# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2156251'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 As Cl4 O2'
_chemical_formula_sum            'C24 H15 As Cl4 O2'
_chemical_formula_weight         552.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOClAs
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4381(7)
_cell_length_b                   10.9659(8)
_cell_length_c                   11.5914(6)
_cell_angle_alpha                79.380(5)
_cell_angle_beta                 83.286(5)
_cell_angle_gamma                70.007(6)
_cell_volume                     1106.18(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.6290
_cell_measurement_theta_min      2.9960
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.1060
1 -1 0 0.1456
-1 -2 0 0.2090
1 2 0 0.2152
1 -1 2 0.2983
0 0 1 0.4075
0 0 -1 0.4043

_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.25
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0042 1.0013 0.0055 -0.0008 0.1206 -0.0215
1.0042 -1.0013 -0.0055 0.0008 -0.1206 0.0215
-0.9993 -2.0017 -0.0017 -0.1244 -0.0358 0.0421
0.9993 2.0017 0.0017 0.1244 0.0358 -0.0421
1.0043 -1.0014 1.9987 0.0117 -0.1046 0.1449
0.0000 -0.0000 1.0021 0.0054 0.0080 0.0617
-0.0000 0.0000 -1.0021 -0.0054 -0.0080 -0.0617

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6358
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  33.00   1.00    1.00    --   30.00  54.00-180.00   31
  2  ω    -63.00 -35.00   1.00    1.00    --   30.00  54.00 -90.00   28
  3  ω     38.00 119.00   1.00    1.00    --   30.00  54.00 -90.00   81
  4  ω    -69.00 113.00   1.00    1.00    --   30.00  54.00  60.00  182
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0419068000
_diffrn_orient_matrix_UB_12      0.0412064000
_diffrn_orient_matrix_UB_13      0.0054327000
_diffrn_orient_matrix_UB_21      -0.0682719000
_diffrn_orient_matrix_UB_22      0.0519755000
_diffrn_orient_matrix_UB_23      0.0080274000
_diffrn_orient_matrix_UB_31      0.0004675000
_diffrn_orient_matrix_UB_32      -0.0213123000
_diffrn_orient_matrix_UB_33      0.0616065000
_diffrn_oxdiff_digest_frames     
;
0187875f5094a2028f4140474e5ee590c20032241eb
;
_diffrn_oxdiff_digest_hkl        
;
0136c4f7516ef4f6d7c3574ce993efa58917a5
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4017
_reflns_number_total             4522
_reflns_odcompleteness_completeness 99.87
_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 1.171.41.104a (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 (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         1.903
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.9943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0889
_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:
 C7(H7), C3(H3), C12(H12), C21(H21), C24(H24), C8(H8), C6(H6), C20(H20),
 C19(H19), C5(H5), C4(H4), C22(H22), C9(H9), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.32814(3) 0.62926(3) 0.75049(2) 0.01648(9) Uani 1 1 d . . . . .
Cl2 Cl -0.06981(8) 0.95596(7) 0.27975(6) 0.02530(16) Uani 1 1 d . . . . .
Cl1 Cl 0.27162(8) 0.80543(7) 0.34177(6) 0.02556(17) Uani 1 1 d . . . . .
Cl4 Cl -0.24069(8) 0.84448(8) 0.74126(6) 0.02658(17) Uani 1 1 d . . . . .
Cl3 Cl -0.32503(8) 0.97113(8) 0.47877(7) 0.03034(18) Uani 1 1 d . . . . .
O2 O 0.0948(2) 0.7042(2) 0.75799(16) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.3029(2) 0.6904(2) 0.59433(16) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.5473(3) 0.5676(3) 0.7116(2) 0.0200(6) Uani 1 1 d . . . . .
C13 C 0.1585(3) 0.7563(3) 0.5617(2) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.3192(3) 0.7399(3) 0.8662(2) 0.0188(6) Uani 1 1 d . . . . .
C18 C 0.0458(3) 0.7629(3) 0.6530(2) 0.0188(6) Uani 1 1 d . . . . .
C16 C -0.1387(3) 0.8888(3) 0.5112(3) 0.0212(6) Uani 1 1 d . . . . .
C17 C -0.1038(3) 0.8314(3) 0.6277(2) 0.0195(6) Uani 1 1 d . . . . .
C7 C 0.6141(3) 0.6175(3) 0.6078(3) 0.0249(6) Uani 1 1 d . . . . .
H7 H 0.554072 0.678553 0.551178 0.030 Uiso 1 1 calc R . . . .
C15 C -0.0260(3) 0.8805(3) 0.4221(2) 0.0195(6) Uani 1 1 d . . . . .
C14 C 0.1261(3) 0.8138(3) 0.4485(2) 0.0194(6) Uani 1 1 d . . . . .
C3 C 0.6396(3) 0.4775(3) 0.7960(3) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.596164 0.443633 0.865084 0.030 Uiso 1 1 calc R . . . .
C2 C 0.2944(3) 0.4647(3) 0.8088(2) 0.0206(6) Uani 1 1 d . . . . .
C12 C 0.2113(4) 0.4480(3) 0.9150(3) 0.0275(7) Uani 1 1 d . . . . .
H12 H 0.179457 0.513520 0.962227 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1902(3) 0.7871(3) 0.9389(2) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.103420 0.767695 0.931532 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4466(4) 0.7717(3) 0.8770(3) 0.0285(7) Uani 1 1 d . . . . .
H24 H 0.533649 0.740519 0.829644 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3430(4) 0.3682(3) 0.7379(3) 0.0284(7) Uani 1 1 d . . . . .
H8 H 0.401185 0.378960 0.668708 0.034 Uiso 1 1 calc R . . . .
C6 C 0.7708(4) 0.5754(3) 0.5897(3) 0.0301(7) Uani 1 1 d . . . . .
H6 H 0.814926 0.606904 0.519834 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1913(4) 0.8624(3) 1.0218(3) 0.0290(7) Uani 1 1 d . . . . .
H20 H 0.105878 0.891698 1.071365 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3174(4) 0.8946(3) 1.0318(3) 0.0274(7) Uani 1 1 d . . . . .
H19 H 0.317171 0.945940 1.087360 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8616(3) 0.4874(3) 0.6744(3) 0.0307(7) Uani 1 1 d . . . . .
H5 H 0.966203 0.461240 0.662228 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7957(4) 0.4381(3) 0.7778(3) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.856290 0.378573 0.834880 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4437(4) 0.8506(3) 0.9592(3) 0.0352(8) Uani 1 1 d . . . . .
H22 H 0.528300 0.873781 0.965042 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3037(4) 0.2544(3) 0.7712(3) 0.0410(9) Uani 1 1 d . . . . .
H9 H 0.332973 0.189867 0.723018 0.049 Uiso 1 1 calc R . . . .
C11 C 0.1766(4) 0.3329(3) 0.9496(3) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.124036 0.319383 1.021182 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2213(4) 0.2381(3) 0.8760(3) 0.0387(8) Uani 1 1 d . . . . .
H10 H 0.195155 0.162232 0.897663 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O2 2.068(2) . ?
As1 O1 1.8240(19) . ?
As1 C1 1.969(3) . ?
As1 C23 1.945(3) . ?
As1 C2 1.926(3) . ?
Cl2 C15 1.732(3) . ?
Cl1 C14 1.727(3) . ?
Cl4 C17 1.723(3) . ?
Cl3 C16 1.730(3) . ?
O2 C18 1.322(3) . ?
O1 C13 1.367(3) . ?
C1 C7 1.400(4) . ?
C1 C3 1.395(4) . ?
C13 C18 1.404(4) . ?
C13 C14 1.368(4) . ?
C23 C21 1.397(4) . ?
C23 C24 1.387(4) . ?
C18 C17 1.391(4) . ?
C16 C17 1.406(4) . ?
C16 C15 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.394(4) . ?
C15 C14 1.411(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(4) . ?
C2 C12 1.398(4) . ?
C2 C8 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.388(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C22 1.392(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(5) . ?
C19 H19 0.9300 . ?
C19 C22 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.390(5) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(5) . ?
C10 H10 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 O2 81.65(8) . . ?
O1 As1 C1 87.73(10) . . ?
O1 As1 C23 123.78(10) . . ?
O1 As1 C2 116.14(10) . . ?
C1 As1 O2 169.36(10) . . ?
C23 As1 O2 86.60(10) . . ?
C23 As1 C1 99.93(12) . . ?
C2 As1 O2 83.62(10) . . ?
C2 As1 C1 100.64(12) . . ?
C2 As1 C23 116.79(11) . . ?
C18 O2 As1 110.60(16) . . ?
C13 O1 As1 117.06(16) . . ?
C7 C1 As1 122.9(2) . . ?
C3 C1 As1 117.8(2) . . ?
C3 C1 C7 119.1(3) . . ?
O1 C13 C18 115.3(2) . . ?
O1 C13 C14 122.5(2) . . ?
C14 C13 C18 122.3(3) . . ?
C21 C23 As1 122.5(2) . . ?
C24 C23 As1 118.4(2) . . ?
C24 C23 C21 119.2(3) . . ?
O2 C18 C13 115.2(2) . . ?
O2 C18 C17 125.9(2) . . ?
C17 C18 C13 118.8(3) . . ?
C17 C16 Cl3 119.5(2) . . ?
C15 C16 Cl3 119.5(2) . . ?
C15 C16 C17 121.0(3) . . ?
C18 C17 Cl4 118.6(2) . . ?
C18 C17 C16 119.4(2) . . ?
C16 C17 Cl4 122.1(2) . . ?
C1 C7 H7 120.2 . . ?
C6 C7 C1 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C16 C15 Cl2 120.5(2) . . ?
C16 C15 C14 119.6(2) . . ?
C14 C15 Cl2 119.9(2) . . ?
C13 C14 Cl1 119.5(2) . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 Cl1 121.5(2) . . ?
C1 C3 H3 119.7 . . ?
C4 C3 C1 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C12 C2 As1 120.7(2) . . ?
C8 C2 As1 118.0(2) . . ?
C8 C2 C12 121.0(3) . . ?
C2 C12 H12 120.2 . . ?
C11 C12 C2 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C23 C21 H21 120.0 . . ?
C20 C21 C23 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C22 119.7(3) . . ?
C22 C24 H24 120.2 . . ?
C2 C8 H8 120.4 . . ?
C2 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 H19 120.2 . . ?
C22 C19 C20 119.7(3) . . ?
C22 C19 H19 120.2 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C24 C22 H22 119.6 . . ?
C19 C22 C24 120.8(3) . . ?
C19 C22 H22 119.6 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?

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 O2 C18 C13 2.7(3) . . . . ?
As1 O2 C18 C17 -175.4(2) . . . . ?
As1 O1 C13 C18 -3.1(3) . . . . ?
As1 O1 C13 C14 175.8(2) . . . . ?
As1 C1 C7 C6 175.8(2) . . . . ?
As1 C1 C3 C4 -174.9(2) . . . . ?
As1 C23 C21 C20 178.3(2) . . . . ?
As1 C23 C24 C22 -179.9(3) . . . . ?
As1 C2 C12 C11 174.0(2) . . . . ?
As1 C2 C8 C9 -172.1(2) . . . . ?
Cl2 C15 C14 Cl1 0.2(3) . . . . ?
Cl2 C15 C14 C13 179.2(2) . . . . ?
Cl3 C16 C17 Cl4 -2.1(3) . . . . ?
Cl3 C16 C17 C18 178.6(2) . . . . ?
Cl3 C16 C15 Cl2 2.0(3) . . . . ?
Cl3 C16 C15 C14 179.8(2) . . . . ?
O2 As1 O1 C13 3.57(18) . . . . ?
O2 C18 C17 Cl4 0.6(4) . . . . ?
O2 C18 C17 C16 180.0(2) . . . . ?
O1 C13 C18 O2 -0.1(3) . . . . ?
O1 C13 C18 C17 178.2(2) . . . . ?
O1 C13 C14 Cl1 -0.7(4) . . . . ?
O1 C13 C14 C15 -179.8(2) . . . . ?
C1 As1 O1 C13 -177.1(2) . . . . ?
C1 C7 C6 C5 -1.7(5) . . . . ?
C1 C3 C4 C5 -0.6(5) . . . . ?
C13 C18 C17 Cl4 -177.5(2) . . . . ?
C13 C18 C17 C16 1.9(4) . . . . ?
C23 As1 O1 C13 -76.6(2) . . . . ?
C23 C21 C20 C19 1.6(5) . . . . ?
C23 C24 C22 C19 1.6(5) . . . . ?
C18 C13 C14 Cl1 178.1(2) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
C16 C15 C14 Cl1 -177.7(2) . . . . ?
C16 C15 C14 C13 1.3(4) . . . . ?
C17 C16 C15 Cl2 -178.0(2) . . . . ?
C17 C16 C15 C14 -0.2(4) . . . . ?
C7 C1 C3 C4 0.2(4) . . . . ?
C7 C6 C5 C4 1.4(5) . . . . ?
C15 C16 C17 Cl4 177.9(2) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C14 C13 C18 O2 -179.0(2) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C3 C1 C7 C6 0.9(4) . . . . ?
C2 As1 O1 C13 82.2(2) . . . . ?
C2 C12 C11 C10 -2.0(5) . . . . ?
C2 C8 C9 C10 -2.0(5) . . . . ?
C12 C2 C8 C9 2.3(5) . . . . ?
C12 C11 C10 C9 2.2(5) . . . . ?
C21 C23 C24 C22 -0.5(5) . . . . ?
C21 C20 C19 C22 -0.5(5) . . . . ?
C24 C23 C21 C20 -1.2(4) . . . . ?
C8 C2 C12 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
C20 C19 C22 C24 -1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.843
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2156252'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H9 As Cl4 F18 O2'
_chemical_formula_sum            'C30 H9 As Cl4 F18 O2'
_chemical_formula_weight         960.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOClAsF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   10.6976(4)
_cell_length_b                   23.8214(11)
_cell_length_c                   13.1719(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.048(4)
_cell_angle_gamma                90
_cell_volume                     3354.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.2430
_cell_measurement_theta_min      2.9370
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -22 8 0.1151
4 -24 -12 0.1709
-8 14 -13 0.1719
-5 25 12 0.1836
10 16 -11 0.1380
-5 -7 -17 0.2104
-12 -18 -5 0.2268
-12 -18 6 0.1987
-2 -5 18 0.1617
12 19 -5 0.1107

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.2730 -22.2936 7.5347 -0.0000 -0.8768 -0.4808
4.1511 -23.7104 -12.3128 -0.0000 -0.7619 0.6476
-8.1075 13.5239 -13.4051 0.0000 0.6060 0.7954
-4.6232 24.5217 11.5596 0.0000 0.7979 -0.6028
10.0064 16.1705 -11.0088 -0.9439 -0.0000 0.3304
-5.2862 -6.6155 -16.7673 0.1393 0.0000 0.9903
-12.0170 -17.8843 -4.7719 0.8472 0.0000 0.5313
-11.7584 -18.4138 6.0453 0.9995 0.0000 -0.0328
-2.2561 -4.9889 18.2204 0.4633 -0.0000 -0.8862
11.8850 18.5571 -5.4682 -1.0000 -0.0000 -0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0488
_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       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 111.00   0.20    1.50    --   30.00  54.00-150.00  920
  2  ω      2.00  40.00   0.20    1.50    --   30.00  54.00 120.00  190
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0516049000
_diffrn_orient_matrix_UB_12      -0.0165645000
_diffrn_orient_matrix_UB_13      0.0144998000
_diffrn_orient_matrix_UB_21      -0.0373161000
_diffrn_orient_matrix_UB_22      0.0245157000
_diffrn_orient_matrix_UB_23      0.0020921000
_diffrn_orient_matrix_UB_31      -0.0182895000
_diffrn_orient_matrix_UB_32      -0.0035744000
_diffrn_orient_matrix_UB_33      -0.0518824000
_diffrn_oxdiff_digest_frames     
;
01c3bd75e86f6bb2501cc34b1aeb06c46c011108288
;
_diffrn_oxdiff_digest_hkl        
;
019e88013c28fa23b7dc82b27f9f6fc662f8dc
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5465
_reflns_number_total             6856
_reflns_odcompleteness_completeness 99.83
_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 1.171.41.104a (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 (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         1.499
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.035
_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)+(0.0761P)²+4.8250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1442
_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:
 C22(H22), C14(H14), C18(H18), C2(H2), C4(H4), C6(H6), C10(H10), C20(H20),
 C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.56969(4) 0.37867(2) 0.20569(3) 0.01913(13) Uani 1 1 d . . . . .
Cl4 Cl 0.17188(9) 0.42178(4) 0.03895(8) 0.0265(2) Uani 1 1 d . . . . .
Cl1 Cl 0.60875(9) 0.58364(4) 0.16445(8) 0.0281(2) Uani 1 1 d . . . . .
Cl2 Cl 0.35735(10) 0.63361(4) 0.06964(9) 0.0335(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13688(9) 0.55203(4) 0.00885(8) 0.0308(2) Uani 1 1 d . . . . .
O2 O 0.4222(2) 0.39244(11) 0.1305(2) 0.0244(6) Uani 1 1 d . . . . .
F3 F 1.1548(2) 0.44570(12) 0.2991(2) 0.0412(7) Uani 1 1 d . . . . .
O1 O 0.5998(2) 0.45683(11) 0.1809(2) 0.0231(6) Uani 1 1 d . . . . .
F16 F 0.3863(3) 0.14967(11) -0.0304(2) 0.0446(7) Uani 1 1 d . . . . .
F17 F 0.2398(3) 0.20753(14) -0.0025(2) 0.0514(8) Uani 1 1 d . . . . .
F1 F 0.9985(3) 0.47289(13) 0.3838(2) 0.0514(8) Uani 1 1 d . . . . .
F2 F 1.0221(3) 0.50275(12) 0.2318(3) 0.0525(8) Uani 1 1 d . . . . .
F12 F 0.6013(3) 0.48547(12) 0.6429(2) 0.0505(8) Uani 1 1 d . . . . .
F6 F 0.9528(3) 0.21808(12) 0.2111(2) 0.0544(8) Uani 1 1 d . . . . .
F18 F 0.3928(3) 0.23266(13) -0.0913(2) 0.0543(8) Uani 1 1 d . . . . .
F13 F 0.5768(4) 0.11198(11) 0.2983(2) 0.0646(11) Uani 1 1 d . . . . .
F5 F 0.9746(4) 0.24769(13) 0.0615(2) 0.0601(9) Uani 1 1 d . . . . .
F14 F 0.6846(3) 0.17699(13) 0.3669(3) 0.0692(11) Uani 1 1 d . . . . .
F10 F 0.6858(4) 0.40561(15) 0.6672(3) 0.0681(10) Uani 1 1 d . . . . .
F15 F 0.4984(4) 0.16575(15) 0.4077(3) 0.0720(11) Uani 1 1 d . . . . .
F11 F 0.7590(3) 0.46075(19) 0.5572(3) 0.0783(13) Uani 1 1 d . . . . .
F8 F 0.2464(3) 0.3265(2) 0.5857(3) 0.0953(16) Uani 1 1 d . . . . .
C26 C 0.4972(4) 0.48324(16) 0.1426(3) 0.0203(8) Uani 1 1 d . . . . .
C25 C 0.3993(4) 0.44764(16) 0.1150(3) 0.0206(8) Uani 1 1 d . . . . .
C17 C 0.5254(4) 0.29907(16) 0.1826(3) 0.0214(8) Uani 1 1 d . . . . .
C30 C 0.2890(4) 0.46848(16) 0.0725(3) 0.0222(8) Uani 1 1 d . . . . .
C9 C 0.5219(4) 0.38711(16) 0.3453(3) 0.0224(8) Uani 1 1 d . . . . .
C22 C 0.4623(3) 0.28019(16) 0.0947(3) 0.0217(8) Uani 1 1 d . . . . .
H22 H 0.439439 0.305922 0.042185 0.026 Uiso 1 1 calc R . . . .
F4 F 1.1202(3) 0.26141(16) 0.1743(4) 0.0913(15) Uani 1 1 d . . . . .
C29 C 0.2756(3) 0.52600(17) 0.0587(3) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.7528(4) 0.37155(16) 0.2064(3) 0.0209(8) Uani 1 1 d . . . . .
C21 C 0.4327(4) 0.22345(17) 0.0842(3) 0.0230(8) Uani 1 1 d . . . . .
C28 C 0.3742(4) 0.56192(16) 0.0867(3) 0.0228(8) Uani 1 1 d . . . . .
C14 C 0.6031(4) 0.41175(16) 0.4167(3) 0.0241(8) Uani 1 1 d . . . . .
H14 H 0.682729 0.424849 0.397553 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5595(4) 0.26098(16) 0.2585(3) 0.0233(8) Uani 1 1 d . . . . .
H18 H 0.602793 0.273599 0.318429 0.028 Uiso 1 1 calc R . . . .
C3 C 0.9560(4) 0.40920(16) 0.2510(3) 0.0227(8) Uani 1 1 d . . . . .
C27 C 0.4860(4) 0.54039(16) 0.1286(3) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.8283(4) 0.41637(16) 0.2413(3) 0.0221(8) Uani 1 1 d . . . . .
H2 H 0.791561 0.451307 0.258195 0.027 Uiso 1 1 calc R . . . .
C4 C 1.0114(4) 0.35931(18) 0.2244(3) 0.0265(9) Uani 1 1 d . . . . .
H4 H 1.099482 0.354847 0.232031 0.032 Uiso 1 1 calc R . . . .
F7 F 0.1781(4) 0.3311(3) 0.4330(3) 0.114(2) Uani 1 1 d . . . . .
C19 C 0.5302(4) 0.20451(16) 0.2469(3) 0.0248(8) Uani 1 1 d . . . . .
C6 C 0.8090(4) 0.32158(16) 0.1780(3) 0.0238(8) Uani 1 1 d . . . . .
H6 H 0.759049 0.291326 0.152796 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4047(4) 0.36890(18) 0.3727(3) 0.0271(9) Uani 1 1 d . . . . .
H10 H 0.349037 0.352174 0.323693 0.032 Uiso 1 1 calc R . . . .
C24 C 0.3643(4) 0.20325(17) -0.0096(3) 0.0284(9) Uani 1 1 d . . . . .
C20 C 0.4658(4) 0.18503(16) 0.1606(3) 0.0235(8) Uani 1 1 d . . . . .
H20 H 0.444597 0.146456 0.153755 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5666(4) 0.41708(17) 0.5165(3) 0.0262(9) Uani 1 1 d . . . . .
C5 C 0.9382(4) 0.31595(17) 0.1866(3) 0.0273(9) Uani 1 1 d . . . . .
F9 F 0.1695(4) 0.3999(2) 0.5265(4) 0.1028(16) Uani 1 1 d . . . . .
C7 C 1.0330(4) 0.45782(19) 0.2907(3) 0.0313(9) Uani 1 1 d . . . . .
C23 C 0.5712(5) 0.16408(18) 0.3287(3) 0.0334(10) Uani 1 1 d . . . . .
C12 C 0.4495(4) 0.39920(19) 0.5447(3) 0.0309(9) Uani 1 1 d . . . . .
H12 H 0.424639 0.403306 0.612845 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3696(4) 0.37533(19) 0.4723(3) 0.0313(10) Uani 1 1 d . . . . .
C8 C 0.9972(4) 0.2610(2) 0.1590(4) 0.0379(11) Uani 1 1 d . . . . .
C16 C 0.6542(5) 0.4422(2) 0.5952(3) 0.0379(11) Uani 1 1 d . . . . .
C15 C 0.2429(5) 0.3553(3) 0.5034(4) 0.0463(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O2 1.862(3) . ?
As1 O1 1.920(3) . ?
As1 C17 1.975(4) . ?
As1 C9 1.936(4) . ?
As1 C1 1.966(4) . ?
Cl4 C30 1.721(4) . ?
Cl1 C27 1.722(4) . ?
Cl2 C28 1.731(4) . ?
Cl3 C29 1.717(4) . ?
O2 C25 1.352(5) . ?
F3 C7 1.335(5) . ?
O1 C26 1.347(5) . ?
F16 C24 1.328(5) . ?
F17 C24 1.343(5) . ?
F1 C7 1.342(5) . ?
F2 C7 1.325(5) . ?
F12 C16 1.343(5) . ?
F6 C8 1.328(6) . ?
F18 C24 1.328(5) . ?
F13 C23 1.306(5) . ?
F5 C8 1.336(6) . ?
F14 C23 1.332(6) . ?
F10 C16 1.322(6) . ?
F15 C23 1.322(6) . ?
F11 C16 1.320(6) . ?
F8 C15 1.282(6) . ?
C26 C25 1.386(5) . ?
C26 C27 1.378(5) . ?
C25 C30 1.380(5) . ?
C17 C22 1.393(5) . ?
C17 C18 1.389(5) . ?
C30 C29 1.389(5) . ?
C9 C14 1.387(6) . ?
C9 C10 1.387(6) . ?
C22 C21 1.394(6) . ?
F4 C8 1.323(6) . ?
C29 C28 1.398(6) . ?
C1 C2 1.406(5) . ?
C1 C6 1.391(5) . ?
C21 C24 1.493(6) . ?
C21 C20 1.397(6) . ?
C28 C27 1.397(5) . ?
C14 C13 1.391(6) . ?
C18 C19 1.388(6) . ?
C3 C2 1.379(5) . ?
C3 C4 1.379(6) . ?
C3 C7 1.504(6) . ?
C4 C5 1.378(6) . ?
F7 C15 1.276(6) . ?
C19 C20 1.388(6) . ?
C19 C23 1.499(6) . ?
C6 C5 1.390(6) . ?
C10 C11 1.385(6) . ?
C13 C12 1.386(6) . ?
C13 C16 1.497(6) . ?
C5 C8 1.504(6) . ?
F9 C15 1.363(7) . ?
C12 C11 1.381(6) . ?
C11 C15 1.508(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 As1 O1 83.26(11) . . ?
O2 As1 C17 83.87(14) . . ?
O2 As1 C9 103.87(15) . . ?
O2 As1 C1 147.45(14) . . ?
O1 As1 C17 161.01(14) . . ?
O1 As1 C9 96.47(14) . . ?
O1 As1 C1 84.90(14) . . ?
C9 As1 C17 100.14(16) . . ?
C9 As1 C1 107.53(16) . . ?
C1 As1 C17 98.71(16) . . ?
C25 O2 As1 113.4(2) . . ?
C26 O1 As1 112.2(2) . . ?
O1 C26 C25 114.2(3) . . ?
O1 C26 C27 125.2(3) . . ?
C27 C26 C25 120.6(4) . . ?
O2 C25 C26 115.1(3) . . ?
O2 C25 C30 124.0(3) . . ?
C30 C25 C26 120.9(4) . . ?
C22 C17 As1 123.0(3) . . ?
C18 C17 As1 117.4(3) . . ?
C18 C17 C22 119.6(3) . . ?
C25 C30 Cl4 118.4(3) . . ?
C25 C30 C29 119.4(4) . . ?
C29 C30 Cl4 122.2(3) . . ?
C14 C9 As1 120.5(3) . . ?
C14 C9 C10 120.4(4) . . ?
C10 C9 As1 119.1(3) . . ?
C17 C22 C21 119.8(4) . . ?
C30 C29 Cl3 119.4(3) . . ?
C30 C29 C28 119.7(4) . . ?
C28 C29 Cl3 120.9(3) . . ?
C2 C1 As1 119.8(3) . . ?
C6 C1 As1 120.8(3) . . ?
C6 C1 C2 119.3(4) . . ?
C22 C21 C24 119.9(4) . . ?
C22 C21 C20 120.8(4) . . ?
C20 C21 C24 119.3(4) . . ?
C29 C28 Cl2 119.7(3) . . ?
C27 C28 Cl2 119.8(3) . . ?
C27 C28 C29 120.5(4) . . ?
C9 C14 C13 119.3(4) . . ?
C19 C18 C17 120.1(4) . . ?
C2 C3 C7 117.7(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 C7 121.2(4) . . ?
C26 C27 Cl1 119.5(3) . . ?
C26 C27 C28 119.0(4) . . ?
C28 C27 Cl1 121.5(3) . . ?
C3 C2 C1 119.5(4) . . ?
C5 C4 C3 119.6(4) . . ?
C18 C19 C23 119.0(4) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 C23 119.9(4) . . ?
C5 C6 C1 119.9(4) . . ?
C11 C10 C9 119.3(4) . . ?
F16 C24 F17 105.7(3) . . ?
F16 C24 F18 107.0(3) . . ?
F16 C24 C21 113.3(4) . . ?
F17 C24 C21 112.1(3) . . ?
F18 C24 F17 105.9(4) . . ?
F18 C24 C21 112.3(3) . . ?
C19 C20 C21 118.5(4) . . ?
C14 C13 C16 120.1(4) . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 C16 119.1(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 C8 120.1(4) . . ?
C6 C5 C8 119.3(4) . . ?
F3 C7 F1 106.3(4) . . ?
F3 C7 C3 112.5(4) . . ?
F1 C7 C3 111.1(3) . . ?
F2 C7 F3 106.8(4) . . ?
F2 C7 F1 107.3(4) . . ?
F2 C7 C3 112.5(4) . . ?
F13 C23 F14 106.5(4) . . ?
F13 C23 F15 107.7(4) . . ?
F13 C23 C19 113.9(4) . . ?
F14 C23 C19 111.2(4) . . ?
F15 C23 F14 104.5(4) . . ?
F15 C23 C19 112.4(4) . . ?
C11 C12 C13 119.0(4) . . ?
C10 C11 C15 120.0(4) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 C15 118.8(4) . . ?
F6 C8 F5 105.0(4) . . ?
F6 C8 C5 112.6(4) . . ?
F5 C8 C5 112.1(4) . . ?
F4 C8 F6 107.4(4) . . ?
F4 C8 F5 107.0(4) . . ?
F4 C8 C5 112.3(4) . . ?
F12 C16 C13 111.5(4) . . ?
F10 C16 F12 105.8(4) . . ?
F10 C16 C13 111.8(4) . . ?
F11 C16 F12 107.3(4) . . ?
F11 C16 F10 107.1(5) . . ?
F11 C16 C13 113.0(4) . . ?
F8 C15 F9 103.2(5) . . ?
F8 C15 C11 113.6(4) . . ?
F7 C15 F8 111.9(5) . . ?
F7 C15 F9 102.3(5) . . ?
F7 C15 C11 114.5(4) . . ?
F9 C15 C11 110.1(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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2156255'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H15 As Cl4 O3'
_chemical_formula_sum            'C25 H15 As Cl4 O3'
_chemical_formula_weight         580.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         AsClCOH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7641(3)
_cell_length_b                   16.2724(6)
_cell_length_c                   15.7928(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.801(3)
_cell_angle_gamma                90
_cell_volume                     2244.36(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5175
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.4360
_cell_measurement_theta_min      2.8520
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 23 1 0.1911
9 0 13 0.2120
1 -23 -2 0.1960
-9 -1 -13 0.2045
0 22 -6 0.1956
-5 21 5 0.2296
6 12 -16 0.1893
8 -3 -17 0.1643
7 -16 -10 0.2039
-5 -16 15 0.2599
-8 0 18 0.1931
7 15 11 0.2609
-6 -16 -10 0.2511

