# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

####################################################################### 
# 
# 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_0ver0-19209_art-038
_database_code_depnum_ccdc_archive 'CCDC 2114672'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Triphenylantimony dichloride'
_chemical_formula_moiety         'C18 H15 Cl2 Sb'
_chemical_formula_sum            'C18 H15 Cl2 Sb'
_chemical_formula_weight         423.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H17 Sb1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   11.12210(10)
_cell_length_b                   9.41070(10)
_cell_length_c                   15.8718(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1810(10)
_cell_angle_gamma                90
_cell_volume                     1654.46(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14422
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.5660
_cell_measurement_theta_min      5.6010
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.359
_exptl_absorpt_coefficient_mu    16.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.492
_diffrn_reflns_theta_max         67.492
_diffrn_reflns_theta_min         3.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -22.00   0.50    0.40    --  -47.44 101.00 147.00   82
  2  ω    -17.00  79.00   0.50    0.40    --   47.44-101.00  43.00  192
  3  ω   -171.00 -88.00   0.50    1.60    -- -106.00-101.00  43.00  166
  4  ω   -104.00 -66.00   0.50    1.60    -- -106.00 101.00 147.00   76
  5  ω     41.00  83.00   0.50    1.60    --  106.50-101.00  43.00   84
  6  ω    119.00 144.00   0.50    1.60    --  106.50 101.00 147.00   50
  7  ω   -114.00 -75.00   0.50    0.40    --  -47.44-125.00-180.00   78
  8  ω    -42.00  21.00   0.50    0.40    --  -47.44  37.00 -90.00  126
  9  ω     80.00 118.00   0.50    0.40    --   47.44 125.00 -30.00   76
 10  ω     75.00 102.00   0.50    0.40    --   47.44 125.00 -90.00   54
 11  ω    -71.00 -36.00   0.50    1.60    -- -106.00  61.00 -90.00   70
 12  ω   -172.00 -93.00   0.50    1.60    -- -106.00 -45.00  90.00  158
 13  ω    -71.00 -33.00   0.50    1.60    -- -106.00  61.00   0.00   76
 14  ω   -142.00 -76.00   0.50    1.60    -- -106.00-125.00-150.00  132
 15  ω    -70.00 -36.00   0.50    1.60    -- -106.00  61.00 -30.00   68
 16  ω    -62.00 -36.00   0.50    1.60    -- -106.00  61.00 150.00   52
 17  ω    -71.00 -33.00   0.50    1.60    -- -106.00  61.00 -60.00   76
 18  ω     45.00  70.00   0.50    1.60    --  106.50-125.00   0.00   50
 19  ω     45.00  94.00   0.50    1.60    --  106.50 -77.00  60.00   98
 20  ω     40.00  97.00   0.50    1.60    --  106.50 -94.00  60.00  114
 21  ω     37.00  69.00   0.50    1.60    --  106.50 -61.00  90.00   64
 22  ω     34.00  59.00   0.50    1.60    --  106.50 -61.00-180.00   50
 23  ω     76.00 102.00   0.50    1.60    --  106.50-101.00  43.00   52
 24  ω      2.00  28.00   0.50    0.40    --  -47.44  19.00-150.00   52
 25  ω    -41.00  26.00   0.50    0.40    --  -47.44  37.00-180.00  134
 26  ω    -23.00  22.00   0.50    0.40    --   47.44 -19.00  30.00   90
 27  ω     81.00 107.00   0.50    0.40    --   47.44 125.00 -60.00   52
 28  ω   -176.00-134.00   0.50    1.60    -- -106.00 -45.00 -30.00   84
 29  ω    -64.00 -38.00   0.50    1.60    -- -106.00  61.00 120.00   52
 30  ω    -59.00 -33.00   0.50    1.60    -- -106.00 125.00  90.00   52
 31  ω   -112.00 -78.00   0.50    1.60    -- -106.00 125.00 -60.00   68
 32  ω   -111.00 -69.00   0.50    1.60    -- -106.00 125.00 150.00   84
 33  ω   -131.00-105.00   0.50    1.60    -- -106.00 -61.00 -60.00   52
 34  ω   -129.00 -93.00   0.50    1.60    -- -106.00 -45.00 -30.00   72
 35  ω   -177.00-152.00   0.50    1.60    -- -106.00 -30.00-150.00   50
 36  ω   -143.00 -96.00   0.50    1.60    -- -106.00 -30.00-150.00   94
 37  ω   -175.00-150.00   0.50    1.60    -- -106.00 -61.00 -60.00   50
 38  ω   -108.00 -83.00   0.50    1.60    -- -106.00 114.00 -85.31   50
 39  ω     40.00  70.00   0.50    1.60    --  106.50 -61.00  60.00   60
 40  ω    149.00 176.00   0.50    1.60    --  106.50  45.00-150.00   54
 41  ω     69.00 107.00   0.50    1.60    --  106.50-125.00-120.00   76
 42  ω     76.00 107.00   0.50    1.60    --  106.50-106.00 -34.72   62
 43  ω     38.00  64.00   0.50    1.60    --  106.50 -61.00 -30.00   52
 44  ω     34.00  60.00   0.50    1.60    --  106.50 -61.00 120.00   52
 45  ω     42.00  68.00   0.50    1.60    --  106.50-125.00-120.00   52
 46  ω     39.00  64.00   0.50    1.60    --  106.50 -61.00   0.00   50
 47  ω     71.00 103.00   0.50    1.60    --  106.50 -94.00-150.00   64
 48  ω     95.00 178.00   0.50    1.60    --  106.50  30.00-120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0491272000
_diffrn_orient_matrix_UB_12      -0.0144533000
_diffrn_orient_matrix_UB_13      0.0872482000
_diffrn_orient_matrix_UB_21      -0.0434103000
_diffrn_orient_matrix_UB_22      0.1555851000
_diffrn_orient_matrix_UB_23      -0.0055756000
_diffrn_orient_matrix_UB_31      -0.1226447000
_diffrn_orient_matrix_UB_32      -0.0492041000
_diffrn_orient_matrix_UB_33      -0.0429400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2798
_reflns_number_total             2985
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.634
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.037
_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)+(0.0389P)²+9.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0995
_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:
 C6(H6), C5(H5), C12(H12), C2(H2), C11(H11), C8(H8), C14(H14), C10(H10),
 C17(H17), C3(H3), C18(H18), C4(H4), C15(H15), C16(H16), C9(H9)
;
_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
Sb1 Sb 0.74790(3) 0.76820(3) 0.31947(2) 0.02959(13) Uani 1 1 d . . . . .
Cl2 Cl 0.52841(11) 0.72271(13) 0.32455(8) 0.0357(3) Uani 1 1 d . . . . .
Cl1 Cl 0.96689(17) 0.8051(2) 0.30595(13) 0.0700(5) Uani 1 1 d . . . . .
C1 C 0.7847(4) 0.5485(5) 0.3388(3) 0.0280(10) Uani 1 1 d . . . . .
C6 C 0.7024(4) 0.4439(5) 0.3109(3) 0.0301(10) Uani 1 1 d . . . . .
H6 H 0.6287 0.4689 0.2795 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7132(5) 0.8637(5) 0.1991(3) 0.0315(10) Uani 1 1 d . . . . .
C5 C 0.7291(5) 0.3029(6) 0.3292(3) 0.0353(11) Uani 1 1 d . . . . .
H5 H 0.6737 0.2308 0.3095 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7789(5) 0.9846(6) 0.1818(3) 0.0355(11) Uani 1 1 d . . . . .
H12 H 0.8367 1.0225 0.2235 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8927(5) 0.5127(6) 0.3849(3) 0.0350(11) Uani 1 1 d . . . . .
H2 H 0.9493 0.5844 0.4032 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7482(5) 0.8967(5) 0.4292(3) 0.0356(12) Uani 1 1 d . . . . .
C11 C 0.7593(5) 1.0494(6) 0.1030(4) 0.0411(13) Uani 1 1 d . . . . .
H11 H 0.8033 1.1322 0.0906 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6281(5) 0.8070(6) 0.1391(3) 0.0373(12) Uani 1 1 d . . . . .
H8 H 0.5827 0.7255 0.1517 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6518(5) 0.9837(6) 0.4418(4) 0.0419(13) Uani 1 1 d . . . . .
H14 H 0.5843 0.9884 0.4006 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6750(5) 0.9920(7) 0.0426(3) 0.0443(14) Uani 1 1 d . . . . .
H10 H 0.6614 1.0358 -0.0113 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8478(6) 0.9689(6) 0.5624(4) 0.0465(14) Uani 1 1 d . . . . .
H17 H 0.9147 0.9630 0.6039 0.056 Uiso 1 1 calc R U . . .
C3 C 0.9167(5) 0.3711(6) 0.4038(4) 0.0430(13) Uani 1 1 d . . . . .
H3 H 0.9895 0.3458 0.4363 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8474(5) 0.8904(6) 0.4891(4) 0.0407(13) Uani 1 1 d . . . . .
H18 H 0.9146 0.8323 0.4795 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8353(6) 0.2660(6) 0.3757(4) 0.0415(13) Uani 1 1 d . . . . .
H4 H 0.8525 0.1691 0.3885 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6540(6) 1.0645(6) 0.5152(4) 0.0467(14) Uani 1 1 d . . . . .
H15 H 0.5884 1.1259 0.5238 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7516(6) 1.0561(6) 0.5761(4) 0.0480(15) Uani 1 1 d . . . . .
H16 H 0.7522 1.1100 0.6267 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6104(5) 0.8713(7) 0.0603(3) 0.0435(13) Uani 1 1 d . . . . .
H9 H 0.5536 0.8324 0.0182 0.052 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
Sb1 Cl2 2.4869(12) . ?
Sb1 Cl1 2.489(2) . ?
Sb1 C1 2.125(5) . ?
Sb1 C7 2.114(5) . ?
Sb1 C13 2.120(5) . ?
C1 C6 1.388(7) . ?
C1 C2 1.390(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(7) . ?
C7 C12 1.393(8) . ?
C7 C8 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(8) . ?
C13 C14 1.378(8) . ?
C13 C18 1.391(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(8) . ?
C17 C16 1.381(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(8) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
C16 H16 0.9500 . ?
C9 H9 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
Cl2 Sb1 Cl1 176.41(6) . . ?
C1 Sb1 Cl2 90.26(13) . . ?
C1 Sb1 Cl1 88.35(14) . . ?
C7 Sb1 Cl2 90.15(14) . . ?
C7 Sb1 Cl1 87.89(15) . . ?
C7 Sb1 C1 124.14(19) . . ?
C7 Sb1 C13 119.10(19) . . ?
C13 Sb1 Cl2 90.01(15) . . ?
C13 Sb1 Cl1 93.57(15) . . ?
C13 Sb1 C1 116.76(18) . . ?
C6 C1 Sb1 122.0(3) . . ?
C6 C1 C2 120.7(4) . . ?
C2 C1 Sb1 117.2(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C12 C7 Sb1 118.0(4) . . ?
C8 C7 Sb1 121.0(4) . . ?
C8 C7 C12 121.0(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C14 C13 Sb1 121.0(4) . . ?
C14 C13 C18 120.4(5) . . ?
C18 C13 Sb1 118.7(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.5(5) . . ?
C16 C17 H17 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(6) . . ?
C17 C18 H18 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 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
Sb1 C1 C6 C5 -176.7(4) . . . . ?
Sb1 C1 C2 C3 175.8(4) . . . . ?
Sb1 C7 C12 C11 179.4(4) . . . . ?
Sb1 C7 C8 C9 -178.5(4) . . . . ?
Sb1 C13 C14 C15 178.8(4) . . . . ?
Sb1 C13 C18 C17 -177.6(4) . . . . ?
C1 C6 C5 C4 0.9(8) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C6 C1 C2 C3 -1.0(8) . . . . ?
C6 C5 C4 C3 -0.6(9) . . . . ?
C7 C12 C11 C10 -0.4(8) . . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C12 C7 C8 C9 1.1(8) . . . . ?
C12 C11 C10 C9 0.1(8) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C11 C10 C9 C8 0.8(9) . . . . ?
C8 C7 C12 C11 -0.2(8) . . . . ?
C14 C13 C18 C17 1.7(8) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C18 C13 C14 C15 -0.5(8) . . . . ?
C18 C17 C16 C15 0.0(9) . . . . ?
C16 C17 C18 C13 -1.4(9) . . . . ?

_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 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.624
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_ver0-16640_art-001
_database_code_depnum_ccdc_archive 'CCDC 2114674'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Diphenylarsinic acid'
_chemical_formula_moiety         'C12 H11 As O2'
_chemical_formula_sum            'C12 H11 As O2'
_chemical_formula_weight         262.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 As1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   16.0104(3)
_cell_length_b                   22.3412(6)
_cell_length_c                   6.16130(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.009(2)
_cell_angle_gamma                90
_cell_volume                     2203.84(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9780
_cell_measurement_theta_min      2.7600
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16170
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        65.975
_diffrn_reflns_theta_max         65.975
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  25.00   0.50    0.50    --   47.20  -5.00 -51.00   50
  2  ω    -27.00  -1.00   0.50    0.50    --   47.20 -19.00-150.00   52
  3  ω     48.00  74.00   0.50    2.00    --  107.75 -77.00-180.00   52
  4  ω     78.00 104.00   0.50    2.00    --  107.75 -77.00-180.00   52
  5  ω    111.00 174.00   0.50    2.00    --  107.75  45.00-180.00  126
  6  ω     97.00 174.00   0.50    2.00    --  107.75  45.00 -30.00  154
  7  ω     71.00 178.00   0.50    2.00    --  107.75   5.00 124.00  214
  8  ω     87.00 112.00   0.50    2.00    --  107.75-125.00 150.00   50
  9  ω     47.00  79.00   0.50    2.00    --  107.75-125.00 150.00   64
 10  ω     13.00  85.00   0.50    0.50    --   47.20-125.00 150.00  144
 11  ω     45.00  71.00   0.50    2.00    --  107.75 -61.00   0.00   52
 12  ω     22.00 114.00   0.50    0.50    --   47.20   5.00 124.00  184
 13  ω    -29.00  -4.00   0.50    0.50    --  -47.20   5.00 124.00   50
 14  ω    -71.00 -33.00   0.50    2.00    -- -106.00  61.00  30.00   76
 15  ω    -64.00 -39.00   0.50    2.00    -- -106.00  61.00  60.00   50
 16  ω    -70.00 -45.00   0.50    2.00    -- -106.00  61.00 150.00   50
 17  ω   -100.00 -36.00   0.50    2.00    -- -106.00  77.00  60.00  128
 18  ω   -105.00 -33.00   0.50    2.00    -- -106.00  77.00 150.00  144
 19  ω   -112.00 -39.00   0.50    2.00    -- -106.00 125.00 120.00  146
 20  ω   -108.00 -69.00   0.50    2.00    -- -106.00 111.00 126.80   78
 21  ω   -112.00 -28.00   0.50    0.50    --  -47.20  -5.00 -51.00  168
 22  ω    -58.00 -33.00   0.50    2.00    -- -106.00  77.00-120.00   50
 23  ω    -62.00 -33.00   0.50    2.00    -- -106.00 108.00-137.28   58
 24  ω   -108.00 -81.00   0.50    2.00    -- -106.00 110.00-160.49   54
 25  ω   -105.00 -79.00   0.50    2.00    -- -106.00  77.00-120.00   52
 26  ω   -104.00 -78.00   0.50    2.00    -- -106.00 108.00-137.28   52
 27  ω   -147.00-122.00   0.50    2.00    -- -106.00  -5.00 -51.00   50
 28  ω   -155.00-130.00   0.50    2.00    -- -106.00 -30.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0058304000
_diffrn_orient_matrix_UB_12      0.0161404000
_diffrn_orient_matrix_UB_13      -0.2425855000
_diffrn_orient_matrix_UB_21      0.0041399000
_diffrn_orient_matrix_UB_22      -0.0670055000
_diffrn_orient_matrix_UB_23      -0.0578941000
_diffrn_orient_matrix_UB_31      -0.0959829000
_diffrn_orient_matrix_UB_32      -0.0019297000
_diffrn_orient_matrix_UB_33      -0.0172529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3360
_reflns_number_total             3801
_reflns_odcompleteness_completeness 97.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+0.5158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0864
_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:
 C6A(H6A), C5A(H5A), C8A(H8A), C12(H12), C2A(H2A), C11(H11), C6(H6), C3A(H3A),
 C4A(H4A), C2(H2), C12A(H12A), C8(H8), C10(H10), C9A(H9A), C10A(H10A), C5(H5),
 C9(H9), C11A(H11A), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.71660(2) 0.66620(2) 0.55660(4) 0.03812(11) Uani 1 1 d . . . . .
As1A As 0.21960(2) 0.66722(2) 0.75669(4) 0.03924(11) Uani 1 1 d . . . . .
O2 O 0.70876(11) 0.68325(8) 0.8170(3) 0.0511(4) Uani 1 1 d . . . . .
O1 O 0.65886(10) 0.71049(8) 0.3871(3) 0.0514(4) Uani 1 1 d . . . . .
O2A O 0.21169(11) 0.68090(9) 0.4934(3) 0.0530(4) Uani 1 1 d . . . . .
O1A O 0.15967(11) 0.71235(9) 0.9176(3) 0.0547(4) Uani 1 1 d . . . . .
C7A C 0.17496(13) 0.59062(10) 0.8277(4) 0.0422(5) Uani 1 1 d . . . . .
C1A C 0.33378(14) 0.67177(10) 0.8435(4) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.67045(14) 0.58896(10) 0.5023(4) 0.0458(5) Uani 1 1 d . . . . .
C7 C 0.83102(14) 0.66938(10) 0.4689(4) 0.0419(5) Uani 1 1 d . . . . .
C6A C 0.39260(15) 0.68909(12) 0.6911(4) 0.0503(6) Uani 1 1 d . . . . .
H6A H 0.3755 0.7005 0.5494 0.060 Uiso 1 1 calc R U . . .
C5A C 0.47666(16) 0.68973(13) 0.7462(5) 0.0589(7) Uani 1 1 d . . . . .
H5A H 0.5171 0.7018 0.6424 0.071 Uiso 1 1 calc R U . . .
C8A C 0.16979(18) 0.54754(13) 0.6683(5) 0.0621(7) Uani 1 1 d . . . . .
H8A H 0.1888 0.5558 0.5253 0.075 Uiso 1 1 calc R U . . .
C12 C 0.85400(16) 0.68476(13) 0.2615(5) 0.0548(6) Uani 1 1 d . . . . .
H12 H 0.8127 0.6933 0.1550 0.066 Uiso 1 1 calc R U . . .
C2A C 0.35818(16) 0.65565(12) 1.0520(4) 0.0513(6) Uani 1 1 d . . . . .
H2A H 0.3178 0.6446 1.1575 0.062 Uiso 1 1 calc R U . . .
C11 C 0.93829(18) 0.68773(16) 0.2092(6) 0.0704(8) Uani 1 1 d . . . . .
H11 H 0.9550 0.6989 0.0669 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6668(2) 0.54788(14) 0.6677(6) 0.0737(8) Uani 1 1 d . . . . .
