18 C17 C16 C15 -0.5(4) . . . . ?
C3 C18 C17 C16 0.3(4) . . . . ?
C3 C14 C15 C16 0.5(4) . . . . ?
C21 C31 C30 C29 -0.4(5) . . . . ?
C21 C27 C28 C29 -1.4(5) . . . . ?
C56 C67 C66 C65 0.1(5) . . . . ?
C56 C63 C64 C65 0.7(5) . . . . ?
C22 C19 C26 C25 -0.5(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C19 C22 C23 C24 -0.4(4) . . . . ?
C19 C26 C25 C24 0.2(4) . . . . ?
C37 C44 C43 C42 1.3(5) . . . . ?
C37 C40 C41 C42 0.5(5) . . . . ?
C1 C8 C7 C6 1.2(5) . . . . ?
C1 C4 C5 C6 0.2(5) . . . . ?
C39 C54 C53 C52 0.0(5) . . . . ?
C39 C50 C51 C52 0.1(6) . . . . ?
C55 C58 C59 C60 0.0(5) . . . . ?
C55 C62 C61 C60 0.1(5) . . . . ?
C57 C68 C69 C70 0.0(5) . . . . ?
C57 C72 C71 C70 0.1(5) . . . . ?
C38 C45 C46 C47 -0.2(4) . . . . ?
C38 C49 C48 C47 -0.5(5) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C31 C21 C27 C28 2.0(4) . . . . ?
C45 C38 C49 C48 0.7(4) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C20 C36 C35 C34 -1.7(5) . . . . ?
C20 C32 C33 C34 -1.4(5) . . . . ?
C13 C2 C9 C10 0.9(4) . . . . ?
C13 C12 C11 C10 -0.9(5) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C58 C55 C62 C61 -0.6(5) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C11 C10 C9 C2 0.0(5) . . . . ?
C11 C12 C13 C2 1.9(5) . . . . ?
C67 C56 C63 C64 0.0(5) . . . . ?
C30 C29 C28 C27 -0.1(5) . . . . ?
C17 C18 C3 As1 175.6(2) . . . . ?
C17 C18 C3 C14 0.2(4) . . . . ?
C8 C1 C4 C5 0.8(4) . . . . ?
C23 C22 C19 As2 -177.0(2) . . . . ?
C23 C22 C19 C26 0.6(4) . . . . ?
C27 C21 C31 C30 -1.1(4) . . . . ?
C44 C37 C40 C41 -0.7(5) . . . . ?
C44 C43 C42 C41 -1.5(5) . . . . ?
C9 C2 C13 C12 -1.8(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C36 C20 C32 C33 0.0(4) . . . . ?
C32 C20 C36 C35 1.5(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C68 C57 C72 C71 0.0(5) . . . . ?
C68 C69 C70 C71 0.0(5) . . . . ?
C4 C1 C8 C7 -1.5(4) . . . . ?
C49 C38 C45 C46 -0.3(4) . . . . ?
C63 C56 C67 C66 -0.4(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C69 C70 C71 C72 -0.1(5) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C62 C55 C58 C59 0.5(4) . . . . ?
C7 C6 C5 C4 -0.5(5) . . . . ?
C54 C39 C50 C51 -0.3(5) . . . . ?
C59 C60 C61 C62 0.3(5) . . . . ?
C50 C39 C54 C53 0.3(5) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C72 C57 C68 C69 0.0(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C43 C42 C41 C40 0.6(5) . . . . ?
C40 C37 C44 C43 -0.2(5) . . . . ?
C53 C52 C51 C50 0.2(6) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?