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.37
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.3045 22.7953 1.1965 -0.0000 -0.1533 0.9882
9.3371 0.4291 13.1207 -0.0000 -0.9829 -0.1843
0.8688 -22.8239 -1.8098 0.0000 0.1993 -0.9799
-9.3083 -1.0093 -13.1574 0.0000 0.9872 0.1592
-0.0354 21.9470 -6.4555 0.3162 0.0000 0.9487
-5.0860 20.5008 4.7913 -0.3120 -0.0000 0.9501
5.9712 12.0991 -16.3889 0.8944 0.0000 0.4472
8.4489 -3.0317 -17.1923 0.9713 0.0000 -0.2379
7.1274 -16.0224 -10.4960 0.6227 0.0000 -0.7824
-4.6744 -15.5783 14.6469 -0.7894 0.0000 -0.6139
-8.2671 -0.0789 17.7286 -0.9949 0.0000 0.1012
6.5325 14.9200 11.1175 -0.0000 -0.8736 0.4867
-5.9485 -16.3052 -10.4841 0.0000 0.8300 -0.5577

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0296
_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       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  50.00   1.00    1.61    --   30.00  54.00-180.00   80
  2  ω    -63.00 119.00   1.00    1.61    --   30.00  54.00  90.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474974000
_diffrn_orient_matrix_UB_12      0.0045000000
_diffrn_orient_matrix_UB_13      -0.0339477000
_diffrn_orient_matrix_UB_21      -0.0633163000
_diffrn_orient_matrix_UB_22      -0.0087984000
_diffrn_orient_matrix_UB_23      -0.0295645000
_diffrn_orient_matrix_UB_31      -0.0181074000
_diffrn_orient_matrix_UB_32      0.0424474000
_diffrn_orient_matrix_UB_33      -0.0025481000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3968
_reflns_number_total             4569
_reflns_odcompleteness_completeness 99.83
_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 1.171.41.104a (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-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.046
_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)+(0.0244P)²+1.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C13(H13), C10(H10), C21(H21), C19(H19), C16(H16), C23(H23),
 C24(H24), C12(H12), C11(H11), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.27883(2) 0.62131(2) 0.29933(2) 0.01297(7) Uani 1 1 d . . . . .
Cl1 Cl 0.75796(5) 0.76384(3) 0.37870(3) 0.02297(12) Uani 1 1 d . . . . .
Cl3 Cl 0.39662(6) 0.89223(3) 0.60796(3) 0.02496(12) Uani 1 1 d . . . . .
Cl2 Cl 0.70311(6) 0.89453(3) 0.52020(3) 0.02466(12) Uani 1 1 d . . . . .
Cl4 Cl 0.14742(6) 0.75724(3) 0.55562(3) 0.02610(13) Uani 1 1 d . . . . .
O2 O 0.23599(15) 0.65301(9) 0.41045(8) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.48281(15) 0.65418(8) 0.33984(8) 0.0166(3) Uani 1 1 d . . . . .
O3 O 0.09651(18) 0.91919(9) 0.08480(10) 0.0270(4) Uani 1 1 d . . . . .
C7 C 0.1007(2) 0.55028(12) 0.29753(12) 0.0152(4) Uani 1 1 d . . . . .
C14 C 0.2615(2) 0.48305(12) 0.19979(12) 0.0155(4) Uani 1 1 d . . . . .
C8 C 0.3680(2) 0.54373(12) 0.22480(12) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.2237(2) 0.71713(12) 0.23413(12) 0.0147(4) Uani 1 1 d . . . . .
C20 C 0.3266(2) 0.74966(13) 0.18106(13) 0.0205(4) Uani 1 1 d . . . . .
H20 H 0.425158 0.725605 0.179922 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5656(2) 0.82195(12) 0.49218(12) 0.0164(4) Uani 1 1 d . . . . .
C15 C 0.1148(2) 0.48597(12) 0.24076(12) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.4762(2) 0.70949(12) 0.40247(12) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.3393(2) 0.70845(12) 0.44211(12) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.5895(2) 0.76504(12) 0.42807(12) 0.0153(4) Uani 1 1 d . . . . .
C4 C 0.4293(2) 0.82067(12) 0.53163(12) 0.0170(4) Uani 1 1 d . . . . .
C22 C 0.1451(2) 0.85258(12) 0.13196(12) 0.0187(4) Uani 1 1 d . . . . .
C13 C 0.2957(2) 0.42656(13) 0.13811(13) 0.0205(4) Uani 1 1 d . . . . .
H13 H 0.224165 0.384926 0.120230 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5080(2) 0.54858(13) 0.19021(13) 0.0194(4) Uani 1 1 d . . . . .
H10 H 0.580084 0.589926 0.208263 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2878(2) 0.81665(13) 0.12971(13) 0.0206(4) Uani 1 1 d . . . . .
H21 H 0.358902 0.837884 0.093070 0.025 Uiso 1 1 calc R U . . .
C19 C -0.0309(2) 0.56036(13) 0.33986(13) 0.0198(4) Uani 1 1 d . . . . .
H19 H -0.038909 0.604208 0.378963 0.024 Uiso 1 1 calc R U . . .
C16 C -0.0049(2) 0.43073(13) 0.22579(13) 0.0211(4) Uani 1 1 d . . . . .
H16 H 0.003537 0.386240 0.187513 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3168(2) 0.76227(12) 0.50727(12) 0.0161(4) Uani 1 1 d . . . . .
C23 C 0.0415(2) 0.82064(13) 0.18528(14) 0.0240(5) Uani 1 1 d . . . . .
H23 H -0.056473 0.845334 0.186851 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0795(2) 0.75348(13) 0.23586(13) 0.0207(4) Uani 1 1 d . . . . .
H24 H 0.007705 0.731898 0.271888 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1921(3) 0.94742(14) 0.02166(13) 0.0250(5) Uani 1 1 d . . . . .
H25A H 0.207802 0.902790 -0.018368 0.037 Uiso 1 1 calc R U . . .
H25B H 0.291256 0.964850 0.049145 0.037 Uiso 1 1 calc R U . . .
H25C H 0.142837 0.993966 -0.009052 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4352(2) 0.43146(13) 0.10289(13) 0.0243(5) Uani 1 1 d . . . . .
H12 H 0.458652 0.393008 0.060599 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5409(2) 0.49171(14) 0.12857(13) 0.0237(5) Uani 1 1 d . . . . .
H11 H 0.636094 0.494167 0.103996 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1370(2) 0.44094(14) 0.26711(14) 0.0262(5) Uani 1 1 d . . . . .
H17 H -0.219502 0.403468 0.256396 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1506(2) 0.50496(14) 0.32380(14) 0.0258(5) Uani 1 1 d . . . . .
H18 H -0.241856 0.511014 0.351729 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
As1 O2 1.8966(13) . ?
As1 O1 1.9235(13) . ?
As1 C7 1.9405(19) . ?
As1 C8 1.9351(18) . ?
As1 C9 1.908(2) . ?
Cl1 C2 1.7266(18) . ?
Cl3 C4 1.7172(19) . ?
Cl2 C3 1.719(2) . ?
Cl4 C5 1.7269(19) . ?
O2 C6 1.345(2) . ?
O1 C1 1.342(2) . ?
O3 C22 1.363(2) . ?
O3 C25 1.431(2) . ?
C7 C15 1.390(3) . ?
C7 C19 1.391(3) . ?
C14 C8 1.393(3) . ?
C14 C15 1.488(3) . ?
C14 C13 1.390(3) . ?
C8 C10 1.387(3) . ?
C9 C20 1.386(3) . ?
C9 C24 1.398(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C3 C2 1.401(3) . ?
C3 C4 1.393(3) . ?
C15 C16 1.387(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.378(3) . ?
C6 C5 1.378(3) . ?
C4 C5 1.400(3) . ?
C22 C21 1.384(3) . ?
C22 C23 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
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
O2 As1 O1 82.36(5) . . ?
O2 As1 C7 87.38(7) . . ?
O2 As1 C8 149.50(7) . . ?
O2 As1 C9 102.49(7) . . ?
O1 As1 C7 153.45(7) . . ?
O1 As1 C8 88.40(7) . . ?
C8 As1 C7 88.16(8) . . ?
C9 As1 O1 97.95(7) . . ?
C9 As1 C7 108.18(8) . . ?
C9 As1 C8 107.56(8) . . ?
C6 O2 As1 110.32(11) . . ?
C1 O1 As1 109.59(11) . . ?
C22 O3 C25 117.49(16) . . ?
C15 C7 As1 110.07(13) . . ?
C15 C7 C19 121.38(18) . . ?
C19 C7 As1 128.41(15) . . ?
C8 C14 C15 115.92(17) . . ?
C13 C14 C8 119.24(18) . . ?
C13 C14 C15 124.81(18) . . ?
C14 C8 As1 109.85(13) . . ?
C10 C8 As1 128.20(15) . . ?
C10 C8 C14 121.52(18) . . ?
C20 C9 As1 119.37(15) . . ?
C20 C9 C24 119.02(18) . . ?
C24 C9 As1 121.56(14) . . ?
C9 C20 H20 119.5 . . ?
C21 C20 C9 121.00(18) . . ?
C21 C20 H20 119.5 . . ?
C2 C3 Cl2 119.78(15) . . ?
C4 C3 Cl2 120.28(15) . . ?
C4 C3 C2 119.93(18) . . ?
C7 C15 C14 115.54(17) . . ?
C16 C15 C7 119.41(18) . . ?
C16 C15 C14 125.05(18) . . ?
O1 C1 C6 114.41(17) . . ?
O1 C1 C2 125.56(17) . . ?
C2 C1 C6 120.02(17) . . ?
O2 C6 C1 114.69(16) . . ?
O2 C6 C5 124.75(17) . . ?
C5 C6 C1 120.55(18) . . ?
C3 C2 Cl1 121.26(15) . . ?
C1 C2 Cl1 118.85(15) . . ?
C1 C2 C3 119.89(17) . . ?
C3 C4 Cl3 120.22(15) . . ?
C3 C4 C5 119.86(17) . . ?
C5 C4 Cl3 119.89(15) . . ?
O3 C22 C21 124.31(18) . . ?
O3 C22 C23 115.98(18) . . ?
C21 C22 C23 119.71(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.3 . . ?
C8 C10 H10 120.7 . . ?
C8 C10 C11 118.67(19) . . ?
C11 C10 H10 120.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.72(18) . . ?
C22 C21 H21 120.1 . . ?
C7 C19 H19 120.7 . . ?
C18 C19 C7 118.65(19) . . ?
C18 C19 H19 120.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.47(19) . . ?
C17 C16 H16 120.3 . . ?
C6 C5 Cl4 118.83(15) . . ?
C6 C5 C4 119.67(17) . . ?
C4 C5 Cl4 121.49(15) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.61(19) . . ?
C24 C23 H23 119.7 . . ?
C9 C24 H24 120.0 . . ?
C23 C24 C9 119.95(18) . . ?
C23 C24 H24 120.0 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.87(19) . . ?
C11 C12 H12 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.22(19) . . ?
C12 C11 H11 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.07(19) . . ?
C17 C18 H18 120.0 . . ?

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 O2 C6 C1 -20.2(2) . . . . ?
As1 O2 C6 C5 158.68(16) . . . . ?
As1 O1 C1 C6 21.0(2) . . . . ?
As1 O1 C1 C2 -158.22(16) . . . . ?
As1 C7 C15 C14 3.6(2) . . . . ?
As1 C7 C15 C16 -175.99(15) . . . . ?
As1 C7 C19 C18 174.71(16) . . . . ?
As1 C8 C10 C11 -171.06(16) . . . . ?
As1 C9 C20 C21 176.81(16) . . . . ?
As1 C9 C24 C23 -177.33(16) . . . . ?
Cl3 C4 C5 Cl4 -2.9(2) . . . . ?
Cl3 C4 C5 C6 175.73(15) . . . . ?
Cl2 C3 C2 Cl1 2.3(2) . . . . ?
Cl2 C3 C2 C1 -176.69(15) . . . . ?
Cl2 C3 C4 Cl3 0.6(2) . . . . ?
Cl2 C3 C4 C5 178.82(15) . . . . ?
O2 C6 C5 Cl4 2.4(3) . . . . ?
O2 C6 C5 C4 -176.24(18) . . . . ?
O1 As1 O2 C6 25.01(12) . . . . ?
O1 C1 C6 O2 -0.8(2) . . . . ?
O1 C1 C6 C5 -179.73(17) . . . . ?
O1 C1 C2 Cl1 -1.6(3) . . . . ?
O1 C1 C2 C3 177.37(18) . . . . ?
O3 C22 C21 C20 179.2(2) . . . . ?
O3 C22 C23 C24 -179.8(2) . . . . ?
C7 As1 O2 C6 -179.53(14) . . . . ?
C7 C15 C16 C17 0.5(3) . . . . ?
C7 C19 C18 C17 0.5(3) . . . . ?
C14 C8 C10 C11 0.7(3) . . . . ?
C14 C15 C16 C17 -178.97(19) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C8 As1 O2 C6 98.57(17) . . . . ?
C8 C14 C15 C7 1.5(3) . . . . ?
C8 C14 C15 C16 -178.97(19) . . . . ?
C8 C14 C13 C12 0.2(3) . . . . ?
C8 C10 C11 C12 -0.2(3) . . . . ?
C9 As1 O2 C6 -71.49(14) . . . . ?
C9 C20 C21 C22 0.8(3) . . . . ?
C20 C9 C24 C23 0.0(3) . . . . ?
C3 C4 C5 Cl4 178.89(15) . . . . ?
C3 C4 C5 C6 -2.5(3) . . . . ?
C15 C7 C19 C18 -0.6(3) . . . . ?
C15 C14 C8 As1 -5.8(2) . . . . ?
C15 C14 C8 C10 -178.84(17) . . . . ?
C15 C14 C13 C12 178.23(19) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C1 C6 C5 Cl4 -178.72(15) . . . . ?
C1 C6 C5 C4 2.6(3) . . . . ?
C6 C1 C2 Cl1 179.21(15) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
C2 C3 C4 Cl3 -177.97(15) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C1 C6 O2 178.49(17) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C4 C3 C2 Cl1 -179.13(15) . . . . ?
C4 C3 C2 C1 1.9(3) . . . . ?
C22 C23 C24 C9 0.3(3) . . . . ?
C13 C14 C8 As1 172.42(15) . . . . ?
C13 C14 C8 C10 -0.7(3) . . . . ?
C13 C14 C15 C7 -176.56(19) . . . . ?
C13 C14 C15 C16 3.0(3) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C19 C7 C15 C14 179.68(18) . . . . ?
C19 C7 C15 C16 0.1(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C23 C22 C21 C20 -0.5(3) . . . . ?
C24 C9 C20 C21 -0.6(3) . . . . ?
C25 O3 C22 C21 7.9(3) . . . . ?
C25 O3 C22 C23 -172.41(19) . . . . ?

_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 1.067
_oxdiff_exptl_absorpt_empirical_full_min 0.935
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2156256'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Cl4 O2 P'
_chemical_formula_sum            'C24 H15 Cl4 O2 P'
_chemical_formula_weight         508.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOClP
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7973(11)
_cell_length_b                   9.0423(9)
_cell_length_c                   16.3023(19)
_cell_angle_alpha                74.533(9)
_cell_angle_beta                 86.779(10)
_cell_angle_gamma                62.570(11)
_cell_volume                     1106.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.4070
_cell_measurement_theta_min      2.9410
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 2 19 0.5386
1 1 2 0.4952
5 -2 -20 0.3848
-8 -8 -18 0.6619
-6 -13 -8 0.8604
0 -10 5 0.8107
8 7 18 0.4505
6 0 17 0.4740
-3 -12 -2 0.7848
-6 1 -17 0.7523
0 10 -5 0.7196
-4 -7 -22 0.3507
12 7 6 0.5080
-2 4 22 0.5289
-12 -6 -1 0.9148

_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.1751 1.8934 18.6975 -0.0000 -0.9431 0.3325
1.0000 1.0000 2.0000 -0.0070 0.0048 0.1178
5.3042 -2.4945 -19.6147 0.0000 0.9138 -0.4061
-8.0886 -8.3896 -17.5351 0.0541 0.0000 -0.9985
-5.5130 -12.7038 -7.9407 0.7493 0.0000 -0.6622
-0.2081 -10.0080 5.1709 1.0000 0.0000 0.0000
8.0530 7.1158 18.1681 0.0723 0.0000 0.9974
6.0904 -0.3466 17.0293 0.6388 -0.0000 0.7693
-3.1803 -12.2028 -1.7822 0.9293 -0.0000 -0.3692
-5.9551 0.6650 -16.8382 -0.6579 0.0000 -0.7531
0.2081 10.0080 -5.1709 -1.0000 0.0000 0.0000
-4.0197 -7.0140 -21.5919 0.0000 0.3714 -0.9285
12.1601 6.6656 5.7364 0.0000 0.6153 0.7883
-2.4271 4.2371 21.6499 -0.0000 -0.7880 0.6156
-12.3941 -5.5186 -0.6256 -0.0000 -0.7795 -0.6264

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0435
_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       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13563
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 110.00   0.50    0.50    --   30.00  54.00-120.00  356
  2  ω    -57.00 115.00   0.50    0.50    --   30.00  54.00 -30.00  344
  3  ω    -55.00 113.00   0.50    0.50    --   30.00  54.00 150.00  336
  4  ω    -71.00 110.00   0.50    0.50    --   30.00  54.00  60.00  362
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387206000
_diffrn_orient_matrix_UB_12      -0.0894388000
_diffrn_orient_matrix_UB_13      0.0218450000
_diffrn_orient_matrix_UB_21      0.0707258000
_diffrn_orient_matrix_UB_22      -0.0146947000
_diffrn_orient_matrix_UB_23      -0.0255938000
_diffrn_orient_matrix_UB_31      0.0424348000
_diffrn_orient_matrix_UB_32      0.0147740000
_diffrn_orient_matrix_UB_33      0.0303020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3490
_reflns_number_total             4521
_reflns_odcompleteness_completeness 99.87
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.066
_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)+(0.0521P)²+0.7230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1346
_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:
 C12(H12), C8(H8), C9(H9), C20(H20), C10(H10), C11(H11), C24(H24), C14(H14),
 C18(H18), C15(H15), C21(H21), C17(H17), C16(H16), C23(H23), C22(H22)
;
_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 0.30944(9) 0.43841(9) 0.75812(4) 0.03492(18) Uani 1 1 d . . . . .
Cl1 Cl 0.42609(11) 0.31937(12) 0.49557(5) 0.0611(3) Uani 1 1 d . . . . .
Cl2 Cl 0.13799(13) 0.59886(14) 0.34931(5) 0.0692(3) Uani 1 1 d . . . . .
Cl4 Cl -0.19418(12) 0.94925(11) 0.58089(6) 0.0694(3) Uani 1 1 d . . . . .
Cl3 Cl -0.16791(13) 0.91788(13) 0.39207(6) 0.0759(3) Uani 1 1 d . . . . .
O2 O 0.3543(2) 0.4040(2) 0.66384(11) 0.0418(5) Uani 1 1 d . . . . .
O1 O 0.1154(3) 0.6485(2) 0.69906(12) 0.0460(5) Uani 1 1 d . . . . .
C7 C 0.5072(3) 0.2343(3) 0.80657(15) 0.0337(5) Uani 1 1 d . . . . .
C19 C 0.1553(4) 0.3806(4) 0.81699(17) 0.0400(6) Uani 1 1 d . . . . .
C13 C 0.3724(4) 0.5780(3) 0.79281(17) 0.0382(6) Uani 1 1 d . . . . .
C1 C 0.1037(4) 0.6549(4) 0.61691(16) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.2374(4) 0.5175(4) 0.59578(16) 0.0379(6) Uani 1 1 d . . . . .
C12 C 0.6401(4) 0.1424(4) 0.76141(17) 0.0433(7) Uani 1 1 d . . . . .
H12 H 0.630144 0.180674 0.702117 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2527(4) 0.4961(4) 0.51509(16) 0.0398(6) Uani 1 1 d . . . . .
C8 C 0.5293(4) 0.1710(4) 0.89596(16) 0.0405(6) Uani 1 1 d . . . . .
H8 H 0.443533 0.229101 0.928479 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6757(4) 0.0245(4) 0.93665(17) 0.0443(7) Uani 1 1 d . . . . .
H9 H 0.686628 -0.015044 0.995910 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1668(4) 0.2217(4) 0.81993(19) 0.0500(7) Uani 1 1 d . . . . .
H20 H 0.255520 0.146173 0.794842 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0246(4) 0.7790(4) 0.55430(18) 0.0432(6) Uani 1 1 d . . . . .
C10 C 0.8049(4) -0.0630(4) 0.89042(19) 0.0468(7) Uani 1 1 d . . . . .
H10 H 0.903677 -0.160892 0.918138 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1246(4) 0.6205(4) 0.45144(16) 0.0442(7) Uani 1 1 d . . . . .
C11 C 0.7871(4) -0.0047(4) 0.80215(19) 0.0488(7) Uani 1 1 d . . . . .
H11 H 0.873626 -0.064026 0.770268 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0244(4) 0.4912(5) 0.8554(2) 0.0581(8) Uani 1 1 d . . . . .
H24 H 0.014132 0.599283 0.853199 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0116(4) 0.7609(4) 0.47110(18) 0.0491(7) Uani 1 1 d . . . . .
C14 C 0.3474(5) 0.6044(4) 0.8734(2) 0.0578(8) Uani 1 1 d . . . . .
H14 H 0.292470 0.552507 0.911869 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4548(4) 0.6553(4) 0.7372(2) 0.0568(8) Uani 1 1 d . . . . .
H18 H 0.473783 0.637563 0.683079 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4044(6) 0.7085(5) 0.8967(3) 0.0727(11) Uani 1 1 d . . . . .
H15 H 0.387299 0.726253 0.950861 0.087 Uiso 1 1 calc R U . . .
C21 C 0.0473(5) 0.1748(6) 0.8599(2) 0.0682(11) Uani 1 1 d . . . . .
H21 H 0.053891 0.068795 0.860548 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5096(5) 0.7598(5) 0.7617(3) 0.0716(11) Uani 1 1 d . . . . .
H17 H 0.563631 0.813190 0.723536 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4851(5) 0.7847(5) 0.8408(3) 0.0721(11) Uani 1 1 d . . . . .
H16 H 0.523521 0.853874 0.856804 0.087 Uiso 1 1 calc R U . . .
C23 C -0.0916(5) 0.4388(6) 0.8974(3) 0.0778(12) Uani 1 1 d . . . . .
H23 H -0.177552 0.511061 0.925039 0.093 Uiso 1 1 calc R U . . .
C22 C -0.0813(5) 0.2836(7) 0.8987(3) 0.0805(13) Uani 1 1 d . . . . .
H22 H -0.161426 0.251341 0.925991 0.097 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 1.6396(18) . ?
P1 O1 1.916(2) . ?
P1 C7 1.864(3) . ?
P1 C19 1.809(3) . ?
P1 C13 1.811(3) . ?
Cl1 C3 1.718(3) . ?
Cl2 C4 1.719(3) . ?
Cl4 C6 1.718(3) . ?
Cl3 C5 1.729(3) . ?
O2 C2 1.375(3) . ?
O1 C1 1.333(3) . ?
C7 C12 1.391(4) . ?
C7 C8 1.405(3) . ?
C19 C20 1.381(4) . ?
C19 C24 1.383(4) . ?
C13 C14 1.385(4) . ?
C13 C18 1.375(4) . ?
C1 C2 1.371(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.371(4) . ?
C12 C11 1.387(4) . ?
C3 C4 1.398(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.371(4) . ?
C20 C21 1.378(5) . ?
C6 C5 1.401(4) . ?
C10 C11 1.385(4) . ?
C4 C5 1.386(4) . ?
C24 C23 1.388(5) . ?
C14 C15 1.389(5) . ?
C18 C17 1.389(5) . ?
C15 C16 1.362(6) . ?
C21 C22 1.369(6) . ?
C17 C16 1.355(6) . ?
C23 C22 1.358(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 O1 85.76(9) . . ?
O2 P1 C7 89.62(10) . . ?
O2 P1 C19 119.83(12) . . ?
O2 P1 C13 120.17(12) . . ?
C7 P1 O1 175.00(10) . . ?
C19 P1 O1 86.30(11) . . ?
C19 P1 C7 97.69(12) . . ?
C19 P1 C13 118.42(13) . . ?
C13 P1 O1 85.40(11) . . ?
C13 P1 C7 95.29(12) . . ?
C2 O2 P1 117.75(17) . . ?
C1 O1 P1 110.14(17) . . ?
C12 C7 P1 125.18(19) . . ?
C12 C7 C8 116.6(2) . . ?
C8 C7 P1 118.1(2) . . ?
C20 C19 P1 117.7(2) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 P1 122.7(2) . . ?
C14 C13 P1 123.0(2) . . ?
C18 C13 P1 117.9(2) . . ?
C18 C13 C14 119.0(3) . . ?
O1 C1 C2 112.9(2) . . ?
O1 C1 C6 128.0(3) . . ?
C2 C1 C6 119.1(2) . . ?
C1 C2 O2 113.0(2) . . ?
C3 C2 O2 123.6(2) . . ?
C3 C2 C1 123.4(2) . . ?
C11 C12 C7 122.0(3) . . ?
C2 C3 Cl1 119.5(2) . . ?
C2 C3 C4 118.0(3) . . ?
C4 C3 Cl1 122.5(2) . . ?
C9 C8 C7 121.5(3) . . ?
C10 C9 C8 120.6(3) . . ?
C21 C20 C19 120.2(3) . . ?
C1 C6 Cl4 119.3(2) . . ?
C1 C6 C5 118.7(3) . . ?
C5 C6 Cl4 122.0(2) . . ?
C9 C10 C11 119.5(3) . . ?
C3 C4 Cl2 119.7(2) . . ?
C5 C4 Cl2 120.6(2) . . ?
C5 C4 C3 119.7(2) . . ?
C10 C11 C12 119.8(3) . . ?
C19 C24 C23 119.2(4) . . ?
C6 C5 Cl3 119.0(2) . . ?
C4 C5 Cl3 119.9(2) . . ?
C4 C5 C6 121.1(3) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C18 C17 120.0(3) . . ?
C16 C15 C14 120.3(4) . . ?
C22 C21 C20 120.2(4) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C16 C15 120.0(3) . . ?
C22 C23 C24 121.0(4) . . ?
C23 C22 C21 119.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.074
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2156253'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H21 As Cl4 O5)'
_chemical_formula_sum            'C54 H42 As2 Cl8 O10'
_chemical_formula_weight         1284.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOClAs
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0471(3)
_cell_length_b                   12.8490(5)
_cell_length_c                   21.2792(7)
_cell_angle_alpha                92.495(3)
_cell_angle_beta                 97.124(3)
_cell_angle_gamma                99.593(3)
_cell_volume                     2681.93(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      31.5940
_cell_measurement_theta_min      2.6780
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 12 16 0.1956
-13 1 12 0.2854
-12 -6 0 0.2303
3 -12 -22 0.1301
14 2 -7 0.2913
3 10 -25 0.1458
12 0 -19 0.2433
4 -14 19 0.1075
-5 -9 25 0.1231
-5 14 -18 0.2913
1 12 20 0.1990
-9 -9 -9 0.2070

