# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2069507'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 As B Cl2 Ir N6 O2 W, 2.5(C H Cl3)'
_chemical_formula_sum            'C42.50 H49.50 As B Cl9.50 Ir N6 O2 W'
_chemical_formula_weight         1474.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H49 As B Cl8 Ir N6 O2 W'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.5783(7)
_cell_length_b                   18.5015(5)
_cell_length_c                   33.6485(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.977(3)
_cell_angle_gamma                90
_cell_volume                     12252.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.6410
_cell_measurement_theta_min      4.6570
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    12.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 1 5 0.0278
11 -6 0 0.0140
8 9 -9 0.0503
-5 4 -16 0.0148
5 -4 16 0.0148
-7 -2 -14 0.0239
7 2 14 0.0239
8 8 6 0.0342
-7 -10 -3 0.0561

_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.03
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
-13.2939 0.7968 4.8696 -0.2304 -0.9628 0.1412
10.8312 -6.4572 -0.3411 0.2136 0.8977 0.3855
7.8970 9.2159 -8.9425 0.0937 0.3830 -0.9190
-4.7598 3.7655 -16.1068 0.5683 -0.6623 -0.4883
4.7598 -3.7655 16.1068 -0.5683 0.6623 0.4883
-7.1822 -1.9673 -13.8474 0.6502 -0.7597 0.0090
7.1822 1.9673 13.8474 -0.6502 0.7597 -0.0090
7.5511 8.1106 6.2990 -0.5198 0.6095 -0.5986
-6.9578 -9.6160 -2.8751 0.4209 -0.4945 0.7605

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18947
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.723
_diffrn_reflns_theta_min         3.834
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -19.00   1.00   25.00    --  -35.78 -57.00   0.00   72
  2  ω   -102.00 -24.00   1.00   25.00    --  -35.78 -57.00 -60.00   78
  3  ω     19.00  95.00   1.00   25.00    --   35.78  57.00 -90.00   76
  4  ω     46.00  91.00   1.00   25.00    --   35.78  57.00-180.00   45
  5  ω     35.00 144.00   1.00   75.00    --  105.15 -15.00  60.00  109
  6  ω     35.00 127.00   1.00   75.00    --  105.15 -30.00-180.00   92
  7  ω     39.00 123.00   1.00   75.00    --  105.15 -77.00   0.00   84
  8  ω    108.00 160.00   1.00   75.00    --  105.15 111.00-180.00   52
  9  ω     37.00 106.00   1.00   75.00    --  105.15 -95.00 150.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000943000
_diffrn_orient_matrix_UB_12      -0.0309909000
_diffrn_orient_matrix_UB_13      -0.0425029000
_diffrn_orient_matrix_UB_21      0.0776849000
_diffrn_orient_matrix_UB_22      -0.0095500000
_diffrn_orient_matrix_UB_23      0.0159271000
_diffrn_orient_matrix_UB_31      -0.0096380000
_diffrn_orient_matrix_UB_32      -0.0766697000
_diffrn_orient_matrix_UB_33      0.0152384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8164
_reflns_number_total             11362
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         11362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      0.991
_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)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1352
_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. Others
 Fixed Sof: Cl10(0.5) H41(0.5)
3.a Ternary CH refined with riding coordinates:
 C42(H42), C43(H43), C41(H41)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C9(H9), C11(H11), C23(H23), C8(H8), C12(H12), C15(H15),
 C5(H5), C7(H7), C6(H6), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C36(H36A,H36B,
 H36C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C25(H25A,H25B,H25C), C37(H37A,
 H37B,H37C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.56980(2) 0.25894(2) 0.75346(2) 0.03509(10) Uani 1 1 d . . . . .
W1 W 0.51019(2) 0.45299(2) 0.63326(2) 0.03403(11) Uani 1 1 d . . . . .
As1 As 0.49941(5) 0.27539(5) 0.68288(3) 0.0370(2) Uani 1 1 d . . . . .
Cl2 Cl 0.64936(10) 0.33650(12) 0.73516(6) 0.0428(5) Uani 1 1 d . . . . .
Cl1 Cl 0.51525(11) 0.36590(12) 0.76983(6) 0.0464(5) Uani 1 1 d . . . . .
Cl6 Cl 0.67462(19) 0.56358(19) 0.82191(13) 0.0990(11) Uani 1 1 d . . . . .
Cl8 Cl 0.7292(2) 0.4247(2) 0.85005(14) 0.1136(14) Uani 1 1 d . . . . .
Cl4 Cl 0.5832(2) -0.1652(2) 0.64491(16) 0.1243(16) Uani 1 1 d . . . . .
Cl7 Cl 0.6040(2) 0.4726(2) 0.86380(13) 0.1109(13) Uani 1 1 d . . . . .
Cl3 Cl 0.5952(3) -0.0123(2) 0.65159(15) 0.1287(17) Uani 1 1 d . . . . .
O1 O 0.5858(3) 0.5011(4) 0.72511(17) 0.0510(16) Uani 1 1 d . . . . .