H6 H 0.6871 0.5575 0.8084 0.088 Uiso 1 1 calc R U . . .
C3A C 0.44194(17) 0.65598(14) 1.1031(5) 0.0597(7) Uani 1 1 d . . . . .
H3A H 0.4594 0.6445 1.2445 0.072 Uiso 1 1 calc R U . . .
C4A C 0.50129(16) 0.67291(13) 0.9501(5) 0.0593(7) Uani 1 1 d . . . . .
H4A H 0.5589 0.6728 0.9871 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6420(2) 0.57446(14) 0.2976(5) 0.0699(8) Uani 1 1 d . . . . .
H2 H 0.6457 0.6027 0.1827 0.084 Uiso 1 1 calc R U . . .
C12A C 0.14857(19) 0.57800(14) 1.0352(5) 0.0650(7) Uani 1 1 d . . . . .
H12A H 0.1534 0.6074 1.1459 0.078 Uiso 1 1 calc R U . . .
C8 C 0.89036(17) 0.65538(15) 0.6240(5) 0.0638(7) Uani 1 1 d . . . . .
H8 H 0.8737 0.6440 0.7662 0.077 Uiso 1 1 calc R U . . .
C10 C 0.99768(18) 0.67450(17) 0.3637(7) 0.0810(11) Uani 1 1 d . . . . .
H10 H 1.0553 0.6767 0.3278 0.097 Uiso 1 1 calc R U . . .
C9A C 0.1367(2) 0.49207(14) 0.7186(7) 0.0794(9) Uani 1 1 d . . . . .
H9A H 0.1326 0.4623 0.6091 0.095 Uiso 1 1 calc R U . . .
C10A C 0.1100(2) 0.47986(15) 0.9216(7) 0.0813(10) Uani 1 1 d . . . . .
H10A H 0.0876 0.4415 0.9542 0.098 Uiso 1 1 calc R U . . .
C5 C 0.6328(3) 0.49183(16) 0.6246(8) 0.0982(13) Uani 1 1 d . . . . .
H5 H 0.6297 0.4628 0.7369 0.118 Uiso 1 1 calc R U . . .
C9 C 0.9738(2) 0.65803(19) 0.5703(8) 0.0858(11) Uani 1 1 d . . . . .
H9 H 1.0149 0.6485 0.6758 0.103 Uiso 1 1 calc R U . . .
C11A C 0.1152(2) 0.52284(18) 1.0822(6) 0.0853(11) Uani 1 1 d . . . . .
H11A H 0.0958 0.5143 1.2245 0.102 Uiso 1 1 calc R U . . .
C3 C 0.6082(2) 0.51867(19) 0.2613(7) 0.0907(11) Uani 1 1 d . . . . .
H3 H 0.5879 0.5088 0.1210 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6037(2) 0.47821(17) 0.4209(8) 0.0940(13) Uani 1 1 d . . . . .
H4 H 0.5802 0.4399 0.3931 0.113 Uiso 1 1 calc R U . . .
H1A H 0.180(2) 0.7446(18) 0.924(6) 0.073(11) Uiso 1 1 d . . . . .
H1 H 0.680(2) 0.746(2) 0.362(7) 0.106(14) Uiso 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 O2 1.6537(18) . ?
As1 O1 1.7099(16) . ?
As1 C1 1.907(2) . ?
As1 C7 1.911(2) . ?
As1A O2A 1.6553(18) . ?
As1A O1A 1.7089(18) . ?
As1A C7A 1.906(2) . ?
As1A C1A 1.907(2) . ?
O1 H1 0.88(5) . ?
O1A H1A 0.79(4) . ?
C7A C8A 1.378(4) . ?
C7A C12A 1.376(4) . ?
C1A C6A 1.385(3) . ?
C1A C2A 1.390(4) . ?
C1 C6 1.373(4) . ?
C1 C2 1.379(4) . ?
C7 C12 1.374(4) . ?
C7 C8 1.383(4) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.388(4) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.369(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.391(4) . ?
C4A H4A 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(6) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.349(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(6) . ?
C9 H9 0.9500 . ?
C11A H11A 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.337(6) . ?
C4 H4 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
O2 As1 O1 114.72(9) . . ?
O2 As1 C1 110.44(10) . . ?
O2 As1 C7 109.79(10) . . ?
O1 As1 C1 101.95(10) . . ?
O1 As1 C7 108.90(10) . . ?
C1 As1 C7 110.81(9) . . ?
O2A As1A O1A 114.62(10) . . ?
O2A As1A C7A 111.23(10) . . ?
O2A As1A C1A 109.77(10) . . ?
O1A As1A C7A 100.73(10) . . ?
O1A As1A C1A 110.12(10) . . ?
C7A As1A C1A 110.06(9) . . ?
As1 O1 H1 115(3) . . ?
As1A O1A H1A 110(3) . . ?
C8A C7A As1A 119.1(2) . . ?
C12A C7A As1A 120.83(19) . . ?
C12A C7A C8A 120.1(2) . . ?
C6A C1A As1A 118.45(19) . . ?
C6A C1A C2A 120.5(2) . . ?
C2A C1A As1A 120.97(18) . . ?
C6 C1 As1 119.4(2) . . ?
C6 C1 C2 120.5(3) . . ?
C2 C1 As1 120.1(2) . . ?
C12 C7 As1 121.95(19) . . ?
C12 C7 C8 121.0(2) . . ?
C8 C7 As1 117.0(2) . . ?
C1A C6A H6A 120.1 . . ?
C1A C6A C5A 119.8(2) . . ?
C5A C6A H6A 120.1 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(2) . . ?
C4A C5A H5A 120.0 . . ?
C7A C8A H8A 120.4 . . ?
C7A C8A C9A 119.3(3) . . ?
C9A C8A H8A 120.4 . . ?
C7 C12 H12 120.4 . . ?
C7 C12 C11 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A C1A 118.9(2) . . ?
C3A C2A H2A 120.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C1 C6 H6 120.8 . . ?
C1 C6 C5 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C2A C3A H3A 119.6 . . ?
C2A C3A C4A 120.8(3) . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 120.0(2) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 119.9(3) . . ?
C11A C12A H12A 120.0 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.7(3) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 119.8 . . ?
C9A C10A C11A 120.3(3) . . ?
C11A C10A H10A 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C12A C11A C10A 119.7(3) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?

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 C1 C6 C5 179.9(3) . . . . ?
As1 C1 C2 C3 -179.5(3) . . . . ?
As1 C7 C12 C11 178.4(2) . . . . ?
As1 C7 C8 C9 -178.8(3) . . . . ?
As1A C7A C8A C9A -179.4(2) . . . . ?
As1A C7A C12A C11A 178.9(3) . . . . ?
As1A C1A C6A C5A -176.6(2) . . . . ?
As1A C1A C2A C3A 175.9(2) . . . . ?
C7A C8A C9A C10A -0.4(5) . . . . ?
C7A C12A C11A C10A 1.4(6) . . . . ?
C1A C6A C5A C4A 0.4(4) . . . . ?
C1A C2A C3A C4A 0.9(4) . . . . ?
C1 C6 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C7 C12 C11 C10 0.9(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C6A C1A C2A C3A -1.3(4) . . . . ?
C6A C5A C4A C3A -0.9(5) . . . . ?
C8A C7A C12A C11A -1.5(5) . . . . ?
C8A C9A C10A C11A 0.3(6) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
C2A C1A C6A C5A 0.7(4) . . . . ?
C2A C3A C4A C5A 0.3(5) . . . . ?
C11 C10 C9 C8 -0.7(5) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C5 C4 C3 0.4(7) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C12A C7A C8A C9A 1.0(4) . . . . ?
C8 C7 C12 C11 -1.7(4) . . . . ?
C9A C10A C11A C12A -0.8(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 2.399
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_15376_art-01
_database_code_depnum_ccdc_archive 'CCDC 2114673'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Triphenylbismuth dichloride'
_chemical_formula_moiety         'C18 H15 Bi Cl2'
_chemical_formula_sum            'C18 H15 Bi Cl2'
_chemical_formula_weight         511.18
_chemical_absolute_configuration ?
_chemical_melting_point          152-155
_chemical_oxdiff_formula         'C12 H11 Bi O2'
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'
Bi Bi -4.1077 10.2566 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1006(3)
_cell_length_b                   17.0456(4)
_cell_length_c                   22.1478(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3435.68(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    100.00(2)
_cell_measurement_theta_max      34.5710
_cell_measurement_theta_min      3.2610
_shelx_estimated_absorpt_T_max   0.340
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    10.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18050
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -38.00   1.0000  200.5400
omega____ theta____ kappa____ phi______ frames
    -      -31.2658 -178.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -71.00   26.00   1.0000  200.5400
omega____ theta____ kappa____ phi______ frames
    -      -31.2658   19.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   46.00   1.0000  200.5400
omega____ theta____ kappa____ phi______ frames
    -       32.3596  -57.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   40.00   1.0000  200.5400
omega____ theta____ kappa____ phi______ frames
    -      -31.2658   38.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega  -58.00  -10.00   1.0000  200.5400
omega____ theta____ kappa____ phi______ frames
    -      -31.2658  -57.0000  150.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0517632000
_diffrn_orient_matrix_UB_12      0.0201121000
_diffrn_orient_matrix_UB_13      -0.0182878000
_diffrn_orient_matrix_UB_21      -0.0518398000
_diffrn_orient_matrix_UB_22      -0.0013079000
_diffrn_orient_matrix_UB_23      0.0238866000
_diffrn_orient_matrix_UB_31      0.0268485000
_diffrn_orient_matrix_UB_32      0.0363795000
_diffrn_orient_matrix_UB_33      0.0109345000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                6214
_reflns_number_total             6672
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.01
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.835
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 2532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      0.990
_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)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0370
_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:
 C29(H29), C30(H30), C28(H28), C22(H22), C26(H26), C11(H11), C4(H4), C24(H24),
 C5(H5), C15(H15), C23(H23), C21(H21), C27(H27), C2(H2), C10(H10), C32(H32),
 C9(H9), C20(H20), C36(H36), C8(H8), C6(H6), C33(H33), C12(H12), C34(H34),
 C3(H3), C17(H17), C16(H16), C14(H14), C35(H35), C18(H18)
;
_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
Bi2 Bi 0.58223(3) 0.45350(2) 0.51367(2) 0.01554(6) Uani 1 1 d . . . . .
Bi1 Bi 0.14742(2) 0.27300(2) 0.80052(2) 0.01533(6) Uani 1 1 d . . . . .
Cl3 Cl 0.49225(17) 0.32623(9) 0.56937(7) 0.0197(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23199(18) 0.38829(9) 0.73368(8) 0.0226(4) Uani 1 1 d . . . . .
Cl1 Cl 0.04051(19) 0.16520(9) 0.87016(9) 0.0288(4) Uani 1 1 d . . . . .
Cl4 Cl 0.6913(2) 0.57503(10) 0.46215(9) 0.0308(4) Uani 1 1 d . . . . .
C29 C 1.0261(7) 0.4570(4) 0.5929(3) 0.0232(15) Uani 1 1 d . . . . .
H29 H 1.0805 0.4938 0.6160 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4671(7) 0.5289(3) 0.5790(3) 0.0153(14) Uani 1 1 d . . . . .
C30 C 0.8857(7) 0.4752(3) 0.5730(3) 0.0203(15) Uani 1 1 d . . . . .
H30 H 0.8445 0.5253 0.5812 0.024 Uiso 1 1 calc R . . . .
C28 C 1.0864(8) 0.3851(4) 0.5789(3) 0.0237(15) Uani 1 1 d . . . . .
H28 H 1.1840 0.3735 0.5911 0.028 Uiso 1 1 calc R . . . .
C22 C 0.3331(8) 0.6278(4) 0.6597(3) 0.0256(16) Uani 1 1 d . . . . .
H22 H 0.2879 0.6625 0.6877 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8638(8) 0.3471(4) 0.5281(3) 0.0259(16) Uani 1 1 d . . . . .
H26 H 0.8075 0.3095 0.5064 0.031 Uiso 1 1 calc R . . . .
C11 C -0.2725(8) 0.3282(4) 0.7091(4) 0.0326(19) Uani 1 1 d . . . . .
H11 H -0.3057 0.3305 0.6684 0.039 Uiso 1 1 calc R . . . .
C7 C -0.0817(7) 0.3079(3) 0.7812(3) 0.0170(13) Uani 1 1 d . . . . .
C4 C 0.4264(8) 0.3766(4) 0.9755(3) 0.0302(17) Uani 1 1 d . . . . .
H4 H 0.4816 0.3962 1.0086 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8065(6) 0.4198(3) 0.5412(3) 0.0151(14) Uani 1 1 d . . . . .
C24 C 0.4099(8) 0.6002(3) 0.5583(3) 0.0233(15) Uani 1 1 d . . . . .
H24 H 0.4173 0.6148 0.5170 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3713(8) 0.4273(4) 0.9332(3) 0.0275(17) Uani 1 1 d . . . . .
H5 H 0.3863 0.4821 0.9381 0.033 Uiso 1 1 calc R . . . .
C1 C 0.2715(7) 0.3196(4) 0.8789(3) 0.0192(15) Uani 1 1 d . . . . .
C15 C 0.3627(9) 0.1499(4) 0.6464(4) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.4002 0.1646 0.6080 0.048 Uiso 1 1 calc R . . . .
C31 C 0.4598(8) 0.4184(4) 0.4311(3) 0.0231(16) Uani 1 1 d . . . . .
C23 C 0.3425(8) 0.6485(4) 0.5996(3) 0.0289(17) Uani 1 1 d . . . . .
H23 H 0.3017 0.6969 0.5866 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2501(7) 0.1846(4) 0.7399(3) 0.0233(16) Uani 1 1 d . . . . .
C21 C 0.3890(8) 0.5569(4) 0.6795(3) 0.0290(17) Uani 1 1 d . . . . .
H21 H 0.3821 0.5429 0.7209 0.035 Uiso 1 1 calc R . . . .
C27 C 1.0060(8) 0.3295(4) 0.5471(3) 0.0304(18) Uani 1 1 d . . . . .
H27 H 1.0478 0.2797 0.5384 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3247(7) 0.2678(4) 0.9211(3) 0.0283(16) Uani 1 1 d . . . . .
H2 H 0.3086 0.2130 0.9167 0.034 Uiso 1 1 calc R . . . .
C10 C -0.3700(8) 0.3404(4) 0.7561(4) 0.0324(19) Uani 1 1 d . . . . .
H10 H -0.4703 0.3512 0.7474 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4988(8) 0.4501(4) 0.3755(3) 0.0340(18) Uani 1 1 d . . . . .
H32 H 0.5791 0.4854 0.3718 0.041 Uiso 1 1 calc R . . . .
C9 C -0.3237(7) 0.3373(3) 0.8153(4) 0.0294(19) Uani 1 1 d . . . . .
H9 H -0.3916 0.3467 0.8470 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4559(8) 0.5057(4) 0.6383(3) 0.0226(16) Uani 1 1 d . . . . .
H20 H 0.4927 0.4562 0.6510 0.027 Uiso 1 1 calc R . . . .
C36 C 0.3427(9) 0.3686(4) 0.4377(4) 0.0343(18) Uani 1 1 d . . . . .
H36 H 0.3189 0.3482 0.4764 0.041 Uiso 1 1 calc R . . . .
C8 C -0.1763(7) 0.3202(3) 0.8289(3) 0.0224(15) Uani 1 1 d . . . . .
H8 H -0.1430 0.3172 0.8695 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2942(7) 0.4003(4) 0.8836(3) 0.0220(15) Uani 1 1 d . . . . .
H6 H 0.2579 0.4354 0.8539 0.026 Uiso 1 1 calc R . . . .
C33 C 0.4139(11) 0.4277(4) 0.3249(3) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.4385 0.4469 0.2859 0.053 Uiso 1 1 calc R . . . .
C12 C -0.1256(8) 0.3124(4) 0.7216(3) 0.0257(16) Uani 1 1 d . . . . .
H12 H -0.0569 0.3049 0.6898 0.031 Uiso 1 1 calc R . . . .
C34 C 0.2956(11) 0.3782(5) 0.3320(4) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.2384 0.3646 0.2977 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4019(8) 0.2966(4) 0.9700(3) 0.0306(17) Uani 1 1 d . . . . .
H3 H 0.4381 0.2617 0.9999 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3161(11) 0.0522(5) 0.7196(4) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.3213 -0.0011 0.7318 0.064 Uiso 1 1 calc R . . . .
C16 C 0.3686(9) 0.0731(5) 0.6646(4) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.4096 0.0345 0.6386 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3014(8) 0.2066(4) 0.6843(3) 0.0329(19) Uani 1 1 d . . . . .
H14 H 0.2953 0.2597 0.6717 0.040 Uiso 1 1 calc R . . . .
C35 C 0.2583(10) 0.3479(4) 0.3874(4) 0.046(2) Uani 1 1 d . . . . .
H35 H 0.1767 0.3135 0.3914 0.055 Uiso 1 1 calc R . . . .
C18 C 0.2545(10) 0.1074(4) 0.7587(4) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.2168 0.0924 0.7970 0.050 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
Bi2 Cl3 2.6266(15) . ?
Bi2 Cl4 2.5649(16) . ?
Bi2 C19 2.201(6) . ?
Bi2 C25 2.207(6) . ?
Bi2 C31 2.223(7) . ?
Bi1 Cl2 2.5780(16) . ?
Bi1 Cl1 2.5888(16) . ?
Bi1 C7 2.210(6) . ?
Bi1 C1 2.218(7) . ?
Bi1 C13 2.224(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(9) . ?
C29 C28 1.377(9) . ?
C19 C24 1.399(8) . ?
C19 C20 1.376(9) . ?
C30 H30 0.9500 . ?
C30 C25 1.380(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(10) . ?
C22 C21 1.382(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.377(8) . ?
C26 C27 1.394(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(11) . ?
C11 C12 1.392(10) . ?
C7 C8 1.378(9) . ?
C7 C12 1.381(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(9) . ?
C4 C3 1.386(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(10) . ?
C1 C2 1.374(9) . ?
C1 C6 1.395(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(10) . ?
C15 C14 1.396(9) . ?
C31 C32 1.391(10) . ?
C31 C36 1.370(10) . ?
C23 H23 0.9500 . ?
C13 C14 1.368(10) . ?
C13 C18 1.381(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.402(9) . ?
C27 H27 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.382(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.416(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.406(9) . ?
C20 H20 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.399(10) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(12) . ?
C12 H12 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.375(13) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.356(12) . ?
C17 C18 1.396(11) . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C35 H35 0.9500 . ?
C18 H18 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
Cl4 Bi2 Cl3 175.34(5) . . ?
C19 Bi2 Cl3 91.46(16) . . ?
C19 Bi2 Cl4 90.26(16) . . ?
C19 Bi2 C25 114.2(2) . . ?
C19 Bi2 C31 117.3(2) . . ?
C25 Bi2 Cl3 86.77(16) . . ?
C25 Bi2 Cl4 88.57(16) . . ?
C25 Bi2 C31 128.4(2) . . ?
C31 Bi2 Cl3 90.44(18) . . ?
C31 Bi2 Cl4 92.61(19) . . ?