_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.27
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9625 11.5217 15.6625 -0.0000 -0.9988 0.0499
-13.4929 0.7855 12.1174 0.0000 0.1939 -0.9810
-12.2974 -5.8563 -0.1520 0.0000 0.6928 -0.7211
3.0998 -11.5826 -22.2071 0.0000 0.8508 0.5255
13.5144 2.1484 -7.1367 -0.0000 -0.4247 0.9053
2.9027 10.2139 -24.7676 -0.8710 0.0000 0.4913
11.7558 -0.1532 -19.4476 -0.2141 -0.0000 0.9768
4.3327 -13.5704 19.1513 0.9995 0.0000 0.0303
-4.7185 -8.8063 25.0762 0.7936 0.0000 -0.6084
-5.2216 13.7271 -17.9633 -0.9949 0.0000 -0.1006
0.7969 12.0986 19.9732 -0.0000 -0.9651 -0.2617
-9.2220 -9.3959 -8.6383 0.0000 0.9125 -0.4091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16672
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  33.00   0.10    2.50    --   30.00  54.00  90.00 1060
  2  ω     81.00 107.00   0.10    2.50    --   30.00  54.00  90.00  260
  3  ω    -72.00  33.00   0.10    2.50    --   30.00  54.00 -30.00 1050
  4  ω    -74.00  33.00   0.10    2.50    --   30.00  54.00-150.00 1070
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0174617000
_diffrn_orient_matrix_UB_12      -0.0372340000
_diffrn_orient_matrix_UB_13      0.0218576000
_diffrn_orient_matrix_UB_21      -0.0361260000
_diffrn_orient_matrix_UB_22      -0.0418870000
_diffrn_orient_matrix_UB_23      -0.0215077000
_diffrn_orient_matrix_UB_31      0.0600757000
_diffrn_orient_matrix_UB_32      -0.0026564000
_diffrn_orient_matrix_UB_33      -0.0138920000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9083
_reflns_number_total             10965
_reflns_odcompleteness_completeness 99.89
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.056
_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)+(0.0843P)²+1.1228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C50(H50), C25(H25), C46(H46), C8(H8), C16(H16), C26(H26), C38(H38),
 C53(H53), C12(H12), C42(H42), C52(H52), C9(H9), C22(H22), C19(H19), C43(H43),
 C18(H18), C39(H39), C45(H45), C36(H36), C49(H49), C35(H35), C23(H23), C11(H11)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C27(H27A,H27B,
 H27C), C40(H40A,H40B,H40C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 1.15756(4) 0.93692(3) 0.30385(2) 0.02898(12) Uani 1 1 d . . . . .
As2 As 0.09187(4) 0.48441(3) 0.17583(2) 0.03012(12) Uani 1 1 d . . . . .
Cl4 Cl 0.96718(10) 0.70604(9) 0.45164(5) 0.0394(2) Uani 1 1 d . . . . .
Cl5 Cl -0.34555(9) 0.47564(8) 0.27691(5) 0.0394(2) Uani 1 1 d . . . . .
Cl3 Cl 0.64782(10) 0.64235(9) 0.42227(5) 0.0425(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49692(9) 0.70412(9) 0.29670(5) 0.0414(2) Uani 1 1 d . . . . .
Cl8 Cl -0.14042(11) 0.13475(8) 0.11462(6) 0.0445(3) Uani 1 1 d . . . . .
Cl6 Cl -0.52039(10) 0.24615(9) 0.25247(6) 0.0479(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66286(10) 0.83800(10) 0.20226(5) 0.0498(3) Uani 1 1 d . . . . .
Cl7 Cl -0.42250(13) 0.07682(9) 0.16836(7) 0.0604(4) Uani 1 1 d . . . . .
O2 O 1.0887(2) 0.8281(2) 0.35031(13) 0.0331(6) Uani 1 1 d . . . . .
O7 O -0.0051(3) 0.3540(2) 0.14936(13) 0.0348(6) Uani 1 1 d . . . . .
O1 O 0.9656(3) 0.8903(2) 0.25167(13) 0.0341(6) Uani 1 1 d . . . . .
O6 O -0.0866(3) 0.4958(2) 0.21635(14) 0.0371(6) Uani 1 1 d . . . . .
O10 O -0.0620(3) 0.8349(2) 0.01614(14) 0.0433(7) Uani 1 1 d . . . . .
O3 O 1.0211(3) 1.3469(2) 0.40764(13) 0.0411(7) Uani 1 1 d . . . . .
O9 O 0.5869(3) 0.3901(3) 0.05832(15) 0.0456(7) Uani 1 1 d . . . . .
O8 O 0.3622(3) 0.5157(3) 0.44797(14) 0.0423(7) Uani 1 1 d . . . . .
O5 O 1.3311(3) 0.9414(3) 0.04080(15) 0.0474(8) Uani 1 1 d . . . . .
O4 O 1.7119(3) 0.9496(3) 0.46134(15) 0.0511(8) Uani 1 1 d . . . . .
C14 C 1.3334(4) 0.9347(3) 0.35348(18) 0.0311(8) Uani 1 1 d . . . . .
C28 C -0.1689(4) 0.4043(3) 0.20809(18) 0.0307(8) Uani 1 1 d . . . . .
C2 C 0.9497(4) 0.7983(3) 0.34135(19) 0.0315(8) Uani 1 1 d . . . . .
C1 C 0.8846(4) 0.8332(3) 0.28551(18) 0.0327(8) Uani 1 1 d . . . . .
C15 C 1.3497(4) 0.8893(3) 0.41163(19) 0.0353(9) Uani 1 1 d . . . . .
H15 H 1.272215 0.853779 0.428219 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1102(4) 1.0674(3) 0.33269(18) 0.0315(8) Uani 1 1 d . . . . .
C21 C 1.2114(4) 0.9356(3) 0.22026(18) 0.0298(8) Uani 1 1 d . . . . .
C5 C 0.6708(4) 0.7428(3) 0.3139(2) 0.0342(8) Uani 1 1 d . . . . .
C41 C 0.2435(4) 0.4495(3) 0.13498(18) 0.0313(8) Uani 1 1 d . . . . .
C50 C -0.0526(4) 0.7571(3) 0.11748(19) 0.0354(9) Uani 1 1 d . . . . .
H50 H -0.094105 0.810581 0.135366 0.043 Uiso 1 1 calc R U . . .
C25 C 1.3157(4) 0.8546(3) 0.13975(19) 0.0355(9) Uani 1 1 d . . . . .
H25 H 1.358568 0.798637 0.126067 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3577(4) 0.5290(3) 0.1388(2) 0.0362(9) Uani 1 1 d . . . . .
H46 H 0.355395 0.595863 0.159136 0.043 Uiso 1 1 calc R U . . .
C48 C 0.0468(4) 0.6000(3) 0.12830(18) 0.0305(8) Uani 1 1 d . . . . .
C51 C -0.0284(4) 0.7594(3) 0.05498(18) 0.0328(8) Uani 1 1 d . . . . .
C6 C 0.7433(4) 0.8017(3) 0.27240(18) 0.0348(9) Uani 1 1 d . . . . .
C4 C 0.7376(4) 0.7136(3) 0.36979(19) 0.0340(8) Uani 1 1 d . . . . .
C8 C 0.9999(4) 1.1086(3) 0.30193(19) 0.0347(8) Uani 1 1 d . . . . .
H8 H 0.946096 1.071627 0.265319 0.042 Uiso 1 1 calc R U . . .
C16 C 1.4788(4) 0.8958(3) 0.44551(19) 0.0371(9) Uani 1 1 d . . . . .
H16 H 1.488989 0.863574 0.484777 0.044 Uiso 1 1 calc R U . . .
C26 C 1.2762(4) 0.8573(3) 0.19929(19) 0.0342(8) Uani 1 1 d . . . . .
H26 H 1.294225 0.803493 0.226719 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8791(4) 0.7408(3) 0.38278(19) 0.0331(8) Uani 1 1 d . . . . .
C38 C 0.3277(4) 0.4435(3) 0.3439(2) 0.0393(9) Uani 1 1 d . . . . .
H38 H 0.388286 0.396897 0.357240 0.047 Uiso 1 1 calc R U . . .
C53 C 0.0724(4) 0.6032(3) 0.06576(19) 0.0344(8) Uani 1 1 d . . . . .
H53 H 0.116773 0.551194 0.048316 0.041 Uiso 1 1 calc R U . . .
C12 C 1.1865(4) 1.1221(3) 0.38696(19) 0.0357(9) Uani 1 1 d . . . . .
H12 H 1.260994 1.094677 0.407991 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2476(4) 0.3521(3) 0.1041(2) 0.0373(9) Uani 1 1 d . . . . .
H42 H 0.170173 0.297349 0.099807 0.045 Uiso 1 1 calc R U . . .
C33 C -0.2926(4) 0.3787(3) 0.23224(18) 0.0329(8) Uani 1 1 d . . . . .
C30 C -0.2021(4) 0.2260(3) 0.15949(18) 0.0319(8) Uani 1 1 d . . . . .
C37 C 0.2996(4) 0.5169(3) 0.3869(2) 0.0365(9) Uani 1 1 d . . . . .
C52 C 0.0337(4) 0.6818(3) 0.0285(2) 0.0361(9) Uani 1 1 d . . . . .
H52 H 0.049325 0.682774 -0.014603 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1256(4) 0.3255(3) 0.17179(18) 0.0291(8) Uani 1 1 d . . . . .
C44 C 0.4780(4) 0.4157(4) 0.0844(2) 0.0371(9) Uani 1 1 d . . . . .
C34 C 0.1793(4) 0.5053(3) 0.26143(19) 0.0310(8) Uani 1 1 d . . . . .
C9 C 0.9702(4) 1.2032(3) 0.32521(18) 0.0356(9) Uani 1 1 d . . . . .
H9 H 0.897395 1.231956 0.303701 0.043 Uiso 1 1 calc R U . . .
C32 C -0.3694(4) 0.2776(3) 0.2202(2) 0.0337(8) Uani 1 1 d . . . . .
C22 C 1.1858(4) 1.0139(3) 0.1798(2) 0.0364(9) Uani 1 1 d . . . . .
H22 H 1.139413 1.067893 0.193080 0.044 Uiso 1 1 calc R U . . .
C19 C 1.4506(4) 0.9875(3) 0.33122(19) 0.0345(8) Uani 1 1 d . . . . .
H19 H 1.441859 1.019196 0.291748 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0463(4) 1.2567(3) 0.38008(18) 0.0337(8) Uani 1 1 d . . . . .
C43 C 0.3644(4) 0.3351(3) 0.0797(2) 0.0381(9) Uani 1 1 d . . . . .
H43 H 0.367319 0.268131 0.059636 0.046 Uiso 1 1 calc R U . . .
C18 C 1.5794(4) 0.9945(4) 0.3657(2) 0.0397(9) Uani 1 1 d . . . . .
H18 H 1.657716 1.030672 0.350063 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2692(4) 0.4367(3) 0.2817(2) 0.0343(8) Uani 1 1 d . . . . .
H39 H 0.289357 0.385683 0.252317 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4747(4) 0.5132(3) 0.11373(19) 0.0358(9) Uani 1 1 d . . . . .
H45 H 0.551198 0.568625 0.116688 0.043 Uiso 1 1 calc R U . . .
C24 C 1.2927(4) 0.9337(3) 0.09992(18) 0.0361(9) Uani 1 1 d . . . . .
C36 C 0.2146(4) 0.5882(4) 0.3675(2) 0.0385(9) Uani 1 1 d . . . . .
H36 H 0.199638 0.641890 0.396639 0.046 Uiso 1 1 calc R U . . .
C49 C -0.0168(4) 0.6775(3) 0.15396(19) 0.0346(8) Uani 1 1 d . . . . .
H49 H -0.035442 0.675338 0.196623 0.042 Uiso 1 1 calc R U . . .
C35 C 0.1524(4) 0.5797(3) 0.30519(19) 0.0347(9) Uani 1 1 d . . . . .
H35 H 0.090490 0.625478 0.292242 0.042 Uiso 1 1 calc R U . . .
C31 C -0.3257(4) 0.2012(3) 0.1841(2) 0.0349(8) Uani 1 1 d . . . . .
C23 C 1.2274(4) 1.0137(4) 0.1205(2) 0.0411(10) Uani 1 1 d . . . . .
H23 H 1.211282 1.068531 0.093529 0.049 Uiso 1 1 calc R U . . .
C11 C 1.1550(4) 1.2156(3) 0.4105(2) 0.0394(9) Uani 1 1 d . . . . .
H11 H 1.207712 1.252042 0.447509 0.047 Uiso 1 1 calc R U . . .
C17 C 1.5916(4) 0.9483(4) 0.4226(2) 0.0392(9) Uani 1 1 d . . . . .
C13 C 0.9134(4) 1.3943(4) 0.3773(2) 0.0427(10) Uani 1 1 d . . . . .
H13A H 0.933747 1.414400 0.335216 0.064 Uiso 1 1 calc R U . . .
H13B H 0.904616 1.457379 0.403011 0.064 Uiso 1 1 calc R U . . .
H13C H 0.827805 1.343592 0.373017 0.064 Uiso 1 1 calc R U . . .
C47 C 0.7035(4) 0.4715(4) 0.0599(2) 0.0491(11) Uani 1 1 d . . . . .
H47A H 0.680737 0.526593 0.032113 0.074 Uiso 1 1 calc R U . . .
H47B H 0.778460 0.441280 0.045248 0.074 Uiso 1 1 calc R U . . .
H47C H 0.731152 0.502341 0.103450 0.074 Uiso 1 1 calc R U . . .
C54 C -0.1229(5) 0.9150(4) 0.0433(2) 0.0504(12) Uani 1 1 d . . . . .
H54A H -0.131164 0.970033 0.013236 0.076 Uiso 1 1 calc R U . . .
H54B H -0.066097 0.946249 0.082520 0.076 Uiso 1 1 calc R U . . .
H54C H -0.213556 0.884155 0.052804 0.076 Uiso 1 1 calc R U . . .
C27 C 1.4048(5) 0.8651(5) 0.0192(2) 0.0550(13) Uani 1 1 d . . . . .
H27A H 1.431514 0.882614 -0.022351 0.083 Uiso 1 1 calc R U . . .
H27B H 1.347412 0.794943 0.015471 0.083 Uiso 1 1 calc R U . . .
H27C H 1.486557 0.864888 0.049551 0.083 Uiso 1 1 calc R U . . .
C40 C 0.3368(5) 0.5918(4) 0.4939(2) 0.0508(11) Uani 1 1 d . . . . .
H40A H 0.367286 0.663180 0.480938 0.076 Uiso 1 1 calc R U . . .
H40B H 0.386742 0.582670 0.535282 0.076 Uiso 1 1 calc R U . . .
H40C H 0.239045 0.581753 0.496933 0.076 Uiso 1 1 calc R U . . .
C20 C 1.8305(5) 1.0133(6) 0.4436(3) 0.079(2) Uani 1 1 d . . . . .
H20A H 1.857302 0.979459 0.406098 0.118 Uiso 1 1 calc R U . . .
H20B H 1.905074 1.020853 0.478726 0.118 Uiso 1 1 calc R U . . .
H20C H 1.810381 1.083352 0.433767 0.118 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 O2 1.839(3) . ?
As1 O1 2.083(3) . ?
As1 C14 1.947(4) . ?
As1 C7 1.914(4) . ?
As1 C21 1.922(4) . ?
As2 O7 1.820(3) . ?
As2 O6 2.107(3) . ?
As2 C41 1.950(4) . ?
As2 C48 1.917(4) . ?
As2 C34 1.909(4) . ?
Cl4 C3 1.731(4) . ?
Cl5 C33 1.726(4) . ?
Cl3 C4 1.721(4) . ?
Cl2 C5 1.723(4) . ?
Cl8 C30 1.721(4) . ?
Cl6 C32 1.736(4) . ?
Cl1 C6 1.728(4) . ?
Cl7 C31 1.722(4) . ?
O2 C2 1.372(4) . ?
O7 C29 1.356(4) . ?
O1 C1 1.308(5) . ?
O6 C28 1.311(5) . ?
O10 C51 1.360(5) . ?
O10 C54 1.419(5) . ?
O3 C10 1.351(5) . ?
O3 C13 1.428(5) . ?
O9 C44 1.367(5) . ?
O9 C47 1.430(6) . ?
O8 C37 1.373(5) . ?
O8 C40 1.427(6) . ?
O5 C24 1.364(5) . ?
O5 C27 1.417(5) . ?
O4 C17 1.373(5) . ?
O4 C20 1.430(6) . ?
C14 C15 1.394(5) . ?
C14 C19 1.404(5) . ?
C28 C33 1.398(5) . ?
C28 C29 1.405(5) . ?
C2 C1 1.411(5) . ?
C2 C3 1.365(6) . ?
C1 C6 1.399(5) . ?
C15 C16 1.392(5) . ?
C7 C8 1.408(5) . ?
C7 C12 1.395(5) . ?
C21 C26 1.373(5) . ?
C21 C22 1.388(5) . ?
C5 C6 1.384(6) . ?
C5 C4 1.390(6) . ?
C41 C46 1.394(5) . ?
C41 C42 1.398(6) . ?
C50 C51 1.382(6) . ?
C50 C49 1.379(6) . ?
C25 C26 1.375(6) . ?
C25 C24 1.383(6) . ?
C46 C45 1.391(5) . ?
C48 C53 1.387(5) . ?
C48 C49 1.396(5) . ?
C51 C52 1.395(5) . ?
C4 C3 1.395(5) . ?
C8 C9 1.385(6) . ?
C16 C17 1.374(6) . ?
C38 C37 1.374(6) . ?
C38 C39 1.372(6) . ?
C53 C52 1.387(6) . ?
C12 C11 1.382(6) . ?
C42 C43 1.386(5) . ?
C33 C32 1.392(6) . ?
C30 C29 1.373(6) . ?
C30 C31 1.401(5) . ?
C37 C36 1.395(6) . ?
C44 C43 1.398(6) . ?
C44 C45 1.383(6) . ?
C34 C39 1.407(5) . ?
C34 C35 1.388(5) . ?
C9 C10 1.398(6) . ?
C32 C31 1.382(6) . ?
C22 C23 1.377(6) . ?
C19 C18 1.394(5) . ?
C10 C11 1.391(5) . ?
C18 C17 1.373(6) . ?
C24 C23 1.392(6) . ?
C36 C35 1.386(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 As1 O1 80.14(11) . . ?
O2 As1 C14 86.66(14) . . ?
O2 As1 C7 110.79(14) . . ?
O2 As1 C21 130.83(15) . . ?
C14 As1 O1 162.76(14) . . ?
C7 As1 O1 91.39(14) . . ?
C7 As1 C14 103.72(16) . . ?
C7 As1 C21 114.87(16) . . ?
C21 As1 O1 81.50(13) . . ?
C21 As1 C14 99.19(16) . . ?
O7 As2 O6 81.22(11) . . ?
O7 As2 C41 89.42(14) . . ?
O7 As2 C48 116.44(14) . . ?
O7 As2 C34 117.85(15) . . ?
C41 As2 O6 170.55(14) . . ?
C48 As2 O6 84.52(13) . . ?
C48 As2 C41 100.93(16) . . ?
C34 As2 O6 84.56(13) . . ?
C34 As2 C41 98.82(16) . . ?
C34 As2 C48 121.87(16) . . ?
C2 O2 As1 116.0(2) . . ?
C29 O7 As2 117.2(2) . . ?
C1 O1 As1 110.1(2) . . ?
C28 O6 As2 109.5(2) . . ?
C51 O10 C54 116.4(3) . . ?
C10 O3 C13 118.2(3) . . ?
C44 O9 C47 117.2(4) . . ?
C37 O8 C40 117.3(3) . . ?
C24 O5 C27 117.9(3) . . ?
C17 O4 C20 116.7(4) . . ?
C15 C14 As1 124.1(3) . . ?
C15 C14 C19 117.8(4) . . ?
C19 C14 As1 118.0(3) . . ?
O6 C28 C33 126.2(3) . . ?
O6 C28 C29 115.6(3) . . ?
C33 C28 C29 118.1(4) . . ?
O2 C2 C1 114.2(3) . . ?
C3 C2 O2 123.5(3) . . ?
C3 C2 C1 122.4(3) . . ?
O1 C1 C2 115.2(3) . . ?
O1 C1 C6 127.9(4) . . ?
C6 C1 C2 116.9(4) . . ?
C16 C15 C14 120.4(4) . . ?
C8 C7 As1 122.4(3) . . ?
C12 C7 As1 118.4(3) . . ?
C12 C7 C8 119.2(4) . . ?
C26 C21 As1 120.8(3) . . ?
C26 C21 C22 118.5(4) . . ?
C22 C21 As1 120.7(3) . . ?
C6 C5 Cl2 120.5(3) . . ?
C6 C5 C4 120.3(3) . . ?
C4 C5 Cl2 119.2(3) . . ?
C46 C41 As2 116.0(3) . . ?
C46 C41 C42 118.4(3) . . ?
C42 C41 As2 125.6(3) . . ?
C49 C50 C51 120.2(4) . . ?
C26 C25 C24 119.6(4) . . ?
C45 C46 C41 121.9(4) . . ?
C53 C48 As2 118.7(3) . . ?
C53 C48 C49 119.5(4) . . ?
C49 C48 As2 121.7(3) . . ?
O10 C51 C50 123.4(4) . . ?
O10 C51 C52 116.3(3) . . ?
C50 C51 C52 120.3(4) . . ?
C1 C6 Cl1 117.6(3) . . ?
C5 C6 Cl1 121.2(3) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C4 Cl3 120.6(3) . . ?
C5 C4 C3 119.5(4) . . ?
C3 C4 Cl3 119.9(3) . . ?
C9 C8 C7 119.8(4) . . ?
C17 C16 C15 120.5(4) . . ?
C21 C26 C25 121.9(4) . . ?
C2 C3 Cl4 119.0(3) . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 Cl4 121.3(3) . . ?
C39 C38 C37 120.6(4) . . ?
C52 C53 C48 120.6(4) . . ?
C11 C12 C7 120.7(4) . . ?
C43 C42 C41 120.1(4) . . ?
C28 C33 Cl5 118.1(3) . . ?
C32 C33 Cl5 121.7(3) . . ?
C32 C33 C28 120.2(3) . . ?
C29 C30 Cl8 118.2(3) . . ?
C29 C30 C31 119.7(3) . . ?
C31 C30 Cl8 122.1(3) . . ?
O8 C37 C38 115.7(3) . . ?
O8 C37 C36 123.9(4) . . ?
C38 C37 C36 120.3(4) . . ?
C53 C52 C51 119.3(4) . . ?
O7 C29 C28 116.0(3) . . ?
O7 C29 C30 122.4(3) . . ?
C30 C29 C28 121.6(3) . . ?
O9 C44 C43 115.3(4) . . ?
O9 C44 C45 124.6(4) . . ?
C45 C44 C43 120.1(4) . . ?
C39 C34 As2 117.6(3) . . ?
C35 C34 As2 123.5(3) . . ?
C35 C34 C39 118.8(4) . . ?
C8 C9 C10 120.6(4) . . ?
C33 C32 Cl6 119.5(3) . . ?
C31 C32 Cl6 119.5(3) . . ?
C31 C32 C33 120.9(3) . . ?
C23 C22 C21 120.4(4) . . ?
C18 C19 C14 121.5(4) . . ?
O3 C10 C9 124.7(3) . . ?
O3 C10 C11 115.9(4) . . ?
C11 C10 C9 119.5(4) . . ?
C42 C43 C44 120.5(4) . . ?
C17 C18 C19 119.0(4) . . ?
C38 C39 C34 120.1(4) . . ?
C44 C45 C46 118.9(4) . . ?
O5 C24 C25 124.9(4) . . ?
O5 C24 C23 115.9(4) . . ?
C25 C24 C23 119.2(4) . . ?
C35 C36 C37 119.1(4) . . ?
C50 C49 C48 120.1(4) . . ?
C36 C35 C34 120.9(4) . . ?
C30 C31 Cl7 119.9(3) . . ?
C32 C31 Cl7 120.7(3) . . ?
C32 C31 C30 119.4(4) . . ?
C22 C23 C24 120.4(4) . . ?
C12 C11 C10 120.2(4) . . ?
O4 C17 C16 114.3(4) . . ?
C18 C17 O4 125.0(4) . . ?
C18 C17 C16 120.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.015
_oxdiff_exptl_absorpt_empirical_full_min 0.401
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2156257'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H8 As Cl4 F5 O2'
_chemical_formula_sum            'C24 H8 As Cl4 F5 O2'
_chemical_formula_weight         640.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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/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                   18.5696(11)
_cell_length_b                   16.0085(5)
_cell_length_c                   17.3520(11)
_cell_angle_alpha                90
_cell_angle_beta                 117.110(8)
_cell_angle_gamma                90
_cell_volume                     4591.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      31.1470
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.744
_diffrn_reflns_theta_min         2.521
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  51.00   0.05   15.00    --   30.00  54.00 -30.00  500
  2  ω    -53.00 -24.00   0.05   15.00    --   30.00  54.00 -60.00  580
  3  ω    -22.00 108.00   0.05   15.00    --   30.00  54.00-150.00 2600
  4  ω     81.00 107.00   0.05   15.00    --   30.00  54.00-180.00  520
  5  ω    -49.00  27.00   0.05   15.00    --   30.00  54.00 -30.00 1520
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5076
_reflns_number_total             9396
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      0.931
_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)+(0.0721P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9413(8)
 0.0587(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C27(H27), C8(H8), C11(H11), C34(H34), C35(H35), C2(H2), C3(H3),
 C5(H5), C26(H26), C9(H9), C28(H28), C10(H10), C29(H29), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.23946(4) 1.12128(4) 0.17426(5) 0.01850(18) Uani 1 1 d . . . . .
As2 As 0.24712(4) 1.62093(4) 0.27955(5) 0.01883(18) Uani 1 1 d . . . . .
Cl2 Cl 0.36425(11) 1.38662(11) -0.03121(12) 0.0266(4) Uani 1 1 d . . . . .
Cl1 Cl 0.44213(10) 1.24450(11) 0.10862(12) 0.0259(4) Uani 1 1 d . . . . .
Cl4 Cl 0.06742(10) 1.28871(11) -0.07679(12) 0.0261(4) Uani 1 1 d . . . . .
Cl5 Cl 0.44929(10) 1.74430(11) 0.54257(12) 0.0276(4) Uani 1 1 d . . . . .
Cl3 Cl 0.17566(11) 1.40896(10) -0.12401(12) 0.0254(4) Uani 1 1 d . . . . .
Cl8 Cl 0.07469(10) 1.78932(11) 0.36299(12) 0.0264(4) Uani 1 1 d . . . . .
Cl7 Cl 0.18376(11) 1.90966(11) 0.51593(12) 0.0258(4) Uani 1 1 d . . . . .
Cl6 Cl 0.37154(11) 1.88734(11) 0.60568(12) 0.0281(4) Uani 1 1 d . . . . .
F5 F 0.3836(2) 1.2278(2) 0.3075(3) 0.0263(10) Uani 1 1 d . . . . .
F6 F 0.3889(2) 1.7270(2) 0.2814(3) 0.0290(10) Uani 1 1 d . . . . .
F8 F 0.2471(3) 1.9159(3) 0.0585(3) 0.0383(11) Uani 1 1 d . . . . .
O1 O 0.3180(3) 1.1495(3) 0.1386(3) 0.0203(11) Uani 1 1 d . . . . .
F3 F 0.2473(3) 1.4152(3) 0.3995(3) 0.0357(11) Uani 1 1 d . . . . .
F4 F 0.3873(2) 1.3535(3) 0.4090(3) 0.0321(11) Uani 1 1 d . . . . .
F2 F 0.1034(2) 1.3469(3) 0.2880(3) 0.0338(11) Uani 1 1 d . . . . .
O3 O 0.3249(3) 1.6516(3) 0.3902(3) 0.0254(12) Uani 1 1 d . . . . .
F7 F 0.3884(3) 1.8555(3) 0.1824(3) 0.0389(12) Uani 1 1 d . . . . .
F1 F 0.0987(2) 1.2217(2) 0.1863(3) 0.0301(10) Uani 1 1 d . . . . .
F9 F 0.1056(3) 1.8458(3) 0.0335(3) 0.0379(12) Uani 1 1 d . . . . .
F10 F 0.1041(2) 1.7170(3) 0.1302(3) 0.0330(11) Uani 1 1 d . . . . .
O2 O 0.1671(3) 1.1686(3) 0.0655(3) 0.0248(12) Uani 1 1 d . . . . .
O4 O 0.1742(3) 1.6701(3) 0.3167(3) 0.0234(12) Uani 1 1 d . . . . .
C21 C 0.3028(4) 1.3218(4) -0.0061(4) 0.0192(15) Uani 1 1 d . . . . .
C1 C 0.3164(4) 1.0432(4) 0.2558(4) 0.0152(15) Uani 1 1 d . . . . .
C46 C 0.3111(4) 1.8229(4) 0.5218(4) 0.0160(15) Uani 1 1 d . . . . .
C43 C 0.2149(4) 1.7207(4) 0.3837(4) 0.0201(16) Uani 1 1 d . . . . .
C41 C 0.3190(4) 1.8199(4) 0.1697(5) 0.0230(17) Uani 1 1 d . . . . .
C4 C 0.4009(4) 0.9242(4) 0.3793(5) 0.0262(18) Uani 1 1 d . . . . .
H4 H 0.430456 0.883879 0.422359 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2898(4) 1.2097(4) 0.0765(4) 0.0172(15) Uani 1 1 d . . . . .
C37 C 0.2464(4) 1.7156(4) 0.2085(4) 0.0178(15) Uani 1 1 d . . . . .
C48 C 0.2974(4) 1.7117(4) 0.4245(4) 0.0176(15) Uani 1 1 d . . . . .
C20 C 0.3395(4) 1.2596(4) 0.0563(4) 0.0190(15) Uani 1 1 d . . . . .
C7 C 0.1855(4) 0.9820(4) 0.2240(4) 0.0189(16) Uani 1 1 d . . . . .
C27 C 0.4507(5) 1.4842(5) 0.2949(5) 0.0310(19) Uani 1 1 d . . . . .
H27 H 0.508129 1.483871 0.324518 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1615(4) 1.5445(4) 0.2087(5) 0.0205(16) Uani 1 1 d . . . . .
C8 C 0.1326(4) 0.9261(4) 0.2307(5) 0.0274(18) Uani 1 1 d . . . . .
H8 H 0.152938 0.882200 0.272019 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2208(4) 1.3320(4) -0.0467(4) 0.0194(16) Uani 1 1 d . . . . .
C11 C 0.0721(4) 1.0553(5) 0.1116(5) 0.0251(17) Uani 1 1 d . . . . .
H11 H 0.051619 1.100368 0.071809 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2413(4) 1.2171(4) 0.2440(5) 0.0213(16) Uani 1 1 d . . . . .
C34 C 0.0283(5) 1.4920(4) 0.1290(5) 0.0274(18) Uani 1 1 d . . . . .
H34 H -0.027790 1.493271 0.113607 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3176(4) 1.7530(4) 0.2212(5) 0.0219(16) Uani 1 1 d . . . . .
C35 C 0.0793(4) 1.5492(4) 0.1851(4) 0.0227(17) Uani 1 1 d . . . . .
H35 H 0.059078 1.591962 0.207992 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1928(4) 1.4819(4) 0.1764(5) 0.0223(16) Uani 1 1 d . . . . .
C47 C 0.3475(4) 1.7601(4) 0.4940(4) 0.0174(15) Uani 1 1 d . . . . .
C2 C 0.3996(4) 1.0455(4) 0.2955(4) 0.0221(17) Uani 1 1 d . . . . .
H2 H 0.427613 1.087035 0.280566 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3138(4) 1.2537(4) 0.3001(5) 0.0209(16) Uani 1 1 d . . . . .
C6 C 0.2733(4) 0.9813(4) 0.2742(4) 0.0182(15) Uani 1 1 d . . . . .
C44 C 0.1772(4) 1.7818(4) 0.4120(4) 0.0193(15) Uani 1 1 d . . . . .
C45 C 0.2275(4) 1.8330(4) 0.4812(4) 0.0190(15) Uani 1 1 d . . . . .
C12 C 0.1526(4) 1.0478(4) 0.1634(4) 0.0204(16) Uani 1 1 d . . . . .
C3 C 0.4417(4) 0.9861(4) 0.3577(5) 0.0245(17) Uani 1 1 d . . . . .
H3 H 0.499135 0.987275 0.386188 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3175(4) 0.9221(4) 0.3378(5) 0.0236(17) Uani 1 1 d . . . . .
H5 H 0.289682 0.880154 0.352550 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4073(4) 1.5459(4) 0.3144(5) 0.0224(16) Uani 1 1 d . . . . .
H26 H 0.435009 1.588573 0.355307 0.027 Uiso 1 1 calc R U . . .
C30 C 0.2818(4) 1.4812(4) 0.2126(5) 0.0216(16) Uani 1 1 d . . . . .
C24 C 0.2074(4) 1.2184(4) 0.0369(4) 0.0180(15) Uani 1 1 d . . . . .
C9 C 0.0484(5) 0.9328(5) 0.1770(5) 0.0309(19) Uani 1 1 d . . . . .
H9 H 0.012609 0.893728 0.182691 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4107(5) 1.4250(4) 0.2341(5) 0.0295(18) Uani 1 1 d . . . . .
H28 H 0.440408 1.384853 0.219844 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0186(5) 0.9949(4) 0.1174(5) 0.0296(19) Uani 1 1 d . . . . .
H10 H -0.037800 0.998077 0.079656 0.036 Uiso 1 1 calc R U . . .
C38 C 0.1765(4) 1.7482(4) 0.1461(5) 0.0230(17) Uani 1 1 d . . . . .
C29 C 0.3272(5) 1.4228(4) 0.1928(5) 0.0248(17) Uani 1 1 d . . . . .
H29 H 0.300166 1.381172 0.150341 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2448(5) 1.3510(4) 0.3501(5) 0.0262(17) Uani 1 1 d . . . . .
C14 C 0.1705(4) 1.2507(4) 0.2409(5) 0.0221(16) Uani 1 1 d . . . . .
C17 C 0.3163(4) 1.3207(4) 0.3543(5) 0.0238(17) Uani 1 1 d . . . . .
C25 C 0.3242(4) 1.5433(4) 0.2730(4) 0.0188(15) Uani 1 1 d . . . . .
C39 C 0.1753(4) 1.8157(4) 0.0929(5) 0.0262(18) Uani 1 1 d . . . . .
C40 C 0.2471(5) 1.8502(4) 0.1071(5) 0.0285(18) Uani 1 1 d . . . . .
C32 C 0.1402(5) 1.4254(4) 0.1182(5) 0.0260(18) Uani 1 1 d . . . . .
H32 H 0.160022 1.382604 0.094961 0.031 Uiso 1 1 calc R U . . .
C33 C 0.0589(5) 1.4311(4) 0.0940(5) 0.0297(19) Uani 1 1 d . . . . .
H33 H 0.022631 1.392959 0.052542 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1703(4) 1.2803(4) -0.0277(5) 0.0213(16) Uani 1 1 d . . . . .
C15 C 0.1725(4) 1.3170(4) 0.2941(5) 0.0258(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O1 1.881(5) . ?
As1 O2 1.905(5) . ?
As1 C1 1.940(6) . ?
As1 C13 1.944(7) . ?
As1 C12 1.935(7) . ?
As2 O3 1.867(5) . ?
As2 O4 1.914(5) . ?
As2 C37 1.951(7) . ?
As2 C36 1.938(7) . ?
As2 C25 1.938(7) . ?
Cl2 C21 1.738(7) . ?
Cl1 C20 1.714(7) . ?
Cl4 C23 1.706(7) . ?
Cl5 C47 1.702(7) . ?
Cl3 C22 1.731(7) . ?
Cl8 C44 1.699(7) . ?
Cl7 C45 1.725(7) . ?
Cl6 C46 1.718(6) . ?
F5 C18 1.310(8) . ?
F6 C42 1.326(8) . ?
F8 C40 1.349(8) . ?
O1 C19 1.360(8) . ?
F3 C16 1.326(8) . ?
F4 C17 1.331(8) . ?
F2 C15 1.327(8) . ?
O3 C48 1.347(8) . ?
F7 C41 1.332(8) . ?
F1 C14 1.319(8) . ?
F9 C39 1.325(8) . ?
F10 C38 1.340(8) . ?
O2 C24 1.335(8) . ?
O4 C43 1.334(8) . ?
C21 C20 1.399(9) . ?
C21 C22 1.366(9) . ?
C1 C2 1.376(9) . ?
C1 C6 1.400(9) . ?
C46 C47 1.412(9) . ?
C46 C45 1.391(9) . ?
C43 C48 1.372(9) . ?
C43 C44 1.414(9) . ?
C41 C42 1.402(10) . ?
C41 C40 1.371(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.397(10) . ?
C4 C5 1.380(10) . ?
C19 C20 1.381(9) . ?
C19 C24 1.369(9) . ?
C37 C42 1.373(10) . ?
C37 C38 1.359(9) . ?
C48 C47 1.379(9) . ?
C7 C8 1.372(9) . ?
C7 C6 1.457(9) . ?
C7 C12 1.416(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.410(9) . ?
C27 C28 1.360(11) . ?
C36 C35 1.391(9) . ?
C36 C31 1.397(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(10) . ?
C22 C23 1.397(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(9) . ?
C11 C10 1.422(10) . ?
C13 C18 1.382(10) . ?
C13 C14 1.399(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.358(9) . ?
C34 C33 1.398(10) . ?
C35 H35 0.9500 . ?
C31 C30 1.475(10) . ?
C31 C32 1.376(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(10) . ?
C18 C17 1.413(10) . ?
C6 C5 1.401(9) . ?
C44 C45 1.402(9) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.374(9) . ?
C30 C29 1.403(9) . ?
C30 C25 1.399(9) . ?
C24 C23 1.418(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(10) . ?
C10 H10 0.9500 . ?
C38 C39 1.414(10) . ?
C29 H29 0.9500 . ?
C16 C17 1.384(10) . ?
C16 C15 1.362(10) . ?
C14 C15 1.395(10) . ?
C39 C40 1.358(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(10) . ?
C33 H33 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 O2 83.2(2) . . ?
O1 As1 C1 88.3(2) . . ?
O1 As1 C13 102.7(3) . . ?
O1 As1 C12 148.3(3) . . ?
O2 As1 C1 158.6(2) . . ?
O2 As1 C13 96.2(3) . . ?
O2 As1 C12 88.0(2) . . ?
C1 As1 C13 104.9(3) . . ?
C12 As1 C1 89.1(3) . . ?
C12 As1 C13 108.5(3) . . ?
O3 As2 O4 83.1(2) . . ?
O3 As2 C37 103.0(3) . . ?
O3 As2 C36 147.7(3) . . ?
O3 As2 C25 89.0(2) . . ?
O4 As2 C37 95.3(2) . . ?
O4 As2 C36 88.4(3) . . ?
O4 As2 C25 159.8(3) . . ?
C36 As2 C37 108.8(3) . . ?
C36 As2 C25 88.4(3) . . ?
C25 As2 C37 104.7(3) . . ?
C19 O1 As1 110.7(4) . . ?
C48 O3 As2 111.8(4) . . ?
C24 O2 As1 110.1(4) . . ?
C43 O4 As2 109.7(4) . . ?
C20 C21 Cl2 118.4(5) . . ?
C22 C21 Cl2 120.3(5) . . ?
C22 C21 C20 121.3(6) . . ?
C2 C1 As1 129.4(5) . . ?
C2 C1 C6 122.2(6) . . ?
C6 C1 As1 108.3(5) . . ?
C47 C46 Cl6 119.2(5) . . ?
C45 C46 Cl6 120.4(5) . . ?
C45 C46 C47 120.4(6) . . ?
O4 C43 C48 116.2(6) . . ?
O4 C43 C44 123.3(6) . . ?
C48 C43 C44 120.5(6) . . ?
F7 C41 C42 121.3(6) . . ?
F7 C41 C40 119.9(7) . . ?
C40 C41 C42 118.7(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(6) . . ?
O1 C19 C20 123.4(6) . . ?
O1 C19 C24 114.2(6) . . ?
C24 C19 C20 122.5(6) . . ?
C42 C37 As2 120.5(5) . . ?
C38 C37 As2 122.0(5) . . ?
C38 C37 C42 117.5(7) . . ?
O3 C48 C43 114.0(6) . . ?
O3 C48 C47 123.2(6) . . ?
C43 C48 C47 122.8(6) . . ?
C21 C20 Cl1 122.8(5) . . ?
C19 C20 Cl1 119.6(5) . . ?
C19 C20 C21 117.6(6) . . ?
C8 C7 C6 126.4(6) . . ?
C8 C7 C12 117.7(6) . . ?
C12 C7 C6 115.9(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.3(7) . . ?
C35 C36 As2 128.7(5) . . ?
C35 C36 C31 121.5(6) . . ?
C31 C36 As2 109.6(5) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(7) . . ?
C9 C8 H8 119.5 . . ?
C21 C22 Cl3 121.1(5) . . ?
C21 C22 C23 121.3(6) . . ?
C23 C22 Cl3 117.6(5) . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C10 C11 H11 120.4 . . ?
C18 C13 As1 120.5(5) . . ?
C18 C13 C14 117.4(7) . . ?
C14 C13 As1 122.1(5) . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.5(7) . . ?
C33 C34 H34 120.2 . . ?
F6 C42 C41 116.0(6) . . ?
F6 C42 C37 122.2(6) . . ?
C37 C42 C41 121.7(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.2(7) . . ?
C34 C35 H35 120.4 . . ?
C36 C31 C30 115.1(6) . . ?
C32 C31 C36 118.6(7) . . ?
C32 C31 C30 126.2(7) . . ?
C46 C47 Cl5 122.2(5) . . ?
C48 C47 Cl5 120.2(5) . . ?
C48 C47 C46 117.6(6) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(7) . . ?
C3 C2 H2 120.7 . . ?
F5 C18 C13 122.6(6) . . ?
F5 C18 C17 116.3(6) . . ?
C13 C18 C17 121.1(6) . . ?
C1 C6 C7 117.3(6) . . ?
C1 C6 C5 117.9(6) . . ?
C5 C6 C7 124.7(6) . . ?
C43 C44 Cl8 119.6(5) . . ?
C45 C44 Cl8 123.0(5) . . ?
C45 C44 C43 117.4(6) . . ?
C46 C45 Cl7 120.0(5) . . ?
C46 C45 C44 121.4(6) . . ?
C44 C45 Cl7 118.6(5) . . ?
C7 C12 As1 108.8(5) . . ?
C11 C12 As1 129.0(5) . . ?
C11 C12 C7 122.1(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C27 C26 H26 120.6 . . ?
C25 C26 C27 118.8(7) . . ?
C25 C26 H26 120.6 . . ?
C29 C30 C31 125.6(6) . . ?
C25 C30 C31 116.9(6) . . ?
C25 C30 C29 117.4(7) . . ?
O2 C24 C19 116.1(6) . . ?
O2 C24 C23 124.0(6) . . ?
C19 C24 C23 119.8(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(7) . . ?
C29 C28 H28 119.8 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.7(7) . . ?
C9 C10 H10 120.1 . . ?
F10 C38 C37 121.8(7) . . ?
F10 C38 C39 115.7(6) . . ?
C37 C38 C39 122.5(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
F3 C16 C17 119.2(7) . . ?
F3 C16 C15 120.2(7) . . ?
C15 C16 C17 120.6(7) . . ?
F1 C14 C13 121.0(6) . . ?
F1 C14 C15 117.2(6) . . ?
C15 C14 C13 121.8(7) . . ?
F4 C17 C18 119.7(6) . . ?
F4 C17 C16 120.9(7) . . ?
C16 C17 C18 119.4(7) . . ?
C26 C25 As2 129.3(5) . . ?
C26 C25 C30 121.9(7) . . ?
C30 C25 As2 108.7(5) . . ?
F9 C39 C38 120.4(7) . . ?
F9 C39 C40 121.5(7) . . ?
C40 C39 C38 118.1(7) . . ?
F8 C40 C41 119.6(7) . . ?
F8 C40 C39 119.0(7) . . ?
C39 C40 C41 121.4(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(7) . . ?
C33 C32 H32 120.2 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C22 C23 Cl4 123.7(5) . . ?
C22 C23 C24 117.6(6) . . ?
C24 C23 Cl4 118.7(5) . . ?
F2 C15 C16 121.1(7) . . ?
F2 C15 C14 119.2(7) . . ?
C16 C15 C14 119.7(7) . . ?