Cl5 Cl 0.6762(3) -0.0990(3) 0.71668(15) 0.153(2) Uani 1 1 d . . . . .
O2 O 0.6482(3) 0.3858(4) 0.62782(19) 0.0507(16) Uani 1 1 d . . . . .
N6 N 0.3888(3) 0.5606(4) 0.59777(19) 0.0369(15) Uani 1 1 d . . . . .
N3 N 0.4599(4) 0.4438(4) 0.5658(2) 0.0420(17) Uani 1 1 d . . . . .
N5 N 0.4150(3) 0.5126(4) 0.6296(2) 0.0364(15) Uani 1 1 d . . . . .
N2 N 0.4981(3) 0.6049(4) 0.5865(2) 0.0389(16) Uani 1 1 d . . . . .
N1 N 0.5456(4) 0.5629(4) 0.6134(2) 0.0421(17) Uani 1 1 d . . . . .
N4 N 0.4328(4) 0.5038(4) 0.54319(19) 0.0418(17) Uani 1 1 d . . . . .
C35 C 0.6525(4) 0.2019(5) 0.8006(2) 0.0397(19) Uani 1 1 d . . . . .
C33 C 0.5360(4) 0.1791(5) 0.7910(2) 0.0402(19) Uani 1 1 d . . . . .
C34 C 0.5963(4) 0.2152(5) 0.8172(2) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.5238(5) 0.2121(5) 0.6435(2) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.3161(4) 0.5539(5) 0.6342(3) 0.0418(19) Uani 1 1 d . . . . .
H28 H 0.278376 0.561079 0.643636 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6267(4) 0.1579(4) 0.7629(3) 0.0390(18) Uani 1 1 d . . . . .
C3 C 0.5991(4) 0.4114(5) 0.6301(2) 0.0397(19) Uani 1 1 d . . . . .
C1 C 0.4991(4) 0.3682(5) 0.6552(2) 0.0356(17) Uani 1 1 d . . . . .
C19 C 0.5256(5) 0.6689(5) 0.5811(3) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.5925(4) 0.6675(5) 0.6042(3) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.624560 0.703887 0.606322 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5579(4) 0.4824(5) 0.6923(3) 0.0396(19) Uani 1 1 d . . . . .
C29 C 0.3281(4) 0.5849(5) 0.6001(2) 0.0373(18) Uani 1 1 d . . . . .
C9 C 0.3783(5) 0.2505(5) 0.7073(3) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.408649 0.247481 0.733888 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4713(5) 0.1720(5) 0.8012(3) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.458304 0.218265 0.809344 0.078 Uiso 1 1 calc R U . . .
H38B H 0.476711 0.138256 0.823556 0.078 Uiso 1 1 calc R U . . .
H38C H 0.436644 0.154987 0.777200 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3715(4) 0.5093(5) 0.6521(2) 0.0368(18) Uani 1 1 d . . . . .
C26 C 0.3819(5) 0.4613(5) 0.6889(3) 0.051(2) Uani 1 1 d . . . . .
H26A H 0.367242 0.413197 0.679814 0.076 Uiso 1 1 calc R U . . .
H26B H 0.355919 0.479030 0.706366 0.076 Uiso 1 1 calc R U . . .
H26C H 0.429196 0.460549 0.704276 0.076 Uiso 1 1 calc R U . . .
C40 C 0.7232(4) 0.2286(5) 0.8180(3) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.745789 0.227767 0.796703 0.076 Uiso 1 1 calc R U . . .
H40B H 0.747177 0.197996 0.840562 0.076 Uiso 1 1 calc R U . . .
H40C H 0.722451 0.277120 0.827860 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6696(5) 0.1292(5) 0.7373(3) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.641430 0.119991 0.709550 0.079 Uiso 1 1 calc R U . . .
H36B H 0.690985 0.085030 0.749398 0.079 Uiso 1 1 calc R U . . .
H36C H 0.703732 0.164077 0.736645 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4020(4) 0.2627(5) 0.6733(3) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.5564(4) 0.1426(5) 0.7579(2) 0.0418(19) Uani 1 1 d . . . . .
C20 C 0.4875(5) 0.7270(5) 0.5539(3) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.466370 0.707889 0.526696 0.079 Uiso 1 1 calc R U . . .
H20B H 0.518049 0.765192 0.552176 0.079 Uiso 1 1 calc R U . . .
H20C H 0.453153 0.745548 0.565349 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5898(5) 0.2189(5) 0.6398(3) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.620225 0.251480 0.656477 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6029(4) 0.6002(5) 0.6241(3) 0.0414(19) Uani 1 1 d . . . . .
C39 C 0.5980(5) 0.2567(6) 0.8549(3) 0.055(2) Uani 1 1 d . . . . .
H39A H 0.640757 0.281249 0.864788 0.082 Uiso 1 1 calc R U . . .
H39B H 0.592514 0.224282 0.876002 0.082 Uiso 1 1 calc R U . . .
H39C H 0.561769 0.291420 0.848502 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4258(5) 0.4146(6) 0.4985(3) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.417643 0.388162 0.474057 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3819(5) 0.5390(6) 0.4688(3) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.342048 0.560387 0.473220 0.091 Uiso 1 1 calc R U . . .