Cl2 Bi1 Cl1 174.50(5) . . ?
C7 Bi1 Cl2 88.00(16) . . ?
C7 Bi1 Cl1 87.25(16) . . ?
C7 Bi1 C1 122.4(2) . . ?
C7 Bi1 C13 117.5(2) . . ?
C1 Bi1 Cl2 91.41(17) . . ?
C1 Bi1 Cl1 88.80(17) . . ?
C1 Bi1 C13 120.1(2) . . ?
C13 Bi1 Cl2 92.53(19) . . ?
C13 Bi1 Cl1 92.11(19) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(6) . . ?
C24 C19 Bi2 118.0(5) . . ?
C20 C19 Bi2 119.6(4) . . ?
C20 C19 C24 122.3(6) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 C29 119.3(6) . . ?
C25 C30 H30 120.3 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(6) . . ?
C27 C26 H26 120.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(7) . . ?
C12 C11 H11 120.2 . . ?
C8 C7 Bi1 118.8(5) . . ?
C8 C7 C12 122.9(6) . . ?
C12 C7 Bi1 118.2(5) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C30 C25 Bi2 116.5(4) . . ?
C26 C25 Bi2 121.7(5) . . ?
C26 C25 C30 121.8(6) . . ?
C19 C24 H24 121.1 . . ?
C23 C24 C19 117.9(6) . . ?
C23 C24 H24 121.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C2 C1 Bi1 118.8(5) . . ?
C2 C1 C6 122.0(6) . . ?
C6 C1 Bi1 119.2(5) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C32 C31 Bi2 119.7(5) . . ?
C36 C31 Bi2 117.9(5) . . ?
C36 C31 C32 122.3(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C14 C13 Bi1 120.1(5) . . ?
C14 C13 C18 121.5(7) . . ?
C18 C13 Bi1 118.4(6) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10 119.5 . . ?
C31 C32 H32 121.4 . . ?
C31 C32 C33 117.2(8) . . ?
C33 C32 H32 121.4 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.3(7) . . ?
C8 C9 H9 119.9 . . ?
C19 C20 C21 118.3(6) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.9(8) . . ?
C35 C36 H36 120.1 . . ?
C7 C8 C9 117.6(7) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C5 C6 C1 117.6(6) . . ?
C5 C6 H6 121.2 . . ?
C1 C6 H6 121.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C11 C12 H12 120.7 . . ?
C7 C12 C11 118.7(7) . . ?
C7 C12 H12 120.7 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(8) . . ?
C35 C34 H34 119.2 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 H3 120.0 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(8) . . ?
C18 C17 H17 119.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(7) . . ?
C13 C14 H14 120.4 . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.8(8) . . ?
C34 C35 H35 120.6 . . ?
C13 C18 C17 117.8(8) . . ?
C13 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_ver0-17146_art-003
_database_code_depnum_ccdc_archive 'CCDC 2114675'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Diphenylarsinic acid'
_chemical_formula_moiety         'C12 H11 As O2'
_chemical_formula_sum            'C12 H11 As O2'
_chemical_formula_weight         262.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 As1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.4506(4)
_cell_length_b                   6.0251(2)
_cell_length_c                   15.7851(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.389(3)
_cell_angle_gamma                90
_cell_volume                     1074.44(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5610
_cell_measurement_theta_min      3.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.250
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  42.00   0.50    0.15    --   47.20 -37.00  90.00  134
  2  ω     95.00 132.00   0.50    0.50    --  107.75  45.00  30.00   74
  3  ω    146.00 172.00   0.50    0.50    --  107.75  45.00  30.00   52
  4  ω    136.00 174.00   0.50    0.50    --  107.75  45.00 -30.00   76
  5  ω    106.00 131.00   0.50    0.50    --  107.75 107.00 -59.00   50
  6  ω     99.00 127.00   0.50    0.50    --  107.75  45.00 -30.00   56
  7  ω    112.00 177.00   0.50    0.50    --  107.75  45.00 -90.00  130
  8  ω     84.00 116.00   0.50    0.15    --   47.20 125.00 -90.00   64
  9  ω     79.00 104.00   0.50    0.15    --   47.20 125.00-120.00   50
 10  ω     74.00 116.00   0.50    0.15    --   47.20 125.00-150.00   84
 11  ω     35.00  63.00   0.50    0.50    --  107.75 -61.00-150.00   56
 12  ω     78.00 104.00   0.50    0.50    --  107.75 -94.00-150.00   52
 13  ω     42.00  68.00   0.50    0.50    --  107.75-107.00-157.00   52
 14  ω     42.00 111.00   0.50    0.50    --  107.75-125.00-150.00  138
 15  ω     35.00  75.00   0.50    0.50    --  107.75 -94.00-150.00   80
 16  ω     21.00  50.00   0.50    0.15    --   47.20-107.00-157.00   58
 17  ω     36.00  62.00   0.50    0.50    --  107.75 -61.00  30.00   52
 18  ω    -84.00  -2.00   0.50    0.15    --  -47.20 107.00 -59.00  164
 19  ω   -106.00 -54.00   0.50    0.50    -- -106.00 107.00 -59.00  104
 20  ω    -71.00 -33.00   0.50    0.50    -- -106.00  61.00 -30.00   76
 21  ω    -71.00 -34.00   0.50    0.50    -- -106.00  61.00 -60.00   74
 22  ω    -61.00 -36.00   0.50    0.50    -- -106.00  77.00  60.00   50
 23  ω    -63.00 -37.00   0.50    0.50    -- -106.00  61.00 120.00   52
 24  ω   -132.00 -94.00   0.50    0.50    -- -106.00 -61.00  60.00   76
 25  ω   -172.00-147.00   0.50    0.50    -- -106.00 -61.00  60.00   50
 26  ω   -148.00-114.00   0.50    0.50    -- -106.00-107.00-157.00   68
 27  ω   -144.00 -93.00   0.50    0.50    -- -106.00 -30.00-150.00  102
 28  ω   -176.00-150.00   0.50    0.50    -- -106.00 -30.00-150.00   52
 29  ω   -104.00 -73.00   0.50    0.50    -- -106.00  77.00 -60.00   62
 30  ω   -111.00 -63.00   0.50    0.50    -- -106.00 125.00-120.00   96
 31  ω    137.00 163.00   0.50    0.50    --  107.75 107.00 -59.00   52
 32  ω    -26.00  23.00   0.50    0.15    --  -47.20  19.00   0.00   98
 33  ω   -120.00 -55.00   0.50    0.15    --  -47.20 -37.00  90.00  130
 34  ω     -7.00  28.00   0.50    0.15    --  -47.20  19.00 -90.00   70
 35  ω   -112.00 -87.00   0.50    0.50    -- -106.00 125.00 -60.00   50
 36  ω    -60.00 -34.00   0.50    0.50    -- -106.00  77.00 -90.00   52
 37  ω    -64.00 -38.00   0.50    0.50    -- -106.00  61.00 -90.00   52
 38  ω    -60.00 -34.00   0.50    0.50    -- -106.00  61.00-120.00   52
 39  ω   -109.00 -84.00   0.50    0.50    -- -106.00 117.00 -31.14   50
 40  ω   -168.00-136.00   0.50    0.50    -- -106.00 -61.00 120.00   64
 41  ω    -58.00 -33.00   0.50    0.50    -- -106.00 125.00   0.00   50
 42  ω    -63.00 -37.00   0.50    0.50    -- -106.00 117.00  79.60   52
 43  ω   -108.00 -83.00   0.50    0.50    -- -106.00 109.00  78.19   50
 44  ω   -175.00-140.00   0.50    0.50    -- -106.00 -15.00  90.00   70
 45  ω   -109.00 -70.00   0.50    0.50    -- -106.00 117.00  79.60   78
 46  ω    110.00 139.00   0.50    0.50    --  107.75  45.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1279188000
_diffrn_orient_matrix_UB_12      0.0789704000
_diffrn_orient_matrix_UB_13      -0.0002409000
_diffrn_orient_matrix_UB_21      -0.0458745000
_diffrn_orient_matrix_UB_22      0.2353743000
_diffrn_orient_matrix_UB_23      -0.0245666000
_diffrn_orient_matrix_UB_31      0.0114673000
_diffrn_orient_matrix_UB_32      0.0608776000
_diffrn_orient_matrix_UB_33      0.0958322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2220
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.185
_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)+(0.0342P)²+0.7458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0750
_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:
 C2(H2), C5(H5), C6(H6), C4(H4), C12(H12), C8(H8), C11(H11), C3(H3), C10(H10),
 C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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 0.16654(2) 0.60282(4) 0.75360(2) 0.01563(10) Uani 1 1 d . . . . .
O1 O 0.12887(16) 0.8772(3) 0.75555(10) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.08706(14) 0.4340(3) 0.80411(10) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.32703(19) 0.6118(3) 0.81040(13) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.1992(2) 0.6838(4) 0.58157(14) 0.0235(4) Uani 1 1 d . . . . .
H2 H 0.2268 0.8211 0.6031 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1161(2) 0.2738(4) 0.51710(15) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.0885 0.1368 0.4953 0.029 Uiso 1 1 calc R U . . .
C1 C 0.16030(18) 0.5258(4) 0.63533(13) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.1187(2) 0.3207(4) 0.60393(14) 0.0225(4) Uani 1 1 d . . . . .
H6 H 0.0930 0.2162 0.6401 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1541(2) 0.4291(4) 0.46333(14) 0.0247(5) Uani 1 1 d . . . . .
H4 H 0.1516 0.3967 0.4055 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3937(2) 0.8024(4) 0.80465(14) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.3604 0.9245 0.7737 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3757(2) 0.4279(4) 0.85592(14) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.3307 0.3006 0.8591 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5106(2) 0.8081(5) 0.84578(16) 0.0305(5) Uani 1 1 d . . . . .
H11 H 0.5561 0.9346 0.8422 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1960(2) 0.6330(4) 0.49533(15) 0.0276(5) Uani 1 1 d . . . . .
H3 H 0.2222 0.7365 0.4590 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5593(2) 0.6262(5) 0.89195(16) 0.0310(6) Uani 1 1 d . . . . .
H10 H 0.6373 0.6313 0.9200 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4926(2) 0.4366(5) 0.89661(16) 0.0300(5) Uani 1 1 d . . . . .
H9 H 0.5263 0.3142 0.9272 0.036 Uiso 1 1 calc R U . . .
H1 H 0.060(4) 0.893(6) 0.736(3) 0.049(11) Uiso 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 O1 1.7101(16) . ?
As1 O2 1.6541(15) . ?
As1 C7 1.910(2) . ?
As1 C1 1.914(2) . ?
O1 H1 0.81(4) . ?
C7 C12 1.390(3) . ?
C7 C8 1.387(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.395(3) . ?
C2 C3 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(3) . ?
C5 C4 1.380(4) . ?
C1 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.384(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(4) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.383(4) . ?
C9 H9 0.9300 . ?

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
O1 As1 C7 100.97(9) . . ?
O1 As1 C1 106.42(9) . . ?
O2 As1 O1 115.19(8) . . ?
O2 As1 C7 110.75(9) . . ?
O2 As1 C1 112.65(9) . . ?
C7 As1 C1 110.18(9) . . ?
As1 O1 H1 110(3) . . ?
C12 C7 As1 119.31(17) . . ?
C8 C7 As1 119.68(17) . . ?
C8 C7 C12 121.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C2 C1 As1 117.58(16) . . ?
C6 C1 As1 121.39(16) . . ?
C6 C1 C2 121.0(2) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 H6 120.6 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C7 C12 H12 120.4 . . ?
C7 C12 C11 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 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 C7 C12 C11 -179.74(17) . . . . ?
As1 C7 C8 C9 179.77(17) . . . . ?
As1 C1 C6 C5 179.94(17) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
C12 C11 C10 C9 0.8(4) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
C3 C2 C1 As1 179.87(18) . . . . ?
C3 C2 C1 C6 -0.1(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 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.706
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_0ver0-18204_fcn-001new
_database_code_depnum_ccdc_archive 'CCDC 2114677'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Diphenylphosphinic acid'
_chemical_formula_moiety         'C12 H11 O2 P'
_chemical_formula_sum            'C12 H11 O2 P'
_chemical_formula_weight         218.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 O4 P1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.4435(3)
_cell_length_b                   5.9428(2)
_cell_length_c                   15.6087(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.199(2)
_cell_angle_gamma                90
_cell_volume                     1044.72(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      68.1050
_cell_measurement_theta_min      3.8730
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4553
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.475
_diffrn_reflns_theta_max         67.475
_diffrn_reflns_theta_min         3.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -43.00   0.50    0.60    --  -39.58 -37.00  82.00  114
  2  ω    -21.00   6.00   0.50    0.60    --  -39.58  37.00-121.00   54
  3  ω    -16.00  15.00   0.50    0.60    --   39.58 -37.00  82.00   62
  4  ω     36.00  80.00   0.50    0.60    --   39.58  37.00-121.00   88
  5  ω     32.00 108.00   0.50    3.00    --   94.79 -37.00  82.00  152
  6  ω    106.00 157.00   0.50    3.00    --   94.79  37.00-121.00  102
  7  ω    -56.00  12.00   0.50    0.60    --  -39.58 104.00 -90.00  136
  8  ω    -62.00 -23.00   0.50    0.60    --  -39.58 -65.00   0.00   78
  9  ω   -101.00 -55.00   0.50    0.60    --  -39.58 -43.00 -30.00   92
 10  ω    -52.00 -26.00   0.50    0.60    --  -39.58 -43.00 -30.00   52
 11  ω    -47.00 -22.00   0.50    0.60    --  -39.58 -65.00 -90.00   50
 12  ω   -101.00 -64.00   0.50    0.60    --  -39.58 -65.00 -90.00   74
 13  ω     -4.00  21.00   0.50    0.60    --   39.58 -32.00  90.00   50
 14  ω     39.00  80.00   0.50    0.60    --   39.58  32.00-150.00   82
 15  ω     25.00  50.00   0.50    0.60    --   39.58 -32.00  90.00   50
 16  ω     30.00  96.00   0.50    3.00    --   94.79 -25.00-120.00  132
 17  ω     84.00 139.00   0.50    3.00    --   94.79  77.00   0.00  110
 18  ω     29.00  79.00   0.50    3.00    --   94.79 -96.00 -90.00  100
 19  ω     84.00 154.00   0.50    3.00    --   94.79  25.00-180.00  140
 20  ω     68.00  97.00   0.50    3.00    --   94.79 145.00  30.00   58
 21  ω    103.00 157.00   0.50    3.00    --   94.79  42.00-150.00  108
 22  ω     78.00 106.00   0.50    3.00    --   94.79 -33.00   0.00   56
 23  ω    130.00 156.00   0.50    3.00    --   94.79 145.00  30.00   52
 24  ω     56.00 120.00   0.50    3.00    --   94.79 -77.00 -60.00  128
 25  ω     34.00  68.00   0.50    3.00    --   94.79 -33.00   0.00   68
 26  ω    124.00 150.00   0.50    3.00    --   94.79 117.00 120.00   52
 27  ω     58.00 155.00   0.50    3.00    --   94.79   8.00   0.00  194
 28  ω     35.00  96.00   0.50    3.00    --   94.79 -42.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0956330000
_diffrn_orient_matrix_UB_12      0.1151537000
_diffrn_orient_matrix_UB_13      0.0677457000
_diffrn_orient_matrix_UB_21      0.0925260000
_diffrn_orient_matrix_UB_22      -0.0397598000
_diffrn_orient_matrix_UB_23      -0.0591324000
_diffrn_orient_matrix_UB_31      -0.0322067000
_diffrn_orient_matrix_UB_32      0.2286325000
_diffrn_orient_matrix_UB_33      -0.0443490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1668
_reflns_number_total             1876
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.045
_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)+(0.0453P)²+0.5341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C2(H2), C10(H10), C11(H11), C4(H4), C8(H8), C3(H3), C9(H9),
 C5(H5)
2.b 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
P1 P 0.16266(3) 0.60659(7) 0.74981(3) 0.01584(15) Uani 1 1 d . . . . .
O2 O 0.10164(10) 0.4296(2) 0.79423(8) 0.0206(3) Uani 1 1 d . . . . .
O1 O 0.11337(10) 0.8491(2) 0.75054(8) 0.0208(3) Uani 1 1 d . . . . .
H1 H 0.0393 0.8469 0.7346 0.031 Uiso 1 1 calc R U . . .
C7 C 0.16273(14) 0.5329(3) 0.63797(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.31392(14) 0.6386(3) 0.80346(10) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.12043(14) 0.3261(3) 0.60422(11) 0.0207(4) Uani 1 1 d . . . . .
H12 H 0.0924 0.2184 0.6408 0.025 Uiso 1 1 calc R U . . .
C6 C 0.37182(15) 0.4613(3) 0.85140(11) 0.0207(4) Uani 1 1 d . . . . .
H6 H 0.3312 0.3236 0.8561 0.025 Uiso 1 1 calc R U . . .
C2 C 0.37436(15) 0.8403(3) 0.79619(11) 0.0216(4) Uani 1 1 d . . . . .
H2 H 0.3350 0.9616 0.7634 0.026 Uiso 1 1 calc R U . . .
C10 C 0.16068(15) 0.4323(3) 0.46339(11) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.1592 0.3983 0.4037 0.029 Uiso 1 1 calc R U . . .
C11 C 0.11905(15) 0.2766(3) 0.51683(12) 0.0234(4) Uani 1 1 d . . . . .
H11 H 0.0895 0.1357 0.4938 0.028 Uiso 1 1 calc R U . . .
C4 C 0.54880(16) 0.6870(4) 0.88528(12) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.6289 0.7037 0.9136 0.033 Uiso 1 1 calc R U . . .
C8 C 0.20513(15) 0.6890(3) 0.58396(11) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.2344 0.8304 0.6067 0.027 Uiso 1 1 calc R U . . .
C3 C 0.49206(16) 0.8635(3) 0.83703(12) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.5334 1.0001 0.8318 0.031 Uiso 1 1 calc R U . . .
C9 C 0.20451(17) 0.6375(3) 0.49692(12) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.2342 0.7432 0.4604 0.032 Uiso 1 1 calc R U . . .
C5 C 0.48981(16) 0.4861(3) 0.89264(12) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.5295 0.3655 0.9257 0.031 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 O2 1.4987(12) . ?
P1 O1 1.5485(12) . ?
P1 C7 1.7999(17) . ?
P1 C1 1.7944(17) . ?
O1 H1 0.8400 . ?
C7 C12 1.390(3) . ?
C7 C8 1.397(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.399(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C10 C9 1.386(3) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C4 C5 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C5 H5 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
O2 P1 O1 116.72(7) . . ?
O2 P1 C7 111.00(8) . . ?
O2 P1 C1 110.40(7) . . ?
O1 P1 C7 107.23(7) . . ?
O1 P1 C1 102.73(7) . . ?
C1 P1 C7 108.20(7) . . ?
P1 O1 H1 109.5 . . ?
C12 C7 P1 121.51(13) . . ?
C12 C7 C8 119.56(16) . . ?
C8 C7 P1 118.93(13) . . ?
C6 C1 P1 119.93(13) . . ?
C6 C1 C2 119.86(15) . . ?