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 O1 C19 C20 160.4(5) . . . . ?
As1 O1 C19 C24 -17.9(7) . . . . ?
As1 O2 C24 C19 15.8(7) . . . . ?
As1 O2 C24 C23 -161.5(6) . . . . ?
As1 C1 C2 C3 174.1(5) . . . . ?
As1 C1 C6 C7 7.0(7) . . . . ?
As1 C1 C6 C5 -174.5(5) . . . . ?
As1 C13 C18 F5 1.7(9) . . . . ?
As1 C13 C18 C17 -176.8(5) . . . . ?
As1 C13 C14 F1 -4.1(9) . . . . ?
As1 C13 C14 C15 176.9(5) . . . . ?
As2 O3 C48 C43 16.9(7) . . . . ?
As2 O3 C48 C47 -162.8(5) . . . . ?
As2 O4 C43 C48 -15.5(7) . . . . ?
As2 O4 C43 C44 163.4(6) . . . . ?
As2 C37 C42 F6 -0.1(9) . . . . ?
As2 C37 C42 C41 178.5(5) . . . . ?
As2 C37 C38 F10 0.1(9) . . . . ?
As2 C37 C38 C39 -178.6(5) . . . . ?
As2 C36 C35 C34 174.9(6) . . . . ?
As2 C36 C31 C30 8.5(8) . . . . ?
As2 C36 C31 C32 -174.4(5) . . . . ?
Cl2 C21 C20 Cl1 -0.2(8) . . . . ?
Cl2 C21 C20 C19 178.8(5) . . . . ?
Cl2 C21 C22 Cl3 0.2(8) . . . . ?
Cl2 C21 C22 C23 179.7(5) . . . . ?
Cl3 C22 C23 Cl4 0.4(9) . . . . ?
Cl3 C22 C23 C24 -178.7(5) . . . . ?
Cl8 C44 C45 Cl7 -2.2(9) . . . . ?
Cl8 C44 C45 C46 177.5(5) . . . . ?
Cl6 C46 C47 Cl5 1.7(8) . . . . ?
Cl6 C46 C47 C48 -177.6(5) . . . . ?
Cl6 C46 C45 Cl7 -1.0(8) . . . . ?
Cl6 C46 C45 C44 179.3(5) . . . . ?
F5 C18 C17 F4 0.0(9) . . . . ?
F5 C18 C17 C16 -179.7(6) . . . . ?
O1 C19 C20 Cl1 2.0(10) . . . . ?
O1 C19 C20 C21 -177.1(6) . . . . ?
O1 C19 C24 O2 1.3(9) . . . . ?
O1 C19 C24 C23 178.6(6) . . . . ?
F3 C16 C17 F4 2.0(10) . . . . ?
F3 C16 C17 C18 -178.2(6) . . . . ?
F3 C16 C15 F2 -0.3(11) . . . . ?
F3 C16 C15 C14 178.4(6) . . . . ?
O3 C48 C47 Cl5 -1.4(10) . . . . ?
O3 C48 C47 C46 177.9(6) . . . . ?
F7 C41 C42 F6 -1.1(10) . . . . ?
F7 C41 C42 C37 -179.8(6) . . . . ?
F7 C41 C40 F8 0.3(11) . . . . ?
F7 C41 C40 C39 -179.6(7) . . . . ?
F1 C14 C15 F2 0.5(10) . . . . ?
F1 C14 C15 C16 -178.2(6) . . . . ?
F9 C39 C40 F8 -1.1(11) . . . . ?
F9 C39 C40 C41 178.8(7) . . . . ?
F10 C38 C39 F9 1.8(10) . . . . ?
F10 C38 C39 C40 179.2(6) . . . . ?
O2 As1 O1 C19 20.9(4) . . . . ?
O2 C24 C23 Cl4 -3.7(10) . . . . ?
O2 C24 C23 C22 175.5(6) . . . . ?
O4 As2 O3 C48 -20.1(4) . . . . ?
O4 C43 C48 O3 -0.5(9) . . . . ?
O4 C43 C48 C47 179.3(6) . . . . ?
O4 C43 C44 Cl8 3.5(10) . . . . ?
O4 C43 C44 C45 -177.5(6) . . . . ?
C21 C22 C23 Cl4 -179.2(5) . . . . ?
C21 C22 C23 C24 1.8(10) . . . . ?
C1 As1 O1 C19 -178.8(5) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C1 C6 C5 C4 -1.3(10) . . . . ?
C43 C48 C47 Cl5 178.9(5) . . . . ?
C43 C48 C47 C46 -1.8(10) . . . . ?
C43 C44 C45 Cl7 178.7(5) . . . . ?
C43 C44 C45 C46 -1.6(10) . . . . ?
C19 C24 C23 Cl4 179.2(5) . . . . ?
C19 C24 C23 C22 -1.7(10) . . . . ?
C37 As2 O3 C48 73.7(5) . . . . ?
C37 C38 C39 F9 -179.3(6) . . . . ?
C37 C38 C39 C40 -2.0(11) . . . . ?
C48 C43 C44 Cl8 -177.7(5) . . . . ?
C48 C43 C44 C45 1.4(10) . . . . ?
C20 C21 C22 Cl3 -179.9(5) . . . . ?
C20 C21 C22 C23 -0.4(11) . . . . ?
C20 C19 C24 O2 -177.1(6) . . . . ?
C20 C19 C24 C23 0.3(11) . . . . ?
C7 C8 C9 C10 0.3(12) . . . . ?
C7 C6 C5 C4 177.0(6) . . . . ?
C27 C26 C25 As2 -176.1(5) . . . . ?
C27 C26 C25 C30 0.1(11) . . . . ?
C27 C28 C29 C30 -0.1(11) . . . . ?
C36 As2 O3 C48 -95.9(6) . . . . ?
C36 C31 C30 C29 177.5(7) . . . . ?
C36 C31 C30 C25 -1.3(9) . . . . ?
C36 C31 C32 C33 -0.6(10) . . . . ?
C8 C7 C6 C1 178.5(7) . . . . ?
C8 C7 C6 C5 0.1(11) . . . . ?
C8 C7 C12 As1 175.5(5) . . . . ?
C8 C7 C12 C11 -1.7(11) . . . . ?
C8 C9 C10 C11 -2.6(12) . . . . ?
C22 C21 C20 Cl1 179.9(5) . . . . ?
C22 C21 C20 C19 -1.1(10) . . . . ?
C13 As1 O1 C19 -73.9(5) . . . . ?
C13 C18 C17 F4 178.6(6) . . . . ?
C13 C18 C17 C16 -1.2(10) . . . . ?
C13 C14 C15 F2 179.5(6) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C42 C41 C40 F8 178.3(6) . . . . ?
C42 C41 C40 C39 -1.6(11) . . . . ?
C42 C37 C38 F10 -178.7(6) . . . . ?
C42 C37 C38 C39 2.6(10) . . . . ?
C35 C36 C31 C30 -175.4(6) . . . . ?
C35 C36 C31 C32 1.7(11) . . . . ?
C35 C34 C33 C32 3.1(11) . . . . ?
C31 C36 C35 C34 -0.4(11) . . . . ?
C31 C30 C29 C28 -176.3(7) . . . . ?
C31 C30 C25 As2 -6.6(8) . . . . ?
C31 C30 C25 C26 176.4(6) . . . . ?
C31 C32 C33 C34 -1.8(11) . . . . ?
C47 C46 C45 Cl7 179.8(5) . . . . ?
C47 C46 C45 C44 0.1(10) . . . . ?
C2 C1 C6 C7 -176.1(6) . . . . ?
C2 C1 C6 C5 2.4(10) . . . . ?
C18 C13 C14 F1 176.9(6) . . . . ?
C18 C13 C14 C15 -2.1(10) . . . . ?
C6 C1 C2 C3 -2.1(10) . . . . ?
C6 C7 C8 C9 -179.0(7) . . . . ?
C6 C7 C12 As1 -3.7(7) . . . . ?
C6 C7 C12 C11 179.0(6) . . . . ?
C44 C43 C48 O3 -179.4(6) . . . . ?
C44 C43 C48 C47 0.3(11) . . . . ?
C45 C46 C47 Cl5 -179.1(5) . . . . ?
C45 C46 C47 C48 1.6(10) . . . . ?
C12 As1 O1 C19 95.8(6) . . . . ?
C12 C7 C8 C9 1.8(10) . . . . ?
C12 C7 C6 C1 -2.3(9) . . . . ?
C12 C7 C6 C5 179.4(7) . . . . ?
C12 C11 C10 C9 2.7(11) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C5 C4 C3 C2 0.3(11) . . . . ?
C26 C27 C28 C29 -2.3(12) . . . . ?
C30 C31 C32 C33 176.2(7) . . . . ?
C24 C19 C20 Cl1 -179.8(5) . . . . ?
C24 C19 C20 C21 1.1(10) . . . . ?
C28 C27 C26 C25 2.3(11) . . . . ?
C10 C11 C12 As1 -177.2(6) . . . . ?
C10 C11 C12 C7 -0.5(11) . . . . ?
C38 C37 C42 F6 178.7(6) . . . . ?
C38 C37 C42 C41 -2.7(10) . . . . ?
C38 C39 C40 F8 -178.4(6) . . . . ?
C38 C39 C40 C41 1.4(11) . . . . ?
C29 C30 C25 As2 174.5(5) . . . . ?
C29 C30 C25 C26 -2.5(10) . . . . ?
C14 C13 C18 F5 -179.3(6) . . . . ?
C14 C13 C18 C17 2.2(10) . . . . ?
C17 C16 C15 F2 -178.3(7) . . . . ?
C17 C16 C15 C14 0.4(11) . . . . ?
C25 As2 O3 C48 178.6(5) . . . . ?
C25 C30 C29 C28 2.5(10) . . . . ?
C40 C41 C42 F6 -179.1(6) . . . . ?
C40 C41 C42 C37 2.2(11) . . . . ?
C32 C31 C30 C29 0.7(12) . . . . ?
C32 C31 C30 C25 -178.1(7) . . . . ?
C33 C34 C35 C36 -2.0(11) . . . . ?
C15 C16 C17 F4 -179.9(6) . . . . ?
C15 C16 C17 C18 -0.2(11) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9413(8)
2 0.0587(8)