H25B H 0.369766 0.514874 0.442371 0.091 Uiso 1 1 calc R U . . .
H25C H 0.414642 0.576085 0.469062 0.091 Uiso 1 1 calc R U . . .
C22 C 0.4551(5) 0.3896(6) 0.5385(3) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4113(5) 0.4863(6) 0.5021(3) 0.054(3) Uani 1 1 d . . . . .
C37 C 0.5117(5) 0.0948(5) 0.7255(3) 0.054(2) Uani 1 1 d . . . . .
H37A H 0.466082 0.113058 0.717803 0.081 Uiso 1 1 calc R U . . .
H37B H 0.512380 0.046703 0.736371 0.081 Uiso 1 1 calc R U . . .
H37C H 0.527985 0.093799 0.701518 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3103(5) 0.2429(6) 0.7016(4) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.294126 0.236006 0.724364 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6673(4) 0.5735(6) 0.6527(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 0.685512 0.609136 0.673723 0.083 Uiso 1 1 calc R U . . .
H16B H 0.699241 0.564504 0.637395 0.083 Uiso 1 1 calc R U . . .
H16C H 0.659013 0.529481 0.665511 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6091(6) 0.1772(7) 0.6114(3) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.652240 0.182718 0.608195 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4792(6) 0.1598(5) 0.6199(3) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.436086 0.152986 0.622813 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3568(5) 0.2685(6) 0.6343(4) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.372750 0.278054 0.611613 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2654(6) 0.2454(6) 0.6621(4) 0.077(4) Uani 1 1 d . . . . .
H7 H 0.219350 0.237012 0.658178 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2854(4) 0.6374(5) 0.5689(3) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.312067 0.679234 0.567264 0.075 Uiso 1 1 calc R U . . .
H30B H 0.246729 0.651624 0.577497 0.075 Uiso 1 1 calc R U . . .
H30C H 0.270375 0.614563 0.542171 0.075 Uiso 1 1 calc R U . . .
B1 B 0.4258(5) 0.5750(6) 0.5654(3) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.4800(6) 0.3154(6) 0.5521(3) 0.063(3) Uani 1 1 d . . . . .
H21A H 0.528735 0.315835 0.562401 0.094 Uiso 1 1 calc R U . . .
H21B H 0.466037 0.282903 0.528893 0.094 Uiso 1 1 calc R U . . .
H21C H 0.461447 0.299625 0.573668 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2887(5) 0.2602(7) 0.6285(4) 0.076(4) Uani 1 1 d . . . . .
H6 H 0.258211 0.264595 0.602045 0.092 Uiso 1 1 calc R U . . .
C13 C 0.5646(8) 0.1272(8) 0.5876(4) 0.091(4) Uani 1 1 d . . . . .
H13 H 0.577850 0.099110 0.568447 0.110 Uiso 1 1 calc R U . . .
C42 C 0.6551(6) 0.4720(7) 0.8301(4) 0.079(4) Uani 1 1 d . . . . .
H42 H 0.629512 0.450486 0.803502 0.095 Uiso 1 1 calc R U . . .
C43 C 0.5952(7) -0.0898(7) 0.6783(4) 0.088(4) Uani 1 1 d . . . . .
H43 H 0.559067 -0.088189 0.691876 0.106 Uiso 1 1 calc R U . . .
C14 C 0.5021(7) 0.1188(7) 0.5921(4) 0.081(4) Uani 1 1 d . . . . .
H14 H 0.473186 0.084294 0.575991 0.097 Uiso 1 1 calc R U . . .
Cl9 Cl 0.2249(2) 0.4243(2) 0.45549(13) 0.1106(13) Uani 1 1 d . . . . .
Cl10 Cl 0.2186(4) 0.2930(4) 0.5003(3) 0.122(3) Uani 0.5 1 d . . P A -1
C41 C 0.250000 0.3772(13) 0.500000 0.139(10) Uani 1 2 d S T P . .
H41 H 0.295174 0.363609 0.498375 0.166 Uiso 0.5 1 calc R U P A .
H1 H 0.404(4) 0.611(5) 0.543(3) 0.05(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 As1 2.4128(9) . ?
Ir1 Cl2 2.389(2) . ?
Ir1 Cl1 2.417(2) . ?
Ir1 C35 2.225(7) . ?
Ir1 C33 2.185(8) . ?
Ir1 C34 2.207(7) . ?
Ir1 C31 2.180(8) . ?
Ir1 C32 2.181(9) . ?
W1 N3 2.210(6) . ?
W1 N5 2.221(7) . ?
W1 N1 2.325(7) . ?
W1 C3 2.017(9) . ?
W1 C1 1.776(8) . ?
W1 C2 2.018(8) . ?
As1 C10 1.940(9) . ?
As1 C1 1.953(9) . ?
As1 C4 1.950(9) . ?
Cl6 C42 1.782(13) . ?
Cl8 C42 1.716(13) . ?
Cl4 C43 1.761(14) . ?