C2 C1 P1 120.21(13) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.03(17) . . ?
C11 C12 H12 120.0 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.84(17) . . ?
C5 C6 H6 120.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.02(17) . . ?
C3 C2 H2 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.03(17) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.23(17) . . ?
C10 C11 H11 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.62(16) . . ?
C5 C4 H4 119.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.06(17) . . ?
C9 C8 H8 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.82(17) . . ?
C4 C3 H3 120.1 . . ?
C10 C9 C8 120.08(17) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.85(18) . . ?
C4 C5 H5 120.1 . . ?

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
P1 C7 C12 C11 178.42(13) . . . . ?
P1 C7 C8 C9 -179.05(14) . . . . ?
P1 C1 C6 C5 179.58(13) . . . . ?
P1 C1 C2 C3 -179.23(13) . . . . ?
O2 P1 C7 C12 -5.69(16) . . . . ?
O2 P1 C7 C8 173.56(13) . . . . ?
O2 P1 C1 C6 24.69(16) . . . . ?
O2 P1 C1 C2 -156.23(13) . . . . ?
O1 P1 C7 C12 -134.24(14) . . . . ?
O1 P1 C7 C8 45.02(15) . . . . ?
O1 P1 C1 C6 149.84(13) . . . . ?
O1 P1 C1 C2 -31.08(15) . . . . ?
C7 P1 C1 C6 -96.96(15) . . . . ?
C7 P1 C1 C2 82.12(15) . . . . ?
C7 C12 C11 C10 0.5(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C1 P1 C7 C12 115.59(14) . . . . ?
C1 P1 C7 C8 -65.16(15) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C11 C10 C9 C8 -1.0(3) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C5 C4 C3 C2 0.7(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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.829
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_0ver0-18749_art-031
_database_code_depnum_ccdc_archive 'CCDC 2114676'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H15 As1 O1), 3(C7 H9 N O2 S)'
_chemical_formula_sum            'C57 H57 As2 N3 O8 S3'
_chemical_formula_weight         1158.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H15 As1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.7709(2)
_cell_length_b                   18.7709(2)
_cell_length_c                   26.6661(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8136.9(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      73.3060
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    3.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5621
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.472
_diffrn_reflns_theta_max         67.472
_diffrn_reflns_theta_min         3.184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  -8.00   1.00    7.00    --  -41.31 -19.00  30.00  110
  2  ω    115.00 171.00   1.00   27.50    --  106.63  77.00-150.00   56
  3  ω    103.00 175.00   1.00   27.50    --  106.63  77.00  90.00   72
  4  ω     62.00 126.00   1.00   27.50    --  106.63 -45.00  90.00   64
  5  ω     26.00  76.00   1.00   27.50    --  106.63 -95.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003238000
_diffrn_orient_matrix_UB_12      0.0529293000
_diffrn_orient_matrix_UB_13      -0.0439164000
_diffrn_orient_matrix_UB_21      -0.0603006000
_diffrn_orient_matrix_UB_22      -0.0785876000
_diffrn_orient_matrix_UB_23      -0.0289228000
_diffrn_orient_matrix_UB_31      -0.0731066000
_diffrn_orient_matrix_UB_32      0.0029933000
_diffrn_orient_matrix_UB_33      0.0240061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2962
_reflns_number_total             3183
_reflns_odcompleteness_completeness 97.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.083
_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)+(0.1124P)²+4.0612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4), C12(H12), C6S(H6S), C3(H3), C5(H5), C11(H11),
 C2S(H2S), C8(H8), C3S(H3S), C10(H10), C5S(H5S), C9(H9)
2.b Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.3333 0.6667 0.28162(2) 0.0166(2) Uani 1 3 d S T P . .
As2 As 0.3333 0.6667 0.55731(2) 0.0181(2) Uani 1 3 d S T P . .
S1S S 0.33091(4) 0.48743(4) 0.42114(2) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.3333 0.6667 0.34438(12) 0.0199(7) Uani 1 3 d S T P . .
O1S O 0.31245(12) 0.44618(12) 0.46894(8) 0.0281(5) Uani 1 1 d . . . . .
O2S O 0.30566(13) 0.43873(12) 0.37605(8) 0.0291(5) Uani 1 1 d . . . . .
O4 O 0.3333 0.6667 0.49432(12) 0.0215(7) Uani 1 3 d S T P . .
N1S N 0.28890(15) 0.54369(14) 0.42047(9) 0.0254(5) Uani 1 1 d . . . . .
H1SA H 0.305(2) 0.578(2) 0.3900(14) 0.030 Uiso 1 1 d . U . . .
H1SB H 0.300(2) 0.572(2) 0.4480(14) 0.030 Uiso 1 1 d . U . . .
C6 C 0.43196(16) 0.62225(16) 0.22049(10) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.3810 0.5784 0.2089 0.026 Uiso 1 1 calc R U . . .
C1 C 0.43354(16) 0.67723(16) 0.25624(9) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.42552(16) 0.65895(16) 0.58114(9) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.50802(17) 0.74133(16) 0.27383(10) 0.0239(6) Uani 1 1 d . . . . .
H2 H 0.5086 0.7782 0.2985 0.029 Uiso 1 1 calc R U . . .
C4 C 0.58036(16) 0.69715(17) 0.21892(10) 0.0251(6) Uani 1 1 d . . . . .
H4 H 0.6307 0.7046 0.2057 0.030 Uiso 1 1 calc R U . . .
C1S C 0.43972(17) 0.55095(16) 0.41761(10) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.41467(18) 0.59518(17) 0.61282(11) 0.0257(6) Uani 1 1 d . . . . .
H12 H 0.3614 0.5566 0.6249 0.031 Uiso 1 1 calc R U . . .
C6S C 0.48655(19) 0.56720(18) 0.46064(11) 0.0296(6) Uani 1 1 d . . . . .
H6S H 0.4609 0.5476 0.4923 0.036 Uiso 1 1 calc R U . . .
C3 C 0.58119(16) 0.75105(17) 0.25517(11) 0.0261(6) Uani 1 1 d . . . . .
H3 H 0.6321 0.7946 0.2671 0.031 Uiso 1 1 calc R U . . .
C5 C 0.50569(17) 0.63221(18) 0.20197(10) 0.0247(6) Uani 1 1 d . . . . .
H5 H 0.5052 0.5948 0.1778 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4827(2) 0.58867(19) 0.62661(12) 0.0320(7) Uani 1 1 d . . . . .
H11 H 0.4760 0.5450 0.6478 0.038 Uiso 1 1 calc R U . . .
C2S C 0.47654(19) 0.58188(18) 0.37152(11) 0.0279(6) Uani 1 1 d . . . . .
H2S H 0.4439 0.5709 0.3422 0.033 Uiso 1 1 calc R U . . .
C8 C 0.50302(17) 0.71640(18) 0.56395(11) 0.0289(6) Uani 1 1 d . . . . .
H8 H 0.5099 0.7596 0.5423 0.035 Uiso 1 1 calc R U . . .
C3S C 0.5612(2) 0.62874(19) 0.36870(11) 0.0308(6) Uani 1 1 d . . . . .
H3S H 0.5865 0.6515 0.3374 0.037 Uiso 1 1 calc R U . . .
C10 C 0.55984(19) 0.6456(2) 0.60949(12) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.6061 0.6408 0.6188 0.039 Uiso 1 1 calc R U . . .
C4S C 0.61051(18) 0.64330(17) 0.41121(12) 0.0289(6) Uani 1 1 d . . . . .
C5S C 0.57148(19) 0.61251(19) 0.45679(12) 0.0326(7) Uani 1 1 d . . . . .
H5S H 0.6039 0.6228 0.4862 0.039 Uiso 1 1 calc R U . . .
C9 C 0.57049(18) 0.7098(2) 0.57885(12) 0.0337(7) Uani 1 1 d . . . . .
H9 H 0.6241 0.7496 0.5680 0.040 Uiso 1 1 calc R U . . .
C7S C 0.7028(2) 0.6892(2) 0.40746(13) 0.0382(7) Uani 1 1 d . . . . .
H7SA H 0.7233 0.6508 0.4120 0.057 Uiso 1 1 calc R U . . .
H7SB H 0.7259 0.7316 0.4336 0.057 Uiso 1 1 calc R U . . .
H7SC H 0.7194 0.7153 0.3744 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
As1 O3 1.674(3) . ?
As1 C1 1.914(3) . ?
As1 C1 1.914(3) 3_565 ?
As1 C1 1.914(3) 2_665 ?
As2 O4 1.680(3) . ?
As2 C7 1.916(3) . ?
As2 C7 1.916(3) 3_565 ?
As2 C7 1.916(3) 2_665 ?
S1S O1S 1.441(2) . ?
S1S O2S 1.440(2) . ?
S1S N1S 1.603(2) . ?
S1S C1S 1.780(3) . ?
N1S H1SA 0.98(4) . ?
N1S H1SB 0.87(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.394(4) . ?
C6 C5 1.391(4) . ?
C1 C2 1.393(4) . ?
C7 C12 1.394(4) . ?
C7 C8 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.394(4) . ?
C4 C5 1.395(4) . ?
C1S C6S 1.384(4) . ?
C1S C2S 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(4) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.386(5) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.378(5) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.401(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(5) . ?
C4S C5S 1.387(4) . ?
C4S C7S 1.504(4) . ?
C5S H5S 0.9500 . ?
C9 H9 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

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
O3 As1 C1 110.71(8) . 2_665 ?
O3 As1 C1 110.71(8) . 3_565 ?
O3 As1 C1 110.71(8) . . ?
C1 As1 C1 108.21(8) 2_665 . ?
C1 As1 C1 108.21(8) 2_665 3_565 ?
C1 As1 C1 108.20(8) 3_565 . ?
O4 As2 C7 109.37(8) . 2_665 ?
O4 As2 C7 109.37(8) . 3_565 ?
O4 As2 C7 109.38(8) . . ?
C7 As2 C7 109.57(8) 2_665 3_565 ?
C7 As2 C7 109.57(8) 3_565 . ?
C7 As2 C7 109.57(8) 2_665 . ?
O1S S1S N1S 107.37(13) . . ?
O1S S1S C1S 107.09(13) . . ?
O2S S1S O1S 118.90(13) . . ?
O2S S1S N1S 107.14(13) . . ?
O2S S1S C1S 106.53(13) . . ?
N1S S1S C1S 109.62(12) . . ?
S1S N1S H1SA 110(2) . . ?
S1S N1S H1SB 110(2) . . ?
H1SA N1S H1SB 114(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C1 119.4(2) . . ?
C6 C1 As1 120.60(19) . . ?
C2 C1 As1 118.70(19) . . ?
C2 C1 C6 120.7(2) . . ?
C12 C7 As2 121.1(2) . . ?
C8 C7 As2 117.9(2) . . ?
C8 C7 C12 121.0(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C6S C1S S1S 119.6(2) . . ?
C6S C1S C2S 120.9(3) . . ?
C2S C1S S1S 119.5(2) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C1S C6S H6S 120.6 . . ?
C1S C6S C5S 118.9(3) . . ?
C5S C6S H6S 120.6 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C1S C2S H2S 120.4 . . ?
C3S C2S C1S 119.3(3) . . ?
C3S C2S H2S 120.4 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C2S C3S H3S 119.4 . . ?
C2S C3S C4S 121.2(3) . . ?
C4S C3S H3S 119.4 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C3S C4S C7S 121.1(3) . . ?
C5S C4S C3S 117.9(3) . . ?
C5S C4S C7S 120.9(3) . . ?
C6S C5S C4S 121.8(3) . . ?
C6S C5S H5S 119.1 . . ?
C4S C5S H5S 119.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C4S C7S H7SA 109.5 . . ?
C4S C7S H7SB 109.5 . . ?
C4S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

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 C1 C2 C3 -178.7(2) . . . . ?
As2 C7 C12 C11 175.8(2) . . . . ?
As2 C7 C8 C9 -177.0(2) . . . . ?
S1S C1S C6S C5S 176.0(2) . . . . ?
S1S C1S C2S C3S -177.7(2) . . . . ?
O1S S1S C1S C6S -14.5(3) . . . . ?
O1S S1S C1S C2S 164.0(2) . . . . ?
O2S S1S C1S C6S -142.7(2) . . . . ?
O2S S1S C1S C2S 35.8(2) . . . . ?
N1S S1S C1S C6S 101.7(2) . . . . ?
N1S S1S C1S C2S -79.8(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C1 C6 C5 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C7 C12 C11 C10 0.9(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C1S C6S C5S C4S 1.4(5) . . . . ?
C1S C2S C3S C4S 2.1(4) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C12 C11 C10 C9 0.4(5) . . . . ?
C6S C1S C2S C3S 0.7(4) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C5 C6 C1 As1 178.8(2) . . . . ?
C5 C6 C1 C2 -0.6(4) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?
C11 C10 C9 C8 -1.6(5) . . . . ?
C2S C1S C6S C5S -2.4(4) . . . . ?
C2S C3S C4S C5S -3.1(4) . . . . ?
C2S C3S C4S C7S 175.6(3) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C3S C4S C5S C6S 1.3(5) . . . . ?
C7S C4S C5S C6S -177.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.679
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_1ver0-18079_art-021
_database_code_depnum_ccdc_archive 'CCDC 2114680'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Triphenylarsine oxide hydrate'
_chemical_formula_moiety         'C18 H15 As O, H2 O'
_chemical_formula_sum            'C18 H17 As O2'
_chemical_formula_weight         340.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 As1 O2'
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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4650(2)
_cell_length_b                   16.2211(3)
_cell_length_c                   11.0562(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.710(3)
_cell_angle_gamma                90
_cell_volume                     1554.21(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.0410
_cell_measurement_theta_min      3.4650
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.344
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  39.00   1.00   21.00    --   17.09  77.00 120.00   27
  2  ω    -52.00  82.00   1.00   21.00    --   17.09   0.00-150.00  134
  3  ω    -21.00  35.00   1.00   21.00    --   17.09 -38.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482529000
_diffrn_orient_matrix_UB_12      -0.0342269000
_diffrn_orient_matrix_UB_13      -0.0293669000
_diffrn_orient_matrix_UB_21      -0.0142075000
_diffrn_orient_matrix_UB_22      0.0158627000
_diffrn_orient_matrix_UB_23      -0.0636413000
_diffrn_orient_matrix_UB_31      0.0645488000
_diffrn_orient_matrix_UB_32      -0.0220968000
_diffrn_orient_matrix_UB_33      -0.0002372000
_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              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             3598
_reflns_odcompleteness_completeness 99.79
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.047
_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)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C6(H6), C4(H4), C5(H5), C3(H3), C14(H14), C12(H12), C8(H8),
 C10(H10), C17(H17), C15(H15), C16(H16), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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 0.47938(3) 0.64455(2) 0.74533(2) 0.01568(10) Uani 1 1 d . . . . .
O1S O 0.6714(2) 0.43921(12) 0.97273(18) 0.0253(4) Uani 1 1 d G . . . .
H1SA H 0.6190 0.4805 0.9259 0.038 Uiso 1 1 d G U . . .
H1SB H 0.6416 0.4352 1.0374 0.038 Uiso 1 1 d G U . . .
O1 O 0.47906(18) 0.57406(11) 0.85356(16) 0.0211(4) Uani 1 1 d . . . . .
C13 C 0.6860(3) 0.67132(16) 0.7679(2) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.3785(3) 0.74398(16) 0.7641(3) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.2949(3) 0.79161(16) 0.6538(3) 0.0215(6) Uani 1 1 d . . . . .
H2 H 0.2882 0.7757 0.5690 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3680(3) 0.60808(15) 0.5671(2) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.8067(3) 0.62425(17) 0.8545(3) 0.0225(6) Uani 1 1 d . . . . .
H18 H 0.7880 0.5811 0.9043 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3900(3) 0.76701(16) 0.8884(3) 0.0192(5) Uani 1 1 d . . . . .
H6 H 0.4478 0.7344 0.9635 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2318(3) 0.88539(17) 0.7924(3) 0.0232(6) Uani 1 1 d . . . . .
H4 H 0.1809 0.9338 0.8023 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3163(3) 0.83796(16) 0.9021(3) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.3236 0.8542 0.9870 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2214(3) 0.86246(16) 0.6684(3) 0.0242(6) Uani 1 1 d . . . . .
H3 H 0.1640 0.8952 0.5935 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7120(3) 0.73502(17) 0.6951(3) 0.0253(6) Uani 1 1 d . . . . .
H14 H 0.6282 0.7670 0.6369 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2154(3) 0.58518(18) 0.5300(3) 0.0302(7) Uani 1 1 d . . . . .
H12 H 0.1682 0.5888 0.5912 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4363(3) 0.6014(2) 0.4779(3) 0.0312(7) Uani 1 1 d . . . . .
H8 H 0.5414 0.6163 0.5037 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2003(3) 0.55203(18) 0.3134(3) 0.0367(8) Uani 1 1 d . . . . .
H10 H 0.1418 0.5339 0.2256 0.044 Uiso 1 1 calc R U . . .
C17 C 0.9568(3) 0.64178(18) 0.8668(3) 0.0312(7) Uani 1 1 d . . . . .
H17 H 1.0416 0.6108 0.9260 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8607(3) 0.75143(19) 0.7082(3) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.8799 0.7950 0.6593 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9810(3) 0.7043(2) 0.7926(3) 0.0346(8) Uani 1 1 d . . . . .
H16 H 1.0828 0.7150 0.7998 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3515(4) 0.57310(19) 0.3510(3) 0.0373(8) Uani 1 1 d . . . . .
H9 H 0.3988 0.5683 0.2901 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1320(3) 0.5569(2) 0.4023(3) 0.0405(8) Uani 1 1 d . . . . .
H11 H 0.0273 0.5407 0.3760 0.049 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 O1 1.6560(16) . ?
As1 C13 1.919(2) . ?
As1 C1 1.927(2) . ?
As1 C7 1.916(2) . ?
O1S H1SA 0.8699 . ?
O1S H1SB 0.8698 . ?
C13 C18 1.388(4) . ?
C13 C14 1.391(4) . ?
C1 C2 1.391(3) . ?
C1 C6 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C7 C12 1.385(4) . ?
C7 C8 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C4 C3 1.385(4) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.364(4) . ?
C10 C11 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11 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
O1 As1 C13 111.11(10) . . ?
O1 As1 C1 110.80(9) . . ?
O1 As1 C7 111.69(10) . . ?
C13 As1 C1 108.64(11) . . ?
C7 As1 C13 108.29(10) . . ?
C7 As1 C1 106.12(11) . . ?
H1SA O1S H1SB 104.5 . . ?
C18 C13 As1 118.6(2) . . ?
C18 C13 C14 121.3(2) . . ?
C14 C13 As1 120.1(2) . . ?
C2 C1 As1 120.17(19) . . ?
C6 C1 As1 119.19(19) . . ?
C6 C1 C2 120.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C12 C7 As1 117.7(2) . . ?
C8 C7 As1 122.4(2) . . ?
C8 C7 C12 119.9(3) . . ?
C13 C18 H18 120.8 . . ?
C13 C18 C17 118.5(3) . . ?
C17 C18 H18 120.8 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C7 C12 H12 120.4 . . ?