_twin_special_details            
;
Component 2 rotated by -179.7085° 
around [1.00 0.00 0.01] (reciprocal) or [0.90 0.00 0.44] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2156254'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H13 As Cl4 O2'
_chemical_formula_moiety         'C24 H13 As Cl4 O2'
_chemical_formula_weight         550.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2905(5)
_cell_length_b                   14.1453(18)
_cell_length_c                   17.0807(10)
_cell_angle_alpha                86.897(19)
_cell_angle_beta                 77.83(2)
_cell_angle_gamma                79.292(15)
_cell_volume                     2155.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5014
_cell_measurement_theta_min      8.21
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096.00
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            22218
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         8.211
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9549
_reflns_number_gt                6895
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0809
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9549
_refine_ls_number_parameters     559
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.20393(4) 0.76463(3) 0.57735(2) 0.01890(10) Uani 1 2 d . . .
As2 As 0.18167(4) 0.27163(3) 0.91374(2) 0.01969(10) Uani 1 2 d . . .
Cl1 Cl 0.21298(11) 0.46384(7) 0.44997(6) 0.0290(2) Uani 1 2 d . . .
Cl2 Cl 0.38812(14) 0.28709(7) 0.53404(7) 0.0378(3) Uani 1 2 d . . .
Cl3 Cl 0.53321(13) 0.32407(7) 0.67709(6) 0.0359(3) Uani 1 2 d . . .
Cl4 Cl 0.50191(12) 0.53714(7) 0.73511(6) 0.0295(2) Uani 1 2 d . . .
Cl5 Cl 0.00679(11) -0.01243(7) 0.83984(6) 0.0252(2) Uani 1 2 d . . .
Cl6 Cl -0.28808(11) -0.04577(8) 0.96285(6) 0.0311(2) Uani 1 2 d . . .
Cl7 Cl -0.42097(11) 0.09442(8) 1.10678(6) 0.0335(2) Uani 1 2 d . . .
Cl8 Cl -0.25568(11) 0.26438(7) 1.12938(6) 0.0274(2) Uani 1 2 d . . .
O1 O 0.2223(3) 0.65308(17) 0.51863(15) 0.0215(6) Uani 1 2 d . . .
O2 O 0.3336(3) 0.68254(18) 0.63620(15) 0.0230(6) Uani 1 2 d . . .
O3 O 0.1221(3) 0.15921(18) 0.88218(15) 0.0226(6) Uani 1 2 d . . .
O4 O 0.0181(3) 0.26961(18) 0.99980(15) 0.0237(6) Uani 1 2 d . . .
C1 C 0.1569(4) 0.8390(3) 0.4845(2) 0.0202(8) Uani 1 2 d . . .
C2 C 0.0798(4) 0.8161(3) 0.4286(2) 0.0242(8) Uani 1 2 d . . .
C3 C 0.0459(5) 0.8839(3) 0.3697(2) 0.0254(9) Uani 1 2 d . . .
C4 C 0.0902(4) 0.9728(3) 0.3671(2) 0.0273(9) Uani 1 2 d . . .
C5 C 0.1690(4) 0.9956(3) 0.4223(2) 0.0243(9) Uani 1 2 d . . .
C6 C 0.2013(4) 0.9290(3) 0.4822(2) 0.0203(8) Uani 1 2 d . . .
C7 C 0.2780(4) 0.9456(3) 0.5469(2) 0.0211(8) Uani 1 2 d . . .
C8 C 0.3317(4) 1.0291(3) 0.5572(2) 0.0247(9) Uani 1 2 d . . .
C9 C 0.4010(4) 1.0350(3) 0.6202(2) 0.0261(9) Uani 1 2 d . . .
C10 C 0.4194(4) 0.9585(3) 0.6734(2) 0.0269(9) Uani 1 2 d . . .
C11 C 0.3665(4) 0.8751(3) 0.6654(2) 0.0235(8) Uani 1 2 d . . .
C12 C 0.2948(4) 0.8693(3) 0.6023(2) 0.0207(8) Uani 1 2 d . . .
C13 C 0.0162(4) 0.7614(3) 0.6510(2) 0.0218(8) Uani 1 2 d . . .
C14 C 0.0013(5) 0.7806(3) 0.7310(2) 0.0254(9) Uani 1 2 d . . .
C15 C -0.1326(5) 0.7757(3) 0.7844(3) 0.0318(10) Uani 1 2 d . . .
C16 C -0.2514(5) 0.7529(3) 0.7571(3) 0.0303(10) Uani 1 2 d . . .
C17 C -0.2377(5) 0.7347(3) 0.6765(3) 0.0294(9) Uani 1 2 d . . .
C18 C -0.1041(5) 0.7391(3) 0.6232(2) 0.0263(9) Uani 1 2 d . . .
C19 C 0.2883(4) 0.5724(3) 0.5530(2) 0.0198(8) Uani 1 2 d . . .
C20 C 0.3516(4) 0.5895(3) 0.6172(2) 0.0197(8) Uani 1 2 d . . .
C21 C 0.4268(4) 0.5134(3) 0.6552(2) 0.0214(8) Uani 1 2 d . . .
C22 C 0.4390(4) 0.4191(3) 0.6293(2) 0.0246(9) Uani 1 2 d . . .
C23 C 0.3743(5) 0.4027(3) 0.5662(2) 0.0236(8) Uani 1 2 d . . .
C24 C 0.2962(4) 0.4806(3) 0.5277(2) 0.0201(8) Uani 1 2 d . . .
C25 C 0.3869(4) 0.2139(3) 0.8710(2) 0.0209(8) Uani 1 2 d . . .
C26 C 0.4398(4) 0.1453(3) 0.8109(2) 0.0231(8) Uani 1 2 d . . .
C27 C 0.5924(4) 0.1224(3) 0.7813(2) 0.0254(9) Uani 1 2 d . . .
C28 C 0.6896(4) 0.1671(3) 0.8098(2) 0.0271(9) Uani 1 2 d . . .
C29 C 0.6388(4) 0.2354(3) 0.8694(2) 0.0265(9) Uani 1 2 d . . .
C30 C 0.4857(4) 0.2583(3) 0.9015(2) 0.0218(8) Uani 1 2 d . . .
C31 C 0.4149(4) 0.3276(3) 0.9664(2) 0.0236(8) Uani 1 2 d . . .
C32 C 0.4905(5) 0.3706(3) 1.0126(2) 0.0269(9) Uani 1 2 d . . .
C33 C 0.4092(5) 0.4346(3) 1.0725(2) 0.0312(10) Uani 1 2 d . . .
C34 C 0.2533(5) 0.4550(3) 1.0871(2) 0.0309(10) Uani 1 2 d . . .
C35 C 0.1765(5) 0.4112(3) 1.0419(2) 0.0271(9) Uani 1 2 d . . .
C36 C 0.2581(5) 0.3476(3) 0.9818(2) 0.0246(9) Uani 1 2 d . . .
C37 C 0.1084(4) 0.3581(3) 0.8344(2) 0.0222(8) Uani 1 2 d . . .
C38 C 0.1415(4) 0.4509(3) 0.8270(2) 0.0243(8) Uani 1 2 d . . .
C39 C 0.0924(5) 0.5135(3) 0.7690(3) 0.0304(10) Uani 1 2 d . . .
C40 C 0.0112(5) 0.4849(3) 0.7181(3) 0.0331(10) Uani 1 2 d . . .
C41 C -0.0220(5) 0.3934(3) 0.7257(3) 0.0362(11) Uani 1 2 d . . .
C42 C 0.0268(5) 0.3292(3) 0.7830(2) 0.0290(9) Uani 1 2 d . . .
C43 C -0.0030(4) 0.1384(3) 0.9301(2) 0.0222(8) Uani 1 2 d . . .
C44 C -0.0624(4) 0.2001(3) 0.9949(2) 0.0209(8) Uani 1 2 d . . .
C45 C -0.1887(4) 0.1869(3) 1.0495(2) 0.0213(8) Uani 1 2 d . . .
C46 C -0.2597(4) 0.1101(3) 1.0396(2) 0.0233(8) Uani 1 2 d . . .
C47 C -0.1997(4) 0.0472(3) 0.9758(2) 0.0223(8) Uani 1 2 d . . .
C48 C -0.0706(4) 0.0624(3) 0.9206(2) 0.0205(8) Uani 1 2 d . . .
H2 H 0.05121 0.75627 0.43043 0.0290 Uiso 1 2 calc R . .
H3 H -0.00626 0.86967 0.3323 0.0305 Uiso 1 2 calc R . .
H4 H 0.06693 1.01785 0.32789 0.0328 Uiso 1 2 calc R . .
H5 H 0.19981 1.05482 0.41923 0.0292 Uiso 1 2 calc R . .
H8 H 0.32081 1.08073 0.52149 0.0297 Uiso 1 2 calc R . .
H9 H 0.4357 1.09099 0.62712 0.0313 Uiso 1 2 calc R . .
H10 H 0.46788 0.96315 0.71507 0.0323 Uiso 1 2 calc R . .
H11 H 0.37857 0.82389 0.70131 0.0282 Uiso 1 2 calc R . .
H14 H 0.08104 0.79682 0.74914 0.0305 Uiso 1 2 calc R . .
H15 H -0.14212 0.78779 0.83843 0.0381 Uiso 1 2 calc R . .
H16 H -0.3411 0.74975 0.79277 0.0364 Uiso 1 2 calc R . .
H17 H -0.31804 0.71943 0.65834 0.0353 Uiso 1 2 calc R . .
H18 H -0.09469 0.72738 0.56913 0.0316 Uiso 1 2 calc R . .
H26 H 0.37376 0.11552 0.79123 0.0278 Uiso 1 2 calc R . .
H27 H 0.62942 0.07634 0.74177 0.0304 Uiso 1 2 calc R . .
H28 H 0.79168 0.15131 0.78869 0.0325 Uiso 1 2 calc R . .
H29 H 0.70599 0.26546 0.88775 0.0318 Uiso 1 2 calc R . .
H32 H 0.59445 0.35699 1.00371 0.0323 Uiso 1 2 calc R . .
H33 H 0.45982 0.46399 1.10303 0.0374 Uiso 1 2 calc R . .
H34 H 0.20061 0.49775 1.12706 0.0371 Uiso 1 2 calc R . .
H35 H 0.07248 0.42403 1.05156 0.0325 Uiso 1 2 calc R . .
H38 H 0.19635 0.47063 0.86078 0.0292 Uiso 1 2 calc R . .
H39 H 0.11422 0.57536 0.76421 0.0365 Uiso 1 2 calc R . .
H40 H -0.02074 0.5272 0.67907 0.0397 Uiso 1 2 calc R . .
H41 H -0.07768 0.37449 0.69195 0.0434 Uiso 1 2 calc R . .
H42 H 0.00519 0.26731 0.78706 0.0348 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 O1 1.877(3) yes . .
As1 O2 1.917(3) yes . .
As1 C1 1.937(4) yes . .
As1 C12 1.942(4) yes . .
As1 C13 1.930(4) yes . .
As2 O3 1.916(3) yes . .
As2 O4 1.882(2) yes . .
As2 C25 1.932(4) yes . .
As2 C36 1.943(5) yes . .
As2 C37 1.922(4) yes . .
Cl1 C24 1.718(4) yes . .
Cl2 C23 1.727(4) yes . .
Cl3 C22 1.727(4) yes . .
Cl4 C21 1.732(4) yes . .
Cl5 C48 1.731(4) yes . .
Cl6 C47 1.720(4) yes . .
Cl7 C46 1.727(4) yes . .
Cl8 C45 1.732(4) yes . .
O1 C19 1.357(4) yes . .
O2 C20 1.345(5) yes . .
O3 C43 1.345(4) yes . .
O4 C44 1.357(5) yes . .
C1 C2 1.392(6) yes . .
C1 C6 1.406(6) yes . .
C2 C3 1.395(5) yes . .
C3 C4 1.390(6) yes . .
C4 C5 1.392(6) yes . .
C5 C6 1.394(5) yes . .
C6 C7 1.486(6) yes . .
C7 C8 1.398(6) yes . .
C7 C12 1.404(5) yes . .
C8 C9 1.380(6) yes . .
C9 C10 1.385(6) yes . .
C10 C11 1.383(6) yes . .
C11 C12 1.394(6) yes . .
C13 C14 1.380(6) yes . .
C13 C18 1.395(6) yes . .
C14 C15 1.390(6) yes . .
C15 C16 1.381(7) yes . .
C16 C17 1.389(6) yes . .
C17 C18 1.386(6) yes . .
C19 C20 1.401(6) yes . .
C19 C24 1.374(5) yes . .
C20 C21 1.380(5) yes . .
C21 C22 1.405(6) yes . .
C22 C23 1.389(6) yes . .
C23 C24 1.413(5) yes . .
C25 C26 1.398(5) yes . .
C25 C30 1.400(6) yes . .
C26 C27 1.384(5) yes . .
C27 C28 1.372(7) yes . .
C28 C29 1.388(6) yes . .
C29 C30 1.396(5) yes . .
C30 C31 1.480(5) yes . .
C31 C32 1.390(7) yes . .
C31 C36 1.402(6) yes . .
C32 C33 1.400(5) yes . .
C33 C34 1.394(6) yes . .
C34 C35 1.391(7) yes . .
C35 C36 1.399(5) yes . .
C37 C38 1.397(6) yes . .
C37 C42 1.396(6) yes . .
C38 C39 1.385(6) yes . .
C39 C40 1.384(7) yes . .
C40 C41 1.379(7) yes . .
C41 C42 1.388(6) yes . .
C43 C44 1.400(5) yes . .
C43 C48 1.375(6) yes . .
C44 C45 1.372(5) yes . .
C45 C46 1.407(6) yes . .
C46 C47 1.398(5) yes . .
C47 C48 1.404(5) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C41 H41 0.930 no . .
C42 H42 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 As1 O2 83.63(12) yes . . .
O1 As1 C1 87.92(14) yes . . .
O1 As1 C12 148.24(12) yes . . .
O1 As1 C13 100.66(14) yes . . .
O2 As1 C1 154.45(12) yes . . .
O2 As1 C12 86.69(14) yes . . .
O2 As1 C13 98.52(14) yes . . .
C1 As1 C12 87.96(17) yes . . .
C1 As1 C13 106.74(16) yes . . .
C12 As1 C13 110.68(16) yes . . .
O3 As2 O4 83.28(11) yes . . .
O3 As2 C25 88.24(14) yes . . .
O3 As2 C36 155.82(14) yes . . .
O3 As2 C37 96.96(15) yes . . .
O4 As2 C25 144.68(13) yes . . .
O4 As2 C36 86.52(14) yes . . .
O4 As2 C37 106.23(13) yes . . .
C25 As2 C36 87.50(17) yes . . .
C25 As2 C37 108.81(15) yes . . .
C36 As2 C37 106.94(17) yes . . .
As1 O1 C19 113.2(2) yes . . .
As1 O2 C20 112.3(3) yes . . .
As2 O3 C43 113.3(2) yes . . .
As2 O4 C44 114.0(2) yes . . .
As1 C1 C2 128.4(3) yes . . .
As1 C1 C6 110.5(3) yes . . .
C2 C1 C6 120.9(3) yes . . .
C1 C2 C3 119.3(4) yes . . .
C2 C3 C4 119.9(4) yes . . .
C3 C4 C5 121.0(4) yes . . .
C4 C5 C6 119.6(4) yes . . .
C1 C6 C5 119.3(4) yes . . .
C1 C6 C7 115.5(3) yes . . .
C5 C6 C7 125.2(4) yes . . .
C6 C7 C8 126.0(3) yes . . .
C6 C7 C12 115.4(4) yes . . .
C8 C7 C12 118.6(4) yes . . .
C7 C8 C9 120.0(4) yes . . .
C8 C9 C10 120.6(4) yes . . .
C9 C10 C11 120.8(4) yes . . .
C10 C11 C12 118.7(4) yes . . .
As1 C12 C7 110.5(3) yes . . .
As1 C12 C11 128.3(3) yes . . .
C7 C12 C11 121.2(4) yes . . .
As1 C13 C14 120.1(3) yes . . .
As1 C13 C18 119.7(3) yes . . .
C14 C13 C18 120.2(4) yes . . .
C13 C14 C15 120.1(4) yes . . .
C14 C15 C16 119.8(4) yes . . .
C15 C16 C17 120.3(4) yes . . .
C16 C17 C18 120.0(4) yes . . .
C13 C18 C17 119.6(4) yes . . .
O1 C19 C20 114.4(3) yes . . .
O1 C19 C24 124.3(4) yes . . .
C20 C19 C24 121.3(3) yes . . .
O2 C20 C19 115.0(3) yes . . .
O2 C20 C21 125.1(4) yes . . .
C19 C20 C21 119.9(4) yes . . .
Cl4 C21 C20 118.6(3) yes . . .
Cl4 C21 C22 121.7(3) yes . . .
C20 C21 C22 119.7(4) yes . . .
Cl3 C22 C21 119.5(3) yes . . .
Cl3 C22 C23 120.5(3) yes . . .
C21 C22 C23 120.0(3) yes . . .
Cl2 C23 C22 120.4(3) yes . . .
Cl2 C23 C24 119.4(3) yes . . .
C22 C23 C24 120.2(4) yes . . .
Cl1 C24 C19 119.3(3) yes . . .
Cl1 C24 C23 121.9(3) yes . . .
C19 C24 C23 118.8(4) yes . . .
As2 C25 C26 127.8(3) yes . . .
As2 C25 C30 110.8(2) yes . . .
C26 C25 C30 121.0(3) yes . . .
C25 C26 C27 118.7(4) yes . . .
C26 C27 C28 120.5(4) yes . . .
C27 C28 C29 121.4(4) yes . . .
C28 C29 C30 119.2(4) yes . . .
C25 C30 C29 119.0(3) yes . . .
C25 C30 C31 115.4(3) yes . . .
C29 C30 C31 125.6(4) yes . . .
C30 C31 C32 125.5(4) yes . . .
C30 C31 C36 115.1(4) yes . . .
C32 C31 C36 119.3(3) yes . . .
C31 C32 C33 119.5(4) yes . . .
C32 C33 C34 120.9(4) yes . . .
C33 C34 C35 120.0(4) yes . . .
C34 C35 C36 119.0(4) yes . . .
As2 C36 C31 110.7(3) yes . . .
As2 C36 C35 128.0(3) yes . . .
C31 C36 C35 121.2(4) yes . . .
As2 C37 C38 118.9(3) yes . . .
As2 C37 C42 121.5(3) yes . . .
C38 C37 C42 119.5(4) yes . . .
C37 C38 C39 119.7(4) yes . . .
C38 C39 C40 120.7(4) yes . . .
C39 C40 C41 119.6(4) yes . . .
C40 C41 C42 120.8(5) yes . . .
C37 C42 C41 119.7(4) yes . . .
O3 C43 C44 114.7(4) yes . . .
O3 C43 C48 125.2(3) yes . . .
C44 C43 C48 120.0(3) yes . . .
O4 C44 C43 114.4(3) yes . . .
O4 C44 C45 124.3(3) yes . . .
C43 C44 C45 121.3(4) yes . . .
Cl8 C45 C44 119.3(3) yes . . .
Cl8 C45 C46 121.6(3) yes . . .
C44 C45 C46 119.1(3) yes . . .
Cl7 C46 C45 119.4(3) yes . . .
Cl7 C46 C47 120.5(3) yes . . .
C45 C46 C47 120.0(3) yes . . .
Cl6 C47 C46 120.0(3) yes . . .
Cl6 C47 C48 120.2(3) yes . . .
C46 C47 C48 119.8(4) yes . . .
Cl5 C48 C43 118.6(3) yes . . .
Cl5 C48 C47 121.6(3) yes . . .
C43 C48 C47 119.8(3) yes . . .
C1 C2 H2 120.375 no . . .
C3 C2 H2 120.364 no . . .
C2 C3 H3 120.055 no . . .
C4 C3 H3 120.055 no . . .
C3 C4 H4 119.488 no . . .
C5 C4 H4 119.467 no . . .
C4 C5 H5 120.217 no . . .
C6 C5 H5 120.210 no . . .
C7 C8 H8 119.998 no . . .
C9 C8 H8 119.993 no . . .
C8 C9 H9 119.676 no . . .
C10 C9 H9 119.678 no . . .
C9 C10 H10 119.592 no . . .
C11 C10 H10 119.584 no . . .
C10 C11 H11 120.652 no . . .
C12 C11 H11 120.649 no . . .
C13 C14 H14 119.941 no . . .
C15 C14 H14 119.937 no . . .
C14 C15 H15 120.108 no . . .
C16 C15 H15 120.101 no . . .
C15 C16 H16 119.834 no . . .
C17 C16 H16 119.834 no . . .
C16 C17 H17 120.018 no . . .
C18 C17 H17 120.027 no . . .
C13 C18 H18 120.183 no . . .
C17 C18 H18 120.185 no . . .
C25 C26 H26 120.631 no . . .
C27 C26 H26 120.624 no . . .
C26 C27 H27 119.730 no . . .
C28 C27 H27 119.724 no . . .
C27 C28 H28 119.298 no . . .
C29 C28 H28 119.305 no . . .
C28 C29 H29 120.383 no . . .
C30 C29 H29 120.386 no . . .
C31 C32 H32 120.223 no . . .
C33 C32 H32 120.233 no . . .
C32 C33 H33 119.549 no . . .
C34 C33 H33 119.551 no . . .
C33 C34 H34 120.013 no . . .
C35 C34 H34 120.014 no . . .
C34 C35 H35 120.497 no . . .
C36 C35 H35 120.491 no . . .
C37 C38 H38 120.126 no . . .
C39 C38 H38 120.135 no . . .
C38 C39 H39 119.654 no . . .
C40 C39 H39 119.647 no . . .
C39 C40 H40 120.208 no . . .
C41 C40 H40 120.197 no . . .
C40 C41 H41 119.620 no . . .
C42 C41 H41 119.613 no . . .
C37 C42 H42 120.165 no . . .
C41 C42 H42 120.167 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 As1 O2 C20 -9.97(15) no . . . .
O2 As1 O1 C19 11.03(16) no . . . .
O1 As1 C1 C2 33.7(3) no . . . .
O1 As1 C1 C6 -151.3(2) no . . . .
C1 As1 O1 C19 166.88(18) no . . . .
O1 As1 C12 C7 85.3(3) no . . . .
O1 As1 C12 C11 -95.7(3) no . . . .
C12 As1 O1 C19 84.1(3) no . . . .
O1 As1 C13 C14 136.0(2) no . . . .
O1 As1 C13 C18 -43.6(3) no . . . .
C13 As1 O1 C19 -86.48(19) no . . . .
O2 As1 C1 C2 104.3(4) no . . . .
O2 As1 C1 C6 -80.8(4) no . . . .
C1 As1 O2 C20 -81.4(4) no . . . .
O2 As1 C12 C7 157.6(2) no . . . .
O2 As1 C12 C11 -23.4(3) no . . . .
C12 As1 O2 C20 -159.67(18) no . . . .
O2 As1 C13 C14 51.0(3) no . . . .
O2 As1 C13 C18 -128.7(2) no . . . .
C13 As1 O2 C20 89.91(19) no . . . .
C1 As1 C12 C7 2.6(2) no . . . .
C1 As1 C12 C11 -178.5(3) no . . . .
C12 As1 C1 C2 -177.8(3) no . . . .
C12 As1 C1 C6 -2.8(2) no . . . .
C1 As1 C13 C14 -132.9(2) no . . . .
C1 As1 C13 C18 47.4(3) no . . . .
C13 As1 C1 C2 -66.8(3) no . . . .
C13 As1 C1 C6 108.2(2) no . . . .
C12 As1 C13 C14 -38.7(3) no . . . .
C12 As1 C13 C18 141.6(2) no . . . .
C13 As1 C12 C7 -104.6(2) no . . . .
C13 As1 C12 C11 74.4(3) no . . . .
O3 As2 O4 C44 -4.41(16) no . . . .
O4 As2 O3 C43 3.61(17) no . . . .
O3 As2 C25 C26 25.4(3) no . . . .
O3 As2 C25 C30 -161.7(2) no . . . .
C25 As2 O3 C43 149.26(19) no . . . .
O3 As2 C36 C31 81.8(4) no . . . .
O3 As2 C36 C35 -95.0(4) no . . . .
C36 As2 O3 C43 69.3(4) no . . . .
O3 As2 C37 C38 -172.7(2) no . . . .
O3 As2 C37 C42 5.5(2) no . . . .
C37 As2 O3 C43 -102.01(18) no . . . .
O4 As2 C25 C26 101.2(3) no . . . .
O4 As2 C25 C30 -85.9(3) no . . . .
C25 As2 O4 C44 -81.7(3) no . . . .
O4 As2 C36 C31 146.9(2) no . . . .
O4 As2 C36 C35 -29.9(3) no . . . .
C36 As2 O4 C44 -162.45(19) no . . . .
O4 As2 C37 C38 102.3(2) no . . . .
O4 As2 C37 C42 -79.5(2) no . . . .
C37 As2 O4 C44 90.9(2) no . . . .
C25 As2 C36 C31 1.7(2) no . . . .
C25 As2 C36 C35 -175.1(3) no . . . .
C36 As2 C25 C26 -178.4(3) no . . . .
C36 As2 C25 C30 -5.5(2) no . . . .
C25 As2 C37 C38 -82.2(3) no . . . .
C25 As2 C37 C42 96.0(3) no . . . .
C37 As2 C25 C26 -71.3(3) no . . . .
C37 As2 C25 C30 101.5(2) no . . . .
C36 As2 C37 C38 11.0(3) no . . . .
C36 As2 C37 C42 -170.8(2) no . . . .
C37 As2 C36 C31 -107.2(2) no . . . .
C37 As2 C36 C35 76.0(3) no . . . .
As1 O1 C19 C20 -10.1(3) no . . . .
As1 O1 C19 C24 170.8(2) no . . . .
As1 O2 C20 C19 7.1(3) no . . . .
As1 O2 C20 C21 -173.5(2) no . . . .
As2 O3 C43 C44 -2.2(4) no . . . .
As2 O3 C43 C48 179.4(3) no . . . .
As2 O4 C44 C43 4.4(4) no . . . .
As2 O4 C44 C45 -178.0(2) no . . . .
As1 C1 C2 C3 174.2(2) no . . . .
As1 C1 C6 C5 -176.19(19) no . . . .
As1 C1 C6 C7 2.5(3) no . . . .
C2 C1 C6 C5 -0.8(5) no . . . .
C2 C1 C6 C7 177.9(3) no . . . .
C6 C1 C2 C3 -0.2(5) no . . . .
C1 C2 C3 C4 0.5(5) no . . . .
C2 C3 C4 C5 0.3(5) no . . . .
C3 C4 C5 C6 -1.3(5) no . . . .
C4 C5 C6 C1 1.6(5) no . . . .
C4 C5 C6 C7 -177.0(3) no . . . .
C1 C6 C7 C8 -179.8(3) no . . . .
C1 C6 C7 C12 -0.5(4) no . . . .
C5 C6 C7 C8 -1.2(5) no . . . .
C5 C6 C7 C12 178.1(3) no . . . .
C6 C7 C8 C9 179.9(3) no . . . .
C6 C7 C12 As1 -1.7(4) no . . . .
C6 C7 C12 C11 179.2(3) no . . . .
C8 C7 C12 As1 177.6(3) no . . . .
C8 C7 C12 C11 -1.5(5) no . . . .
C12 C7 C8 C9 0.7(5) no . . . .
C7 C8 C9 C10 0.6(5) no . . . .
C8 C9 C10 C11 -1.1(5) no . . . .
C9 C10 C11 C12 0.3(5) no . . . .
C10 C11 C12 As1 -177.9(3) no . . . .
C10 C11 C12 C7 1.0(5) no . . . .
As1 C13 C14 C15 -178.3(2) no . . . .
As1 C13 C18 C17 178.5(2) no . . . .
C14 C13 C18 C17 -1.2(5) no . . . .
C18 C13 C14 C15 1.4(5) no . . . .
C13 C14 C15 C16 -0.9(5) no . . . .
C14 C15 C16 C17 0.1(6) no . . . .
C15 C16 C17 C18 0.1(6) no . . . .
C16 C17 C18 C13 0.4(5) no . . . .
O1 C19 C20 O2 1.8(4) no . . . .
O1 C19 C20 C21 -177.6(3) no . . . .
O1 C19 C24 Cl1 -2.3(5) no . . . .
O1 C19 C24 C23 177.0(3) no . . . .
C20 C19 C24 Cl1 178.6(3) no . . . .
C20 C19 C24 C23 -2.1(5) no . . . .
C24 C19 C20 O2 -179.0(3) no . . . .
C24 C19 C20 C21 1.5(5) no . . . .
O2 C20 C21 Cl4 1.3(5) no . . . .
O2 C20 C21 C22 -179.6(3) no . . . .
C19 C20 C21 Cl4 -179.3(3) no . . . .
C19 C20 C21 C22 -0.2(5) no . . . .
Cl4 C21 C22 Cl3 -0.9(4) no . . . .
Cl4 C21 C22 C23 178.5(2) no . . . .
C20 C21 C22 Cl3 -180.0(3) no . . . .
C20 C21 C22 C23 -0.6(5) no . . . .
Cl3 C22 C23 Cl2 -0.4(5) no . . . .
Cl3 C22 C23 C24 179.4(2) no . . . .
C21 C22 C23 Cl2 -179.8(3) no . . . .
C21 C22 C23 C24 0.0(5) no . . . .
Cl2 C23 C24 Cl1 0.4(4) no . . . .
Cl2 C23 C24 C19 -178.8(2) no . . . .
C22 C23 C24 Cl1 -179.5(3) no . . . .
C22 C23 C24 C19 1.3(5) no . . . .
As2 C25 C26 C27 171.5(2) no . . . .
As2 C25 C30 C29 -171.4(2) no . . . .
As2 C25 C30 C31 8.2(4) no . . . .
C26 C25 C30 C29 2.0(5) no . . . .
C26 C25 C30 C31 -178.4(3) no . . . .
C30 C25 C26 C27 -0.7(5) no . . . .
C25 C26 C27 C28 -0.7(5) no . . . .
C26 C27 C28 C29 0.8(6) no . . . .
C27 C28 C29 C30 0.6(6) no . . . .
C28 C29 C30 C25 -2.0(5) no . . . .
C28 C29 C30 C31 178.5(3) no . . . .
C25 C30 C31 C32 171.2(3) no . . . .
C25 C30 C31 C36 -7.1(5) no . . . .
C29 C30 C31 C32 -9.3(6) no . . . .
C29 C30 C31 C36 172.4(3) no . . . .
C30 C31 C32 C33 -179.6(3) no . . . .
C30 C31 C36 As2 2.3(4) no . . . .
C30 C31 C36 C35 179.4(3) no . . . .
C32 C31 C36 As2 -176.1(3) no . . . .
C32 C31 C36 C35 1.0(6) no . . . .
C36 C31 C32 C33 -1.3(5) no . . . .
C31 C32 C33 C34 0.7(6) no . . . .
C32 C33 C34 C35 0.2(6) no . . . .
C33 C34 C35 C36 -0.5(6) no . . . .
C34 C35 C36 As2 176.5(3) no . . . .
C34 C35 C36 C31 -0.1(6) no . . . .
As2 C37 C38 C39 178.6(2) no . . . .
As2 C37 C42 C41 -179.0(2) no . . . .
C38 C37 C42 C41 -0.7(5) no . . . .
C42 C37 C38 C39 0.4(5) no . . . .
C37 C38 C39 C40 -0.2(5) no . . . .
C38 C39 C40 C41 0.5(5) no . . . .
C39 C40 C41 C42 -0.9(6) no . . . .
C40 C41 C42 C37 1.0(6) no . . . .
O3 C43 C44 O4 -1.4(5) no . . . .
O3 C43 C44 C45 -179.1(3) no . . . .
O3 C43 C48 Cl5 -1.5(5) no . . . .
O3 C43 C48 C47 178.7(3) no . . . .
C44 C43 C48 Cl5 -179.8(3) no . . . .
C44 C43 C48 C47 0.4(5) no . . . .
C48 C43 C44 O4 177.1(3) no . . . .
C48 C43 C44 C45 -0.6(6) no . . . .
O4 C44 C45 Cl8 1.6(5) no . . . .
O4 C44 C45 C46 -177.7(3) no . . . .
C43 C44 C45 Cl8 179.0(3) no . . . .
C43 C44 C45 C46 -0.3(5) no . . . .
Cl8 C45 C46 Cl7 2.1(5) no . . . .
Cl8 C45 C46 C47 -178.0(2) no . . . .
C44 C45 C46 Cl7 -178.6(3) no . . . .
C44 C45 C46 C47 1.3(5) no . . . .
Cl7 C46 C47 Cl6 0.9(5) no . . . .
Cl7 C46 C47 C48 178.4(2) no . . . .
C45 C46 C47 Cl6 -179.0(3) no . . . .
C45 C46 C47 C48 -1.5(5) no . . . .
Cl6 C47 C48 Cl5 -1.7(5) no . . . .
Cl6 C47 C48 C43 178.2(2) no . . . .
C46 C47 C48 Cl5 -179.2(3) no . . . .
C46 C47 C48 C43 0.6(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.1694(16) no . .
Cl1 O1 3.003(3) no . .
Cl2 Cl3 3.1384(19) no . .
Cl3 Cl4 3.1665(15) no . .
Cl4 O2 3.012(3) no . .
Cl5 Cl6 3.1762(15) no . .
Cl5 O3 3.008(3) no . .
Cl6 Cl7 3.1367(16) no . .
Cl7 Cl8 3.1638(17) no . .
Cl8 O4 3.008(3) no . .
O1 C2 2.963(5) no . .
O1 C18 3.233(4) no . .
O1 C21 3.596(5) no . .
O2 C11 2.878(5) no . .
O2 C14 3.258(4) no . .
O2 C24 3.595(5) no . .
O3 C26 2.920(4) no . .
O3 C42 2.973(5) no . .
O3 C45 3.589(4) no . .
O4 C35 2.897(6) no . .
O4 C48 3.591(5) no . .
C1 C4 2.769(5) no . .
C1 C18 3.461(5) no . .
C2 C5 2.803(6) no . .
C3 C6 2.797(6) no . .
C5 C8 3.110(6) no . .
C7 C10 2.785(6) no . .
C8 C11 2.797(5) no . .
C9 C12 2.762(6) no . .
C12 C14 3.505(5) no . .
C13 C16 2.769(5) no . .
C13 C19 3.540(5) no . .
C13 C20 3.541(5) no . .
C14 C17 2.773(7) no . .
C15 C18 2.778(6) no . .
C19 C22 2.775(5) no . .
C20 C23 2.784(5) no . .
C21 C24 2.804(6) no . .
C25 C28 2.754(5) no . .
C26 C29 2.798(6) no . .
C27 C30 2.785(5) no . .
C29 C32 3.106(5) no . .
C31 C34 2.801(5) no . .
C32 C35 2.808(6) no . .
C33 C36 2.766(7) no . .
C36 C38 3.240(6) no . .
C37 C40 2.784(6) no . .
C38 C41 2.772(7) no . .
C39 C42 2.772(6) no . .
C42 C43 3.596(6) no . .
C43 C46 2.782(5) no . .
C44 C47 2.773(6) no . .
C45 C48 2.800(5) no . .
Cl1 C17 3.579(5) no . 2_566
Cl1 C18 3.582(5) no . 2_566
Cl1 C21 3.512(4) no . 2_666
Cl2 O2 3.526(3) no . 2_666
Cl3 C26 3.425(4) no . .
Cl3 C27 3.300(4) no . .
Cl3 C28 3.439(4) no . .
Cl5 C14 3.566(4) no . 1_545
Cl5 C45 3.437(4) no . 2_557
Cl5 C46 3.491(4) no . 2_557
Cl6 Cl7 3.3660(17) no . 2_457
Cl6 O3 3.507(3) no . 2_557
Cl6 C43 3.589(4) no . 2_557
Cl7 Cl6 3.3660(17) no . 2_457
Cl8 C32 3.484(4) no . 1_455
O2 Cl2 3.526(3) no . 2_666
O3 Cl6 3.507(3) no . 2_557
C1 C5 3.594(5) no . 2_576
C3 C7 3.573(5) no . 2_576
C3 C8 3.478(5) no . 2_576
C3 C28 3.516(5) no . 2_666
C4 C6 3.456(5) no . 2_576
C4 C7 3.434(5) no . 2_576
C4 C27 3.560(5) no . 2_666
C5 C1 3.594(5) no . 2_576
C5 C6 3.478(5) no . 2_576
C6 C4 3.456(5) no . 2_576
C6 C5 3.478(5) no . 2_576
C7 C3 3.573(5) no . 2_576
C7 C4 3.434(5) no . 2_576
C8 C3 3.478(5) no . 2_576
C8 C8 3.303(5) no . 2_676
C8 C9 3.530(5) no . 2_676
C9 C8 3.530(5) no . 2_676
C14 Cl5 3.566(4) no . 1_565
C17 Cl1 3.579(5) no . 2_566
C18 Cl1 3.582(5) no . 2_566
C19 C22 3.588(5) no . 2_666
C19 C23 3.426(5) no . 2_666
C20 C39 3.421(5) no . .
C21 Cl1 3.512(4) no . 2_666
C21 C39 3.299(5) no . .
C22 C19 3.588(5) no . 2_666
C23 C19 3.426(5) no . 2_666
C26 Cl3 3.425(4) no . .
C27 Cl3 3.300(4) no . .
C27 C4 3.560(5) no . 2_666
C28 Cl3 3.439(4) no . .
C28 C3 3.516(5) no . 2_666
C28 C47 3.469(6) no . 1_655
C28 C48 3.315(6) no . 1_655
C29 C46 3.530(6) no . 1_655
C29 C47 3.432(6) no . 1_655
C29 C48 3.514(5) no . 1_655
C32 Cl8 3.484(4) no . 1_655
C32 C33 3.243(6) no . 2_667
C33 C32 3.243(6) no . 2_667
C33 C33 3.363(6) no . 2_667
C34 C39 3.579(6) no . 2_567
C39 C20 3.421(5) no . .
C39 C21 3.299(5) no . .
C39 C34 3.579(6) no . 2_567
C43 Cl6 3.589(4) no . 2_557
C43 C47 3.465(5) no . 2_557
C45 Cl5 3.437(4) no . 2_557
C46 Cl5 3.491(4) no . 2_557
C46 C29 3.530(6) no . 1_455
C47 C28 3.469(6) no . 1_455
C47 C29 3.432(6) no . 1_455
C47 C43 3.465(5) no . 2_557
C47 C48 3.460(6) no . 2_557
C48 C28 3.315(6) no . 1_455
C48 C29 3.514(5) no . 1_455
C48 C47 3.460(6) no . 2_557
C48 C48 3.509(5) no . 2_557
As1 H2 3.1496 no . .
As1 H11 3.1566 no . .
As1 H14 2.9428 no . .
As1 H18 2.9512 no . .
As2 H26 3.1467 no . .
As2 H35 3.1540 no . .
As2 H38 2.9284 no . .
As2 H42 2.9868 no . .
O1 H2 2.6149 no . .
O1 H18 2.8985 no . .
O2 H11 2.4813 no . .
O2 H14 2.9763 no . .
O3 H26 2.5094 no . .
O3 H42 2.4527 no . .
O4 H35 2.5723 no . .
C1 H3 3.2463 no . .
C1 H5 3.2586 no . .
C1 H18 3.1221 no . .
C2 H4 3.2473 no . .
C2 H18 2.9590 no . .
C3 H5 3.2586 no . .
C4 H2 3.2519 no . .
C5 H3 3.2580 no . .
C5 H8 2.8585 no . .
C6 H2 3.2736 no . .
C6 H4 3.2442 no . .
C6 H8 2.7649 no . .
C7 H5 2.7488 no . .
C7 H9 3.2443 no . .
C7 H11 3.2776 no . .
C8 H5 2.8540 no . .
C8 H10 3.2360 no . .
C9 H11 3.2471 no . .
C10 H8 3.2391 no . .
C11 H9 3.2407 no . .
C11 H14 3.1029 no . .
C12 H8 3.2538 no . .
C12 H10 3.2305 no . .
C12 H14 3.1092 no . .
C13 H15 3.2387 no . .
C13 H17 3.2443 no . .
C14 H11 3.5959 no . .
C14 H16 3.2367 no . .
C14 H18 3.2434 no . .
C15 H17 3.2405 no . .
C16 H14 3.2360 no . .
C16 H18 3.2426 no . .
C17 H15 3.2422 no . .
C18 H2 3.3198 no . .
C18 H14 3.2441 no . .
C18 H16 3.2400 no . .
C25 H27 3.2362 no . .
C25 H29 3.2539 no . .
C26 H28 3.2271 no . .
C27 H29 3.2427 no . .
C28 H26 3.2334 no . .
C29 H27 3.2409 no . .
C29 H32 2.8562 no . .
C30 H26 3.2750 no . .
C30 H28 3.2396 no . .
C30 H32 2.7476 no . .
C31 H29 2.7575 no . .
C31 H33 3.2468 no . .
C31 H35 3.2785 no . .
C31 H38 3.3302 no . .
C32 H29 2.8642 no . .
C32 H34 3.2668 no . .
C33 H35 3.2538 no . .
C34 H32 3.2673 no . .
C35 H33 3.2478 no . .
C35 H38 3.1384 no . .
C36 H32 3.2521 no . .
C36 H34 3.2470 no . .
C36 H38 2.7141 no . .
C37 H39 3.2442 no . .
C37 H41 3.2451 no . .
C38 H40 3.2441 no . .
C38 H42 3.2547 no . .
C39 H41 3.2260 no . .
C40 H38 3.2435 no . .
C40 H42 3.2419 no . .
C41 H39 3.2253 no . .
C42 H38 3.2543 no . .
C42 H40 3.2433 no . .
C43 H42 2.9649 no . .
C44 H42 3.5801 no . .
H2 H3 2.3314 no . .
H2 H18 2.5228 no . .
H3 H4 2.3135 no . .
H4 H5 2.3177 no . .
H5 H8 2.3450 no . .
H8 H9 2.3051 no . .
H9 H10 2.3045 no . .
H10 H11 2.3160 no . .
H11 H14 2.8040 no . .
H14 H15 2.3206 no . .
H15 H16 2.3104 no . .
H16 H17 2.3167 no . .
H17 H18 2.3185 no . .
H26 H27 2.3191 no . .
H27 H28 2.2880 no . .
H28 H29 2.3139 no . .
H29 H32 2.3637 no . .
H32 H33 2.3266 no . .
H33 H34 2.3180 no . .
H34 H35 2.3284 no . .
H35 H38 3.2934 no . .
H38 H39 2.3116 no . .
H39 H40 2.3118 no . .
H40 H41 2.3062 no . .
H41 H42 2.3146 no . .
Cl1 H17 3.1486 no . 2_566
Cl1 H18 3.1594 no . 2_566
Cl1 H40 3.0998 no . 2_566
Cl1 H41 3.5074 no . 2_566
Cl2 H8 3.1241 no . 1_545
Cl2 H9 3.1274 no . 1_545
Cl2 H17 3.4910 no . 2_566
Cl2 H18 3.5848 no . 2_566
Cl4 H17 3.3880 no . 1_655
Cl4 H33 2.8597 no . 2_667
Cl4 H38 3.4288 no . .
Cl4 H39 3.4732 no . .
Cl5 H3 3.4760 no . 2_566
Cl5 H4 3.0908 no . 2_566
Cl5 H14 3.0768 no . 1_545
Cl5 H15 3.3726 no . 1_545
Cl5 H28 2.9864 no . 1_455
Cl6 H15 3.1684 no . 1_545
Cl7 H10 3.0687 no . 2_567
Cl7 H16 3.1127 no . 2_467
Cl7 H26 3.3651 no . 2_557
Cl8 H11 3.1580 no . 2_567
Cl8 H14 2.8966 no . 2_567
Cl8 H32 2.9223 no . 1_455
Cl8 H33 3.5710 no . 1_455
Cl8 H39 3.5679 no . 2_567
O2 H17 3.4724 no . 1_655
O2 H39 3.1847 no . .
O4 H15 3.2210 no . 2_567
C1 H5 3.4736 no . 2_576
C2 H5 3.5699 no . 2_576
C2 H41 3.4849 no . 2_566
C3 H8 3.4799 no . 2_576
C3 H27 3.3367 no . 2_666
C3 H28 2.8270 no . 2_666
C4 H27 2.8550 no . 2_666
C4 H28 3.1510 no . 2_666
C5 H9 3.5826 no . 2_676
C5 H27 3.1279 no . 2_666
C6 H9 3.4620 no . 2_676
C7 H4 3.4244 no . 2_576
C7 H9 3.5354 no . 2_676
C8 H3 3.3219 no . 2_576
C8 H8 3.3427 no . 2_676
C9 H3 3.5989 no . 2_576
C9 H8 3.3825 no . 2_676
C9 H26 3.1353 no . 1_565
C9 H27 3.4061 no . 1_565
C10 H5 3.5329 no . 2_676
C10 H26 2.9898 no . 1_565
C10 H27 3.2143 no . 1_565
C11 H17 3.3066 no . 1_655
C12 H4 3.4333 no . 2_576
C13 H4 3.0957 no . 2_576
C13 H5 3.3111 no . 2_576
C13 H39 3.2854 no . .
C13 H40 3.3920 no . .
C14 H4 2.9712 no . 2_576
C14 H39 2.9651 no . .
C15 H4 3.4842 no . 2_576
C15 H39 3.2813 no . .
C17 H5 3.3592 no . 2_576
C17 H11 3.4976 no . 1_455
C17 H40 3.2405 no . .
C18 H5 2.9814 no . 2_576
C18 H40 3.1046 no . .
C19 H40 3.3491 no . .
C20 H39 2.9976 no . .
C21 H39 3.1018 no . .
C24 H40 3.4697 no . .
C26 H9 3.2815 no . 1_545
C26 H10 3.0677 no . 1_545
C27 H9 3.3521 no . 1_545
C27 H10 3.0804 no . 1_545
C28 H3 3.3724 no . 2_666
C28 H42 3.4297 no . 1_655
C29 H42 3.5007 no . 1_655
C31 H33 3.4301 no . 2_667
C32 H33 3.0168 no . 2_667
C33 H16 3.4419 no . 2_567
C33 H32 3.1545 no . 2_667
C33 H33 3.3427 no . 2_667
C34 H16 3.5276 no . 2_567
C34 H32 3.3927 no . 2_667
C35 H15 3.4114 no . 2_567
C35 H35 3.5331 no . 2_567
C37 H34 3.1638 no . 2_567
C38 H34 3.0660 no . 2_567
C38 H35 2.9562 no . 2_567
C39 H34 2.9464 no . 2_567
C39 H35 3.2145 no . 2_567
C40 H34 2.9366 no . 2_567
C41 H2 3.5771 no . 2_566
C41 H34 3.0270 no . 2_567
C42 H3 3.5757 no . 2_566
C42 H29 3.3876 no . 1_455
C42 H34 3.1516 no . 2_567
C43 H28 3.3572 no . 1_455
C43 H29 3.1525 no . 1_455
C44 H29 3.0936 no . 1_455
C44 H32 3.5090 no . 1_455
C45 H29 3.1980 no . 1_455
C45 H32 3.0195 no . 1_455
C46 H29 3.3370 no . 1_455
C46 H32 3.5741 no . 1_455
C47 H28 3.4560 no . 1_455
C47 H29 3.4076 no . 1_455
C48 H28 2.9339 no . 1_455
C48 H29 3.3132 no . 1_455
H2 C41 3.5771 no . 2_566
H2 H41 2.8078 no . 2_566
H3 Cl5 3.4760 no . 2_566
H3 C8 3.3219 no . 2_576
H3 C9 3.5989 no . 2_576
H3 C28 3.3724 no . 2_666
H3 C42 3.5757 no . 2_566
H3 H8 3.4089 no . 2_576
H3 H28 2.5383 no . 2_666
H3 H41 3.4243 no . 2_566
H3 H42 2.8849 no . 2_566
H4 Cl5 3.0908 no . 2_566
H4 C7 3.4244 no . 2_576
H4 C12 3.4333 no . 2_576
H4 C13 3.0957 no . 2_576
H4 C14 2.9712 no . 2_576
H4 C15 3.4842 no . 2_576
H4 H14 3.0892 no . 2_576
H4 H27 2.9170 no . 2_666
H4 H28 3.1083 no . 2_666
H5 C1 3.4736 no . 2_576
H5 C2 3.5699 no . 2_576
H5 C10 3.5329 no . 2_676
H5 C13 3.3111 no . 2_576
H5 C17 3.3592 no . 2_576
H5 C18 2.9814 no . 2_576
H5 H9 3.5776 no . 2_676
H5 H10 3.4124 no . 2_676
H5 H18 3.0580 no . 2_576
H5 H27 3.3378 no . 2_666
H8 Cl2 3.1241 no . 1_565
H8 C3 3.4799 no . 2_576
H8 C8 3.3427 no . 2_676
H8 C9 3.3825 no . 2_676
H8 H3 3.4089 no . 2_576
H9 Cl2 3.1274 no . 1_565
H9 C5 3.5826 no . 2_676
H9 C6 3.4620 no . 2_676
H9 C7 3.5354 no . 2_676
H9 C26 3.2815 no . 1_565
H9 C27 3.3521 no . 1_565
H9 H5 3.5776 no . 2_676
H9 H26 2.7677 no . 1_565
H9 H27 2.9018 no . 1_565
H10 Cl7 3.0687 no . 2_567
H10 C26 3.0677 no . 1_565
H10 C27 3.0804 no . 1_565
H10 H5 3.4124 no . 2_676
H10 H16 3.5484 no . 1_655
H10 H26 2.4952 no . 1_565
H10 H27 2.5069 no . 1_565
H11 Cl8 3.1580 no . 2_567
H11 C17 3.4976 no . 1_655
H11 H16 3.2933 no . 1_655
H11 H17 2.8921 no . 1_655
H14 Cl5 3.0768 no . 1_565
H14 Cl8 2.8966 no . 2_567
H14 H4 3.0892 no . 2_576
H14 H39 3.0922 no . .
H15 Cl5 3.3726 no . 1_565
H15 Cl6 3.1684 no . 1_565
H15 O4 3.2210 no . 2_567
H15 C35 3.4114 no . 2_567
H15 H35 3.4799 no . 2_567
H15 H39 3.5761 no . .
H16 Cl7 3.1127 no . 2_467
H16 C33 3.4419 no . 2_567
H16 C34 3.5276 no . 2_567
H16 H10 3.5484 no . 1_455
H16 H11 3.2933 no . 1_455
H17 Cl1 3.1486 no . 2_566
H17 Cl2 3.4910 no . 2_566
H17 Cl4 3.3880 no . 1_455
H17 O2 3.4724 no . 1_455
H17 C11 3.3066 no . 1_455
H17 H11 2.8921 no . 1_455
H17 H40 3.5588 no . .
H18 Cl1 3.1594 no . 2_566
H18 Cl2 3.5848 no . 2_566
H18 H5 3.0580 no . 2_576
H18 H40 3.3558 no . .
H26 Cl7 3.3651 no . 2_557
H26 C9 3.1353 no . 1_545
H26 C10 2.9898 no . 1_545
H26 H9 2.7677 no . 1_545
H26 H10 2.4952 no . 1_545
H27 C3 3.3367 no . 2_666
H27 C4 2.8550 no . 2_666
H27 C5 3.1279 no . 2_666
H27 C9 3.4061 no . 1_545
H27 C10 3.2143 no . 1_545
H27 H4 2.9170 no . 2_666
H27 H5 3.3378 no . 2_666
H27 H9 2.9018 no . 1_545
H27 H10 2.5069 no . 1_545
H28 Cl5 2.9864 no . 1_655
H28 C3 2.8270 no . 2_666
H28 C4 3.1510 no . 2_666
H28 C43 3.3572 no . 1_655
H28 C47 3.4560 no . 1_655
H28 C48 2.9339 no . 1_655
H28 H3 2.5383 no . 2_666
H28 H4 3.1083 no . 2_666
H28 H42 2.7945 no . 1_655
H29 C42 3.3876 no . 1_655
H29 C43 3.1525 no . 1_655
H29 C44 3.0936 no . 1_655
H29 C45 3.1980 no . 1_655
H29 C46 3.3370 no . 1_655
H29 C47 3.4076 no . 1_655
H29 C48 3.3132 no . 1_655
H29 H34 3.5961 no . 2_667
H29 H42 2.9483 no . 1_655
H32 Cl8 2.9223 no . 1_655
H32 C33 3.1545 no . 2_667
H32 C34 3.3927 no . 2_667
H32 C44 3.5090 no . 1_655
H32 C45 3.0195 no . 1_655
H32 C46 3.5741 no . 1_655
H32 H33 3.0666 no . 2_667
H32 H34 3.4642 no . 2_667
H33 Cl4 2.8597 no . 2_667
H33 Cl8 3.5710 no . 1_655
H33 C31 3.4301 no . 2_667
H33 C32 3.0168 no . 2_667
H33 C33 3.3427 no . 2_667
H33 H32 3.0666 no . 2_667
H33 H33 3.5735 no . 2_667
H34 C37 3.1638 no . 2_567
H34 C38 3.0660 no . 2_567
H34 C39 2.9464 no . 2_567
H34 C40 2.9366 no . 2_567
H34 C41 3.0270 no . 2_567
H34 C42 3.1516 no . 2_567
H34 H29 3.5961 no . 2_667
H34 H32 3.4642 no . 2_667
H34 H38 3.5942 no . 2_567
H34 H39 3.4205 no . 2_567
H34 H40 3.4121 no . 2_567
H34 H41 3.5322 no . 2_567
H35 C35 3.5331 no . 2_567
H35 C38 2.9562 no . 2_567
H35 C39 3.2145 no . 2_567
H35 H15 3.4799 no . 2_567
H35 H35 3.0083 no . 2_567
H35 H38 2.8253 no . 2_567
H35 H39 3.2569 no . 2_567
H38 Cl4 3.4288 no . .
H38 H34 3.5942 no . 2_567
H38 H35 2.8253 no . 2_567
H39 Cl4 3.4732 no . .
H39 Cl8 3.5679 no . 2_567
H39 O2 3.1847 no . .
H39 C13 3.2854 no . .
H39 C14 2.9651 no . .
H39 C15 3.2813 no . .
H39 C20 2.9976 no . .
H39 C21 3.1018 no . .
H39 H14 3.0922 no . .
H39 H15 3.5761 no . .
H39 H34 3.4205 no . 2_567
H39 H35 3.2569 no . 2_567
H40 Cl1 3.0998 no . 2_566
H40 C13 3.3920 no . .
H40 C17 3.2405 no . .
H40 C18 3.1046 no . .
H40 C19 3.3491 no . .
H40 C24 3.4697 no . .
H40 H17 3.5588 no . .
H40 H18 3.3558 no . .
H40 H34 3.4121 no . 2_567
H41 Cl1 3.5074 no . 2_566
H41 C2 3.4849 no . 2_566
H41 H2 2.8078 no . 2_566
H41 H3 3.4243 no . 2_566
H41 H34 3.5322 no . 2_567
H42 C28 3.4297 no . 1_455
H42 C29 3.5007 no . 1_455
H42 H3 2.8849 no . 2_566
H42 H28 2.7945 no . 1_455
H42 H29 2.9483 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2156262'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H9 As Cl4 O2 S2'
_chemical_formula_sum            'C20 H9 As Cl4 O2 S2'
_chemical_formula_weight         562.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         As1O2S2C20Cl4H9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8878(5)
_cell_length_b                   10.6388(4)
_cell_length_c                   12.0109(5)
_cell_angle_alpha                106.101(3)
_cell_angle_beta                 103.786(4)
_cell_angle_gamma                98.692(4)
_cell_volume                     1030.60(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.5380
_cell_measurement_theta_min      3.1910
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.2521
2 0 -1 0.2618
0 0 1 0.0917
0 1 -2 0.1442
0 1 0 0.2695
0 1 -1 0.2105
0 -1 0 0.2299
0 0 -1 0.1478