Cl7 C42 1.757(13) . ?
Cl3 C43 1.693(14) . ?
O1 C2 1.138(10) . ?
Cl5 C43 1.794(15) . ?
O2 C3 1.137(10) . ?
N6 N5 1.375(9) . ?
N6 C29 1.351(10) . ?
N6 B1 1.524(11) . ?
N3 N4 1.369(10) . ?
N3 C22 1.343(11) . ?
N5 C27 1.332(9) . ?
N2 N1 1.363(9) . ?
N2 C19 1.349(11) . ?
N2 B1 1.551(13) . ?
N1 C17 1.322(11) . ?
N4 C24 1.362(11) . ?
N4 B1 1.542(13) . ?
C35 C34 1.445(11) . ?
C35 C31 1.470(12) . ?
C35 C40 1.486(11) . ?
C33 C34 1.458(12) . ?
C33 C38 1.475(11) . ?
C33 C32 1.464(11) . ?
C34 C39 1.474(12) . ?
C10 C11 1.406(13) . ?
C10 C15 1.408(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(11) . ?
C28 C27 1.392(12) . ?
C31 C36 1.497(11) . ?
C31 C32 1.435(12) . ?
C19 C18 1.370(12) . ?
C19 C20 1.478(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.400(13) . ?
C29 C30 1.508(11) . ?
C9 H9 0.9300 . ?
C9 C4 1.389(13) . ?
C9 C8 1.363(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C27 C26 1.487(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C4 C5 1.373(14) . ?
C32 C37 1.494(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(13) . ?
C17 C16 1.477(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.384(12) . ?
C23 C24 1.371(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.477(13) . ?
C22 C21 1.490(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.380(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.382(18) . ?
C15 H15 0.9300 . ?
C15 C14 1.389(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 H1 1.00(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.347(17) . ?
C42 H42 0.9800 . ?
C43 H43 0.9800 . ?
C14 H14 0.9300 . ?
Cl9 C41 1.678(13) . ?
Cl10 C41 1.69(2) . ?
Cl10 H41 1.34(2) 2_556 ?
C41 H41 0.9800 . ?
C41 H41 0.9799 2_556 ?

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
As1 Ir1 Cl1 86.32(5) . . ?
Cl2 Ir1 As1 86.00(5) . . ?
Cl2 Ir1 Cl1 88.04(8) . . ?
C35 Ir1 As1 151.2(2) . . ?
C35 Ir1 Cl2 91.7(2) . . ?
C35 Ir1 Cl1 122.4(2) . . ?
C33 Ir1 As1 116.9(2) . . ?
C33 Ir1 Cl2 155.9(2) . . ?
C33 Ir1 Cl1 100.1(2) . . ?
C33 Ir1 C35 64.7(3) . . ?
C33 Ir1 C34 38.8(3) . . ?
C34 Ir1 As1 155.5(2) . . ?
C34 Ir1 Cl2 118.5(2) . . ?
C34 Ir1 Cl1 94.5(2) . . ?
C34 Ir1 C35 38.1(3) . . ?
C31 Ir1 As1 113.2(2) . . ?
C31 Ir1 Cl2 100.0(2) . . ?
C31 Ir1 Cl1 159.2(2) . . ?
C31 Ir1 C35 39.0(3) . . ?
C31 Ir1 C33 65.4(3) . . ?
C31 Ir1 C34 64.8(3) . . ?
C31 Ir1 C32 38.4(3) . . ?
C32 Ir1 As1 98.1(2) . . ?
C32 Ir1 Cl2 136.1(2) . . ?
C32 Ir1 Cl1 135.7(2) . . ?
C32 Ir1 C35 64.4(3) . . ?
C32 Ir1 C33 39.2(3) . . ?
C32 Ir1 C34 64.6(3) . . ?
N3 W1 N5 80.8(2) . . ?
N3 W1 N1 82.1(3) . . ?
N5 W1 N1 84.0(3) . . ?
C3 W1 N3 94.3(3) . . ?
C3 W1 N5 170.5(3) . . ?
C3 W1 N1 87.3(3) . . ?
C3 W1 C2 88.1(3) . . ?
C1 W1 N3 106.3(3) . . ?
C1 W1 N5 104.1(3) . . ?
C1 W1 N1 169.0(3) . . ?
C1 W1 C3 85.1(3) . . ?
C1 W1 C2 85.1(3) . . ?
C2 W1 N3 168.5(3) . . ?
C2 W1 N5 95.1(3) . . ?
C2 W1 N1 86.8(3) . . ?
C10 As1 Ir1 113.3(2) . . ?
C10 As1 C1 99.8(3) . . ?
C10 As1 C4 105.8(4) . . ?
C1 As1 Ir1 119.9(2) . . ?
C4 As1 Ir1 116.2(3) . . ?
C4 As1 C1 99.6(4) . . ?
N5 N6 B1 120.5(6) . . ?
C29 N6 N5 109.1(6) . . ?
C29 N6 B1 130.3(7) . . ?
N4 N3 W1 120.1(5) . . ?