C7 C12 C11 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 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 C13 C18 C17 177.47(19) . . . . ?
As1 C13 C14 C15 -177.3(2) . . . . ?
As1 C1 C2 C3 179.24(19) . . . . ?
As1 C1 C6 C5 -179.31(18) . . . . ?
As1 C7 C12 C11 -178.7(2) . . . . ?
As1 C7 C8 C9 178.6(2) . . . . ?
C13 C18 C17 C16 -0.6(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C7 C12 C11 C10 -0.3(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C18 C13 C14 C15 0.6(4) . . . . ?
C18 C17 C16 C15 1.5(4) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C14 C13 C18 C17 -0.5(4) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C11 C10 C9 C8 -1.6(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 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.891
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_13_Ph6Sb2SO5
_database_code_depnum_ccdc_archive 'CCDC 2114681'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_13_Ph6Sb2SO5        
;
PROBLEM: D-H Bond Without Acceptor  O1S      --H1SB     .     Please Check 
RESPONSE: Pi-system seems to be second acceptor
;
# end Validation Reply Form

_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 O5 S Sb2, H2 O'
_chemical_formula_sum            'C36 H32 O6 S Sb2'
_chemical_formula_weight         836.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H17 Sb1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   12.0623(2)
_cell_length_b                   14.7844(2)
_cell_length_c                   18.0122(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6130(10)
_cell_angle_gamma                90
_cell_volume                     3146.43(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15429
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      79.0140
_cell_measurement_theta_min      3.7090
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    14.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21886
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.489
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -37.00   0.50    0.65    --  -47.44 -45.00-121.00  144
  2  ω    -43.00  24.00   0.50    0.65    --  -47.44  45.00  29.00  134
  3  ω     52.00  78.00   0.50    0.65    --   47.44  45.00  29.00   52
  4  ω     -6.00  28.00   0.50    0.65    --   47.44 -45.00-121.00   68
  5  ω   -120.00 -94.00   0.50    2.40    -- -106.00 -45.00-121.00   52
  6  ω    101.00 171.00   0.50    2.40    --  113.25  45.00  29.00  140
  7  ω     86.00 119.00   0.50    0.65    --   47.44 125.00-120.00   66
  8  ω     75.00 113.00   0.50    0.65    --   47.44 125.00-150.00   76
  9  ω    -26.00  26.00   0.50    0.65    --   47.44 -19.00  90.00  104
 10  ω    -60.00 -34.00   0.50    2.40    -- -106.00  61.00-180.00   52
 11  ω    -70.00 -38.00   0.50    2.40    -- -106.00  61.00-120.00   64
 12  ω    -67.00 -42.00   0.50    2.40    -- -106.00  61.00  60.00   50
 13  ω    -65.00 -37.00   0.50    2.40    -- -106.00  61.00-150.00   56
 14  ω   -105.00 -44.00   0.50    2.40    -- -106.00  77.00 -60.00  122
 15  ω   -174.00-120.00   0.50    2.40    -- -106.00 -45.00 -30.00  108
 16  ω    -68.00 -43.00   0.50    2.40    -- -106.00  61.00 -60.00   50
 17  ω   -154.00 -94.00   0.50    2.40    -- -106.00 -45.00-150.00  120
 18  ω     47.00 102.00   0.50    2.40    --  113.25 -94.00-120.00  110
 19  ω     42.00  71.00   0.50    2.40    --  113.25 -61.00  60.00   58
 20  ω     42.00  68.00   0.50    2.40    --  113.25 -61.00 -30.00   52
 21  ω     43.00  71.00   0.50    2.40    --  113.25 -61.00 -90.00   56
 22  ω    134.00 177.00   0.50    2.40    --  113.25  45.00 -60.00   86
 23  ω    110.00 157.00   0.50    2.40    --  113.25  30.00 150.00   94
 24  ω     46.00 106.00   0.50    2.40    --  113.25 -94.00 150.00  120
 25  ω     63.00  99.00   0.50    2.40    --  113.25 -94.00  90.00   72
 26  ω     46.00  71.00   0.50    2.40    --  113.25 -61.00-120.00   50
 27  ω     42.00 106.00   0.50    2.40    --  113.25 -77.00 -30.00  128
 28  ω    119.00 131.50   0.50    2.40    --  113.25  61.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1199340000
_diffrn_orient_matrix_UB_12      -0.0405646000
_diffrn_orient_matrix_UB_13      0.0198476000
_diffrn_orient_matrix_UB_21      0.0275599000
_diffrn_orient_matrix_UB_22      0.0417872000
_diffrn_orient_matrix_UB_23      -0.0725112000
_diffrn_orient_matrix_UB_31      0.0430082000
_diffrn_orient_matrix_UB_32      0.0864551000
_diffrn_orient_matrix_UB_33      0.0443824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5179
_reflns_number_total             5645
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.036
_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)+(0.0359P)²+1.6310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C36(H36), C20(H20), C2(H2), C6(H6), C8(H8), C26(H26), C27(H27),
 C28(H28), C30(H30), C17(H17), C35(H35), C12(H12), C24(H24), C3(H3), C18(H18),
 C9(H9), C14(H14), C33(H33), C5(H5), C16(H16), C23(H23), C4(H4), C29(H29),
 C34(H34), C15(H15), C22(H22), C11(H11), C21(H21), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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
Sb2 Sb 0.66961(2) 0.82031(2) 0.38924(2) 0.01408(6) Uani 1 1 d . . . . .
Sb1 Sb 0.69850(2) 0.69123(2) 0.57036(2) 0.01495(6) Uani 1 1 d . . . . .
S1 S 0.72338(5) 0.94445(4) 0.22599(3) 0.01555(13) Uani 1 1 d . . . . .
O1 O 0.64011(15) 0.73512(12) 0.46620(10) 0.0170(4) Uani 1 1 d . . . . .
O5 O 0.75609(17) 0.85989(12) 0.18794(10) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.62087(18) 0.98273(15) 0.18149(11) 0.0275(4) Uani 1 1 d . . . . .
O2 O 0.70330(17) 0.91654(13) 0.30230(11) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.81915(19) 1.00556(14) 0.23829(12) 0.0288(5) Uani 1 1 d . . . . .
C31 C 0.8016(2) 0.74227(19) 0.36150(15) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.8579(2) 0.75521(18) 0.59039(15) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.7170(2) 0.92860(17) 0.46478(14) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.5713(2) 0.76075(18) 0.61160(16) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.7032(2) 0.55952(18) 0.52763(16) 0.0203(6) Uani 1 1 d . . . . .
C32 C 0.8995(2) 0.7831(2) 0.34724(16) 0.0213(6) Uani 1 1 d . . . . .
H32 H 0.9045 0.8471 0.3447 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7931(3) 0.6483(2) 0.36346(16) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.7265 0.6208 0.3734 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4985(2) 0.81268(18) 0.33135(15) 0.0181(6) Uani 1 1 d . . . . .
C20 C 0.6481(3) 0.94789(19) 0.51639(16) 0.0220(6) Uani 1 1 d . . . . .
H20 H 0.5776 0.9177 0.5125 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4683(2) 0.77778(19) 0.56301(16) 0.0217(6) Uani 1 1 d . . . . .
H2 H 0.4518 0.7512 0.5140 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5965(3) 0.80035(19) 0.68296(16) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.6661 0.7875 0.7165 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6150(2) 0.5296(2) 0.47062(16) 0.0231(6) Uani 1 1 d . . . . .
H8 H 0.5481 0.5647 0.4566 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4512(2) 0.8799(2) 0.28055(16) 0.0233(6) Uani 1 1 d . . . . .
H26 H 0.4955 0.9293 0.2694 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3370(3) 0.8727(2) 0.24648(17) 0.0304(7) Uani 1 1 d . . . . .
H27 H 0.3027 0.9189 0.2129 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2727(3) 0.7996(3) 0.26064(18) 0.0327(7) Uani 1 1 d . . . . .
H28 H 0.1953 0.7955 0.2363 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4338(3) 0.7395(2) 0.34690(17) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.4668 0.6947 0.3824 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9866(3) 0.8675(2) 0.65415(18) 0.0303(7) Uani 1 1 d . . . . .
H17 H 1.0025 0.9163 0.6890 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8824(3) 0.5951(2) 0.35079(17) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.8760 0.5310 0.3506 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8020(3) 0.5092(2) 0.54804(17) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.8616 0.5294 0.5873 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8190(2) 0.97423(19) 0.46967(17) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.8650 0.9633 0.4335 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3899(3) 0.8339(2) 0.58657(19) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.3185 0.8444 0.5542 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8813(3) 0.8256(2) 0.64202(18) 0.0258(6) Uani 1 1 d . . . . .
H18 H 0.8256 0.8452 0.6690 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6255(3) 0.4482(2) 0.43449(18) 0.0272(6) Uani 1 1 d . . . . .
H9 H 0.5650 0.4266 0.3965 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9395(3) 0.7277(2) 0.55044(18) 0.0270(6) Uani 1 1 d . . . . .
H14 H 0.9235 0.6801 0.5145 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9895(3) 0.7295(2) 0.33677(17) 0.0273(6) Uani 1 1 d . . . . .
H33 H 1.0571 0.7570 0.3285 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5184(3) 0.85927(19) 0.70491(17) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.5363 0.8887 0.7527 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0680(3) 0.8384(2) 0.61586(19) 0.0306(7) Uani 1 1 d . . . . .
H16 H 1.1409 0.8656 0.6257 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8529(3) 1.0359(2) 0.52782(19) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.9233 1.0662 0.5320 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4156(3) 0.8747(2) 0.65729(19) 0.0288(7) Uani 1 1 d . . . . .
H4 H 0.3620 0.9136 0.6730 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3215(3) 0.7321(2) 0.31064(18) 0.0310(7) Uani 1 1 d . . . . .
H29 H 0.2779 0.6813 0.3198 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9811(3) 0.6355(2) 0.33833(17) 0.0280(7) Uani 1 1 d . . . . .
H34 H 1.0428 0.5990 0.3309 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0438(3) 0.7698(2) 0.5632(2) 0.0331(7) Uani 1 1 d . . . . .
H15 H 1.0992 0.7513 0.5356 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7857(3) 1.0539(2) 0.57992(18) 0.0313(7) Uani 1 1 d . . . . .
H22 H 0.8103 1.0956 0.6200 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 0.4287(2) 0.51005(19) 0.0351(7) Uani 1 1 d . . . . .
H11 H 0.8800 0.3943 0.5227 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6822(3) 1.0108(2) 0.57307(18) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.6345 1.0245 0.6075 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7244(3) 0.3984(2) 0.45387(19) 0.0334(7) Uani 1 1 d . . . . .
H10 H 0.7320 0.3431 0.4285 0.040 Uiso 1 1 calc R U . . .
O1S O 0.0172(2) 0.9074(2) 0.2170(2) 0.0550(7) Uani 1 1 d G . . . .
H1SA H -0.0430 0.9381 0.2206 0.083 Uiso 1 1 d G U . . .
H1SB H -0.0074 0.8527 0.2061 0.083 Uiso 1 1 d G 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
Sb2 O1 1.9579(18) . ?
Sb2 O2 2.2131(19) . ?
Sb2 C31 2.106(3) . ?
Sb2 C19 2.104(3) . ?
Sb2 C25 2.120(3) . ?
Sb1 O1 1.9760(18) . ?
Sb1 O5 2.2244(18) 4_576 ?
Sb1 C13 2.108(3) . ?
Sb1 C1 2.103(3) . ?
Sb1 C7 2.099(3) . ?
S1 O5 1.5156(19) . ?
S1 O3 1.447(2) . ?
S1 O2 1.5007(19) . ?
S1 O4 1.448(2) . ?
O5 Sb1 2.2243(18) 4_575 ?
C31 C32 1.396(4) . ?
C31 C36 1.393(4) . ?
C13 C18 1.386(4) . ?
C13 C14 1.392(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.390(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.389(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C16 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(5) . ?
C4 H4 0.9500 . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(5) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
O1S H1SA 0.8698 . ?
O1S H1SB 0.8700 . ?

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
O1 Sb2 O2 179.89(8) . . ?
O1 Sb2 C31 93.98(9) . . ?
O1 Sb2 C19 95.51(9) . . ?
O1 Sb2 C25 90.93(9) . . ?
C31 Sb2 O2 85.94(9) . . ?
C31 Sb2 C25 124.17(10) . . ?
C19 Sb2 O2 84.47(9) . . ?
C19 Sb2 C31 116.75(11) . . ?
C19 Sb2 C25 118.01(10) . . ?
C25 Sb2 O2 89.16(9) . . ?
O1 Sb1 O5 177.35(7) . 4_576 ?
O1 Sb1 C13 98.84(9) . . ?
O1 Sb1 C1 91.66(9) . . ?
O1 Sb1 C7 89.27(9) . . ?
C13 Sb1 O5 83.70(9) . 4_576 ?
C1 Sb1 O5 86.56(9) . 4_576 ?
C1 Sb1 C13 115.19(11) . . ?
C7 Sb1 O5 90.43(9) . 4_576 ?
C7 Sb1 C13 112.85(11) . . ?
C7 Sb1 C1 131.17(11) . . ?
O3 S1 O5 110.08(12) . . ?
O3 S1 O2 109.73(12) . . ?
O3 S1 O4 114.04(13) . . ?
O2 S1 O5 106.98(11) . . ?
O4 S1 O5 108.15(12) . . ?
O4 S1 O2 107.59(12) . . ?
Sb2 O1 Sb1 143.38(10) . . ?
S1 O5 Sb1 130.62(11) . 4_575 ?
S1 O2 Sb2 155.68(13) . . ?
C32 C31 Sb2 121.0(2) . . ?
C36 C31 Sb2 118.5(2) . . ?
C36 C31 C32 120.3(2) . . ?
C18 C13 Sb1 120.5(2) . . ?
C18 C13 C14 119.8(3) . . ?
C14 C13 Sb1 119.7(2) . . ?
C20 C19 Sb2 117.7(2) . . ?
C24 C19 Sb2 122.2(2) . . ?
C24 C19 C20 119.8(3) . . ?
C2 C1 Sb1 119.3(2) . . ?
C6 C1 Sb1 119.6(2) . . ?
C6 C1 C2 120.5(3) . . ?
C8 C7 Sb1 119.5(2) . . ?
C12 C7 Sb1 119.0(2) . . ?
C12 C7 C8 120.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C26 C25 Sb2 121.0(2) . . ?
C26 C25 C30 120.9(3) . . ?
C30 C25 Sb2 118.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(3) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
H1SA O1S H1SB 104.5 . . ?

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
Sb2 C31 C32 C33 173.5(2) . . . . ?
Sb2 C31 C36 C35 -175.4(2) . . . . ?
Sb2 C19 C20 C21 172.2(2) . . . . ?
Sb2 C19 C24 C23 -170.6(2) . . . . ?
Sb2 C25 C26 C27 -177.6(2) . . . . ?
Sb2 C25 C30 C29 179.7(2) . . . . ?
Sb1 C13 C18 C17 -179.5(2) . . . . ?
Sb1 C13 C14 C15 179.7(2) . . . . ?
Sb1 C1 C2 C3 -171.3(2) . . . . ?
Sb1 C1 C6 C5 169.0(2) . . . . ?
Sb1 C7 C8 C9 170.4(2) . . . . ?
Sb1 C7 C12 C11 -169.0(3) . . . . ?
O5 S1 O2 Sb2 -17.8(3) . . . . ?
O3 S1 O5 Sb1 15.63(19) . . . 4_575 ?
O3 S1 O2 Sb2 101.6(3) . . . . ?
O2 S1 O5 Sb1 134.80(14) . . . 4_575 ?
O4 S1 O5 Sb1 -109.56(16) . . . 4_575 ?
O4 S1 O2 Sb2 -133.8(3) . . . . ?
C31 C32 C33 C34 1.8(4) . . . . ?
C31 C36 C35 C34 1.8(4) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C19 C24 C23 C22 -1.4(5) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C1 C6 C5 C4 2.7(4) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C7 C12 C11 C10 -1.3(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C36 C31 C32 C33 -1.5(4) . . . . ?
C36 C35 C34 C33 -1.5(4) . . . . ?
C25 C26 C27 C28 -1.9(4) . . . . ?
C25 C30 C29 C28 -2.1(5) . . . . ?
C20 C19 C24 C23 2.6(4) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C5 C4 C3 -1.6(4) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C26 C25 C30 C29 1.2(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C30 C25 C26 C27 0.9(4) . . . . ?