_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 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phosphaborin@100k
_database_code_depnum_ccdc_archive 'CCDC 2303727'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 B P'
_chemical_formula_sum            'C27 H24 B P'
_chemical_formula_weight         390.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBP
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1146(4)
_cell_length_b                   10.9100(6)
_cell_length_c                   11.5623(5)
_cell_angle_alpha                91.366(4)
_cell_angle_beta                 104.231(4)
_cell_angle_gamma                105.148(4)
_cell_volume                     1070.97(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      32.4710
_cell_measurement_theta_min      2.9540
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1109
0 1 0 0.0809
0 1 -1 0.1374
0 -1 1 0.2332
1 0 0 0.4652
-1 0 0 0.2547

_exptl_crystal_size_max          1.007
_exptl_crystal_size_mid          0.704
_exptl_crystal_size_min          0.192
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
0.0003 -1.0004 0.0010 0.0521 -0.0038 -0.0430
-0.0003 1.0004 -0.0010 -0.0521 0.0038 0.0430
-0.0001 0.9973 -1.0001 -0.0323 0.0635 0.0520
0.0001 -0.9973 1.0001 0.0323 -0.0635 -0.0520
1.0017 -0.0000 -0.0009 0.0238 -0.0415 0.0686
-1.0017 0.0000 0.0009 -0.0238 0.0415 -0.0686

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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         2.607
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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     61.00 101.00   0.50    1.00    --   30.00  54.00-180.00   80
  2  ω    -73.00  30.00   0.50    1.00    --   30.00  54.00  60.00  206
  3  ω    -72.00  31.00   0.50    1.00    --   30.00  54.00 -60.00  206
  4  ω    -73.00  33.00   0.50    1.00    --   30.00  54.00-180.00  212
;
_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      0.0236948000
_diffrn_orient_matrix_UB_12      -0.0520793000
_diffrn_orient_matrix_UB_13      -0.0196348000
_diffrn_orient_matrix_UB_21      -0.0414702000
_diffrn_orient_matrix_UB_22      0.0037537000
_diffrn_orient_matrix_UB_23      -0.0597671000
_diffrn_orient_matrix_UB_31      0.0685166000
_diffrn_orient_matrix_UB_32      0.0430207000
_diffrn_orient_matrix_UB_33      -0.0091424000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3711
_reflns_number_total             4371
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.066
_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)+(0.0628P)²+0.4079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          ?
_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:
 C8(H8), C9(H9), C12(H12), C7(H7), C10(H10), C5(H5), C14(H14), C18(H18),
 C23(H23), C11(H11), C6(H6), C15(H15), C17(H17), C21(H21), C16(H16)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.68820(5) 0.77239(4) 0.91031(4) 0.01776(15) Uani 1 1 d . . . . .
C3 C 0.88388(19) 0.67378(16) 0.79683(14) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.8539(2) 0.78130(17) 0.84678(15) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.5989(2) 0.51872(17) 0.79797(15) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.80647(19) 0.42525(16) 0.71455(15) 0.0164(4) Uani 1 1 d . . . . .
C24 C 0.85441(19) 0.33259(17) 0.78495(15) 0.0172(4) Uani 1 1 d . . . . .
C8 C 0.4862(2) 0.39895(17) 0.76491(15) 0.0198(4) Uani 1 1 d . . . . .
H8 H 0.512443 0.332599 0.726792 0.024 Uiso 1 1 calc R U . . .
C9 C 0.9622(2) 0.90148(17) 0.85936(16) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.940102 0.973429 0.891757 0.024 Uiso 1 1 calc R U . . .
C12 C 1.0284(2) 0.69268(17) 0.76571(15) 0.0181(4) Uani 1 1 d . . . . .
H12 H 1.052545 0.621509 0.733915 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5552(2) 0.61566(17) 0.85315(15) 0.0173(4) Uani 1 1 d . . . . .
C20 C 0.8034(2) 0.41631(17) 0.59196(15) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.3389(2) 0.37480(18) 0.78608(17) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.265901 0.292892 0.763449 0.027 Uiso 1 1 calc R U . . .
C10 C 1.1004(2) 0.91721(18) 0.82548(16) 0.0214(4) Uani 1 1 d . . . . .
H10 H 1.171660 0.999717 0.832964 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5899(2) 0.87599(17) 0.81689(16) 0.0179(4) Uani 1 1 d . . . . .
C5 C 0.4057(2) 0.59031(18) 0.87500(17) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.377906 0.655418 0.913628 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5772(2) 0.98668(17) 0.87178(17) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.618350 1.006196 0.955970 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5286(2) 0.84915(18) 0.69323(16) 0.0221(4) Uani 1 1 d . . . . .
H18 H 0.536090 0.774014 0.654620 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9016(2) 0.23672(17) 0.73461(16) 0.0210(4) Uani 1 1 d . . . . .
H23 H 0.933789 0.174875 0.783630 0.025 Uiso 1 1 calc R U . . .
C11 C 1.1354(2) 0.81159(18) 0.78017(16) 0.0219(4) Uani 1 1 d . . . . .
H11 H 1.232174 0.821379 0.759419 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9028(2) 0.22927(18) 0.61494(17) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.2986(2) 0.47177(19) 0.84094(17) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.197198 0.456271 0.854952 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5046(2) 1.06869(18) 0.80424(18) 0.0259(4) Uani 1 1 d . . . . .
H15 H 0.495856 1.143600 0.842382 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8600(2) 0.33672(18) 0.91660(16) 0.0224(4) Uani 1 1 d . . . . .