_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.24
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 0.0000 1.0000 -0.1529 -0.0510 -0.0176
2.0000 -0.0000 -1.0000 0.1529 0.0510 0.0176
0.0000 0.0000 1.0000 0.0138 -0.0623 0.0082
-0.0000 1.0000 -2.0000 -0.0224 0.1109 0.0534
-0.0000 1.0000 -0.0000 0.0051 -0.0137 0.0698
-0.0000 1.0000 -1.0000 -0.0087 0.0486 0.0616
0.0000 -1.0000 0.0000 -0.0051 0.0137 -0.0698
-0.0000 -0.0000 -1.0000 -0.0138 0.0623 -0.0082

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  34.00   1.00    1.00    --   30.00  54.00 -30.00  104
  2  ω    -73.00 -48.00   1.00    1.00    --   30.00  54.00  90.00   25
  3  ω      8.00  34.00   1.00    1.00    --   30.00  54.00  90.00   26
  4  ω    -74.00 109.00   1.00    1.00    --   30.00  54.00-150.00  183
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0833101000
_diffrn_orient_matrix_UB_12      0.0050864000
_diffrn_orient_matrix_UB_13      0.0137534000
_diffrn_orient_matrix_UB_21      -0.0056470000
_diffrn_orient_matrix_UB_22      -0.0137193000
_diffrn_orient_matrix_UB_23      -0.0623034000
_diffrn_orient_matrix_UB_31      0.0129200000
_diffrn_orient_matrix_UB_32      0.0698374000
_diffrn_orient_matrix_UB_33      0.0082118000
_diffrn_oxdiff_digest_frames     
;
01b26f939902f9f2211962863dfa2f24e50033816a1
;
_diffrn_oxdiff_digest_hkl        
;
01bd6063c8e58f59ec6f28c58d2ee83585b1a2
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3834
_reflns_number_total             4195
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+0.1649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0624
_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:
 C3(H3), C10(H10), C4(H4), C21(H21), C9(H9), C25(H25), C24(H24), C23(H23),
 C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.42403(2) 0.41691(2) 0.67253(2) 0.01110(7) Uani 1 1 d . . . . .
Cl28 Cl 0.28760(6) -0.02159(5) 0.13055(4) 0.01713(12) Uani 1 1 d . . . . .
Cl29 Cl 0.54372(7) 0.05446(5) 0.38398(5) 0.01875(12) Uani 1 1 d . . . . .
S5 S 0.51201(6) 0.78084(5) 0.97531(5) 0.01588(12) Uani 1 1 d . . . . .
Cl27 Cl 0.06694(6) 0.17337(5) 0.08335(5) 0.01969(12) Uani 1 1 d . . . . .
S8 S 0.77343(6) 0.54321(5) 1.02639(5) 0.01616(12) Uani 1 1 d . . . . .
Cl26 Cl 0.09041(6) 0.43655(5) 0.29704(5) 0.01778(12) Uani 1 1 d . . . . .
O12 O 0.51287(17) 0.30393(14) 0.56685(12) 0.0144(3) Uani 1 1 d . . . . .
O19 O 0.33164(17) 0.45879(14) 0.53061(12) 0.0137(3) Uani 1 1 d . . . . .
C6 C 0.5256(2) 0.6310(2) 0.88234(18) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.5996(2) 0.4218(2) 0.80694(18) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.6237(2) 0.5371(2) 0.90301(18) 0.0137(4) Uani 1 1 d . . . . .
C13 C 0.4194(2) 0.2690(2) 0.45144(18) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.4191(2) 0.5957(2) 0.76832(18) 0.0126(4) Uani 1 1 d . . . . .
C16 C 0.2048(2) 0.2122(2) 0.22381(18) 0.0135(4) Uani 1 1 d . . . . .
C14 C 0.4149(2) 0.1561(2) 0.35814(19) 0.0132(4) Uani 1 1 d . . . . .
C15 C 0.3043(3) 0.1267(2) 0.24362(19) 0.0140(4) Uani 1 1 d . . . . .
C18 C 0.3185(2) 0.3551(2) 0.43149(18) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.3265(3) 0.6906(2) 0.75544(19) 0.0158(4) Uani 1 1 d . . . . .
H3 H 0.249758 0.682202 0.684299 0.019 Uiso 1 1 calc R . . . .
C20 C 0.2399(3) 0.2916(2) 0.66745(18) 0.0144(4) Uani 1 1 d . . . . .
C10 C 0.7039(3) 0.3383(2) 0.83210(19) 0.0158(4) Uani 1 1 d . . . . .
H10 H 0.704110 0.257465 0.776773 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3638(3) 0.7963(2) 0.8604(2) 0.0177(5) Uani 1 1 d . . . . .
H4 H 0.315000 0.868369 0.869171 0.021 Uiso 1 1 calc R . . . .
C17 C 0.2125(2) 0.3284(2) 0.31784(19) 0.0132(4) Uani 1 1 d . . . . .
C21 C 0.2594(3) 0.1888(2) 0.7173(2) 0.0195(5) Uani 1 1 d . . . . .
H21 H 0.360832 0.180196 0.752550 0.023 Uiso 1 1 calc R . . . .
C9 C 0.8037(3) 0.3910(2) 0.9474(2) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.879878 0.349699 0.980114 0.021 Uiso 1 1 calc R . . . .
C25 C 0.0883(3) 0.3054(2) 0.6158(2) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.075932 0.373800 0.582596 0.023 Uiso 1 1 calc R . . . .
C24 C -0.0445(3) 0.2164(2) 0.6140(2) 0.0266(5) Uani 1 1 d . . . . .
H24 H -0.146099 0.225942 0.580333 0.032 Uiso 1 1 calc R . . . .
C23 C -0.0261(3) 0.1136(2) 0.6622(2) 0.0308(6) Uani 1 1 d . . . . .
H23 H -0.115370 0.053743 0.660055 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1254(3) 0.0996(2) 0.7136(2) 0.0297(6) Uani 1 1 d . . . . .
H22 H 0.137062 0.030248 0.745695 0.036 Uiso 1 1 calc R . . . .


_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 O12 1.8968(14) . ?
As1 O19 1.9087(14) . ?
As1 C11 1.942(2) . ?
As1 C2 1.944(2) . ?
As1 C20 1.925(2) . ?
Cl28 C15 1.732(2) . ?
Cl29 C14 1.722(2) . ?
S5 C6 1.715(2) . ?
S5 C4 1.729(2) . ?
Cl27 C16 1.730(2) . ?
S8 C7 1.718(2) . ?
S8 C9 1.731(2) . ?
Cl26 C17 1.724(2) . ?
O12 C13 1.350(2) . ?
O19 C18 1.347(2) . ?
C6 C7 1.455(3) . ?
C6 C2 1.379(3) . ?
C11 C7 1.379(3) . ?
C11 C10 1.415(3) . ?
C13 C14 1.385(3) . ?
C13 C18 1.402(3) . ?
C2 C3 1.413(3) . ?
C16 C15 1.389(3) . ?
C16 C17 1.404(3) . ?
C14 C15 1.407(3) . ?
C18 C17 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(3) . ?
C20 C21 1.399(3) . ?
C20 C25 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.361(3) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C9 H9 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(4) . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 As1 O19 83.04(6) . . ?
O12 As1 C11 88.09(7) . . ?
O12 As1 C2 149.98(8) . . ?
O12 As1 C20 101.42(7) . . ?
O19 As1 C11 154.06(8) . . ?
O19 As1 C2 88.05(7) . . ?
O19 As1 C20 97.84(8) . . ?
C11 As1 C2 87.58(9) . . ?
C20 As1 C11 107.81(9) . . ?
C20 As1 C2 108.19(8) . . ?
C6 S5 C4 91.38(11) . . ?
C7 S8 C9 91.11(11) . . ?
C13 O12 As1 109.62(12) . . ?
C18 O19 As1 109.29(12) . . ?
C7 C6 S5 132.17(16) . . ?
C2 C6 S5 111.24(16) . . ?
C2 C6 C7 116.57(18) . . ?
C7 C11 As1 109.45(15) . . ?
C7 C11 C10 113.41(18) . . ?
C10 C11 As1 137.12(16) . . ?
C6 C7 S8 132.07(16) . . ?
C11 C7 S8 111.26(16) . . ?
C11 C7 C6 116.63(18) . . ?
O12 C13 C14 124.79(19) . . ?
O12 C13 C18 114.52(17) . . ?
C14 C13 C18 120.65(18) . . ?
C6 C2 As1 109.38(15) . . ?
C6 C2 C3 113.41(18) . . ?
C3 C2 As1 136.87(16) . . ?
C15 C16 Cl27 119.83(16) . . ?
C15 C16 C17 120.50(18) . . ?
C17 C16 Cl27 119.65(16) . . ?
C13 C14 Cl29 119.74(16) . . ?
C13 C14 C15 118.98(19) . . ?
C15 C14 Cl29 121.28(16) . . ?
C16 C15 Cl28 120.68(16) . . ?
C16 C15 C14 120.30(18) . . ?
C14 C15 Cl28 118.94(16) . . ?
O19 C18 C13 114.57(18) . . ?
O19 C18 C17 124.92(19) . . ?
C17 C18 C13 120.48(19) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 C2 111.61(19) . . ?
C4 C3 H3 124.2 . . ?
C21 C20 As1 119.91(16) . . ?
C25 C20 As1 119.61(16) . . ?
C25 C20 C21 120.5(2) . . ?
C11 C10 H10 124.2 . . ?
C9 C10 C11 111.54(19) . . ?
C9 C10 H10 124.2 . . ?
S5 C4 H4 123.8 . . ?
C3 C4 S5 112.36(17) . . ?
C3 C4 H4 123.8 . . ?
C16 C17 Cl26 121.87(15) . . ?
C18 C17 Cl26 119.07(16) . . ?
C18 C17 C16 119.04(19) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
S8 C9 H9 123.7 . . ?
C10 C9 S8 112.67(17) . . ?
C10 C9 H9 123.7 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 O12 C13 C14 -156.98(17) . . . . ?
As1 O12 C13 C18 20.8(2) . . . . ?
As1 O19 C18 C13 -21.0(2) . . . . ?
As1 O19 C18 C17 157.11(17) . . . . ?
As1 C11 C7 S8 177.82(10) . . . . ?
As1 C11 C7 C6 -4.0(2) . . . . ?
As1 C11 C10 C9 -177.24(18) . . . . ?
As1 C2 C3 C4 172.03(17) . . . . ?
As1 C20 C21 C22 179.61(17) . . . . ?
As1 C20 C25 C24 -178.88(17) . . . . ?
Cl29 C14 C15 Cl28 5.1(2) . . . . ?
Cl29 C14 C15 C16 -178.05(16) . . . . ?
S5 C6 C7 S8 -4.3(3) . . . . ?
S5 C6 C7 C11 177.95(17) . . . . ?
S5 C6 C2 As1 -174.06(10) . . . . ?
S5 C6 C2 C3 0.4(2) . . . . ?
Cl27 C16 C15 Cl28 -2.1(3) . . . . ?
Cl27 C16 C15 C14 -178.89(16) . . . . ?
Cl27 C16 C17 Cl26 -1.2(3) . . . . ?
Cl27 C16 C17 C18 177.04(16) . . . . ?
O12 C13 C14 Cl29 -4.0(3) . . . . ?
O12 C13 C14 C15 175.87(19) . . . . ?
O12 C13 C18 O19 0.2(3) . . . . ?
O12 C13 C18 C17 -177.95(18) . . . . ?
O19 As1 O12 C13 -25.63(13) . . . . ?
O19 C18 C17 Cl26 2.0(3) . . . . ?
O19 C18 C17 C16 -176.33(19) . . . . ?
C6 S5 C4 C3 0.10(17) . . . . ?
C6 C2 C3 C4 -0.4(3) . . . . ?
C11 As1 O12 C13 178.79(14) . . . . ?
C11 C10 C9 S8 -0.5(2) . . . . ?
C7 S8 C9 C10 0.03(17) . . . . ?
C7 C6 C2 As1 4.7(2) . . . . ?
C7 C6 C2 C3 179.16(17) . . . . ?
C7 C11 C10 C9 0.8(3) . . . . ?
C13 C14 C15 Cl28 -174.83(16) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C13 C18 C17 Cl26 179.95(16) . . . . ?
C13 C18 C17 C16 1.7(3) . . . . ?
C2 As1 O12 C13 -99.40(18) . . . . ?
C2 C6 C7 S8 177.24(17) . . . . ?
C2 C6 C7 C11 -0.5(3) . . . . ?
C2 C3 C4 S5 0.1(2) . . . . ?
C14 C13 C18 O19 178.12(18) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C15 C16 C17 Cl26 -179.64(16) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C18 C13 C14 Cl29 178.30(16) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
C20 As1 O12 C13 71.00(14) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C20 C25 C24 C23 -0.7(3) . . . . ?
C10 C11 C7 S8 -0.8(2) . . . . ?
C10 C11 C7 C6 177.41(18) . . . . ?
C4 S5 C6 C7 -178.8(2) . . . . ?
C4 S5 C6 C2 -0.29(17) . . . . ?
C17 C16 C15 Cl28 176.36(16) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
C9 S8 C7 C6 -177.4(2) . . . . ?
C9 S8 C7 C11 0.42(17) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2156258'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-11-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H11 As Cl4 F6 O2'
_chemical_formula_sum            'C26 H11 As Cl4 F6 O2'
_chemical_formula_weight         686.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H11As1O2F6Cl4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7605(2)
_cell_length_b                   9.4518(2)
_cell_length_c                   16.2259(3)
_cell_angle_alpha                105.744(2)
_cell_angle_beta                 99.000(2)
_cell_angle_gamma                99.061(2)
_cell_volume                     1248.65(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.4490
_cell_measurement_theta_min      2.9680
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0912
0 0 1 0.0586
0 1 -1 0.1660
0 -1 1 0.1456
2 0 -1 0.3205
-2 0 1 0.3072

_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -0.0001 -1.0014 -0.0325 0.0333 -0.0008
-0.0005 0.0001 1.0014 0.0325 -0.0333 0.0008
0.0002 1.0015 -1.0015 -0.0689 -0.0364 -0.0148
-0.0002 -1.0015 1.0015 0.0689 0.0364 0.0148
2.0039 0.0002 -1.0003 -0.0500 -0.0290 0.1542
-2.0039 -0.0002 1.0003 0.0500 0.0290 -0.1542