C17 C16 C15 C14 -2.3(5) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
C12 C11 C10 C9 0.4(6) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C24 C23 C22 C21 -1.0(5) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
C18 C17 C16 C15 2.4(5) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C23 C22 C21 C20 2.3(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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_1ver0-18009_art-017
_database_code_depnum_ccdc_archive 'CCDC 2114678'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 O8 Sb4, 2(C H Cl3)'
_chemical_formula_sum            'C50 H42 Cl6 O8 Sb4'
_chemical_formula_weight         1470.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H40 Sb4 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9804(2)
_cell_length_b                   13.64820(10)
_cell_length_c                   35.9388(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.5390(10)
_cell_angle_gamma                90
_cell_volume                     10410.92(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23941
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.0210
_cell_measurement_theta_min      2.6330
_shelx_estimated_absorpt_T_max   0.304
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    19.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
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    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28825
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.112
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00   3.00   0.50    0.50    --  -39.58 112.00-133.00  120
  2  ω      0.00  47.00   0.50    0.50    --   39.58-112.00 133.00   94
  3  ω    105.00 146.00   0.50    1.00    --   94.79 112.00-133.00   82
  4  ω     51.00 107.00   0.50    1.00    --   94.79-112.00 133.00  112
  5  ω    -74.00 -48.00   0.50    0.50    --  -39.58 138.00 150.00   52
  6  ω    -72.00 -28.00   0.50    0.50    --  -39.58 104.00 150.00   88
  7  ω   -103.00 -41.00   0.50    0.50    --  -39.58 -54.00 -30.00  124
  8  ω    -21.00  12.00   0.50    0.50    --  -39.58 104.00 150.00   66
  9  ω   -104.00 -68.00   0.50    0.50    --  -39.58 -43.00  90.00   72
 10  ω    -51.00 -26.00   0.50    0.50    --  -39.58 -43.00  90.00   50
 11  ω     18.00 104.00   0.50    0.50    --   39.58  65.00  30.00  172
 12  ω    -24.00   2.00   0.50    0.50    --   39.58 -32.00  60.00   52
 13  ω      0.00  50.00   0.50    0.50    --   39.58 -43.00-180.00  100
 14  ω     26.00  51.00   0.50    0.50    --   39.58 -32.00  60.00   50
 15  ω     -6.00  39.00   0.50    0.50    --   39.58 -32.00 120.00   90
 16  ω     29.00  56.00   0.50    1.00    --   94.79-117.00 -90.00   54
 17  ω    102.00 128.00   0.50    1.00    --   94.79  96.00 150.00   52
 18  ω     23.00 105.00   0.50    1.00    --   94.79 -96.00 150.00  164
 19  ω     22.00  64.00   0.50    1.00    --   94.79 -96.00  60.00   84
 20  ω     86.00 141.00   0.50    1.00    --   94.79  77.00 -90.00  110
 21  ω    120.00 146.00   0.50    1.00    --   94.79 117.00  30.00   52
 22  ω     35.00 117.00   0.50    1.00    --   94.79 -68.00 150.00  164
 23  ω     85.00 157.00   0.50    1.00    --   94.79  77.00  60.00  144
 24  ω     31.00 101.00   0.50    1.00    --   94.79 -50.00 150.00  140
 25  ω    103.00 147.00   0.50    1.00    --   94.79  77.00 -30.00   88
 26  ω     90.00 116.00   0.50    1.00    --   94.79  33.00 -30.00   52
 27  ω     77.00 103.00   0.50    1.00    --   94.79-117.00 -90.00   52
 28  ω     65.00  91.00   0.50    1.00    --   94.79 -68.00 120.00   52
 29  ω     82.00 155.00   0.50    1.00    --   94.79 117.00 150.00  146
 30  ω     86.00 156.00   0.50    1.00    --   94.79 117.00  90.00  140
 31  ω    -63.00 -38.00   0.50    0.50    --  -39.58 112.00-133.00   50
 32  ω   -107.00 -80.00   0.50    0.50    --  -39.58 -21.00 120.00   54
 33  ω    -66.00 -30.00   0.50    0.50    --  -39.58 -21.00 120.00   72
 34  ω   -104.00 -76.00   0.50    0.50    --  -39.58 -32.00-120.00   56
 35  ω    -24.00  21.00   0.50    0.50    --   39.58 -43.00 -60.00   90
 36  ω     30.00  65.00   0.50    0.50    --   39.58  32.00-120.00   70
 37  ω     34.00  61.00   0.50    0.50    --   39.58 -77.00 -30.00   54
 38  ω    -26.00   7.00   0.50    0.50    --   39.58 -77.00 -30.00   66
 39  ω     26.00  52.00   0.50    0.50    --   39.58 -43.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099685000
_diffrn_orient_matrix_UB_12      0.1106835000
_diffrn_orient_matrix_UB_13      -0.0084333000
_diffrn_orient_matrix_UB_21      -0.0518257000
_diffrn_orient_matrix_UB_22      -0.0000108000
_diffrn_orient_matrix_UB_23      0.0173156000
_diffrn_orient_matrix_UB_31      0.0498559000
_diffrn_orient_matrix_UB_32      0.0221276000
_diffrn_orient_matrix_UB_33      0.0422140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8936
_reflns_number_total             9385
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+31.2838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
3.a Ternary CH refined with riding coordinates:
 C1B(H1B), C1A(H1A)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C24(H24), C18(H18), C48(H48), C21(H21), C45(H45),
 C12(H12), C17(H17), C15(H15), C36(H36), C11(H11), C46(H46), C26(H26), C29(H29),
  C16(H16), C8(H8), C44(H44), C28(H28), C10(H10), C32(H32), C27(H27), C22(H22),
 C23(H23), C30(H30), C47(H47), C35(H35), C38(H38), C2(H2), C40(H40), C6(H6),
 C34(H34), C42(H42), C33(H33), C5(H5), C9(H9), C4(H4), C3(H3), C41(H41),
 C39(H39)
;
_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
Sb1 Sb 0.70069(2) 0.46644(2) 0.53907(2) 0.00552(7) Uani 1 1 d . . . . .
Sb2 Sb 0.70997(2) 0.50818(2) 0.66822(2) 0.00617(8) Uani 1 1 d . . . . .
Sb3 Sb 0.72141(2) 0.65200(2) 0.59917(2) 0.00637(7) Uani 1 1 d . . . . .
Sb4 Sb 0.68991(2) 0.32133(2) 0.60788(2) 0.00618(7) Uani 1 1 d . . . . .
Cl1A Cl 0.91291(7) 0.31612(9) 0.66463(5) 0.0413(3) Uani 1 1 d . . . . .
Cl2A Cl 0.95544(7) 0.51617(10) 0.68137(4) 0.0397(3) Uani 1 1 d . . . . .
Cl2B Cl 0.83644(8) 0.85430(9) 0.70830(4) 0.0420(3) Uani 1 1 d . . . . .
Cl3B Cl 0.81366(9) 0.74523(11) 0.76929(5) 0.0533(4) Uani 1 1 d . . . . .
Cl48 Cl 0.94380(8) 0.42460(13) 0.60666(4) 0.0549(4) Uani 1 1 d . . . . .
Cl1B Cl 0.92604(8) 0.70959(15) 0.75360(6) 0.0673(5) Uani 1 1 d . . . . .
O2 O 0.65273(12) 0.54325(18) 0.60357(7) 0.0070(4) Uani 1 1 d . . . . .
O1 O 0.64385(12) 0.45928(18) 0.57651(7) 0.0070(4) Uani 1 1 d . . . . .
O6 O 0.67849(12) 0.3739(2) 0.65534(8) 0.0090(5) Uani 1 1 d . . . . .
O4 O 0.76722(12) 0.50651(18) 0.60197(8) 0.0075(5) Uani 1 1 d . . . . .
O7 O 0.74478(12) 0.6314(2) 0.65732(8) 0.0102(6) Uani 1 1 d . . . . .
O5 O 0.70869(12) 0.33055(19) 0.55910(8) 0.0090(5) Uani 1 1 d . . . . .
O8 O 0.69221(12) 0.60899(19) 0.54282(8) 0.0100(5) Uani 1 1 d . . . . .
O3 O 0.76138(12) 0.44111(19) 0.63295(7) 0.0075(5) Uani 1 1 d . . . . .
C19 C 0.61986(17) 0.4483(3) 0.48553(11) 0.0078(7) Uani 1 1 d . . . . .
C25 C 0.60136(17) 0.2501(3) 0.58749(12) 0.0095(8) Uani 1 1 d . . . . .
C43 C 0.63286(17) 0.5585(3) 0.68185(11) 0.0091(8) Uani 1 1 d . . . . .
C31 C 0.75721(18) 0.2106(3) 0.63578(12) 0.0120(8) Uani 1 1 d . . . . .
C20 C 0.56430(19) 0.4990(3) 0.47991(12) 0.0131(8) Uani 1 1 d . . . . .
H20 H 0.5620 0.5414 0.5003 0.016 Uiso 1 1 calc R U . . .
C13 C 0.77781(17) 0.4593(3) 0.52094(11) 0.0097(8) Uani 1 1 d . . . . .
C37 C 0.78289(19) 0.4821(3) 0.72511(12) 0.0115(8) Uani 1 1 d . . . . .
C1 C 0.80394(18) 0.7255(3) 0.60167(12) 0.0118(8) Uani 1 1 d . . . . .
C14 C 0.80174(19) 0.5440(3) 0.51033(12) 0.0130(8) Uani 1 1 d . . . . .
H14 H 0.7847 0.6060 0.5126 0.016 Uiso 1 1 calc R U . . .
C7 C 0.65434(18) 0.7650(3) 0.58981(11) 0.0108(8) Uani 1 1 d . . . . .
C24 C 0.62275(19) 0.3867(3) 0.45562(12) 0.0136(8) Uani 1 1 d . . . . .
H24 H 0.6606 0.3521 0.4596 0.016 Uiso 1 1 calc R U . . .
C18 C 0.80348(18) 0.3687(3) 0.51786(12) 0.0124(8) Uani 1 1 d . . . . .
H18 H 0.7877 0.3108 0.5253 0.015 Uiso 1 1 calc R U . . .
C48 C 0.6201(2) 0.6578(3) 0.68244(13) 0.0169(9) Uani 1 1 d . . . . .
H48 H 0.6470 0.7050 0.6778 0.020 Uiso 1 1 calc R U . . .
C21 C 0.51217(19) 0.4865(3) 0.44389(13) 0.0183(9) Uani 1 1 d . . . . .
H21 H 0.4741 0.5207 0.4397 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5429(2) 0.5205(4) 0.69762(14) 0.0233(10) Uani 1 1 d . . . . .
H45 H 0.5167 0.4734 0.7030 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6756(2) 0.8607(3) 0.60220(12) 0.0149(9) Uani 1 1 d . . . . .
H12 H 0.7193 0.8740 0.6152 0.018 Uiso 1 1 calc R U . . .
C17 C 0.85201(19) 0.3625(3) 0.50400(13) 0.0154(9) Uani 1 1 d . . . . .
H17 H 0.8693 0.3005 0.5018 0.018 Uiso 1 1 calc R U . . .
C15 C 0.85021(19) 0.5381(3) 0.49656(12) 0.0137(8) Uani 1 1 d . . . . .
H15 H 0.8663 0.5960 0.4894 0.016 Uiso 1 1 calc R U . . .
C36 C 0.7709(2) 0.1431(3) 0.61120(15) 0.0216(10) Uani 1 1 d . . . . .
H36 H 0.7494 0.1461 0.5828 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6317(2) 0.9354(3) 0.59509(13) 0.0211(10) Uani 1 1 d . . . . .
H11 H 0.6456 1.0002 0.6035 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5294(2) 0.6180(4) 0.69792(14) 0.0228(10) Uani 1 1 d . . . . .
H46 H 0.4941 0.6383 0.7036 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5906(2) 0.1941(3) 0.61671(13) 0.0151(9) Uani 1 1 d . . . . .
H26 H 0.6233 0.1852 0.6425 0.018 Uiso 1 1 calc R U . . .
C29 C 0.4955(2) 0.2204(3) 0.54159(13) 0.0212(10) Uani 1 1 d . . . . .
H29 H 0.4627 0.2297 0.5159 0.025 Uiso 1 1 calc R U . . .
C16 C 0.87538(18) 0.4478(3) 0.49323(12) 0.0140(8) Uani 1 1 d . . . . .
H16 H 0.9085 0.4438 0.4836 0.017 Uiso 1 1 calc R U . . .
C8 C 0.59022(19) 0.7458(3) 0.57091(13) 0.0168(9) Uani 1 1 d . . . . .
H8 H 0.5758 0.6812 0.5626 0.020 Uiso 1 1 calc R U . . .
C44 C 0.59464(19) 0.4890(3) 0.68952(13) 0.0170(9) Uani 1 1 d . . . . .
H44 H 0.6036 0.4211 0.6892 0.020 Uiso 1 1 calc R U . . .
C28 C 0.4844(2) 0.1646(3) 0.57031(14) 0.0193(9) Uani 1 1 d . . . . .
H28 H 0.4443 0.1354 0.5642 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5681(2) 0.9168(4) 0.57591(13) 0.0230(10) Uani 1 1 d . . . . .
H10 H 0.5386 0.9689 0.5707 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7879(2) 0.2056(3) 0.67712(13) 0.0198(9) Uani 1 1 d . . . . .
H32 H 0.7778 0.2509 0.6939 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5317(2) 0.1513(3) 0.60795(14) 0.0198(10) Uani 1 1 d . . . . .
H27 H 0.5241 0.1131 0.6277 0.024 Uiso 1 1 calc R U . . .
C22 C 0.51550(19) 0.4249(3) 0.41433(12) 0.0178(9) Uani 1 1 d . . . . .
H22 H 0.4797 0.4166 0.3900 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5707(2) 0.3752(3) 0.41991(13) 0.0190(9) Uani 1 1 d . . . . .
H23 H 0.5729 0.3334 0.3994 0.023 Uiso 1 1 calc R U . . .
C30 C 0.55398(19) 0.2629(3) 0.54992(12) 0.0148(8) Uani 1 1 d . . . . .
H30 H 0.5614 0.3005 0.5300 0.018 Uiso 1 1 calc R U . . .
C47 C 0.5676(2) 0.6877(3) 0.68990(15) 0.0227(10) Uani 1 1 d . . . . .
H47 H 0.5578 0.7554 0.6895 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8159(2) 0.0715(4) 0.62837(17) 0.0288(11) Uani 1 1 d . . . . .
H35 H 0.8249 0.0247 0.6117 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8417(2) 0.4519(4) 0.72825(14) 0.0284(12) Uani 1 1 d . . . . .
H38 H 0.8510 0.4431 0.7049 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8008(2) 0.7830(3) 0.56954(16) 0.0257(11) Uani 1 1 d . . . . .
H2 H 0.7626 0.7867 0.5465 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8749(2) 0.4476(4) 0.80036(14) 0.0273(11) Uani 1 1 d . . . . .
H40 H 0.9066 0.4365 0.8263 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8598(2) 0.7196(4) 0.63517(14) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.8625 0.6793 0.6573 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8479(2) 0.0680(4) 0.66974(17) 0.0303(12) Uani 1 1 d . . . . .
H34 H 0.8797 0.0200 0.6813 0.036 Uiso 1 1 calc R U . . .
C42 C 0.7695(2) 0.4948(4) 0.75917(14) 0.0257(11) Uani 1 1 d . . . . .
H42 H 0.7288 0.5157 0.7567 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8340(2) 0.1334(4) 0.69436(15) 0.0282(12) Uani 1 1 d . . . . .
H33 H 0.8554 0.1296 0.7228 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9118(2) 0.7730(4) 0.63614(16) 0.0343(13) Uani 1 1 d . . . . .
H5 H 0.9501 0.7694 0.6591 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5473(2) 0.8223(3) 0.56432(15) 0.0242(10) Uani 1 1 d . . . . .
H9 H 0.5035 0.8095 0.5518 0.029 Uiso 1 1 calc R U . . .
C1B C 0.8456(2) 0.7406(3) 0.73260(14) 0.0243(10) Uani 1 1 d . . . . .
H1B H 0.8225 0.6897 0.7123 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9082(2) 0.8303(4) 0.60437(18) 0.0335(13) Uani 1 1 d . . . . .
H4 H 0.9439 0.8671 0.6054 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8529(2) 0.8354(4) 0.57055(19) 0.0356(14) Uani 1 1 d . . . . .
H3 H 0.8507 0.8745 0.5482 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8154(2) 0.4773(4) 0.79675(14) 0.0309(12) Uani 1 1 d . . . . .
H41 H 0.8061 0.4856 0.8202 0.037 Uiso 1 1 calc R U . . .
C1A C 0.9122(2) 0.4317(3) 0.64385(15) 0.0245(10) Uani 1 1 d . . . . .
H1A H 0.8676 0.4548 0.6311 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8879(2) 0.4341(5) 0.76692(15) 0.0392(14) Uani 1 1 d . . . . .
H39 H 0.9286 0.4125 0.7696 0.047 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
Sb1 Sb3 3.2431(3) . ?
Sb1 Sb4 3.2511(3) . ?
Sb1 O1 2.208(3) . ?
Sb1 O4 2.258(3) . ?
Sb1 O5 1.972(3) . ?
Sb1 O8 1.965(3) . ?
Sb1 C19 2.115(4) . ?
Sb1 C13 2.112(4) . ?
Sb2 Sb3 3.2530(3) . ?
Sb2 Sb4 3.2639(3) . ?
Sb2 O2 2.240(2) . ?
Sb2 O6 1.960(3) . ?
Sb2 O7 1.965(3) . ?
Sb2 O3 2.234(3) . ?
Sb2 C43 2.125(4) . ?
Sb2 C37 2.118(4) . ?
Sb3 O2 2.216(3) . ?
Sb3 O4 2.232(3) . ?
Sb3 O7 1.968(3) . ?
Sb3 O8 1.963(3) . ?
Sb3 C1 2.117(4) . ?
Sb3 C7 2.114(4) . ?
Sb4 O1 2.241(2) . ?
Sb4 O6 1.959(3) . ?
Sb4 O5 1.964(3) . ?
Sb4 O3 2.247(3) . ?
Sb4 C25 2.117(4) . ?
Sb4 C31 2.120(4) . ?
Cl1A C1A 1.743(5) . ?
Cl2A C1A 1.763(5) . ?
Cl2B C1B 1.754(5) . ?
Cl3B C1B 1.738(5) . ?
Cl48 C1A 1.751(5) . ?
Cl1B C1B 1.760(5) . ?
O2 O1 1.466(3) . ?
O4 O3 1.472(3) . ?
C19 C20 1.397(6) . ?
C19 C24 1.387(6) . ?
C25 C26 1.395(6) . ?
C25 C30 1.383(6) . ?
C43 C48 1.389(6) . ?
C43 C44 1.390(6) . ?
C31 C36 1.393(6) . ?
C31 C32 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C13 C14 1.394(6) . ?
C13 C18 1.392(6) . ?
C37 C38 1.376(6) . ?
C37 C42 1.382(6) . ?
C1 C2 1.374(6) . ?
C1 C6 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C7 C12 1.406(6) . ?
C7 C8 1.391(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(7) . ?
C45 C44 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(7) . ?
C29 C30 1.388(6) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C44 H44 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(6) . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C47 H47 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C40 C39 1.358(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(6) . ?
C33 H33 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.360(8) . ?
C9 H9 0.9500 . ?
C1B H1B 1.0000 . ?
C4 H4 0.9500 . ?
C4 C3 1.383(8) . ?
C3 H3 0.9500 . ?
C41 H41 0.9500 . ?
C1A H1A 1.0000 . ?
C39 H39 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
Sb3 Sb1 Sb4 90.208(8) . . ?
O1 Sb1 Sb3 66.34(6) . . ?
O1 Sb1 Sb4 43.45(6) . . ?
O1 Sb1 O4 74.46(9) . . ?
O4 Sb1 Sb3 43.43(6) . . ?
O4 Sb1 Sb4 66.77(6) . . ?
O5 Sb1 Sb3 121.46(8) . . ?
O5 Sb1 Sb4 34.22(8) . . ?
O5 Sb1 O1 74.34(10) . . ?
O5 Sb1 O4 85.97(10) . . ?
O5 Sb1 C19 98.55(13) . . ?
O5 Sb1 C13 95.57(13) . . ?
O8 Sb1 Sb3 34.33(7) . . ?
O8 Sb1 Sb4 120.82(8) . . ?
O8 Sb1 O1 84.52(10) . . ?
O8 Sb1 O4 74.83(9) . . ?
O8 Sb1 O5 154.65(11) . . ?
O8 Sb1 C19 95.88(12) . . ?
O8 Sb1 C13 100.61(14) . . ?
C19 Sb1 Sb3 123.41(10) . . ?
C19 Sb1 Sb4 108.92(10) . . ?
C19 Sb1 O1 91.76(12) . . ?
C19 Sb1 O4 163.87(12) . . ?
C13 Sb1 Sb3 108.38(11) . . ?
C13 Sb1 Sb4 121.60(10) . . ?
C13 Sb1 O1 161.53(12) . . ?
C13 Sb1 O4 89.65(12) . . ?
C13 Sb1 C19 105.21(14) . . ?
Sb3 Sb2 Sb4 89.809(8) . . ?
O2 Sb2 Sb3 42.82(7) . . ?
O2 Sb2 Sb4 66.45(6) . . ?
O6 Sb2 Sb3 120.97(7) . . ?
O6 Sb2 Sb4 33.58(8) . . ?
O6 Sb2 O2 86.45(10) . . ?
O6 Sb2 O7 153.49(11) . . ?
O6 Sb2 O3 73.16(10) . . ?
O6 Sb2 C43 95.26(13) . . ?
O6 Sb2 C37 98.90(13) . . ?
O7 Sb2 Sb3 34.24(7) . . ?