H27A H 0.962829 0.390472 0.963017 0.034 Uiso 1 1 calc R U . . .
H27B H 0.844051 0.250158 0.941834 0.034 Uiso 1 1 calc R U . . .
H27C H 0.776850 0.372224 0.930428 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4569(2) 0.93119(19) 0.62624(17) 0.0257(4) Uani 1 1 d . . . . .
H17 H 0.415509 0.912219 0.542015 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8520(2) 0.31971(18) 0.54469(16) 0.0237(4) Uani 1 1 d . . . . .
H21 H 0.850404 0.315415 0.462219 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7465(2) 0.50996(19) 0.51053(16) 0.0265(4) Uani 1 1 d . . . . .
H25A H 0.660029 0.532345 0.534386 0.040 Uiso 1 1 calc R U . . .
H25B H 0.709171 0.471170 0.427546 0.040 Uiso 1 1 calc R U . . .
H25C H 0.833244 0.587121 0.516837 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4453(2) 1.04118(19) 0.68207(18) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.396528 1.097519 0.635894 0.032 Uiso 1 1 calc R U . . .
B1 B 0.7628(2) 0.53952(19) 0.77087(16) 0.0158(4) Uani 1 1 d . . . . .
C26 C 0.9570(3) 0.1263(2) 0.5623(2) 0.0379(5) Uani 1 1 d . . . . .
H26A H 1.070724 0.156346 0.571146 0.057 Uiso 1 1 calc R U . . .
H26B H 0.901788 0.106056 0.477108 0.057 Uiso 1 1 calc R U . . .
H26C H 0.933814 0.049621 0.604543 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 C4 1.8173(17) . ?
P1 C1 1.8165(19) . ?
P1 C13 1.8324(18) . ?
C3 C4 1.413(2) . ?
C3 C12 1.414(2) . ?
C3 B1 1.557(3) . ?
C4 C9 1.399(2) . ?
C2 C8 1.411(2) . ?
C2 C1 1.413(2) . ?
C2 B1 1.561(2) . ?
C19 C24 1.404(2) . ?
C19 C20 1.411(2) . ?
C19 B1 1.576(2) . ?
C24 C23 1.395(2) . ?
C24 C27 1.510(2) . ?
C8 C7 1.382(2) . ?
C9 C10 1.380(2) . ?
C12 C11 1.382(3) . ?
C1 C5 1.404(2) . ?
C20 C21 1.393(2) . ?
C20 C25 1.511(3) . ?
C7 C6 1.394(3) . ?
C10 C11 1.396(3) . ?
C13 C14 1.396(2) . ?
C13 C18 1.394(3) . ?
C5 C6 1.381(3) . ?
C14 C15 1.392(3) . ?
C18 C17 1.385(3) . ?
C23 C22 1.387(3) . ?
C22 C21 1.393(3) . ?
C22 C26 1.511(3) . ?
C15 C16 1.377(3) . ?
C17 C16 1.389(3) . ?

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
C4 P1 C13 100.58(8) . . ?
C1 P1 C4 104.18(8) . . ?
C1 P1 C13 101.59(8) . . ?
C4 C3 C12 117.35(15) . . ?
C4 C3 B1 122.78(15) . . ?
C12 C3 B1 119.83(15) . . ?
C3 C4 P1 123.66(13) . . ?
C9 C4 P1 116.01(13) . . ?
C9 C4 C3 120.09(15) . . ?
C8 C2 C1 117.33(15) . . ?
C8 C2 B1 119.56(15) . . ?
C1 C2 B1 123.10(16) . . ?
C24 C19 C20 118.26(16) . . ?
C24 C19 B1 121.33(14) . . ?
C20 C19 B1 120.38(15) . . ?
C19 C24 C27 120.84(15) . . ?
C23 C24 C19 120.27(15) . . ?
C23 C24 C27 118.88(16) . . ?
C7 C8 C2 122.27(17) . . ?
C10 C9 C4 121.09(16) . . ?
C11 C12 C3 122.00(16) . . ?
C2 C1 P1 123.62(13) . . ?
C5 C1 P1 116.08(13) . . ?
C5 C1 C2 120.12(16) . . ?
C19 C20 C25 120.71(16) . . ?
C21 C20 C19 119.97(17) . . ?
C21 C20 C25 119.32(15) . . ?
C8 C7 C6 119.37(17) . . ?
C9 C10 C11 119.86(17) . . ?
C14 C13 P1 118.58(14) . . ?
C18 C13 P1 122.65(14) . . ?