C22 N3 W1 132.7(6) . . ?
C22 N3 N4 106.8(7) . . ?
N6 N5 W1 120.1(5) . . ?
C27 N5 W1 132.4(6) . . ?
C27 N5 N6 107.3(6) . . ?
N1 N2 B1 120.5(7) . . ?
C19 N2 N1 109.9(7) . . ?
C19 N2 B1 129.5(7) . . ?
N2 N1 W1 117.7(5) . . ?
C17 N1 W1 135.0(6) . . ?
C17 N1 N2 107.1(7) . . ?
N3 N4 B1 120.3(6) . . ?
C24 N4 N3 109.2(8) . . ?
C24 N4 B1 130.3(8) . . ?
C34 C35 Ir1 70.3(4) . . ?
C34 C35 C31 107.5(7) . . ?
C34 C35 C40 126.5(8) . . ?
C31 C35 Ir1 68.9(4) . . ?
C31 C35 C40 126.0(8) . . ?
C40 C35 Ir1 125.5(6) . . ?
C34 C33 Ir1 71.4(4) . . ?
C34 C33 C38 124.5(8) . . ?
C34 C33 C32 106.8(7) . . ?
C38 C33 Ir1 130.9(6) . . ?
C32 C33 Ir1 70.3(4) . . ?
C32 C33 C38 127.9(8) . . ?
C35 C34 Ir1 71.7(4) . . ?
C35 C34 C33 108.9(7) . . ?
C35 C34 C39 126.9(9) . . ?
C33 C34 Ir1 69.8(4) . . ?
C33 C34 C39 124.2(8) . . ?
C39 C34 Ir1 125.7(6) . . ?
C11 C10 As1 117.1(7) . . ?
C11 C10 C15 119.8(9) . . ?
C15 C10 As1 123.0(8) . . ?
C29 C28 H28 126.7 . . ?
C29 C28 C27 106.7(7) . . ?
C27 C28 H28 126.7 . . ?
C35 C31 Ir1 72.2(4) . . ?
C35 C31 C36 124.6(8) . . ?
C36 C31 Ir1 127.0(6) . . ?
C32 C31 Ir1 70.8(5) . . ?
C32 C31 C35 107.9(7) . . ?
C32 C31 C36 127.3(8) . . ?
O2 C3 W1 177.6(8) . . ?
W1 C1 As1 172.6(5) . . ?
N2 C19 C18 107.4(8) . . ?
N2 C19 C20 123.6(9) . . ?
C18 C19 C20 129.0(9) . . ?
C19 C18 H18 127.0 . . ?
C19 C18 C17 106.0(8) . . ?
C17 C18 H18 127.0 . . ?
O1 C2 W1 177.5(8) . . ?
N6 C29 C28 107.8(7) . . ?
N6 C29 C30 122.2(7) . . ?
C28 C29 C30 130.0(8) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C4 119.5(10) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C27 C28 109.1(7) . . ?
N5 C27 C26 122.9(8) . . ?
C28 C27 C26 127.9(8) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C4 As1 118.3(7) . . ?
C5 C4 As1 121.7(8) . . ?
C5 C4 C9 120.0(9) . . ?
C33 C32 Ir1 70.6(5) . . ?
C33 C32 C37 125.2(8) . . ?
C31 C32 Ir1 70.8(5) . . ?
C31 C32 C33 108.9(8) . . ?
C31 C32 C37 125.9(8) . . ?
C37 C32 Ir1 126.7(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(10) . . ?
C12 C11 H11 120.1 . . ?
N1 C17 C18 109.5(8) . . ?
N1 C17 C16 124.2(9) . . ?
C18 C17 C16 126.3(8) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
C24 C23 C22 106.4(9) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
N3 C22 C23 109.8(9) . . ?
N3 C22 C21 121.9(8) . . ?
C23 C22 C21 128.3(9) . . ?
N4 C24 C23 107.8(8) . . ?
N4 C24 C25 123.6(10) . . ?
C23 C24 C25 128.6(9) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(11) . . ?
C7 C8 H8 119.8 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(11) . . ?
C13 C12 H12 120.0 . . ?
C10 C15 H15 121.2 . . ?
C14 C15 C10 117.6(11) . . ?
C14 C15 H15 121.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(11) . . ?
C6 C5 H5 119.8 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(10) . . ?
C6 C7 H7 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 B1 N2 110.2(7) . . ?
N6 B1 N4 109.5(8) . . ?
N6 B1 H1 116(5) . . ?
N2 B1 H1 106(5) . . ?
N4 B1 N2 108.3(7) . . ?
N4 B1 H1 107(5) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C6 C7 119.6(10) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(11) . . ?
C14 C13 H13 119.8 . . ?
Cl6 C42 H42 109.2 . . ?
Cl8 C42 Cl6 109.3(7) . . ?
Cl8 C42 Cl7 112.4(7) . . ?
Cl8 C42 H42 109.2 . . ?
Cl7 C42 Cl6 107.4(7) . . ?
Cl7 C42 H42 109.2 . . ?
Cl4 C43 Cl5 108.1(8) . . ?