O7 Sb2 Sb4 120.05(8) . . ?
O7 Sb2 O2 74.47(10) . . ?
O7 Sb2 O3 83.87(10) . . ?
O7 Sb2 C43 102.04(13) . . ?
O7 Sb2 C37 95.98(13) . . ?
O3 Sb2 Sb3 66.37(6) . . ?
O3 Sb2 Sb4 43.40(7) . . ?
O3 Sb2 O2 74.14(9) . . ?
C43 Sb2 Sb3 107.41(10) . . ?
C43 Sb2 Sb4 119.19(10) . . ?
C43 Sb2 O2 87.71(12) . . ?
C43 Sb2 O3 158.80(12) . . ?
C37 Sb2 Sb3 124.90(11) . . ?
C37 Sb2 Sb4 111.59(11) . . ?
C37 Sb2 O2 165.91(13) . . ?
C37 Sb2 O3 94.82(13) . . ?
C37 Sb2 C43 104.65(15) . . ?
Sb1 Sb3 Sb2 90.157(8) . . ?
O2 Sb3 Sb1 66.28(6) . . ?
O2 Sb3 Sb2 43.39(6) . . ?
O2 Sb3 O4 74.77(9) . . ?
O4 Sb3 Sb1 44.07(7) . . ?
O4 Sb3 Sb2 66.63(7) . . ?
O7 Sb3 Sb1 120.42(8) . . ?
O7 Sb3 Sb2 34.18(8) . . ?
O7 Sb3 O2 74.96(10) . . ?
O7 Sb3 O4 83.86(11) . . ?
O7 Sb3 C1 98.47(13) . . ?
O7 Sb3 C7 99.13(13) . . ?
O8 Sb3 Sb1 34.37(8) . . ?
O8 Sb3 Sb2 120.72(8) . . ?
O8 Sb3 O2 84.38(10) . . ?
O8 Sb3 O4 75.48(10) . . ?
O8 Sb3 O7 153.99(11) . . ?
O8 Sb3 C1 97.59(13) . . ?
O8 Sb3 C7 96.53(13) . . ?
C1 Sb3 Sb1 107.39(11) . . ?
C1 Sb3 Sb2 125.93(11) . . ?
C1 Sb3 O2 164.91(13) . . ?
C1 Sb3 O4 91.18(13) . . ?
C7 Sb3 Sb1 123.48(11) . . ?
C7 Sb3 Sb2 107.11(11) . . ?
C7 Sb3 O2 90.23(13) . . ?
C7 Sb3 O4 163.48(13) . . ?
C7 Sb3 C1 104.34(15) . . ?
Sb1 Sb4 Sb2 89.825(8) . . ?
O1 Sb4 Sb1 42.65(7) . . ?
O1 Sb4 Sb2 66.23(6) . . ?
O1 Sb4 O3 73.86(9) . . ?
O6 Sb4 Sb1 120.94(8) . . ?
O6 Sb4 Sb2 33.61(8) . . ?
O6 Sb4 O1 86.30(10) . . ?
O6 Sb4 O5 154.53(11) . . ?
O6 Sb4 O3 72.88(10) . . ?
O6 Sb4 C25 92.17(13) . . ?
O6 Sb4 C31 99.57(14) . . ?
O5 Sb4 Sb1 34.40(8) . . ?
O5 Sb4 Sb2 121.32(8) . . ?
O5 Sb4 O1 73.74(10) . . ?
O5 Sb4 O3 86.23(10) . . ?
O5 Sb4 C25 103.39(13) . . ?
O5 Sb4 C31 95.61(13) . . ?
O3 Sb4 Sb1 66.71(6) . . ?
O3 Sb4 Sb2 43.09(7) . . ?
C25 Sb4 Sb1 111.10(11) . . ?
C25 Sb4 Sb2 117.46(10) . . ?
C25 Sb4 O1 90.33(12) . . ?
C25 Sb4 O3 158.62(12) . . ?
C25 Sb4 C31 105.44(15) . . ?
C31 Sb4 Sb1 122.67(11) . . ?
C31 Sb4 Sb2 110.57(11) . . ?
C31 Sb4 O1 162.83(13) . . ?
C31 Sb4 O3 92.33(13) . . ?
Sb3 O2 Sb2 93.79(9) . . ?
O1 O2 Sb2 113.47(17) . . ?
O1 O2 Sb3 113.47(18) . . ?
Sb1 O1 Sb4 93.91(9) . . ?
O2 O1 Sb1 113.91(18) . . ?
O2 O1 Sb4 113.85(17) . . ?
Sb4 O6 Sb2 112.81(13) . . ?
Sb3 O4 Sb1 92.50(9) . . ?
O3 O4 Sb1 112.78(17) . . ?
O3 O4 Sb3 113.29(18) . . ?
Sb2 O7 Sb3 111.57(12) . . ?
Sb4 O5 Sb1 111.38(13) . . ?
Sb3 O8 Sb1 111.30(12) . . ?
Sb2 O3 Sb4 93.52(10) . . ?
O4 O3 Sb2 113.70(17) . . ?
O4 O3 Sb4 113.72(17) . . ?
C20 C19 Sb1 120.6(3) . . ?
C24 C19 Sb1 119.3(3) . . ?
C24 C19 C20 120.1(3) . . ?
C26 C25 Sb4 114.5(3) . . ?
C30 C25 Sb4 124.9(3) . . ?
C30 C25 C26 120.3(4) . . ?
C48 C43 Sb2 121.2(3) . . ?
C48 C43 C44 120.6(4) . . ?
C44 C43 Sb2 118.1(3) . . ?
C36 C31 Sb4 118.2(3) . . ?
C32 C31 Sb4 121.5(3) . . ?
C32 C31 C36 120.3(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C14 C13 Sb1 120.8(3) . . ?
C18 C13 Sb1 119.8(3) . . ?
C18 C13 C14 119.4(4) . . ?
C38 C37 Sb2 121.2(3) . . ?
C38 C37 C42 120.6(4) . . ?
C42 C37 Sb2 118.1(3) . . ?
C2 C1 Sb3 118.5(3) . . ?
C2 C1 C6 119.8(4) . . ?
C6 C1 Sb3 121.7(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C12 C7 Sb3 118.9(3) . . ?
C8 C7 Sb3 120.8(3) . . ?
C8 C7 C12 120.2(4) . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C43 C48 H48 120.3 . . ?
C43 C48 C47 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(4) . . ?
C35 C36 H36 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C43 C44 C45 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C25 C30 C29 119.6(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.5(5) . . ?
C39 C38 H38 120.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(4) . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.5(5) . . ?
C5 C6 H6 120.2 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
Cl2B C1B Cl1B 109.4(3) . . ?
Cl2B C1B H1B 108.7 . . ?
Cl3B C1B Cl2B 109.9(3) . . ?
Cl3B C1B Cl1B 111.3(3) . . ?
Cl3B C1B H1B 108.7 . . ?
Cl1B C1B H1B 108.7 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.0 . . ?
Cl1A C1A Cl2A 110.7(3) . . ?
Cl1A C1A Cl48 109.8(3) . . ?
Cl1A C1A H1A 108.7 . . ?
Cl2A C1A H1A 108.7 . . ?
Cl48 C1A Cl2A 110.1(2) . . ?
Cl48 C1A H1A 108.7 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39 119.6 . . ?

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
Sb1 O4 O3 Sb2 -104.37(16) . . . . ?
Sb1 O4 O3 Sb4 1.1(2) . . . . ?
Sb1 C19 C20 C21 178.9(3) . . . . ?
Sb1 C19 C24 C23 -178.7(3) . . . . ?
Sb1 C13 C14 C15 -176.7(3) . . . . ?
Sb1 C13 C18 C17 176.7(3) . . . . ?
Sb2 O2 O1 Sb1 -105.99(16) . . . . ?
Sb2 O2 O1 Sb4 0.1(2) . . . . ?
Sb2 C43 C48 C47 177.4(3) . . . . ?
Sb2 C43 C44 C45 -178.6(3) . . . . ?
Sb2 C37 C38 C39 -178.9(4) . . . . ?
Sb2 C37 C42 C41 179.1(4) . . . . ?
Sb3 O2 O1 Sb1 -0.5(2) . . . . ?
Sb3 O2 O1 Sb4 105.60(16) . . . . ?
Sb3 O4 O3 Sb2 -0.9(2) . . . . ?
Sb3 O4 O3 Sb4 104.51(16) . . . . ?
Sb3 C1 C2 C3 177.5(4) . . . . ?
Sb3 C1 C6 C5 -176.9(4) . . . . ?
Sb3 C7 C12 C11 178.3(3) . . . . ?
Sb3 C7 C8 C9 -178.5(3) . . . . ?
Sb4 C25 C26 C27 174.0(3) . . . . ?
Sb4 C25 C30 C29 -173.0(3) . . . . ?
Sb4 C31 C36 C35 178.1(3) . . . . ?
Sb4 C31 C32 C33 -177.5(3) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C24 C23 C22 -0.6(7) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C43 C48 C47 C46 1.9(7) . . . . ?
C31 C36 C35 C34 -1.0(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C20 C19 C24 C23 0.3(6) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C18 C17 C16 0.2(6) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C37 C42 C41 C40 0.4(8) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C7 C12 C11 C10 -0.5(6) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C18 C17 C16 C15 0.2(6) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C45 C46 C47 C48 -1.3(7) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C12 C11 C10 C9 1.5(7) . . . . ?
C36 C31 C32 C33 1.3(7) . . . . ?
C36 C35 C34 C33 2.0(8) . . . . ?
C11 C10 C9 C8 -1.7(7) . . . . ?
C46 C45 C44 C43 0.3(7) . . . . ?
C26 C25 C30 C29 0.6(6) . . . . ?
C29 C28 C27 C26 -0.2(7) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C44 C43 C48 C47 -1.5(6) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C28 C29 C30 C25 -0.7(7) . . . . ?
C32 C31 C36 C35 -0.7(7) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
C30 C29 C28 C27 0.5(7) . . . . ?
C35 C34 C33 C32 -1.4(7) . . . . ?
C38 C37 C42 C41 0.1(8) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C5 C4 C3 -0.7(8) . . . . ?
C42 C37 C38 C39 0.0(8) . . . . ?
C5 C4 C3 C2 1.2(8) . . . . ?
C41 C40 C39 C38 1.2(9) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?

_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 2.641
_oxdiff_exptl_absorpt_empirical_full_min 0.598
_exptl_crystal_recrystallization_method 'Solvent evaporation'
####################################################################### 
# 
# 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_0ver0-15669_art-02
_database_code_depnum_ccdc_archive 'CCDC 2114679'
loop_
_audit_author_name
_audit_author_address
'Artyom Yakubenko'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Triphenylantimony dichloride'
_chemical_formula_moiety         'C18 H15 Cl2 Sb'
_chemical_formula_sum            'C18 H15 Cl2 Sb'
_chemical_formula_weight         423.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H15 Cl2 Sb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.01340(10)
_cell_length_b                   23.6265(2)
_cell_length_c                   43.3575(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13330.7(2)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    25761
_cell_measurement_temperature    100.00(2)
_cell_measurement_theta_max      75.9240
_cell_measurement_theta_min      3.0640
_shelx_estimated_absorpt_T_max   0.361
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    15.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            55699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         3.878
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_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    -33.00  -7.00   1.00   12.50    --  -40.38  38.00  90.00   26
  2  ω    -62.00  30.00   1.00   12.50    --  -40.38  38.00-150.00   92
  3  ω      7.00  33.00   1.00   12.50    --   40.38 -99.00 -60.00   26
  4  ω     73.00 109.00   1.00   12.50    --   40.38 178.00  90.00   36
  5  ω    105.00 131.00   1.00   47.50    --  113.00  77.00 -30.00   26
  6  ω    145.00 171.00   1.00   47.50    --  113.00  77.00 -30.00   26
  7  ω    105.00 140.00   1.00   47.50    --  113.00 112.00 150.00   35
  8  ω     45.00  95.00   1.00   47.50    --  113.00-112.00  60.00   50
  9  ω    124.00 173.00   1.00   47.50    --  113.00  77.00  60.00   49
 10  ω    104.00 169.00   1.00   47.50    --  113.00  77.00 -60.00   65
 11  ω     81.00 143.00   1.00   47.50    --  113.00 178.00  90.00   62
 12  ω     58.00  90.00   1.00   12.50    --   40.38-178.00  30.00   32
 13  ω     95.00 129.00   1.00   12.50    --   40.38-178.00  60.00   34
 14  ω    104.00 129.00   1.00   12.50    --   40.38-178.00  30.00   25
 15  ω    109.00 160.00   1.00   47.50    --  113.00  77.00 -90.00   51
 16  ω    123.00 159.00   1.00   47.50    --  113.00 112.00-150.00   36
 17  ω    118.00 162.00   1.00   47.50    --  113.00 112.00-180.00   44
 18  ω     58.00  98.00   1.00   47.50    --  113.00-112.00-120.00   40
 19  ω     41.00 124.00   1.00   47.50    --  113.00 -77.00-150.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0309196000
_diffrn_orient_matrix_UB_12      -0.0579239000
_diffrn_orient_matrix_UB_13      -0.0134680000
_diffrn_orient_matrix_UB_21      -0.0559304000
_diffrn_orient_matrix_UB_22      -0.0146399000
_diffrn_orient_matrix_UB_23      0.0302903000
_diffrn_orient_matrix_UB_31      -0.0996319000
_diffrn_orient_matrix_UB_32      0.0261177000
_diffrn_orient_matrix_UB_33      -0.0128042000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10667
_reflns_number_total             11598
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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         0.914
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+1.8403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0618
_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:
 C36(H36), C6(H6), C11(H11), C72(H72), C42(H42), C54(H54), C53(H53), C38(H38),
 C51(H51), C18(H18), C40(H40), C21(H21), C41(H41), C5(H5), C12(H12), C39(H39),
 C60(H60), C27(H27), C15(H15), C32(H32), C64(H64), C10(H10), C16(H16), C24(H24),
  C65(H65), C23(H23), C30(H30), C44(H44), C8(H8), C20(H20), C66(H66), C9(H9),
 C62(H62), C48(H48), C35(H35), C14(H14), C3(H3), C68(H68), C71(H71), C63(H63),
 C26(H26), C52(H52), C2(H2), C59(H59), C69(H69), C56(H56), C28(H28), C4(H4),
 C33(H33), C47(H47), C29(H29), C50(H50), C17(H17), C70(H70), C22(H22), C45(H45),
  C58(H58), C57(H57), C34(H34), C46(H46)
;
_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
Sb1 Sb 0.89233(2) 0.49338(2) 0.60739(2) 0.01268(5) Uani 1 1 d . . . . .
Sb4 Sb 0.87554(2) 0.73774(2) 0.71977(2) 0.01396(5) Uani 1 1 d . . . . .
Sb3 Sb 0.38450(2) 0.74796(2) 0.52552(2) 0.01471(5) Uani 1 1 d . . . . .
Sb2 Sb 0.38074(2) 0.49216(2) 0.64642(2) 0.01404(5) Uani 1 1 d . . . . .
Cl8 Cl 0.79306(4) 0.74022(2) 0.66803(2) 0.01704(11) Uani 1 1 d . . . . .
Cl1 Cl 0.97605(4) 0.46174(2) 0.55910(2) 0.01814(11) Uani 1 1 d . . . . .
Cl3 Cl 0.46977(4) 0.47395(2) 0.69631(2) 0.01963(12) Uani 1 1 d . . . . .
Cl6 Cl 0.29285(4) 0.76162(3) 0.57536(2) 0.01984(12) Uani 1 1 d . . . . .
Cl2 Cl 0.80302(4) 0.51956(2) 0.65590(2) 0.01782(11) Uani 1 1 d . . . . .
Cl4 Cl 0.29045(5) 0.50655(3) 0.59737(2) 0.02493(13) Uani 1 1 d . . . . .
Cl5 Cl 0.47621(5) 0.72879(3) 0.47693(2) 0.02700(14) Uani 1 1 d . . . . .
Cl7 Cl 0.95946(5) 0.74018(3) 0.77054(2) 0.02680(14) Uani 1 1 d . . . . .
C49 C 0.52414(18) 0.74261(10) 0.54993(5) 0.0154(5) Uani 1 1 d . . . . .
C1 C 0.96759(18) 0.57330(10) 0.60529(5) 0.0154(5) Uani 1 1 d . . . . .
C37 C 0.29763(18) 0.67428(10) 0.51820(5) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.5503(2) 0.57970(11) 0.65297(6) 0.0207(5) Uani 1 1 d . . . . .
H36 H 0.5862 0.5488 0.6620 0.025 Uiso 1 1 calc R . . . .
C67 C 1.02097(17) 0.73422(10) 0.69850(6) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.95245(19) 0.42023(10) 0.62947(5) 0.0155(5) Uani 1 1 d . . . . .
C31 C 0.44966(19) 0.57295(10) 0.64287(6) 0.0183(5) Uani 1 1 d . . . . .
C13 C 0.74789(18) 0.48879(10) 0.58518(5) 0.0167(5) Uani 1 1 d . . . . .
C61 C 0.79793(19) 0.81370(10) 0.72906(5) 0.0166(5) Uani 1 1 d . . . . .
C25 C 0.23751(18) 0.48708(11) 0.66915(5) 0.0176(5) Uani 1 1 d . . . . .
C43 C 0.33163(19) 0.82717(10) 0.50950(6) 0.0184(5) Uani 1 1 d . . . . .
C6 C 1.05718(19) 0.57928(11) 0.58798(6) 0.0196(5) Uani 1 1 d . . . . .
H6 H 1.0851 0.5478 0.5773 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9310(2) 0.34329(11) 0.66519(6) 0.0233(5) Uani 1 1 d . . . . .
H11 H 0.8902 0.3234 0.6798 0.028 Uiso 1 1 calc R . . . .
C19 C 0.45457(18) 0.41986(10) 0.62773(5) 0.0157(5) Uani 1 1 d . . . . .
C55 C 0.8004(2) 0.66107(10) 0.73086(6) 0.0193(5) Uani 1 1 d . . . . .
C72 C 1.0844(2) 0.68817(11) 0.70533(6) 0.0224(5) Uani 1 1 d . . . . .
H72 H 1.0618 0.6596 0.7192 0.027 Uiso 1 1 calc R . . . .
C42 C 0.2134(2) 0.67769(11) 0.49860(6) 0.0208(5) Uani 1 1 d . . . . .
H42 H 0.1965 0.7124 0.4887 0.025 Uiso 1 1 calc R . . . .
C54 C 0.58810(19) 0.69598(11) 0.54514(6) 0.0208(5) Uani 1 1 d . . . . .
H54 H 0.5693 0.6672 0.5309 0.025 Uiso 1 1 calc R . . . .
C53 C 0.6797(2) 0.69236(12) 0.56150(6) 0.0236(5) Uani 1 1 d . . . . .
H53 H 0.7231 0.6604 0.5589 0.028 Uiso 1 1 calc R . . . .
C38 C 0.3243(2) 0.62369(11) 0.53236(6) 0.0220(5) Uani 1 1 d . . . . .
H38 H 0.3822 0.6219 0.5457 0.026 Uiso 1 1 calc R . . . .