C18 C13 C14 118.77(17) . . ?
C6 C5 C1 120.72(17) . . ?
C15 C14 C13 120.57(17) . . ?
C17 C18 C13 120.51(18) . . ?
C22 C23 C24 121.78(17) . . ?
C12 C11 C10 119.55(16) . . ?
C23 C22 C21 117.83(16) . . ?
C23 C22 C26 121.14(18) . . ?
C21 C22 C26 121.03(17) . . ?
C5 C6 C7 120.18(16) . . ?
C16 C15 C14 119.95(18) . . ?
C18 C17 C16 120.09(18) . . ?
C22 C21 C20 121.85(16) . . ?
C15 C16 C17 120.11(18) . . ?
C3 B1 C2 120.50(15) . . ?
C3 B1 C19 119.16(15) . . ?
C2 B1 C19 120.33(15) . . ?

_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 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.843
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a-S_methanol
_database_code_depnum_ccdc_archive 'CCDC 2303725'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 As B S'
_chemical_formula_sum            'C27 H24 As B S'
_chemical_formula_weight         466.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H24 As B S'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5976(7)
_cell_length_b                   11.9622(6)
_cell_length_c                   20.8108(11)
_cell_angle_alpha                89.766(4)
_cell_angle_beta                 78.127(5)
_cell_angle_gamma                77.208(5)
_cell_volume                     2278.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.0080
_cell_measurement_theta_min      2.9220
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.1236
0 1 -2 0.1606
2 0 1 0.2505
-2 0 -1 0.1835
0 -1 -1 0.0554
0 1 1 0.1270

_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.182
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
-0.0012 -0.9995 1.9982 0.0749 0.0422 -0.0282
0.0012 0.9995 -1.9982 -0.0749 -0.0422 0.0282
1.9991 -0.0015 1.0033 0.0566 0.0414 0.1344
-1.9991 0.0015 -1.0033 -0.0566 -0.0414 -0.1344
-0.0006 -0.9996 -1.0011 -0.0216 0.0680 0.0027
0.0006 0.9996 1.0011 0.0216 -0.0680 -0.0027

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13851
_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         2.501
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  33.00   0.10    2.50    --   30.00  54.00-180.00 1050
  2  ω     18.00  44.00   0.10    2.50    --   30.00  54.00 -60.00  260
  3  ω    -58.00 -32.00   0.10    2.50    --   30.00  54.00 -90.00  260
  4  ω    -73.00 110.00   0.10    2.50    --   30.00  54.00  60.00 1830
;
_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      0.0121350000
_diffrn_orient_matrix_UB_12      -0.0105929000
_diffrn_orient_matrix_UB_13      0.0321846000
_diffrn_orient_matrix_UB_21      0.0249561000
_diffrn_orient_matrix_UB_22      -0.0594514000
_diffrn_orient_matrix_UB_23      -0.0085959000
_diffrn_orient_matrix_UB_31      0.0723765000
_diffrn_orient_matrix_UB_32      0.0075833000
_diffrn_orient_matrix_UB_33      -0.0102749000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6241
_reflns_number_total             9271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.017
_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)+(0.0588P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_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:
 C10(H10), C48(H48), C11(H11), C13(H13), C39(H39), C21(H21), C41(H41),
 C37(H37), C7(H7), C23(H23), C15(H15), C9(H9), C36(H36), C38(H38), C12(H12),
 C14(H14), C50(H50), C34(H34), C19(H19), C40(H40), C35(H35), C8(H8), C16(H16),
 C17(H17), C18(H18), C42(H42), C44(H44), C45(H45), C46(H46), C43(H43)
2.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C53(H53A,H53B,
 H53C), C52(H52A,H52B,H52C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.17706(5) 0.56378(4) 0.17316(2) 0.01857(14) Uani 1 1 d . . . . .
As2 As 0.70105(5) 0.19804(4) 0.45455(2) 0.01997(14) Uani 1 1 d . . . . .
S1 S 0.25517(14) 0.71332(11) 0.15915(6) 0.0251(3) Uani 1 1 d . . . . .
S2 S 0.79254(15) 0.20101(12) 0.53675(6) 0.0280(3) Uani 1 1 d . . . . .
C31 C 0.8112(5) 0.0789(4) 0.3899(2) 0.0177(10) Uani 1 1 d . . . . .
C2 C 0.1969(5) 0.3654(4) 0.0887(2) 0.0181(10) Uani 1 1 d . . . . .
C1 C 0.2754(5) 0.4424(4) 0.1089(2) 0.0175(10) Uani 1 1 d . . . . .