Cl4 C43 H43 109.8 . . ?
Cl3 C43 Cl4 110.7(8) . . ?
Cl3 C43 Cl5 108.6(8) . . ?
Cl3 C43 H43 109.8 . . ?
Cl5 C43 H43 109.8 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.2(12) . . ?
C13 C14 H14 118.9 . . ?
Cl9 C41 Cl9 117.5(15) 2_556 . ?
Cl9 C41 Cl10 117.7(7) . . ?
Cl9 C41 Cl10 119.5(7) 2_556 . ?
Cl9 C41 H41 97.7 2_556 . ?
Cl9 C41 H41 97.7 . . ?
Cl9 C41 H41 97.7(2) . 2_556 ?
Cl9 C41 H41 97.7(2) 2_556 2_556 ?
Cl10 C41 H41 97.7 . . ?
Cl10 C41 H41 52.5(4) . 2_556 ?
H41 C41 H41 150.2 . 2_556 ?

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
Ir1 C35 C34 C33 60.2(6) . . . . ?
Ir1 C35 C34 C39 -121.3(9) . . . . ?
Ir1 C35 C31 C36 123.1(8) . . . . ?
Ir1 C35 C31 C32 -62.2(6) . . . . ?
Ir1 C33 C34 C35 -61.3(6) . . . . ?
Ir1 C33 C34 C39 120.1(8) . . . . ?
Ir1 C33 C32 C31 60.7(6) . . . . ?
Ir1 C33 C32 C37 -121.8(9) . . . . ?
Ir1 C31 C32 C33 -60.5(6) . . . . ?
Ir1 C31 C32 C37 121.9(9) . . . . ?
W1 N3 N4 C24 173.6(6) . . . . ?
W1 N3 N4 B1 -10.8(10) . . . . ?
W1 N3 C22 C23 -171.6(6) . . . . ?
W1 N3 C22 C21 7.3(14) . . . . ?
W1 N5 C27 C28 -174.3(6) . . . . ?
W1 N5 C27 C26 2.6(12) . . . . ?
W1 N1 C17 C18 -174.3(6) . . . . ?
W1 N1 C17 C16 5.8(14) . . . . ?
As1 C10 C11 C12 -177.8(7) . . . . ?
As1 C10 C15 C14 178.6(8) . . . . ?
As1 C4 C5 C6 -179.2(9) . . . . ?
N6 N5 C27 C28 1.5(9) . . . . ?
N6 N5 C27 C26 178.4(8) . . . . ?
N3 N4 C24 C23 -1.0(11) . . . . ?
N3 N4 C24 C25 -177.5(9) . . . . ?
N3 N4 B1 N6 -52.0(10) . . . . ?
N3 N4 B1 N2 68.2(9) . . . . ?
N5 N6 C29 C28 1.5(9) . . . . ?
N5 N6 C29 C30 -178.6(7) . . . . ?
N5 N6 B1 N2 -59.7(11) . . . . ?
N5 N6 B1 N4 59.3(10) . . . . ?
N2 N1 C17 C18 0.4(10) . . . . ?
N2 N1 C17 C16 -179.5(8) . . . . ?
N2 C19 C18 C17 -0.9(10) . . . . ?
N1 N2 C19 C18 1.2(9) . . . . ?
N1 N2 C19 C20 -179.7(8) . . . . ?
N1 N2 B1 N6 65.3(10) . . . . ?
N1 N2 B1 N4 -54.5(9) . . . . ?
N4 N3 C22 C23 0.7(11) . . . . ?
N4 N3 C22 C21 179.7(9) . . . . ?
C35 C31 C32 Ir1 63.1(5) . . . . ?
C35 C31 C32 C33 2.5(9) . . . . ?
C35 C31 C32 C37 -175.0(8) . . . . ?
C34 C35 C31 Ir1 60.0(5) . . . . ?
C34 C35 C31 C36 -176.9(8) . . . . ?
C34 C35 C31 C32 -2.2(9) . . . . ?
C34 C33 C32 Ir1 -62.5(5) . . . . ?
C34 C33 C32 C31 -1.8(9) . . . . ?
C34 C33 C32 C37 175.8(8) . . . . ?
C10 C11 C12 C13 -2.1(16) . . . . ?
C10 C15 C14 C13 0.7(19) . . . . ?
C31 C35 C34 Ir1 -59.0(5) . . . . ?
C31 C35 C34 C33 1.1(9) . . . . ?
C31 C35 C34 C39 179.7(8) . . . . ?
C19 N2 N1 W1 174.7(5) . . . . ?
C19 N2 N1 C17 -1.0(9) . . . . ?
C19 N2 B1 N6 -118.7(9) . . . . ?
C19 N2 B1 N4 121.5(9) . . . . ?
C19 C18 C17 N1 0.3(10) . . . . ?
C19 C18 C17 C16 -179.8(8) . . . . ?
C29 N6 N5 W1 174.5(5) . . . . ?
C29 N6 N5 C27 -1.9(9) . . . . ?
C29 N6 B1 N2 124.9(9) . . . . ?