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0327
_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       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 112.00   0.40    1.00    --   30.00  54.00 150.00  460
  2  ω    -64.00 -36.00   0.40    1.00    --   30.00  54.00   0.00   70
  3  ω     38.00 118.00   0.40    1.00    --   30.00  54.00   0.00  200
  4  ω      2.00  34.00   0.40    1.00    --   30.00  54.00 -90.00   80
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087701000
_diffrn_orient_matrix_UB_12      -0.0363671000
_diffrn_orient_matrix_UB_13      0.0324139000
_diffrn_orient_matrix_UB_21      -0.0310639000
_diffrn_orient_matrix_UB_22      -0.0696062000
_diffrn_orient_matrix_UB_23      -0.0332582000
_diffrn_orient_matrix_UB_31      0.0773886000
_diffrn_orient_matrix_UB_32      -0.0138878000
_diffrn_orient_matrix_UB_33      0.0008690000
_diffrn_oxdiff_digest_frames     
;
01a61eb7b80ec8d907245a5370928fada200810c283
;
_diffrn_oxdiff_digest_hkl        
;
0137ec8d06e409e3fbb10c9887e0a663a9833d
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4659
_reflns_number_total             5106
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.067
_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     352
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0258
_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)+(0.0323P)²+0.3654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0670
_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:
 C20(H20), C11(H11), C2(H2), C24(H24), C3(H3), C10(H10), C9(H9), C22(H22),
 C8(H8), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.51136(2) 0.13810(2) 0.77935(2) 0.01394(7) Uani 1 1 d . . . . .
Cl4 Cl 0.09391(5) 0.42913(5) 0.81449(3) 0.02036(11) Uani 1 1 d . . . . .
Cl1 Cl 0.82123(5) 0.61941(5) 0.97267(3) 0.01938(11) Uani 1 1 d . . . . .
Cl2 Cl 0.60416(6) 0.85919(5) 1.01319(3) 0.02216(12) Uani 1 1 d . . . . .
Cl3 Cl 0.24122(6) 0.76234(6) 0.93413(4) 0.02323(12) Uani 1 1 d . . . . .
F3 F 0.87577(15) 0.08226(16) 0.47929(8) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.63320(16) 0.31583(15) 0.86256(9) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.34087(15) 0.23825(15) 0.79426(9) 0.0168(3) Uani 1 1 d . . . . .
F1 F 0.99340(15) 0.17846(19) 0.61461(9) 0.0390(4) Uani 1 1 d . . . . .
F2 F 0.94660(16) 0.32221(16) 0.53489(10) 0.0386(4) Uani 1 1 d . . . . .
F5 F 0.27088(17) 0.38584(19) 0.52818(10) 0.0415(4) Uani 1 1 d . . . . .
F4 F 0.39759(17) 0.3441(2) 0.42585(10) 0.0472(4) Uani 1 1 d . . . . .
F6 F 0.2275(2) 0.16614(18) 0.43825(12) 0.0590(5) Uani 1 1 d . . . . .
C15 C 0.5226(2) 0.6769(2) 0.94803(13) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.3612(2) 0.6343(2) 0.91252(13) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.6198(2) 0.5728(2) 0.93095(13) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.3608(2) -0.0529(2) 0.74290(13) 0.0166(4) Uani 1 1 d . . . . .
C17 C 0.2938(2) 0.4862(2) 0.85891(13) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.3907(2) 0.3842(2) 0.84255(13) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.4420(2) -0.1689(2) 0.74444(13) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.6748(2) 0.0342(2) 0.81119(13) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.5525(2) 0.4268(2) 0.87935(13) 0.0153(4) Uani 1 1 d . . . . .
C6 C 0.6146(2) -0.1214(2) 0.78260(13) 0.0171(4) Uani 1 1 d . . . . .
C20 C 0.6987(2) 0.1727(2) 0.65193(13) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.778383 0.148314 0.689307 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1987(2) -0.0818(2) 0.71237(14) 0.0199(4) Uani 1 1 d . . . . .
H11 H 0.145126 -0.001785 0.712815 0.024 Uiso 1 1 calc R . . . .
C19 C 0.5508(2) 0.1789(2) 0.67294(13) 0.0149(4) Uani 1 1 d . . . . .
C21 C 0.7282(2) 0.2022(2) 0.57628(13) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.4668(2) 0.2447(2) 0.54229(13) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.8331(2) 0.0947(2) 0.85148(14) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.871911 0.200466 0.871310 0.025 Uiso 1 1 calc R . . . .
C24 C 0.4342(2) 0.2148(2) 0.61814(13) 0.0175(4) Uani 1 1 d . . . . .
H24 H 0.333456 0.218918 0.632227 0.021 Uiso 1 1 calc R . . . .
C3 C 0.9332(3) -0.0024(3) 0.86217(15) 0.0242(5) Uani 1 1 d . . . . .
H3 H 1.041329 0.037094 0.889863 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1162(2) -0.2307(2) 0.68103(14) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.004838 -0.252839 0.660368 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1957(3) -0.3470(2) 0.67981(14) 0.0229(5) Uani 1 1 d . . . . .
H9 H 0.138282 -0.448217 0.656977 0.028 Uiso 1 1 calc R . . . .
C22 C 0.6131(2) 0.2379(2) 0.52056(14) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.634285 0.257379 0.468556 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3580(3) -0.3177(2) 0.71151(14) 0.0213(4) Uani 1 1 d . . . . .
H8 H 0.411214 -0.398089 0.710756 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8754(3) -0.1575(2) 0.83234(15) 0.0239(5) Uani 1 1 d . . . . .
H4 H 0.944948 -0.223134 0.838921 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7172(3) -0.2168(2) 0.79312(14) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.678759 -0.322610 0.773427 0.026 Uiso 1 1 calc R . . . .
C25 C 0.8865(2) 0.1959(3) 0.55158(14) 0.0247(5) Uani 1 1 d . . . . .
C26 C 0.3409(3) 0.2840(3) 0.48357(15) 0.0236(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O1 1.8809(13) . ?
As1 O2 1.9025(13) . ?
As1 C12 1.9432(19) . ?
As1 C1 1.941(2) . ?
As1 C19 1.938(2) . ?
Cl4 C17 1.7244(19) . ?
Cl1 C14 1.7276(19) . ?
Cl2 C15 1.7275(19) . ?
Cl3 C16 1.725(2) . ?
F3 C25 1.337(3) . ?
O1 C13 1.347(2) . ?
O2 C18 1.350(2) . ?
F1 C25 1.338(3) . ?
F2 C25 1.341(3) . ?
F5 C26 1.331(3) . ?
F4 C26 1.338(3) . ?
F6 C26 1.322(3) . ?
C15 C16 1.391(3) . ?
C15 C14 1.400(3) . ?
C16 C17 1.409(3) . ?
C14 C13 1.384(3) . ?
C12 C7 1.402(3) . ?
C12 C11 1.386(3) . ?
C17 C18 1.382(3) . ?
C18 C13 1.398(3) . ?
C7 C6 1.487(3) . ?
C7 C8 1.395(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.393(3) . ?
C6 C5 1.393(3) . ?
C20 C19 1.396(3) . ?
C20 C21 1.384(3) . ?
C11 C10 1.392(3) . ?
C19 C24 1.392(3) . ?
C21 C22 1.392(3) . ?
C21 C25 1.508(3) . ?
C23 C24 1.396(3) . ?
C23 C22 1.388(3) . ?
C23 C26 1.502(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.394(3) . ?
C10 C9 1.389(3) . ?
C9 C8 1.391(3) . ?
C4 C5 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 O2 83.96(6) . . ?
O1 As1 C12 153.78(8) . . ?
O1 As1 C1 88.46(7) . . ?
O1 As1 C19 99.62(7) . . ?
O2 As1 C12 88.88(7) . . ?
O2 As1 C1 156.60(7) . . ?
O2 As1 C19 98.23(7) . . ?
C1 As1 C12 88.24(8) . . ?
C19 As1 C12 106.37(8) . . ?
C19 As1 C1 104.86(8) . . ?
C13 O1 As1 112.81(12) . . ?
C18 O2 As1 112.36(12) . . ?
C16 C15 Cl2 119.98(15) . . ?
C16 C15 C14 120.31(17) . . ?
C14 C15 Cl2 119.71(15) . . ?
C15 C16 Cl3 120.29(15) . . ?
C15 C16 C17 120.38(17) . . ?
C17 C16 Cl3 119.33(15) . . ?
C15 C14 Cl1 122.39(15) . . ?
C13 C14 Cl1 118.59(15) . . ?
C13 C14 C15 119.01(18) . . ?
C7 C12 As1 109.47(14) . . ?
C11 C12 As1 128.56(16) . . ?
C11 C12 C7 121.78(19) . . ?
C16 C17 Cl4 121.61(15) . . ?
C18 C17 Cl4 119.51(15) . . ?
C18 C17 C16 118.88(18) . . ?
O2 C18 C17 124.86(18) . . ?
O2 C18 C13 114.53(17) . . ?
C17 C18 C13 120.56(18) . . ?
C12 C7 C6 116.07(17) . . ?
C8 C7 C12 118.99(19) . . ?
C8 C7 C6 124.94(19) . . ?
C6 C1 As1 109.95(14) . . ?
C2 C1 As1 128.48(15) . . ?
C2 C1 C6 121.47(19) . . ?
O1 C13 C14 124.00(18) . . ?
O1 C13 C18 115.15(17) . . ?
C14 C13 C18 120.83(18) . . ?
C1 C6 C7 115.36(18) . . ?
C5 C6 C7 125.86(18) . . ?
C5 C6 C1 118.77(19) . . ?
C21 C20 C19 119.53(19) . . ?
C12 C11 C10 118.5(2) . . ?
C20 C19 As1 119.06(15) . . ?
C24 C19 As1 120.80(15) . . ?
C24 C19 C20 120.13(19) . . ?
C20 C21 C22 121.19(18) . . ?
C20 C21 C25 120.84(19) . . ?
C22 C21 C25 117.98(19) . . ?
C24 C23 C26 119.21(18) . . ?
C22 C23 C24 120.90(19) . . ?
C22 C23 C26 119.89(19) . . ?
C3 C2 C1 118.86(19) . . ?
C19 C24 C23 119.41(18) . . ?
C2 C3 C4 120.2(2) . . ?
C9 C10 C11 120.34(19) . . ?
C10 C9 C8 121.01(19) . . ?
C23 C22 C21 118.8(2) . . ?
C9 C8 C7 119.3(2) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 C6 120.10(19) . . ?
F3 C25 F1 106.97(18) . . ?
F3 C25 F2 106.65(18) . . ?
F3 C25 C21 111.84(17) . . ?
F1 C25 F2 107.21(18) . . ?
F1 C25 C21 112.70(18) . . ?
F2 C25 C21 111.13(19) . . ?
F5 C26 F4 105.30(18) . . ?
F5 C26 C23 112.23(19) . . ?
F4 C26 C23 112.78(18) . . ?
F6 C26 F5 106.50(18) . . ?
F6 C26 F4 107.1(2) . . ?
F6 C26 C23 112.45(18) . . ?

_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2156261'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H13 Cl4 O2 Sb'
_chemical_formula_sum            'C24 H13 Cl4 O2 Sb'
_chemical_formula_weight         596.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   21.6414(7)
_cell_length_b                   16.1963(6)
_cell_length_c                   25.8430(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.869(3)
_cell_angle_gamma                90
_cell_volume                     8993.2(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.9840
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 3 36 0.0146
7 -3 -36 0.0801
-26 11 -5 0.1005
8 2 34 0.0166
-15 -20 4 0.0685
16 19 5 0.1296
-8 -2 -34 0.0932
0 9 -34 0.1205
18 -8 24 0.0570

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.2565 2.9286 35.8499 -0.0000 -0.4472 0.8944
7.2565 -2.9286 -35.8499 0.0000 0.4472 -0.8944
-25.7216 10.9682 -5.1169 -0.0000 -0.9070 -0.4211
7.7813 1.6882 33.7745 -0.1961 -0.0000 0.9806
-14.8088 -19.9418 3.5328 0.9989 -0.0000 0.0476
15.7422 19.0002 5.1563 -0.9796 0.0000 0.2009
-7.9696 -1.9608 -33.6526 0.2095 0.0000 -0.9778
0.2271 8.5684 -33.5463 -0.3243 0.0000 -0.9459
17.6362 -7.6134 24.4423 0.0000 0.5145 0.8575

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 111.00   0.20   10.00    --   30.00  54.00 -60.00  920
  2  ω      4.00  34.00   0.20   10.00    --   30.00  54.00-150.00  150
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162063000
_diffrn_orient_matrix_UB_12      -0.0380843000
_diffrn_orient_matrix_UB_13      -0.0001692000
_diffrn_orient_matrix_UB_21      0.0272714000
_diffrn_orient_matrix_UB_22      -0.0211773000
_diffrn_orient_matrix_UB_23      -0.0052245000
_diffrn_orient_matrix_UB_31      0.0091176000
_diffrn_orient_matrix_UB_32      -0.0043462000
_diffrn_orient_matrix_UB_33      0.0271498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6988
_reflns_number_total             9183
_reflns_odcompleteness_completeness 99.86
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.002
_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)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0740
_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:
 C33(H33), C36(H36), C42(H42), C5(H5), C34(H34), C41(H41), C35(H35), C29(H29),
 C2(H2), C9(H9), C12(H12), C26(H26), C3(H3), C40(H40), C38(H38), C28(H28),
 C14(H14), C11(H11), C10(H10), C18(H18), C27(H27), C39(H39), C16(H16), C15(H15),
  C17(H17), C4(H4)
;
_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 0.42786(2) 0.58716(2) 0.35066(2) 0.03873(7) Uani 1 1 d . . . . .
Sb2 Sb 0.11549(2) 0.57678(2) 0.45275(2) 0.04025(7) Uani 1 1 d . . . . .
Cl4 Cl 0.20030(4) 0.54907(5) 0.30336(4) 0.0673(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13242(4) 0.71526(6) 0.26893(4) 0.0685(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35488(5) 0.87181(5) 0.29569(4) 0.0675(3) Uani 1 1 d . . . . .
Cl2 Cl 0.21087(5) 0.87707(6) 0.26291(4) 0.0700(3) Uani 1 1 d . . . . .
Cl8 Cl 0.26612(5) 0.45349(7) 0.59434(4) 0.0786(3) Uani 1 1 d . . . . .
Cl5 Cl 0.21719(6) 0.35161(6) 0.36074(4) 0.0813(3) Uani 1 1 d . . . . .
Cl7 Cl 0.34819(5) 0.31521(7) 0.55178(5) 0.0925(4) Uani 1 1 d . . . . .
Cl6 Cl 0.32392(6) 0.26442(6) 0.43389(5) 0.0945(4) Uani 1 1 d . . . . .
O2 O 0.33537(10) 0.56873(11) 0.33092(9) 0.0453(5) Uani 1 1 d . . . . .
O1 O 0.40071(9) 0.70476(12) 0.32917(8) 0.0458(5) Uani 1 1 d . . . . .
O4 O 0.15118(10) 0.48092(13) 0.41506(8) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.17328(10) 0.52398(13) 0.51281(8) 0.0495(5) Uani 1 1 d . . . . .
C19 C 0.33929(14) 0.71109(18) 0.31488(11) 0.0392(7) Uani 1 1 d . . . . .
C20 C 0.30431(14) 0.63863(17) 0.31647(11) 0.0381(7) Uani 1 1 d . . . . .
C7 C 0.51464(14) 0.6088(2) 0.32380(11) 0.0423(7) Uani 1 1 d . . . . .
C13 C 0.43516(14) 0.59568(17) 0.43198(12) 0.0400(7) Uani 1 1 d . . . . .
C22 C 0.21169(14) 0.71389(19) 0.28545(12) 0.0432(7) Uani 1 1 d . . . . .
C37 C 0.17305(14) 0.67516(18) 0.43625(11) 0.0407(7) Uani 1 1 d . . . . .
C33 C -0.05400(15) 0.63007(18) 0.51372(14) 0.0492(8) Uani 1 1 d . . . . .
H33 H -0.095046 0.633966 0.498450 0.059 Uiso 1 1 calc R U . . .
C1 C 0.44737(14) 0.46204(18) 0.33525(12) 0.0427(7) Uani 1 1 d . . . . .
C6 C 0.50727(15) 0.45608(19) 0.32067(11) 0.0449(8) Uani 1 1 d . . . . .
C43 C 0.20919(14) 0.46420(18) 0.49659(13) 0.0451(8) Uani 1 1 d . . . . .
C21 C 0.24121(14) 0.63993(18) 0.30147(12) 0.0409(7) Uani 1 1 d . . . . .
C23 C 0.24636(15) 0.78522(19) 0.28347(12) 0.0446(8) Uani 1 1 d . . . . .
C25 C 0.03271(14) 0.57407(18) 0.39986(12) 0.0427(7) Uani 1 1 d . . . . .
C44 C 0.19755(14) 0.44055(18) 0.44437(13) 0.0408(7) Uani 1 1 d . . . . .
C32 C -0.00716(14) 0.61002(17) 0.48311(13) 0.0410(7) Uani 1 1 d . . . . .
C8 C 0.54245(14) 0.5336(2) 0.31383(11) 0.0448(8) Uani 1 1 d . . . . .
C24 C 0.31039(15) 0.78403(17) 0.29791(12) 0.0418(7) Uani 1 1 d . . . . .
C36 C 0.06774(15) 0.61961(19) 0.56061(13) 0.0484(8) Uani 1 1 d . . . . .
H36 H 0.108639 0.615881 0.576243 0.058 Uiso 1 1 calc R U . . .
C31 C 0.05373(14) 0.60586(18) 0.50759(13) 0.0425(7) Uani 1 1 d . . . . .
C42 C 0.23721(15) 0.6670(2) 0.44469(13) 0.0511(8) Uani 1 1 d . . . . .
H42 H 0.255098 0.617703 0.457342 0.061 Uiso 1 1 calc R U . . .
C30 C -0.01868(14) 0.59217(17) 0.42590(13) 0.0422(7) Uani 1 1 d . . . . .
C5 C 0.53165(18) 0.3772(2) 0.31438(13) 0.0580(9) Uani 1 1 d . . . . .
H5 H 0.571013 0.371108 0.303842 0.070 Uiso 1 1 calc R U . . .
C34 C -0.03983(16) 0.64408(19) 0.56627(14) 0.0545(9) Uani 1 1 d . . . . .
H34 H -0.071608 0.657284 0.586070 0.065 Uiso 1 1 calc R U . . .
C41 C 0.27435(16) 0.7328(2) 0.43418(13) 0.0582(9) Uani 1 1 d . . . . .
H41 H 0.317426 0.727405 0.439501 0.070 Uiso 1 1 calc R U . . .
C48 C 0.25468(16) 0.4247(2) 0.52989(15) 0.0535(9) Uani 1 1 d . . . . .
C35 C 0.02035(17) 0.6390(2) 0.59020(14) 0.0543(9) Uani 1 1 d . . . . .
H35 H 0.029145 0.648407 0.625817 0.065 Uiso 1 1 calc R U . . .
C29 C -0.07738(15) 0.59063(18) 0.39761(14) 0.0498(8) Uani 1 1 d . . . . .
H29 H -0.112294 0.601638 0.414234 0.060 Uiso 1 1 calc R U . . .
C2 C 0.41271(16) 0.3931(2) 0.34445(13) 0.0519(8) Uani 1 1 d . . . . .
H2 H 0.372944 0.398502 0.354265 0.062 Uiso 1 1 calc R U . . .
C45 C 0.23278(17) 0.37906(19) 0.42532(14) 0.0540(9) Uani 1 1 d . . . . .
C47 C 0.29051(16) 0.3630(2) 0.51002(17) 0.0598(10) Uani 1 1 d . . . . .
C9 C 0.60229(16) 0.5366(3) 0.29907(13) 0.0597(10) Uani 1 1 d . . . . .
H9 H 0.622529 0.487720 0.292508 0.072 Uiso 1 1 calc R U . . .
C12 C 0.54372(17) 0.6837(2) 0.31759(13) 0.0564(9) Uani 1 1 d . . . . .
H12 H 0.523755 0.733045 0.323589 0.068 Uiso 1 1 calc R U . . .
C26 C 0.02564(17) 0.5560(2) 0.34690(14) 0.0570(9) Uani 1 1 d . . . . .
H26 H 0.060132 0.544351 0.329886 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4385(2) 0.3155(2) 0.33872(14) 0.0635(10) Uani 1 1 d . . . . .
H3 H 0.416036 0.268329 0.344961 0.076 Uiso 1 1 calc R U . . .
C40 C 0.24823(18) 0.8059(2) 0.41594(14) 0.0584(9) Uani 1 1 d . . . . .
H40 H 0.273611 0.850019 0.409256 0.070 Uiso 1 1 calc R U . . .
C38 C 0.14696(16) 0.7480(2) 0.41728(14) 0.0575(9) Uani 1 1 d . . . . .
H38 H 0.103916 0.753100 0.410959 0.069 Uiso 1 1 calc R U . . .
C46 C 0.27957(17) 0.34077(19) 0.45825(18) 0.0615(10) Uani 1 1 d . . . . .
C28 C -0.08428(17) 0.5730(2) 0.34521(15) 0.0607(10) Uani 1 1 d . . . . .
H28 H -0.123862 0.572668 0.326674 0.073 Uiso 1 1 calc R U . . .
C14 C 0.47951(18) 0.6455(2) 0.45869(14) 0.0628(10) Uani 1 1 d . . . . .
H14 H 0.503703 0.679798 0.440418 0.075 Uiso 1 1 calc R U . . .
C11 C 0.60272(18) 0.6842(3) 0.30237(14) 0.0668(11) Uani 1 1 d . . . . .
H11 H 0.622711 0.734007 0.297759 0.080 Uiso 1 1 calc R U . . .
C10 C 0.63179(18) 0.6109(3) 0.29408(14) 0.0652(10) Uani 1 1 d . . . . .
H10 H 0.672063 0.611422 0.284936 0.078 Uiso 1 1 calc R U . . .
C18 C 0.39925(19) 0.5460(2) 0.45949(15) 0.0672(11) Uani 1 1 d . . . . .
H18 H 0.368617 0.512707 0.441890 0.081 Uiso 1 1 calc R U . . .
C27 C -0.03360(19) 0.5558(2) 0.31990(15) 0.0666(10) Uani 1 1 d . . . . .
H27 H -0.039037 0.543864 0.284439 0.080 Uiso 1 1 calc R U . . .
C39 C 0.18470(19) 0.8141(2) 0.40753(15) 0.0659(10) Uani 1 1 d . . . . .
H39 H 0.167004 0.863789 0.395327 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4529(2) 0.5950(3) 0.53894(15) 0.0728(12) Uani 1 1 d . . . . .
H16 H 0.458918 0.594608 0.575174 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4883(2) 0.6449(3) 0.51221(15) 0.0772(12) Uani 1 1 d . . . . .
H15 H 0.518434 0.678569 0.530106 0.093 Uiso 1 1 calc R U . . .
C17 C 0.4087(2) 0.5456(3) 0.51293(16) 0.0806(13) Uani 1 1 d . . . . .
H17 H 0.384704 0.511395 0.531500 0.097 Uiso 1 1 calc R U . . .
C4 C 0.49693(19) 0.3084(2) 0.32390(14) 0.0622(10) Uani 1 1 d . . . . .
H4 H 0.513637 0.256182 0.320165 0.075 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 O2 2.028(2) . ?
Sb1 O1 2.0503(19) . ?
Sb1 C7 2.108(3) . ?
Sb1 C13 2.093(3) . ?
Sb1 C1 2.117(3) . ?
Sb2 O4 2.034(2) . ?
Sb2 O3 2.059(2) . ?
Sb2 C37 2.098(3) . ?
Sb2 C25 2.120(3) . ?
Sb2 C31 2.114(3) . ?
Cl4 C21 1.721(3) . ?
Cl3 C22 1.718(3) . ?
Cl1 C24 1.722(3) . ?
Cl2 C23 1.728(3) . ?
Cl8 C48 1.719(4) . ?
Cl5 C45 1.721(4) . ?
Cl7 C47 1.732(4) . ?
Cl6 C46 1.730(3) . ?
O2 C20 1.346(3) . ?
O1 C19 1.340(3) . ?
O4 C44 1.352(3) . ?
O3 C43 1.340(3) . ?
C19 C20 1.400(4) . ?
C19 C24 1.383(4) . ?
C20 C21 1.374(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.386(4) . ?
C13 C14 1.375(4) . ?
C13 C18 1.374(4) . ?
C22 C21 1.397(4) . ?
C22 C23 1.382(4) . ?
C37 C42 1.386(4) . ?
C37 C38 1.373(4) . ?
C33 C32 1.396(4) . ?
C33 C34 1.375(5) . ?
C1 C6 1.396(4) . ?
C1 C2 1.381(4) . ?
C6 C8 1.489(4) . ?
C6 C5 1.399(4) . ?
C43 C44 1.396(4) . ?
C43 C48 1.384(4) . ?
C23 C24 1.391(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.390(5) . ?
C44 C45 1.380(4) . ?
C32 C31 1.393(4) . ?
C32 C30 1.498(4) . ?
C8 C9 1.394(4) . ?
C36 C31 1.385(4) . ?
C36 C35 1.386(4) . ?
C42 C41 1.380(4) . ?
C30 C29 1.388(4) . ?
C5 C4 1.382(5) . ?
C34 C35 1.376(5) . ?
C41 C40 1.372(5) . ?
C48 C47 1.400(5) . ?
C29 C28 1.375(5) . ?
C2 C3 1.390(5) . ?
C45 C46 1.388(5) . ?
C47 C46 1.378(5) . ?
C9 C10 1.375(5) . ?
C12 C11 1.380(5) . ?
C26 C27 1.384(5) . ?
C3 C4 1.369(5) . ?
C40 C39 1.372(5) . ?
C38 C39 1.387(5) . ?
C28 C27 1.371(5) . ?
C14 C15 1.373(5) . ?
C11 C10 1.373(5) . ?
C18 C17 1.372(5) . ?
C16 C15 1.357(6) . ?
C16 C17 1.363(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sb1 O1 79.99(8) . . ?
O2 Sb1 C7 146.42(10) . . ?
O2 Sb1 C13 102.48(10) . . ?
O2 Sb1 C1 91.42(10) . . ?
O1 Sb1 C7 89.67(10) . . ?
O1 Sb1 C13 101.28(10) . . ?
O1 Sb1 C1 153.54(10) . . ?
C7 Sb1 C1 83.77(12) . . ?
C13 Sb1 C7 110.88(12) . . ?
C13 Sb1 C1 105.02(11) . . ?
O4 Sb2 O3 79.21(8) . . ?
O4 Sb2 C37 102.34(10) . . ?
O4 Sb2 C25 90.88(10) . . ?
O4 Sb2 C31 142.93(10) . . ?
O3 Sb2 C37 98.44(10) . . ?
O3 Sb2 C25 150.19(10) . . ?
O3 Sb2 C31 87.87(10) . . ?
C37 Sb2 C25 111.18(11) . . ?
C37 Sb2 C31 113.92(11) . . ?
C31 Sb2 C25 83.31(12) . . ?
C20 O2 Sb1 113.02(17) . . ?
C19 O1 Sb1 112.86(17) . . ?
C44 O4 Sb2 113.58(18) . . ?
C43 O3 Sb2 112.76(19) . . ?
O1 C19 C20 116.7(3) . . ?
O1 C19 C24 123.3(3) . . ?
C24 C19 C20 120.0(3) . . ?
O2 C20 C19 117.3(3) . . ?
O2 C20 C21 122.5(3) . . ?
C21 C20 C19 120.1(3) . . ?
C8 C7 Sb1 109.7(2) . . ?
C12 C7 Sb1 128.2(2) . . ?
C12 C7 C8 122.1(3) . . ?
C14 C13 Sb1 120.5(2) . . ?
C18 C13 Sb1 120.1(2) . . ?
C18 C13 C14 119.2(3) . . ?
C21 C22 Cl3 119.5(2) . . ?
C23 C22 Cl3 120.7(2) . . ?
C23 C22 C21 119.8(3) . . ?
C42 C37 Sb2 120.3(2) . . ?
C38 C37 Sb2 119.8(2) . . ?
C38 C37 C42 120.0(3) . . ?
C34 C33 C32 120.4(3) . . ?
C6 C1 Sb1 109.2(2) . . ?
C2 C1 Sb1 128.1(2) . . ?
C2 C1 C6 122.1(3) . . ?
C1 C6 C8 118.6(3) . . ?
C1 C6 C5 118.0(3) . . ?
C5 C6 C8 123.4(3) . . ?
O3 C43 C44 117.2(3) . . ?
O3 C43 C48 122.4(3) . . ?
C48 C43 C44 120.5(3) . . ?
C20 C21 Cl4 118.4(2) . . ?
C20 C21 C22 120.0(3) . . ?
C22 C21 Cl4 121.5(2) . . ?
C22 C23 Cl2 120.5(2) . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 Cl2 119.1(3) . . ?
C30 C25 Sb2 110.2(2) . . ?
C26 C25 Sb2 128.6(2) . . ?
C26 C25 C30 121.2(3) . . ?
O4 C44 C43 116.4(3) . . ?
O4 C44 C45 123.6(3) . . ?
C45 C44 C43 119.9(3) . . ?
C33 C32 C30 123.9(3) . . ?
C31 C32 C33 117.7(3) . . ?
C31 C32 C30 118.4(3) . . ?
C7 C8 C6 118.4(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C6 124.5(3) . . ?
C19 C24 Cl1 118.8(2) . . ?
C19 C24 C23 119.7(3) . . ?
C23 C24 Cl1 121.5(2) . . ?
C31 C36 C35 119.5(3) . . ?
C32 C31 Sb2 110.2(2) . . ?
C36 C31 Sb2 128.1(2) . . ?
C36 C31 C32 121.6(3) . . ?
C41 C42 C37 119.5(3) . . ?
C25 C30 C32 117.9(3) . . ?
C29 C30 C25 118.2(3) . . ?
C29 C30 C32 123.9(3) . . ?
C4 C5 C6 119.6(3) . . ?
C33 C34 C35 121.4(3) . . ?
C40 C41 C42 120.5(3) . . ?
C43 C48 Cl8 119.1(3) . . ?
C43 C48 C47 119.1(4) . . ?
C47 C48 Cl8 121.8(3) . . ?
C34 C35 C36 119.2(3) . . ?
C28 C29 C30 120.5(3) . . ?
C1 C2 C3 118.6(3) . . ?
C44 C45 Cl5 118.7(3) . . ?
C44 C45 C46 119.8(3) . . ?
C46 C45 Cl5 121.5(3) . . ?
C48 C47 Cl7 118.7(3) . . ?
C46 C47 Cl7 121.0(3) . . ?
C46 C47 C48 120.3(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C12 C7 119.1(3) . . ?
C27 C26 C25 118.9(3) . . ?
C4 C3 C2 120.1(4) . . ?
C41 C40 C39 120.1(3) . . ?
C37 C38 C39 120.1(3) . . ?
C45 C46 Cl6 119.5(3) . . ?
C47 C46 Cl6 120.1(3) . . ?
C47 C46 C45 120.4(3) . . ?
C27 C28 C29 120.9(3) . . ?
C15 C14 C13 120.4(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C10 C9 121.0(4) . . ?
C17 C18 C13 119.9(4) . . ?
C28 C27 C26 120.3(4) . . ?
C40 C39 C38 119.8(3) . . ?
C15 C16 C17 120.3(4) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C17 C18 120.3(4) . . ?
C3 C4 C5 121.5(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 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.895
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2156260'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Cl4 O2 Sb'
_chemical_formula_sum            'C24 H15 Cl4 O2 Sb'
_chemical_formula_weight         598.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         SbCHOCl
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   10.3586(7)
_cell_length_b                   10.8901(9)
_cell_length_c                   21.1163(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.404(6)
_cell_angle_gamma                90
_cell_volume                     2326.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.2100
_cell_measurement_theta_min      3.0450
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -8 22 0.3291
-5 7 -22 0.4459
14 5 -8 0.5347
9 -4 17 0.8117
3 -13 -17 0.1530
-10 10 14 0.2609
-5 12 16 0.2226
12 6 6 0.5614
11 -9 -13 0.3359
-4 -12 -15 0.1442
0 13 16 0.2425
5 9 -24 0.4847
-14 -5 9 0.3309
14 2 0 0.5473