C3 C -0.0754(5) 0.4880(4) 0.1471(2) 0.0170(10) Uani 1 1 d . . . . .
C10 C 0.2748(5) 0.2832(4) 0.0392(2) 0.0238(11) Uani 1 1 d . . . . .
H10 H 0.227195 0.229397 0.024699 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5061(5) 0.1718(4) 0.4684(2) 0.0206(10) Uani 1 1 d . . . . .
C4 C -0.0254(5) 0.5824(4) 0.1678(2) 0.0178(10) Uani 1 1 d . . . . .
C22 C -0.1502(5) 0.0770(4) 0.0755(2) 0.0239(11) Uani 1 1 d . . . . .
C48 C 0.4553(5) 0.1251(4) 0.1812(2) 0.0234(11) Uani 1 1 d . . . . .
H48 H 0.453623 0.182641 0.149629 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7384(5) 0.0389(4) 0.3456(2) 0.0219(11) Uani 1 1 d . . . . .
C6 C -0.0380(5) 0.2690(4) 0.1015(2) 0.0193(10) Uani 1 1 d . . . . .
C32 C 0.6871(5) 0.3399(4) 0.4088(2) 0.0227(11) Uani 1 1 d . . . . .
C11 C -0.2258(5) 0.5075(4) 0.1487(2) 0.0235(11) Uani 1 1 d . . . . .
H11 H -0.264650 0.445185 0.138077 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5086(5) 0.0573(4) 0.2862(2) 0.0227(11) Uani 1 1 d . . . . .
C13 C -0.2657(6) 0.7060(5) 0.1819(2) 0.0261(11) Uani 1 1 d . . . . .
H13 H -0.328775 0.779979 0.191148 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4619(5) 0.1210(4) 0.4166(2) 0.0210(10) Uani 1 1 d . . . . .
C39 C 0.9737(5) -0.0860(4) 0.2949(2) 0.0235(11) Uani 1 1 d . . . . .
H39 H 1.029133 -0.142603 0.262138 0.028 Uiso 1 1 calc R U . . .
C21 C -0.1024(5) 0.0881(4) 0.1335(2) 0.0243(11) Uani 1 1 d . . . . .
H21 H -0.107122 0.030114 0.164694 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5081(5) 0.1404(4) 0.2376(2) 0.0215(11) Uani 1 1 d . . . . .
C41 C 0.9592(5) 0.0386(5) 0.3877(2) 0.0252(12) Uani 1 1 d . . . . .
H41 H 1.004617 0.067552 0.418418 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3153(6) 0.1115(4) 0.4293(2) 0.0248(11) Uani 1 1 d . . . . .
H37 H 0.280737 0.078853 0.395753 0.030 Uiso 1 1 calc R U . . .
C24 C -0.0862(5) 0.2577(4) 0.0426(2) 0.0223(11) Uani 1 1 d . . . . .
C7 C 0.4216(6) 0.4348(5) 0.0813(2) 0.0263(12) Uani 1 1 d . . . . .
H7 H 0.472095 0.485777 0.096452 0.032 Uiso 1 1 calc R U . . .
C23 C -0.1426(5) 0.1634(4) 0.0311(2) 0.0230(11) Uani 1 1 d . . . . .
H23 H -0.176870 0.158191 -0.008203 0.028 Uiso 1 1 calc R U . . .
C49 C 0.4049(5) 0.0273(5) 0.1702(2) 0.0245(11) Uani 1 1 d . . . . .
C15 C 0.2044(6) 0.3861(4) 0.2675(2) 0.0252(11) Uani 1 1 d . . . . .
H15 H 0.218933 0.334928 0.230703 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4207(6) 0.2784(5) 0.0105(2) 0.0287(12) Uani 1 1 d . . . . .
H9 H 0.470172 0.223150 -0.023993 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0473(5) 0.1831(4) 0.1472(2) 0.0214(11) Uani 1 1 d . . . . .
C36 C 0.2206(6) 0.1471(5) 0.4877(2) 0.0303(13) Uani 1 1 d . . . . .
H36 H 0.123416 0.136642 0.494372 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1866(5) 0.5040(4) 0.2590(2) 0.0216(11) Uani 1 1 d . . . . .
C38 C 0.8260(5) -0.0445(4) 0.2978(2) 0.0236(11) Uani 1 1 d . . . . .
H38 H 0.782067 -0.073317 0.266420 0.028 Uiso 1 1 calc R U . . .
C54 C 0.4720(6) -0.1405(5) 0.3211(2) 0.0288(12) Uani 1 1 d . . . . .