C51 C 0.6446(2) 0.78189(12) 0.58586(6) 0.0234(5) Uani 1 1 d . . . . .
H51 H 0.6650 0.8113 0.5995 0.028 Uiso 1 1 calc R . . . .
C18 C 0.6794(2) 0.53345(11) 0.58852(6) 0.0212(5) Uani 1 1 d . . . . .
H18 H 0.6972 0.5654 0.6007 0.025 Uiso 1 1 calc R . . . .
C40 C 0.1795(2) 0.57896(11) 0.50771(6) 0.0236(5) Uani 1 1 d . . . . .
H40 H 0.1382 0.5463 0.5043 0.028 Uiso 1 1 calc R . . . .
C21 C 0.60502(19) 0.36193(11) 0.62213(6) 0.0207(5) Uani 1 1 d . . . . .
H21 H 0.6746 0.3539 0.6271 0.025 Uiso 1 1 calc R . . . .
C41 C 0.1541(2) 0.62939(11) 0.49363(6) 0.0234(5) Uani 1 1 d . . . . .
H41 H 0.0958 0.6312 0.4805 0.028 Uiso 1 1 calc R . . . .
C5 C 1.1055(2) 0.63179(12) 0.58654(7) 0.0255(6) Uani 1 1 d . . . . .
H5 H 1.1669 0.6359 0.5749 0.031 Uiso 1 1 calc R . . . .
C12 C 0.89291(19) 0.39164(11) 0.65121(6) 0.0190(5) Uani 1 1 d . . . . .
H12 H 0.8265 0.4053 0.6564 0.023 Uiso 1 1 calc R . . . .
C39 C 0.2652(2) 0.57560(11) 0.52683(6) 0.0251(6) Uani 1 1 d . . . . .
H39 H 0.2834 0.5406 0.5361 0.030 Uiso 1 1 calc R . . . .
C60 C 0.7014(2) 0.65157(11) 0.72057(6) 0.0224(5) Uani 1 1 d . . . . .
H60 H 0.6666 0.6794 0.7087 0.027 Uiso 1 1 calc R . . . .
C27 C 0.1192(2) 0.43822(14) 0.70221(6) 0.0318(7) Uani 1 1 d . . . . .
H27 H 0.1022 0.4066 0.7148 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6263(2) 0.43930(13) 0.55325(6) 0.0270(6) Uani 1 1 d . . . . .
H15 H 0.6078 0.4071 0.5414 0.032 Uiso 1 1 calc R . . . .
C32 C 0.3973(2) 0.61798(12) 0.62975(6) 0.0242(6) Uani 1 1 d . . . . .
H32 H 0.3292 0.6131 0.6223 0.029 Uiso 1 1 calc R . . . .
C64 C 0.6856(2) 0.91124(11) 0.73887(6) 0.0252(6) Uani 1 1 d . . . . .
H64 H 0.6469 0.9448 0.7423 0.030 Uiso 1 1 calc R . . . .
C10 C 1.0290(2) 0.32384(11) 0.65783(6) 0.0246(6) Uani 1 1 d . . . . .
H10 H 1.0553 0.2908 0.6675 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5584(2) 0.48361(14) 0.55645(6) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.4932 0.4819 0.5467 0.037 Uiso 1 1 calc R . . . .
C24 C 0.40132(19) 0.38512(11) 0.60717(6) 0.0195(5) Uani 1 1 d . . . . .
H24 H 0.3320 0.3932 0.6019 0.023 Uiso 1 1 calc R . . . .
C65 C 0.7708(2) 0.91263(11) 0.71966(6) 0.0256(6) Uani 1 1 d . . . . .
H65 H 0.7903 0.9471 0.7100 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4509(2) 0.33856(11) 0.59452(6) 0.0234(5) Uani 1 1 d . . . . .
H23 H 0.4148 0.3143 0.5808 0.028 Uiso 1 1 calc R . . . .
C30 C 0.16636(19) 0.53050(12) 0.66461(6) 0.0232(5) Uani 1 1 d . . . . .
H30 H 0.1820 0.5614 0.6514 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2380(2) 0.84873(11) 0.51992(6) 0.0239(5) Uani 1 1 d . . . . .
H44 H 0.1973 0.8277 0.5341 0.029 Uiso 1 1 calc R . . . .
C8 C 1.05057(19) 0.40096(10) 0.62198(5) 0.0177(5) Uani 1 1 d . . . . .
H8 H 1.0912 0.4205 0.6072 0.021 Uiso 1 1 calc R . . . .
C20 C 0.55656(19) 0.40864(10) 0.63533(5) 0.0176(5) Uani 1 1 d . . . . .
H20 H 0.5925 0.4325 0.6493 0.021 Uiso 1 1 calc R . . . .
C66 C 0.8274(2) 0.86379(11) 0.71455(6) 0.0225(5) Uani 1 1 d . . . . .
H66 H 0.8856 0.8645 0.7013 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0880(2) 0.35277(11) 0.63640(6) 0.0228(5) Uani 1 1 d . . . . .
H9 H 1.1550 0.3394 0.6315 0.027 Uiso 1 1 calc R . . . .
C62 C 0.7132(2) 0.81213(11) 0.74838(6) 0.0237(5) Uani 1 1 d . . . . .
H62 H 0.6940 0.7779 0.7583 0.028 Uiso 1 1 calc R . . . .
C48 C 0.3916(2) 0.85808(12) 0.48882(6) 0.0253(6) Uani 1 1 d . . . . .
H48 H 0.4545 0.8430 0.4813 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5980(2) 0.63186(12) 0.64978(7) 0.0262(6) Uani 1 1 d . . . . .
H35 H 0.6674 0.6363 0.6560 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7222(2) 0.44185(11) 0.56742(6) 0.0207(5) Uani 1 1 d . . . . .
H14 H 0.7698 0.4117 0.5650 0.025 Uiso 1 1 calc R . . . .
C3 C 0.9754(2) 0.67186(11) 0.61891(7) 0.0271(6) Uani 1 1 d . . . . .
H3 H 0.9472 0.7036 0.6293 0.033 Uiso 1 1 calc R . . . .
C68 C 1.0535(2) 0.77607(12) 0.67821(6) 0.0241(5) Uani 1 1 d . . . . .
H68 H 1.0093 0.8066 0.6730 0.029 Uiso 1 1 calc R . . . .
C71 C 1.1808(2) 0.68465(12) 0.69168(6) 0.0253(6) Uani 1 1 d . . . . .
H71 H 1.2235 0.6529 0.6957 0.030 Uiso 1 1 calc R . . . .
C63 C 0.6568(2) 0.86133(12) 0.75295(7) 0.0275(6) Uani 1 1 d . . . . .
H63 H 0.5978 0.8606 0.7659 0.033 Uiso 1 1 calc R . . . .
C26 C 0.2153(2) 0.44128(12) 0.68796(6) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.2649 0.4123 0.6911 0.029 Uiso 1 1 calc R . . . .
C52 C 0.7080(2) 0.73506(12) 0.58156(6) 0.0258(6) Uani 1 1 d . . . . .
H52 H 0.7711 0.7324 0.5925 0.031 Uiso 1 1 calc R . . . .
C2 C 0.9264(2) 0.61966(11) 0.62090(6) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.8655 0.6156 0.6328 0.026 Uiso 1 1 calc R . . . .
C59 C 0.6533(2) 0.60071(12) 0.72792(7) 0.0293(6) Uani 1 1 d . . . . .
H59 H 0.5853 0.5937 0.7210 0.035 Uiso 1 1 calc R . . . .
C69 C 1.1515(2) 0.77270(13) 0.66562(7) 0.0301(6) Uani 1 1 d . . . . .
H69 H 1.1754 0.8019 0.6523 0.036 Uiso 1 1 calc R . . . .
C56 C 0.8521(2) 0.62037(12) 0.74865(6) 0.0291(6) Uani 1 1 d . . . . .
H56 H 0.9199 0.6273 0.7559 0.035 Uiso 1 1 calc R . . . .
C28 C 0.0491(2) 0.48135(15) 0.69793(7) 0.0351(7) Uani 1 1 d . . . . .
H28 H -0.0161 0.4792 0.7077 0.042 Uiso 1 1 calc R . . . .
C4 C 1.0648(2) 0.67801(11) 0.60191(7) 0.0269(6) Uani 1 1 d . . . . .
H4 H 1.0980 0.7138 0.6008 0.032 Uiso 1 1 calc R . . . .
C33 C 0.4457(2) 0.67055(12) 0.62753(7) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.4096 0.7018 0.6190 0.037 Uiso 1 1 calc R . . . .
C47 C 0.3581(2) 0.91129(13) 0.47925(7) 0.0331(7) Uani 1 1 d . . . . .
H47 H 0.3996 0.9331 0.4657 0.040 Uiso 1 1 calc R . . . .
C29 C 0.0721(2) 0.52771(14) 0.67971(6) 0.0303(6) Uani 1 1 d . . . . .
H29 H 0.0237 0.5575 0.6775 0.036 Uiso 1 1 calc R . . . .
C50 C 0.55147(19) 0.78552(11) 0.57019(6) 0.0196(5) Uani 1 1 d . . . . .
H50 H 0.5072 0.8170 0.5733 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5849(2) 0.53084(13) 0.57393(6) 0.0282(6) Uani 1 1 d . . . . .
H17 H 0.5380 0.5614 0.5758 0.034 Uiso 1 1 calc R . . . .
C70 C 1.2146(2) 0.72708(13) 0.67228(7) 0.0274(6) Uani 1 1 d . . . . .
H70 H 1.2814 0.7250 0.6635 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5522(2) 0.32710(11) 0.60173(6) 0.0228(5) Uani 1 1 d . . . . .
H22 H 0.5858 0.2954 0.5927 0.027 Uiso 1 1 calc R . . . .
C45 C 0.2049(2) 0.90110(12) 0.50946(7) 0.0305(6) Uani 1 1 d . . . . .
H45 H 0.1406 0.9156 0.5161 0.037 Uiso 1 1 calc R . . . .
C58 C 0.7038(3) 0.56023(12) 0.74528(7) 0.0366(8) Uani 1 1 d . . . . .
H58 H 0.6704 0.5256 0.7502 0.044 Uiso 1 1 calc R . . . .
C57 C 0.8027(3) 0.56998(12) 0.75549(7) 0.0371(7) Uani 1 1 d . . . . .
H57 H 0.8372 0.5419 0.7673 0.044 Uiso 1 1 calc R . . . .
C34 C 0.5452(2) 0.67731(11) 0.63759(7) 0.0277(6) Uani 1 1 d . . . . .
H34 H 0.5776 0.7133 0.6362 0.033 Uiso 1 1 calc R . . . .
C46 C 0.2652(3) 0.93253(12) 0.48925(7) 0.0330(7) Uani 1 1 d . . . . .
H46 H 0.2424 0.9686 0.4823 0.040 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
Sb1 Cl1 2.4756(5) . ?
Sb1 Cl2 2.4815(5) . ?
Sb1 C1 2.129(2) . ?
Sb1 C7 2.125(2) . ?
Sb1 C13 2.115(2) . ?
Sb4 Cl8 2.4873(5) . ?
Sb4 Cl7 2.4580(6) . ?
Sb4 C67 2.107(2) . ?
Sb4 C61 2.098(2) . ?
Sb4 C55 2.114(2) . ?
Sb3 Cl6 2.4890(6) . ?
Sb3 Cl5 2.4636(6) . ?
Sb3 C49 2.107(2) . ?
Sb3 C37 2.100(2) . ?
Sb3 C43 2.111(2) . ?
Sb2 Cl3 2.4909(5) . ?
Sb2 Cl4 2.4537(6) . ?
Sb2 C31 2.115(2) . ?
Sb2 C25 2.112(2) . ?
Sb2 C19 2.121(2) . ?
C49 C54 1.396(4) . ?
C49 C50 1.388(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.395(3) . ?
C37 C42 1.389(3) . ?
C37 C38 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C31 1.390(4) . ?
C36 C35 1.386(4) . ?
C67 C72 1.397(4) . ?
C67 C68 1.389(4) . ?
C7 C12 1.394(4) . ?
C7 C8 1.394(3) . ?
C31 C32 1.385(4) . ?
C13 C18 1.389(4) . ?
C13 C14 1.391(4) . ?
C61 C66 1.394(4) . ?
C61 C62 1.385(4) . ?
C25 C30 1.396(4) . ?
C25 C26 1.386(4) . ?
C43 C44 1.396(4) . ?
C43 C48 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C11 C10 1.393(4) . ?
C19 C24 1.396(4) . ?
C19 C20 1.393(3) . ?
C55 C60 1.382(4) . ?
C55 C56 1.404(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.395(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.390(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(4) . ?
C51 C50 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C40 C39 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(4) . ?
C21 C22 1.390(4) . ?
C41 H41 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.385(4) . ?
C12 H12 0.9500 . ?
C39 H39 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.392(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(4) . ?
C27 C28 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C15 C14 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(4) . ?
C64 C63 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C20 H20 0.9500 . ?
C66 H66 0.9500 . ?
C9 H9 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.389(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.380(4) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.391(4) . ?
C3 C4 1.385(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.381(4) . ?
C63 H63 0.9500 . ?
C26 H26 0.9500 . ?
C52 H52 0.9500 . ?
C2 H2 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.383(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.378(5) . ?
C29 H29 0.9500 . ?
C50 H50 0.9500 . ?
C17 H17 0.9500 . ?
C70 H70 0.9500 . ?
C22 H22 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.391(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.381(5) . ?
C57 H57 0.9500 . ?
C34 H34 0.9500 . ?
C46 H46 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
Cl1 Sb1 Cl2 176.57(2) . . ?
C1 Sb1 Cl1 91.67(7) . . ?
C1 Sb1 Cl2 91.76(7) . . ?
C7 Sb1 Cl1 88.47(6) . . ?
C7 Sb1 Cl2 89.61(7) . . ?
C7 Sb1 C1 124.84(9) . . ?
C13 Sb1 Cl1 89.46(7) . . ?
C13 Sb1 Cl2 89.00(7) . . ?
C13 Sb1 C1 115.78(9) . . ?
C13 Sb1 C7 119.38(9) . . ?
Cl7 Sb4 Cl8 177.18(2) . . ?
C67 Sb4 Cl8 89.65(7) . . ?
C67 Sb4 Cl7 89.64(7) . . ?
C67 Sb4 C55 118.76(10) . . ?
C61 Sb4 Cl8 86.86(6) . . ?
C61 Sb4 Cl7 91.25(7) . . ?
C61 Sb4 C67 123.37(10) . . ?
C61 Sb4 C55 117.82(10) . . ?
C55 Sb4 Cl8 91.48(7) . . ?
C55 Sb4 Cl7 91.25(7) . . ?
Cl5 Sb3 Cl6 176.79(2) . . ?
C49 Sb3 Cl6 89.14(7) . . ?
C49 Sb3 Cl5 90.04(7) . . ?
C49 Sb3 C43 119.97(9) . . ?
C37 Sb3 Cl6 88.90(6) . . ?
C37 Sb3 Cl5 88.79(7) . . ?
C37 Sb3 C49 119.38(9) . . ?
C37 Sb3 C43 120.63(9) . . ?
C43 Sb3 Cl6 90.84(7) . . ?
C43 Sb3 Cl5 92.26(7) . . ?
Cl4 Sb2 Cl3 177.89(2) . . ?
C31 Sb2 Cl3 91.26(7) . . ?
C31 Sb2 Cl4 90.85(7) . . ?
C31 Sb2 C19 120.47(9) . . ?
C25 Sb2 Cl3 89.75(7) . . ?
C25 Sb2 Cl4 89.41(7) . . ?
C25 Sb2 C31 117.36(9) . . ?
C25 Sb2 C19 122.17(9) . . ?
C19 Sb2 Cl3 88.97(7) . . ?
C19 Sb2 Cl4 89.84(7) . . ?
C54 C49 Sb3 119.13(18) . . ?
C50 C49 Sb3 119.68(18) . . ?
C50 C49 C54 121.2(2) . . ?
C6 C1 Sb1 119.85(18) . . ?
C6 C1 C2 120.2(2) . . ?
C2 C1 Sb1 119.93(18) . . ?
C42 C37 Sb3 117.99(18) . . ?
C38 C37 Sb3 120.82(18) . . ?
C38 C37 C42 121.2(2) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C31 119.5(2) . . ?
C72 C67 Sb4 117.92(19) . . ?
C68 C67 Sb4 121.50(18) . . ?
C68 C67 C72 120.6(2) . . ?
C12 C7 Sb1 119.59(18) . . ?
C8 C7 Sb1 119.85(18) . . ?
C8 C7 C12 120.6(2) . . ?
C36 C31 Sb2 118.70(18) . . ?
C32 C31 Sb2 121.0(2) . . ?
C32 C31 C36 120.3(2) . . ?
C18 C13 Sb1 118.93(18) . . ?
C18 C13 C14 120.6(2) . . ?
C14 C13 Sb1 120.46(19) . . ?
C66 C61 Sb4 120.46(19) . . ?
C62 C61 Sb4 118.44(18) . . ?
C62 C61 C66 121.0(2) . . ?
C30 C25 Sb2 118.56(19) . . ?
C26 C25 Sb2 120.2(2) . . ?
C26 C25 C30 121.3(2) . . ?
C44 C43 Sb3 120.09(19) . . ?
C48 C43 Sb3 119.6(2) . . ?
C48 C43 C44 120.3(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C24 C19 Sb2 119.52(18) . . ?
C20 C19 Sb2 119.64(18) . . ?
C20 C19 C24 120.8(2) . . ?
C60 C55 Sb4 119.80(19) . . ?
C60 C55 C56 120.8(2) . . ?
C56 C55 Sb4 119.4(2) . . ?
C67 C72 H72 120.4 . . ?
C71 C72 C67 119.3(2) . . ?
C71 C72 H72 120.4 . . ?
C37 C42 H42 120.5 . . ?
C37 C42 C41 118.9(2) . . ?
C41 C42 H42 120.5 . . ?
C49 C54 H54 120.5 . . ?
C53 C54 C49 118.9(2) . . ?
C53 C54 H54 120.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53 119.8 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(2) . . ?
C39 C38 H38 120.4 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C38 C39 C40 119.9(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C55 C60 H60 120.5 . . ?
C55 C60 C59 119.1(3) . . ?
C59 C60 H60 120.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 H65 120.0 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C25 C30 H30 120.5 . . ?
C29 C30 C25 118.9(3) . . ?
C29 C30 H30 120.5 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C61 C66 H66 120.4 . . ?
C65 C66 C61 119.2(2) . . ?
C65 C66 H66 120.4 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(2) . . ?
C63 C62 H62 120.5 . . ?
C43 C48 H48 120.4 . . ?
C47 C48 C43 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.2(2) . . ?
C69 C68 H68 120.4 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 C72 120.3(2) . . ?
C70 C71 H71 119.9 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H59 119.7 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.8 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(3) . . ?
C57 C56 H56 120.5 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C49 C50 C51 119.1(2) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C71 C70 C69 120.2(2) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 H58 119.9 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?

_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 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.516
_exptl_crystal_recrystallization_method 'Solvent evaporation'