C29 N6 B1 N4 -116.1(9) . . . . ?
C29 C28 C27 N5 -0.6(10) . . . . ?
C29 C28 C27 C26 -177.3(8) . . . . ?
C9 C4 C5 C6 -1.8(17) . . . . ?
C9 C8 C7 C6 -4.2(19) . . . . ?
C38 C33 C34 Ir1 -127.4(9) . . . . ?
C38 C33 C34 C35 171.3(8) . . . . ?
C38 C33 C34 C39 -7.3(14) . . . . ?
C38 C33 C32 Ir1 127.1(9) . . . . ?
C38 C33 C32 C31 -172.3(8) . . . . ?
C38 C33 C32 C37 5.3(14) . . . . ?
C27 C28 C29 N6 -0.6(10) . . . . ?
C27 C28 C29 C30 179.6(9) . . . . ?
C40 C35 C34 Ir1 120.1(9) . . . . ?
C40 C35 C34 C33 -179.7(8) . . . . ?
C40 C35 C34 C39 -1.1(14) . . . . ?
C40 C35 C31 Ir1 -119.2(8) . . . . ?
C40 C35 C31 C36 3.9(13) . . . . ?
C40 C35 C31 C32 178.6(8) . . . . ?
C36 C31 C32 Ir1 -122.4(9) . . . . ?
C36 C31 C32 C33 177.0(8) . . . . ?
C36 C31 C32 C37 -0.5(14) . . . . ?
C4 C9 C8 C7 1.8(16) . . . . ?
C4 C5 C6 C7 -0.6(19) . . . . ?
C32 C33 C34 Ir1 61.7(5) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C32 C33 C34 C39 -178.2(8) . . . . ?
C20 C19 C18 C17 -179.9(9) . . . . ?
C11 C10 C15 C14 -2.8(15) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C22 N3 N4 C24 0.1(10) . . . . ?
C22 N3 N4 B1 175.7(8) . . . . ?
C22 C23 C24 N4 1.4(11) . . . . ?
C22 C23 C24 C25 177.7(10) . . . . ?
C24 N4 B1 N6 122.5(10) . . . . ?
C24 N4 B1 N2 -117.3(10) . . . . ?
C24 C23 C22 N3 -1.3(12) . . . . ?
C24 C23 C22 C21 179.8(10) . . . . ?
C8 C9 C4 As1 178.7(8) . . . . ?
C8 C9 C4 C5 1.3(16) . . . . ?
C8 C7 C6 C5 4(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C15 C10 C11 C12 3.6(14) . . . . ?
B1 N6 N5 W1 -1.7(10) . . . . ?
B1 N6 N5 C27 -178.2(8) . . . . ?
B1 N6 C29 C28 177.3(9) . . . . ?
B1 N6 C29 C30 -2.8(14) . . . . ?
B1 N2 N1 W1 -8.6(9) . . . . ?
B1 N2 N1 C17 175.7(7) . . . . ?
B1 N2 C19 C18 -175.1(8) . . . . ?
B1 N2 C19 C20 4.0(14) . . . . ?
B1 N4 C24 C23 -175.9(9) . . . . ?
B1 N4 C24 C25 7.5(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.604 0.000 0.500 1194.6 148.1 ?
2 -0.047 0.500 0.000 1194.6 148.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL BF136D_scale in I2/a 
REM I2/a (#15 in standard setting)
CELL 1.54184  20.578270  18.501509  33.648459  90.0000 106.9770  90.0000
ZERR   11.00   0.000737   0.000521   0.000857   0.0000   0.0033   0.0000
LATT  2
SYMM -x+1/2, y,-z 
SFAC C H B N O Cl As W Ir
UNIT 462.00 539.00 11.00 66.00 22.00 88.00 11.00 11.00 11.00
TREF
HKLF 4
END
;
_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 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_4a
_database_code_depnum_ccdc_archive 'CCDC 2113433'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_Compound_4a         
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.75 eA-3  
RESPONSE: Residual densities are located very close to heavy atoms and 
was not ameliorated by alternative absorption corrections.
;
_vrf_PLAT342_Compound_4a         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03125 Ang.  
RESPONSE: Less-than-ideal data quality unfortunately reduces 
the precision of the structural model.