H54A H 0.575028 -0.174022 0.320765 0.043 Uiso 1 1 calc R U . . .
H54B H 0.426402 -0.199464 0.307395 0.043 Uiso 1 1 calc R U . . .
H54C H 0.421485 -0.110613 0.365544 0.043 Uiso 1 1 calc R U . . .
C12 C -0.3193(6) 0.6132(5) 0.1651(2) 0.0278(12) Uani 1 1 d . . . . .
H12 H -0.420175 0.622932 0.165028 0.033 Uiso 1 1 calc R U . . .
C14 C -0.1184(5) 0.6893(4) 0.1851(2) 0.0232(11) Uani 1 1 d . . . . .
H14 H -0.082152 0.750795 0.198943 0.028 Uiso 1 1 calc R U . . .
C50 C 0.4080(5) -0.0557(4) 0.2168(2) 0.0246(11) Uani 1 1 d . . . . .
H50 H 0.373478 -0.122393 0.210052 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4094(6) 0.2115(5) 0.5265(2) 0.0279(12) Uani 1 1 d . . . . .
H34 H 0.441059 0.248058 0.559545 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4613(5) -0.0435(4) 0.2739(2) 0.0216(11) Uani 1 1 d . . . . .
C19 C 0.1671(7) 0.5783(5) 0.3131(2) 0.0346(14) Uani 1 1 d . . . . .
H19 H 0.156924 0.658271 0.307312 0.041 Uiso 1 1 calc R U . . .
C40 C 1.0408(6) -0.0452(5) 0.3398(2) 0.0275(12) Uani 1 1 d . . . . .
H40 H 1.142076 -0.074049 0.337969 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0018(6) 0.1925(5) 0.2113(2) 0.0305(13) Uani 1 1 d . . . . .
H25A H -0.026560 0.132878 0.240264 0.046 Uiso 1 1 calc R U . . .
H25B H -0.044645 0.268224 0.232677 0.046 Uiso 1 1 calc R U . . .
H25C H 0.108215 0.182407 0.202408 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2649(6) 0.1986(5) 0.5375(2) 0.0329(13) Uani 1 1 d . . . . .
H35 H 0.198813 0.224288 0.577959 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4943(6) 0.3535(5) 0.0318(2) 0.0285(12) Uani 1 1 d . . . . .
H8 H 0.594179 0.349078 0.012539 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2010(6) 0.3440(5) 0.3300(2) 0.0292(12) Uani 1 1 d . . . . .
H16 H 0.214081 0.263876 0.336000 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0794(6) 0.3492(5) -0.0079(2) 0.0293(12) Uani 1 1 d . . . . .
H27A H -0.114996 0.327368 -0.045808 0.044 Uiso 1 1 calc R U . . .
H27B H 0.021904 0.356607 -0.022185 0.044 Uiso 1 1 calc R U . . .
H27C H -0.140590 0.422649 0.011766 0.044 Uiso 1 1 calc R U . . .
C53 C 0.3487(6) 0.0109(5) 0.1082(2) 0.0319(13) Uani 1 1 d . . . . .
H53A H 0.321863 -0.063567 0.108329 0.048 Uiso 1 1 calc R U . . .
H53B H 0.425436 0.013388 0.069344 0.048 Uiso 1 1 calc R U . . .
H53C H 0.262761 0.072270 0.106954 0.048 Uiso 1 1 calc R U . . .
C52 C 0.5666(6) 0.2464(4) 0.2473(2) 0.0294(12) Uani 1 1 d . . . . .
H52A H 0.514230 0.286067 0.289339 0.044 Uiso 1 1 calc R U . . .
H52B H 0.552121 0.298208 0.211428 0.044 Uiso 1 1 calc R U . . .
H52C H 0.671144 0.223112 0.247321 0.044 Uiso 1 1 calc R U . . .
C26 C -0.2103(6) -0.0251(5) 0.0616(3) 0.0324(13) Uani 1 1 d . . . . .
H26A H -0.156206 -0.094002 0.078761 0.049 Uiso 1 1 calc R U . . .
H26B H -0.199793 -0.036141 0.014093 0.049 Uiso 1 1 calc R U . . .
H26C H -0.313959 -0.011282 0.083060 0.049 Uiso 1 1 calc R U . . .
B1 B 0.0285(6) 0.3737(5) 0.1151(2) 0.0200(12) Uani 1 1 d . . . . .
C17 C 0.1784(7) 0.4186(5) 0.3835(3) 0.0387(14) Uani 1 1 d . . . . .