_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.38
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.8359 -8.4898 21.9781 -0.0000 -0.9003 0.4353
-5.1181 6.5614 -22.0471 0.0000 0.8762 0.4819
13.8574 4.7200 -7.9156 0.0000 0.3471 -0.9378
9.2352 -4.2725 17.0295 -0.0000 -0.6659 -0.7461
3.3880 -12.6153 -16.5601 -1.0000 0.0000 -0.0000
-9.8091 10.1059 14.1135 0.8736 -0.0000 0.4867
-4.8113 12.3566 16.3988 0.9947 -0.0000 0.1024
12.0641 6.0824 6.3483 0.3422 -0.0000 -0.9396
10.5989 -9.4773 -13.4029 -0.8335 0.0000 -0.5525
-3.6890 -11.9981 -14.9244 -0.8805 0.0000 0.4741
0.3150 12.6771 16.1970 0.9669 -0.0000 -0.2552
4.6046 8.7244 -24.1472 0.0000 0.9808 -0.1948
-13.6434 -5.1568 9.3259 -0.0000 -0.4034 0.9150
14.1235 2.1315 -0.0119 0.0000 0.0297 -0.9996

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 109.00   0.50    0.50    --   30.00  54.00 -90.00  160
  2  ω    -51.00 -25.00   0.50    0.50    --   30.00  54.00   0.00   52
  3  ω    -74.00  25.00   0.50    0.50    --   30.00  54.00 -90.00  198
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080844000
_diffrn_orient_matrix_UB_12      0.0536678000
_diffrn_orient_matrix_UB_13      0.0178487000
_diffrn_orient_matrix_UB_21      -0.0033695000
_diffrn_orient_matrix_UB_22      0.0361256000
_diffrn_orient_matrix_UB_23      -0.0282094000
_diffrn_orient_matrix_UB_31      -0.0695655000
_diffrn_orient_matrix_UB_32      -0.0080450000
_diffrn_orient_matrix_UB_33      -0.0081038000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3804
_reflns_number_total             4733
_reflns_odcompleteness_completeness 99.62
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.119
_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)+(0.0348P)²+1.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0860
_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:
 C20(H20), C12(H12), C16(H16), C14(H14), C24(H24), C8(H8), C21(H21), C15(H15),
 C22(H22), C18(H18), C23(H23), C17(H17), C9(H9), C11(H11), C10(H10)
;
_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 0.68770(2) 0.57521(2) 0.35049(2) 0.03779(9) Uani 1 1 d . . . . .
Cl2 Cl 0.06121(10) 0.33439(11) 0.26637(5) 0.0578(3) Uani 1 1 d . . . . .
Cl1 Cl 0.25742(10) 0.41159(12) 0.39553(5) 0.0635(3) Uani 1 1 d . . . . .
Cl4 Cl 0.41165(10) 0.50669(12) 0.13145(4) 0.0618(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13127(10) 0.39493(12) 0.13425(5) 0.0644(3) Uani 1 1 d . . . . .
O2 O 0.5724(2) 0.5541(2) 0.26126(11) 0.0429(6) Uani 1 1 d . . . . .
O1 O 0.5059(2) 0.5241(3) 0.37203(11) 0.0509(7) Uani 1 1 d . . . . .
C6 C 0.4506(3) 0.5102(3) 0.26012(15) 0.0362(7) Uani 1 1 d . . . . .
C7 C 0.7749(4) 0.4271(3) 0.40986(17) 0.0413(8) Uani 1 1 d . . . . .
C1 C 0.4157(3) 0.4917(3) 0.32021(15) 0.0370(8) Uani 1 1 d . . . . .
C19 C 0.6841(3) 0.7371(4) 0.40474(16) 0.0423(8) Uani 1 1 d . . . . .
C5 C 0.3632(3) 0.4813(3) 0.20357(15) 0.0386(8) Uani 1 1 d . . . . .
C3 C 0.2074(3) 0.4068(3) 0.26406(17) 0.0382(8) Uani 1 1 d . . . . .
C13 C 0.8397(4) 0.6218(3) 0.30016(17) 0.0424(8) Uani 1 1 d . . . . .
C4 C 0.2406(3) 0.4307(3) 0.20485(16) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.2954(3) 0.4384(3) 0.32168(15) 0.0363(7) Uani 1 1 d . . . . .
C20 C 0.7457(4) 0.8417(4) 0.3891(2) 0.0534(10) Uani 1 1 d . . . . .
H20 H 0.785937 0.841718 0.353784 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8912(4) 0.3748(4) 0.4016(2) 0.0558(10) Uani 1 1 d . . . . .
H12 H 0.929148 0.400979 0.367792 0.067 Uiso 1 1 calc R U . . .
C16 C 1.0449(4) 0.6821(4) 0.2408(2) 0.0623(12) Uani 1 1 d . . . . .
H16 H 1.114002 0.701095 0.220741 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9657(4) 0.6427(4) 0.33620(19) 0.0480(9) Uani 1 1 d . . . . .
H14 H 0.981970 0.636378 0.381137 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6221(4) 0.7381(4) 0.45717(18) 0.0534(10) Uani 1 1 d . . . . .
H24 H 0.578525 0.668690 0.467504 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7181(4) 0.3862(4) 0.45972(19) 0.0569(11) Uani 1 1 d . . . . .
H8 H 0.639208 0.420283 0.465652 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7473(5) 0.9466(4) 0.4262(2) 0.0627(12) Uani 1 1 d . . . . .
H21 H 0.788503 1.017256 0.415651 0.075 Uiso 1 1 calc R U . . .
C15 C 1.0673(4) 0.6728(4) 0.3067(2) 0.0562(10) Uani 1 1 d . . . . .
H15 H 1.151530 0.686797 0.331723 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6884(5) 0.9470(4) 0.4784(2) 0.0672(13) Uani 1 1 d . . . . .
H22 H 0.690786 1.017393 0.503567 0.081 Uiso 1 1 calc R U . . .
C18 C 0.8175(4) 0.6330(4) 0.23341(19) 0.0581(11) Uani 1 1 d . . . . .
H18 H 0.733366 0.620038 0.208102 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6264(5) 0.8443(4) 0.49355(19) 0.0640(12) Uani 1 1 d . . . . .
H23 H 0.586312 0.845550 0.528942 0.077 Uiso 1 1 calc R U . . .
C17 C 0.9208(5) 0.6635(5) 0.2045(2) 0.0695(13) Uani 1 1 d . . . . .
H17 H 0.905418 0.671444 0.159682 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7793(5) 0.2946(5) 0.5006(2) 0.0699(13) Uani 1 1 d . . . . .
H9 H 0.741181 0.266731 0.533945 0.084 Uiso 1 1 calc R U . . .
C11 C 0.9521(5) 0.2838(4) 0.4429(2) 0.0671(12) Uani 1 1 d . . . . .
H11 H 1.030973 0.249197 0.437365 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8953(5) 0.2449(4) 0.4922(2) 0.0677(12) Uani 1 1 d . . . . .
H10 H 0.936169 0.183850 0.520306 0.081 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 O2 2.016(2) . ?
Sb1 O1 2.105(2) . ?
Sb1 C7 2.122(4) . ?
Sb1 C19 2.107(4) . ?
Sb1 C13 2.141(4) . ?
Cl2 C3 1.717(3) . ?
Cl1 C2 1.713(3) . ?
Cl4 C5 1.725(3) . ?
Cl3 C4 1.712(3) . ?
O2 C6 1.345(4) . ?
O1 C1 1.325(4) . ?
C6 C1 1.406(4) . ?
C6 C5 1.371(4) . ?
C7 C12 1.378(5) . ?
C7 C8 1.385(5) . ?
C1 C2 1.382(5) . ?
C19 C20 1.380(6) . ?
C19 C24 1.394(5) . ?
C5 C4 1.390(5) . ?
C3 C4 1.391(5) . ?
C3 C2 1.398(5) . ?
C13 C14 1.382(5) . ?
C13 C18 1.384(5) . ?
C20 C21 1.383(6) . ?
C12 C11 1.381(6) . ?
C16 C15 1.365(6) . ?
C16 C17 1.363(6) . ?
C14 C15 1.372(5) . ?
C24 C23 1.384(6) . ?
C8 C9 1.380(6) . ?
C21 C22 1.370(6) . ?
C22 C23 1.361(7) . ?
C18 C17 1.381(5) . ?
C9 C10 1.364(6) . ?
C11 C10 1.368(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sb1 O1 78.11(9) . . ?
O2 Sb1 C7 123.85(12) . . ?
O2 Sb1 C19 121.84(12) . . ?
O2 Sb1 C13 85.07(12) . . ?
O1 Sb1 C7 87.60(13) . . ?
O1 Sb1 C19 89.01(13) . . ?
O1 Sb1 C13 163.18(12) . . ?
C7 Sb1 C13 102.03(14) . . ?
C19 Sb1 C7 111.70(13) . . ?
C19 Sb1 C13 99.94(14) . . ?
C6 O2 Sb1 114.99(19) . . ?
C1 O1 Sb1 113.4(2) . . ?
O2 C6 C1 117.1(3) . . ?
O2 C6 C5 122.6(3) . . ?
C5 C6 C1 120.3(3) . . ?
C12 C7 Sb1 120.8(3) . . ?
C12 C7 C8 119.3(4) . . ?
C8 C7 Sb1 119.8(3) . . ?
O1 C1 C6 115.8(3) . . ?
O1 C1 C2 124.9(3) . . ?
C2 C1 C6 119.2(3) . . ?
C20 C19 Sb1 119.9(3) . . ?
C20 C19 C24 119.9(4) . . ?
C24 C19 Sb1 120.2(3) . . ?
C6 C5 Cl4 118.0(3) . . ?
C6 C5 C4 120.6(3) . . ?
C4 C5 Cl4 121.4(3) . . ?
C4 C3 Cl2 120.1(3) . . ?
C4 C3 C2 119.7(3) . . ?
C2 C3 Cl2 120.2(3) . . ?
C14 C13 Sb1 118.3(3) . . ?
C14 C13 C18 118.5(4) . . ?
C18 C13 Sb1 123.2(3) . . ?
C5 C4 Cl3 120.6(3) . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 Cl3 119.6(3) . . ?
C1 C2 Cl1 118.5(2) . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 Cl1 121.1(3) . . ?
C19 C20 C21 119.8(4) . . ?
C7 C12 C11 120.6(4) . . ?
C17 C16 C15 119.7(4) . . ?
C15 C14 C13 121.0(4) . . ?
C23 C24 C19 118.8(4) . . ?
C9 C8 C7 119.6(4) . . ?
C22 C21 C20 120.3(4) . . ?
C16 C15 C14 120.1(4) . . ?
C23 C22 C21 120.0(4) . . ?
C17 C18 C13 119.7(4) . . ?
C22 C23 C24 121.1(4) . . ?
C16 C17 C18 121.0(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C11 C12 119.4(4) . . ?
C9 C10 C11 120.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2156259'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H13 Cl4 O2 P'
_chemical_formula_sum            'C24 H13 Cl4 O2 P'
_chemical_formula_weight         506.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOClP
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3999(8)
_cell_length_b                   13.5076(13)
_cell_length_c                   17.3444(15)
_cell_angle_alpha                89.651(7)
_cell_angle_beta                 85.511(7)
_cell_angle_gamma                84.269(7)
_cell_volume                     2184.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2191
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.9480
_cell_measurement_theta_min      2.8030
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 17 9 0.1842
3 11 -19 0.1107
-3 -18 -5 0.1700
-3 -11 19 0.1253
11 11 -6 0.2706
-2 17 -10 0.0847
-9 -13 7 0.0715
2 -17 10 0.1749
13 -2 2 0.2837

_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.236
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.2380 17.4458 9.4580 -0.0000 -0.7246 -0.6892
2.5192 11.2590 -19.0576 0.0000 0.4706 -0.8824
-3.4869 -18.3698 -5.4244 0.0000 0.5939 0.8046
-2.5273 -11.3047 19.0114 -0.0000 -0.4679 0.8838
10.7996 10.9261 -5.8168 -0.6378 0.0000 -0.7702
-1.6902 16.9782 -9.9658 0.3846 0.0000 -0.9231
-9.3886 -13.0059 7.0981 0.5010 -0.0000 0.8654
2.0459 -16.8791 9.9259 -0.4096 -0.0000 0.9123
12.9139 -2.3995 2.0444 -0.9984 0.0000 -0.0574

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 113.00   0.50    0.70    --   30.00  54.00 120.00   52
  2  ω      5.00  36.00   0.50    0.70    --   30.00  54.00-120.00   62
  3  ω    -63.00 119.00   0.50    0.70    --   30.00  54.00 -30.00  364
  4  ω    -69.00  19.00   0.50    0.70    --   30.00  54.00 120.00  176
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0744129000
_diffrn_orient_matrix_UB_12      0.0144998000
_diffrn_orient_matrix_UB_13      -0.0012703000
_diffrn_orient_matrix_UB_21      0.0018693000
_diffrn_orient_matrix_UB_22      -0.0216816000
_diffrn_orient_matrix_UB_23      -0.0372550000
_diffrn_orient_matrix_UB_31      -0.0156783000
_diffrn_orient_matrix_UB_32      -0.0458788000
_diffrn_orient_matrix_UB_33      0.0171222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5056
_reflns_number_total             8934
_reflns_odcompleteness_completeness 99.91
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      0.995
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.2090
_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:
 C33(H33), C36(H36), C29(H29), C2(H2), C26(H26), C38(H38), C27(H27), C28(H28),
 C5(H5), C42(H42), C34(H34), C35(H35), C3(H3), C12(H12), C4(H4), C24(H24),
 C41(H41), C9(H9), C40(H40), C39(H39), C22(H22), C11(H11), C23(H23), C10(H10),
 C20(H20), C21(H21)
;
_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
P2 P 0.49463(12) 0.48528(7) 0.13211(6) 0.0444(3) Uani 1 1 d . . . . .
Cl5 Cl 0.42234(13) 0.14666(9) 0.10223(7) 0.0626(3) Uani 1 1 d . . . . .
Cl8 Cl 0.95513(13) 0.37631(8) 0.01123(7) 0.0626(3) Uani 1 1 d . . . . .
P1 P 0.97826(12) 0.15714(8) 0.56750(6) 0.0486(3) Uani 1 1 d . . . . .
Cl7 Cl 0.97706(13) 0.14268(9) -0.01123(8) 0.0684(4) Uani 1 1 d . . . . .
Cl6 Cl 0.71084(15) 0.02920(8) 0.03188(8) 0.0713(4) Uani 1 1 d . . . . .
Cl4 Cl 0.59601(15) 0.06397(12) 0.42876(9) 0.0842(4) Uani 1 1 d . . . . .
Cl3 Cl 0.64936(19) 0.12320(11) 0.25335(9) 0.0915(5) Uani 1 1 d . . . . .
Cl1 Cl 1.15084(19) 0.25822(12) 0.31838(8) 0.0941(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9193(2) 0.23062(11) 0.20033(8) 0.1003(6) Uani 1 1 d . . . . .
O4 O 0.6505(3) 0.45746(19) 0.07099(16) 0.0519(7) Uani 1 1 d . . . . .
O3 O 0.4485(3) 0.36956(19) 0.10628(17) 0.0519(7) Uani 1 1 d . . . . .
O2 O 0.8515(3) 0.1007(2) 0.52021(16) 0.0562(8) Uani 1 1 d . . . . .
O1 O 1.0658(3) 0.1727(2) 0.47681(16) 0.0546(7) Uani 1 1 d . . . . .
C45 C 0.8099(4) 0.3111(3) 0.0311(2) 0.0441(9) Uani 1 1 d . . . . .
C44 C 0.6811(4) 0.3582(3) 0.0590(2) 0.0430(9) Uani 1 1 d . . . . .
C25 C 0.5221(4) 0.6174(3) 0.1159(2) 0.0442(9) Uani 1 1 d . . . . .
C32 C 0.2728(5) 0.6248(3) 0.1610(2) 0.0462(10) Uani 1 1 d . . . . .
C43 C 0.5624(4) 0.3077(3) 0.0793(2) 0.0438(9) Uani 1 1 d . . . . .
C31 C 0.3034(4) 0.5215(3) 0.1546(2) 0.0467(10) Uani 1 1 d . . . . .
C46 C 0.8175(5) 0.2068(3) 0.0224(2) 0.0462(10) Uani 1 1 d . . . . .
C1 C 0.9190(5) 0.0871(3) 0.6546(2) 0.0519(10) Uani 1 1 d . . . . .
C30 C 0.3992(5) 0.6791(3) 0.1379(2) 0.0466(10) Uani 1 1 d . . . . .
C47 C 0.6990(5) 0.1558(3) 0.0430(2) 0.0486(10) Uani 1 1 d . . . . .
C37 C 0.5621(4) 0.4568(3) 0.2257(3) 0.0484(10) Uani 1 1 d . . . . .
C48 C 0.5700(5) 0.2067(3) 0.0724(2) 0.0459(10) Uani 1 1 d . . . . .
C13 C 0.8550(5) 0.1247(3) 0.4440(2) 0.0534(11) Uani 1 1 d . . . . .
C33 C 0.1377(5) 0.6665(3) 0.1856(3) 0.0563(11) Uani 1 1 d . . . . .
H33 H 0.119348 0.735207 0.190554 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9763(5) 0.1680(3) 0.4191(2) 0.0502(10) Uani 1 1 d . . . . .
C6 C 1.0204(5) 0.0854(3) 0.7107(3) 0.0557(11) Uani 1 1 d . . . . .
C18 C 0.7505(5) 0.1127(3) 0.3943(3) 0.0573(11) Uani 1 1 d . . . . .
C36 C 0.1922(5) 0.4615(3) 0.1720(3) 0.0550(11) Uani 1 1 d . . . . .
H36 H 0.209671 0.392738 0.167677 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3995(5) 0.7819(3) 0.1359(3) 0.0523(11) Uani 1 1 d . . . . .
H29 H 0.317125 0.823075 0.151467 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8908(5) 0.2805(3) 0.5829(3) 0.0537(11) Uani 1 1 d . . . . .
C7 C 1.1522(5) 0.1635(3) 0.6064(3) 0.0600(12) Uani 1 1 d . . . . .
C8 C 1.1499(5) 0.1309(3) 0.6839(3) 0.0601(12) Uani 1 1 d . . . . .
C2 C 0.7927(6) 0.0439(4) 0.6715(3) 0.0637(12) Uani 1 1 d . . . . .
H2 H 0.725477 0.044239 0.634864 0.076 Uiso 1 1 calc R U . . .
C26 C 0.6458(5) 0.6583(3) 0.0894(3) 0.0568(11) Uani 1 1 d . . . . .
H26 H 0.728200 0.617339 0.073409 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9996(6) 0.2008(3) 0.3447(3) 0.0617(12) Uani 1 1 d . . . . .
C38 C 0.6644(5) 0.5107(4) 0.2548(3) 0.0676(14) Uani 1 1 d . . . . .
H38 H 0.699328 0.562685 0.226139 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7731(6) 0.1423(3) 0.3180(3) 0.0633(13) Uani 1 1 d . . . . .
C27 C 0.6458(5) 0.7610(3) 0.0867(3) 0.0585(12) Uani 1 1 d . . . . .
H27 H 0.728777 0.788807 0.068677 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5252(6) 0.8220(3) 0.1103(3) 0.0619(12) Uani 1 1 d . . . . .
H28 H 0.527514 0.890705 0.109141 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9891(7) 0.0443(4) 0.7823(3) 0.0719(14) Uani 1 1 d . . . . .
H5 H 1.053667 0.044984 0.820166 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5119(6) 0.3794(3) 0.2703(3) 0.0662(13) Uani 1 1 d . . . . .
H42 H 0.444092 0.341870 0.251851 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8941(7) 0.1881(3) 0.2938(3) 0.0666(14) Uani 1 1 d . . . . .
C34 C 0.0287(5) 0.6058(4) 0.2032(3) 0.0656(13) Uani 1 1 d . . . . .
H34 H -0.062766 0.633858 0.220121 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0560(5) 0.5047(4) 0.1957(3) 0.0654(13) Uani 1 1 d . . . . .
H35 H -0.017830 0.464536 0.206604 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7668(7) 0.0005(4) 0.7425(3) 0.0783(15) Uani 1 1 d . . . . .
H3 H 0.683322 -0.030378 0.752927 0.094 Uiso 1 1 calc R U . . .
C12 C 1.2719(6) 0.2038(4) 0.5725(3) 0.0783(16) Uani 1 1 d . . . . .
H12 H 1.273678 0.223846 0.521111 0.094 Uiso 1 1 calc R U . . .
C4 C 0.8618(7) 0.0022(4) 0.7978(3) 0.0797(16) Uani 1 1 d . . . . .
H4 H 0.840874 -0.025085 0.846194 0.096 Uiso 1 1 calc R U . . .
C24 C 0.7548(6) 0.2965(4) 0.6137(4) 0.0850(17) Uani 1 1 d . . . . .
H24 H 0.704038 0.242385 0.626807 0.102 Uiso 1 1 calc R U . . .
C41 C 0.5625(7) 0.3583(4) 0.3417(3) 0.0840(17) Uani 1 1 d . . . . .
H41 H 0.527802 0.306717 0.371067 0.101 Uiso 1 1 calc R U . . .
C9 C 1.2666(7) 0.1436(4) 0.7259(3) 0.0818(17) Uani 1 1 d . . . . .
H9 H 1.265599 0.124960 0.777604 0.098 Uiso 1 1 calc R U . . .
C40 C 0.6623(7) 0.4117(5) 0.3699(4) 0.0886(18) Uani 1 1 d . . . . .
H40 H 0.694946 0.397056 0.418355 0.106 Uiso 1 1 calc R U . . .
C39 C 0.7147(6) 0.4876(5) 0.3263(4) 0.0876(18) Uani 1 1 d . . . . .
H39 H 0.784316 0.523374 0.344930 0.105 Uiso 1 1 calc R U . . .
C22 C 0.7597(8) 0.4719(4) 0.6086(4) 0.098(2) Uani 1 1 d . . . . .
H22 H 0.713459 0.536029 0.613287 0.118 Uiso 1 1 calc R U . . .
C11 C 1.3885(7) 0.2146(5) 0.6145(4) 0.102(2) Uani 1 1 d . . . . .
H11 H 1.468525 0.242069 0.591919 0.122 Uiso 1 1 calc R U . . .
C23 C 0.6874(7) 0.3936(5) 0.6266(4) 0.101(2) Uani 1 1 d . . . . .
H23 H 0.592983 0.403072 0.647665 0.122 Uiso 1 1 calc R U . . .
C10 C 1.3835(7) 0.1837(6) 0.6906(4) 0.105(2) Uani 1 1 d . . . . .
H10 H 1.461998 0.190309 0.718915 0.126 Uiso 1 1 calc R U . . .
C20 C 0.9646(7) 0.3623(4) 0.5684(4) 0.100(2) Uani 1 1 d . . . . .
H20 H 1.059595 0.353570 0.548093 0.120 Uiso 1 1 calc R U . . .
C21 C 0.8994(9) 0.4580(5) 0.5835(5) 0.121(3) Uani 1 1 d . . . . .
H21 H 0.952423 0.512359 0.576312 0.145 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
P2 O4 1.750(3) . ?
P2 O3 1.734(3) . ?
P2 C25 1.845(4) . ?
P2 C31 1.827(4) . ?
P2 C37 1.814(4) . ?
Cl5 C48 1.721(4) . ?
Cl8 C45 1.709(4) . ?
P1 O2 1.737(3) . ?
P1 O1 1.739(3) . ?
P1 C1 1.856(5) . ?
P1 C19 1.795(5) . ?
P1 C7 1.827(5) . ?
Cl7 C46 1.718(4) . ?
Cl6 C47 1.714(4) . ?
Cl4 C18 1.717(5) . ?
Cl3 C17 1.715(5) . ?
Cl1 C15 1.716(5) . ?
Cl2 C16 1.723(5) . ?
O4 C44 1.357(4) . ?
O3 C43 1.345(5) . ?
O2 C13 1.358(5) . ?
O1 C14 1.363(5) . ?
C45 C44 1.365(6) . ?
C45 C46 1.412(5) . ?
C44 C43 1.386(5) . ?
C25 C30 1.385(6) . ?
C25 C26 1.383(6) . ?
C32 C31 1.399(5) . ?
C32 C30 1.486(6) . ?
C32 C33 1.374(6) . ?
C43 C48 1.364(5) . ?
C31 C36 1.399(6) . ?
C46 C47 1.390(6) . ?
C1 C6 1.413(6) . ?
C1 C2 1.385(6) . ?
C30 C29 1.389(5) . ?
C47 C48 1.394(6) . ?
C37 C38 1.389(6) . ?
C37 C42 1.396(6) . ?
C13 C14 1.372(6) . ?
C13 C18 1.378(6) . ?
C33 C34 1.390(6) . ?
C14 C15 1.370(6) . ?
C6 C8 1.460(7) . ?
C6 C5 1.378(7) . ?
C18 C17 1.387(7) . ?
C36 C35 1.386(6) . ?
C29 C28 1.390(6) . ?
C19 C24 1.344(7) . ?
C19 C20 1.374(7) . ?
C7 C8 1.412(6) . ?
C7 C12 1.387(7) . ?
C8 C9 1.387(7) . ?
C2 C3 1.376(7) . ?
C26 C27 1.389(6) . ?
C15 C16 1.402(7) . ?
C38 C39 1.383(7) . ?
C17 C16 1.385(7) . ?
C27 C28 1.370(7) . ?
C5 C4 1.383(8) . ?
C42 C41 1.379(7) . ?
C34 C35 1.369(7) . ?
C3 C4 1.362(8) . ?
C12 C11 1.381(7) . ?
C24 C23 1.409(8) . ?
C41 C40 1.361(8) . ?
C9 C10 1.374(9) . ?
C40 C39 1.378(8) . ?
C22 C23 1.336(8) . ?
C22 C21 1.346(9) . ?
C11 C10 1.381(9) . ?
C20 C21 1.391(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 P2 C25 86.60(16) . . ?
O4 P2 C31 155.14(17) . . ?
O4 P2 C37 100.81(17) . . ?
O3 P2 O4 86.01(13) . . ?
O3 P2 C25 154.81(17) . . ?
O3 P2 C31 87.42(16) . . ?
O3 P2 C37 100.55(17) . . ?
C31 P2 C25 89.25(19) . . ?
C37 P2 C25 104.48(18) . . ?
C37 P2 C31 103.97(19) . . ?
O2 P1 O1 86.93(14) . . ?
O2 P1 C1 86.58(17) . . ?
O2 P1 C19 101.61(18) . . ?
O2 P1 C7 154.91(19) . . ?
O1 P1 C1 155.93(18) . . ?
O1 P1 C19 99.68(19) . . ?
O1 P1 C7 86.64(19) . . ?
C19 P1 C1 104.3(2) . . ?
C19 P1 C7 103.4(2) . . ?
C7 P1 C1 89.5(2) . . ?
C44 O4 P2 112.3(2) . . ?
C43 O3 P2 112.9(2) . . ?
C13 O2 P1 112.0(3) . . ?
C14 O1 P1 111.9(3) . . ?
C44 C45 Cl8 120.8(3) . . ?
C44 C45 C46 116.7(4) . . ?
C46 C45 Cl8 122.4(3) . . ?
O4 C44 C45 126.2(4) . . ?
O4 C44 C43 111.0(4) . . ?
C45 C44 C43 122.8(3) . . ?
C30 C25 P2 111.5(3) . . ?
C26 C25 P2 128.7(3) . . ?
C26 C25 C30 119.7(4) . . ?
C31 C32 C30 112.6(4) . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 C30 126.4(4) . . ?
O3 C43 C44 112.0(3) . . ?
O3 C43 C48 127.3(4) . . ?
C48 C43 C44 120.7(4) . . ?
C32 C31 P2 112.0(3) . . ?
C32 C31 C36 118.4(4) . . ?
C36 C31 P2 129.3(3) . . ?
C45 C46 Cl7 119.2(3) . . ?
C47 C46 Cl7 120.0(3) . . ?
C47 C46 C45 120.7(4) . . ?
C6 C1 P1 111.0(3) . . ?
C2 C1 P1 129.6(3) . . ?
C2 C1 C6 119.3(4) . . ?
C25 C30 C32 113.7(3) . . ?
C25 C30 C29 120.9(4) . . ?
C29 C30 C32 125.4(4) . . ?
C46 C47 Cl6 119.9(3) . . ?
C46 C47 C48 120.6(4) . . ?
C48 C47 Cl6 119.5(3) . . ?
C38 C37 P2 121.4(4) . . ?
C38 C37 C42 118.3(4) . . ?
C42 C37 P2 120.3(3) . . ?
C43 C48 Cl5 119.0(3) . . ?
C43 C48 C47 118.5(4) . . ?
C47 C48 Cl5 122.5(3) . . ?
O2 C13 C14 112.5(4) . . ?
O2 C13 C18 126.8(4) . . ?
C14 C13 C18 120.7(4) . . ?
C32 C33 C34 119.8(4) . . ?
O1 C14 C13 111.5(4) . . ?
O1 C14 C15 126.3(4) . . ?
C15 C14 C13 122.2(4) . . ?
C1 C6 C8 113.1(4) . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C8 127.5(5) . . ?
C13 C18 Cl4 119.4(4) . . ?
C13 C18 C17 118.5(5) . . ?
C17 C18 Cl4 122.1(4) . . ?
C35 C36 C31 120.0(4) . . ?
C30 C29 C28 118.8(4) . . ?
C24 C19 P1 121.7(4) . . ?
C24 C19 C20 117.5(5) . . ?
C20 C19 P1 120.7(4) . . ?
C8 C7 P1 111.2(4) . . ?
C12 C7 P1 128.4(4) . . ?
C12 C7 C8 120.0(4) . . ?
C7 C8 C6 114.1(4) . . ?
C9 C8 C6 127.1(5) . . ?
C9 C8 C7 118.8(5) . . ?
C3 C2 C1 119.9(5) . . ?
C25 C26 C27 119.4(4) . . ?
C14 C15 Cl1 119.7(4) . . ?
C14 C15 C16 117.4(5) . . ?
C16 C15 Cl1 122.9(4) . . ?
C39 C38 C37 120.5(5) . . ?
C18 C17 Cl3 119.8(4) . . ?
C16 C17 Cl3 119.8(4) . . ?
C16 C17 C18 120.4(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 120.4(4) . . ?
C6 C5 C4 120.2(5) . . ?
C41 C42 C37 120.3(5) . . ?
C15 C16 Cl2 118.3(5) . . ?
C17 C16 Cl2 120.9(4) . . ?
C17 C16 C15 120.8(4) . . ?
C35 C34 C33 119.9(5) . . ?
C34 C35 C36 120.8(4) . . ?
C4 C3 C2 120.9(5) . . ?
C11 C12 C7 120.7(5) . . ?
C3 C4 C5 120.3(5) . . ?
C19 C24 C23 121.4(6) . . ?
C40 C41 C42 121.0(6) . . ?
C10 C9 C8 119.7(5) . . ?
C41 C40 C39 119.6(6) . . ?
C40 C39 C38 120.3(5) . . ?
C23 C22 C21 119.9(6) . . ?
C10 C11 C12 118.5(6) . . ?
C22 C23 C24 119.8(6) . . ?
C9 C10 C11 122.3(5) . . ?
C19 C20 C21 121.0(6) . . ?
C22 C21 C20 120.0(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 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.851