H17 H 0.173714 0.390026 0.426347 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1626(7) 0.5359(6) 0.3746(3) 0.0441(16) Uani 1 1 d . . . . .
H18 H 0.148679 0.586883 0.411408 0.053 Uiso 1 1 calc R U . . .
C42 C 0.8126(7) 0.3648(6) 0.3730(3) 0.0524(18) Uani 1 1 d . . . . .
H42 H 0.904056 0.312466 0.370304 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6758(7) 0.5430(5) 0.3427(3) 0.0433(16) Uani 1 1 d . . . . .
H44 H 0.671833 0.612188 0.319883 0.052 Uiso 1 1 calc R U . . .
B2 B 0.5700(7) 0.0731(5) 0.3491(3) 0.0237(13) Uani 1 1 d . . . . .
C45 C 0.5494(7) 0.5178(6) 0.3789(3) 0.0525(18) Uani 1 1 d . . . . .
H45 H 0.458019 0.570023 0.381178 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5562(7) 0.4158(6) 0.4120(3) 0.0493(17) Uani 1 1 d . . . . .
H46 H 0.469190 0.398891 0.436998 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8047(8) 0.4682(6) 0.3402(3) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.891775 0.485741 0.315869 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.0849(13) . ?
As1 C1 1.918(4) . ?
As1 C4 1.933(5) . ?
As1 C5 1.933(5) . ?
As2 S2 2.0812(13) . ?
As2 C31 1.929(5) . ?
As2 C28 1.929(5) . ?
As2 C32 1.935(5) . ?
C31 C30 1.409(6) . ?
C31 C41 1.386(7) . ?
C2 C1 1.426(6) . ?
C2 C10 1.398(6) . ?
C2 B1 1.577(7) . ?
C1 C7 1.386(6) . ?
C3 C4 1.421(6) . ?
C3 C11 1.403(6) . ?
C3 B1 1.561(7) . ?
C10 C9 1.393(6) . ?
C28 C29 1.422(6) . ?
C28 C34 1.377(6) . ?
C4 C14 1.388(7) . ?
C22 C21 1.394(7) . ?
C22 C23 1.387(7) . ?
C22 C26 1.514(6) . ?
C48 C47 1.396(6) . ?
C48 C49 1.398(7) . ?
C30 C38 1.409(7) . ?
C30 B2 1.564(8) . ?
C6 C24 1.414(6) . ?
C6 C20 1.403(6) . ?
C6 B1 1.577(7) . ?
C32 C42 1.372(7) . ?
C32 C46 1.366(8) . ?
C11 C12 1.376(7) . ?
C33 C47 1.415(7) . ?
C33 C51 1.420(6) . ?
C33 B2 1.571(7) . ?
C13 C12 1.397(7) . ?
C13 C14 1.398(7) . ?
C29 C37 1.408(6) . ?
C29 B2 1.587(7) . ?
C39 C38 1.383(7) . ?
C39 C40 1.383(7) . ?
C21 C20 1.407(6) . ?
C47 C52 1.527(6) . ?
C41 C40 1.397(7) . ?
C37 C36 1.365(7) . ?
C24 C23 1.396(6) . ?
C24 C27 1.516(6) . ?
C7 C8 1.380(7) . ?
C49 C50 1.385(7) . ?
C49 C53 1.528(6) . ?
C15 C5 1.397(7) . ?
C15 C16 1.390(7) . ?
C9 C8 1.383(7) . ?
C20 C25 1.516(6) . ?
C36 C35 1.393(7) . ?
C5 C19 1.392(6) . ?
C54 C51 1.516(7) . ?
C50 C51 1.408(6) . ?
C34 C35 1.401(7) . ?
C19 C18 1.371(7) . ?
C16 C17 1.380(7) . ?
C17 C18 1.393(8) . ?
C42 C43 1.405(8) . ?
C44 C45 1.383(8) . ?
C44 C43 1.348(9) . ?
C45 C46 1.395(9) . ?

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
C1 As1 S1 114.20(13) . . ?
C1 As1 C4 102.85(19) . . ?
C1 As1 C5 107.7(2) . . ?
C4 As1 S1 114.32(15) . . ?
C4 As1 C5 104.55(19) . . ?
C5 As1 S1 112.32(14) . . ?
C31 As2 S2 113.06(15) . . ?
C31 As2 C32 105.78(19) . . ?
C28 As2 S2 117.36(14) . . ?
C28 As2 C31 102.77(19) . . ?
C28 As2 C32 103.8(2) . . ?
C32 As2 S2 112.86(14) . . ?
C30 C31 As2 118.4(4) . . ?
C41 C31 As2 118.9(3) . . ?
C41 C31 C30 122.7(4) . . ?
C1 C2 B1 124.1(4) . . ?
C10 C2 C1 116.4(4) . . ?
C10 C2 B1 119.3(4) . . ?
C2 C1 As1 120.1(3) . . ?
C7 C1 As1 118.3(4) . . ?
C7 C1 C2 121.5(4) . . ?
C4 C3 B1 123.7(4) . . ?
C11 C3 C4 116.0(4) . . ?
C11 C3 B1 119.8(4) . . ?
C9 C10 C2 121.5(5) . . ?
C29 C28 As2 119.4(3) . . ?
C34 C28 As2 118.9(3) . . ?
C34 C28 C29 121.6(4) . . ?
C3 C4 As1 120.0(4) . . ?
C14 C4 As1 118.1(3) . . ?
C14 C4 C3 121.9(4) . . ?
C21 C22 C26 121.2(5) . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 C26 121.0(4) . . ?
C47 C48 C49 121.7(5) . . ?
C31 C30 C38 115.7(4) . . ?
C31 C30 B2 125.2(4) . . ?
C38 C30 B2 118.9(4) . . ?
C24 C6 B1 121.2(4) . . ?
C20 C6 C24 118.3(4) . . ?
C20 C6 B1 120.4(4) . . ?
C42 C32 As2 118.7(4) . . ?
C46 C32 As2 121.6(4) . . ?
C46 C32 C42 119.7(5) . . ?
C12 C11 C3 122.7(5) . . ?
C47 C33 C51 117.9(4) . . ?
C47 C33 B2 120.5(4) . . ?
C51 C33 B2 121.5(4) . . ?
C12 C13 C14 119.5(5) . . ?
C28 C29 B2 123.2(4) . . ?
C37 C29 C28 115.8(4) . . ?
C37 C29 B2 121.0(4) . . ?
C38 C39 C40 120.1(5) . . ?
C22 C21 C20 121.7(4) . . ?
C48 C47 C33 120.3(4) . . ?
C48 C47 C52 120.5(4) . . ?
C33 C47 C52 119.2(4) . . ?
C31 C41 C40 119.3(4) . . ?
C36 C37 C29 122.8(5) . . ?
C6 C24 C27 120.0(4) . . ?
C23 C24 C6 120.2(4) . . ?
C23 C24 C27 119.8(4) . . ?
C8 C7 C1 120.4(5) . . ?
C22 C23 C24 122.0(4) . . ?
C48 C49 C53 121.2(5) . . ?
C50 C49 C48 118.5(4) . . ?
C50 C49 C53 120.3(4) . . ?
C16 C15 C5 119.7(4) . . ?
C8 C9 C10 120.6(5) . . ?
C6 C20 C21 120.0(4) . . ?
C6 C20 C25 120.0(4) . . ?
C21 C20 C25 120.0(4) . . ?
C37 C36 C35 120.7(5) . . ?
C15 C5 As1 119.8(3) . . ?
C19 C5 As1 120.4(4) . . ?
C19 C5 C15 119.8(5) . . ?
C39 C38 C30 122.3(4) . . ?
C11 C12 C13 120.0(5) . . ?
C4 C14 C13 119.7(4) . . ?
C49 C50 C51 121.4(4) . . ?
C28 C34 C35 120.7(5) . . ?
C33 C51 C54 120.5(4) . . ?
C50 C51 C33 120.2(4) . . ?
C50 C51 C54 119.3(4) . . ?
C18 C19 C5 120.0(5) . . ?
C39 C40 C41 119.8(5) . . ?
C36 C35 C34 118.4(5) . . ?
C7 C8 C9 119.6(5) . . ?
C17 C16 C15 120.0(5) . . ?
C3 B1 C2 121.0(4) . . ?
C3 B1 C6 119.6(4) . . ?
C6 B1 C2 119.0(4) . . ?
C16 C17 C18 120.0(5) . . ?
C19 C18 C17 120.5(5) . . ?
C32 C42 C43 119.4(6) . . ?
C43 C44 C45 119.2(6) . . ?
C30 B2 C33 119.7(4) . . ?
C30 B2 C29 119.8(4) . . ?
C33 B2 C29 120.4(5) . . ?
C44 C45 C46 120.0(6) . . ?
C32 C46 C45 120.4(6) . . ?
C44 C43 C42 121.2(6) . . ?

_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 2.000
_oxdiff_exptl_absorpt_empirical_full_min 0.606