;
# end Validation Reply Form

_audit_creation_date             2021-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H64 As2 B2 Cl2 N12 O4 Pt W2, 2(C H Cl3)'
_chemical_formula_sum            'C62 H66 As2 B2 Cl8 N12 O4 Pt W2'
_chemical_formula_weight         2061.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H64 As2 B2 Cl2 N12 O4 Pt W2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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                   10.3361(10)
_cell_length_b                   14.4715(11)
_cell_length_c                   14.7530(14)
_cell_angle_alpha                60.653(9)
_cell_angle_beta                 72.213(8)
_cell_angle_gamma                88.996(7)
_cell_volume                     1808.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.5040
_cell_measurement_theta_min      4.5710
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    13.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 8 0.0286
-5 -4 -9 0.0076
3 8 7 0.0234
3 -8 -2 0.0148
-3 8 2 0.0148
5 3 -1 0.0231
-5 -3 1 0.0231

_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.03
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
4.7066 -0.0002 7.5876 -0.2246 -0.9422 -0.2488
-4.6594 -4.4478 -8.5070 0.2255 0.9412 -0.2514
3.3260 7.9480 7.1408 -0.1644 -0.6810 0.7136
3.0415 -8.2840 -2.4187 0.4310 -0.2611 -0.8637
-3.0415 8.2840 2.4187 -0.4310 0.2611 0.8637
5.1342 3.2923 -0.5004 0.7447 -0.4566 0.4867
-5.1342 -3.2923 0.5004 -0.7447 0.4566 -0.4867

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.1912
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9905
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  18.00   1.00   20.00    --  -36.03  57.00 -30.00   68
  2  ω    -84.00  27.00   1.00   20.00    --  -36.03   0.00 -60.00  111
  3  ω   -102.00 -17.00   1.00   20.00    --  -36.03 -38.00  90.00   85
  4  ω     28.00  85.00   1.00   20.00    --   36.03-125.00 -90.00   57
  5  ω     27.00  88.00   1.00   20.00    --   36.03-125.00  90.00   61
  6  ω     55.00 106.00   1.00   80.00    --  105.15 -95.00 -90.00   51
  7  ω    103.00 172.00   1.00   80.00    --  105.15  77.00-120.00   69
  8  ω     37.00 118.00   1.00   80.00    --  105.15 -45.00-150.00   81
  9  ω    103.00 173.00   1.00   80.00    --  105.15  77.00 -90.00   70
 10  ω     36.00 109.00   1.00   80.00    --  105.15-111.00 120.00   73
 11  ω    105.00 174.00   1.00   80.00    --  105.15  45.00 -30.00   69
 12  ω     36.00 100.00   1.00   80.00    --  105.15 -95.00-150.00   64
 13  ω     50.00 144.00   1.00   80.00    --  105.15 -15.00 -90.00   94
 14  ω     36.00 101.00   1.00   80.00    --  105.15 -95.00   0.00   65
 15  ω    125.00 170.00   1.00   80.00    --  105.15  77.00   0.00   45
 16  ω     50.00 113.00   1.00   80.00    --  105.15 -61.00 -30.00   63
 17  ω    122.00 175.00   1.00   80.00    --  105.15 111.00 -60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1203839000
_diffrn_orient_matrix_UB_12      0.0226109000
_diffrn_orient_matrix_UB_13      -0.1042678000
_diffrn_orient_matrix_UB_21      -0.1023351000
_diffrn_orient_matrix_UB_22      0.0116676000
_diffrn_orient_matrix_UB_23      -0.0606932000
_diffrn_orient_matrix_UB_31      0.0131809000
_diffrn_orient_matrix_UB_32      0.1210646000
_diffrn_orient_matrix_UB_33      -0.0409624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3780
_reflns_number_total             6296
_reflns_odcompleteness_completeness 94.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.680
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      0.893
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C18(H18), C14(H14), C23(H23), C9(H9), C5(H5), C28(H28),
 C7(H7), C15(H15), C12(H12), C8(H8), C6(H6)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,H30B,
 H30C), C16(H16A,H16B,H16C), 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
Pt1 Pt 0.500000 0.500000 1.000000 0.0299(2) Uani 1 2 d S . P . .
W1 W 0.65719(7) 0.68182(5) 0.58996(6) 0.03083(18) Uani 1 1 d . . . . .
As1 As 0.70204(16) 0.50656(13) 0.86156(15) 0.0303(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3833(4) 0.4121(4) 0.9479(4) 0.0488(10) Uani 1 1 d . . . . .
Cl4 Cl 0.1374(7) 0.0679(5) 1.1940(7) 0.090(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3620(7) 0.1394(5) 0.9913(6) 0.0799(17) Uani 1 1 d . . . . .
Cl2 Cl 0.0870(10) 0.1757(8) 0.9862(10) 0.138(4) Uani 1 1 d . . . . .
N6 N 0.4165(13) 0.8184(10) 0.5774(12) 0.037(3) Uani 1 1 d . . . . .
N3 N 0.4726(12) 0.5987(9) 0.5977(11) 0.030(3) Uani 1 1 d . . . . .
O2 O 0.9202(13) 0.8262(10) 0.5436(13) 0.058(4) Uani 1 1 d . . . . .
O1 O 0.8750(13) 0.5670(10) 0.4974(12) 0.054(3) Uani 1 1 d . . . . .
N4 N 0.3698(12) 0.6546(9) 0.5672(12) 0.033(3) Uani 1 1 d . . . . .
N5 N 0.5106(13) 0.7821(10) 0.6298(12) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.5282(13) 0.8189(10) 0.3988(11) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.7261(17) 0.3660(12) 0.8783(17) 0.042(4) Uani 1 1 d . . . . .
C13 C 1.1372(17) 0.6396(18) 0.8261(17) 0.058(5) Uani 1 1 d . . . . .
H13 H 1.222596 0.665631 0.820540 0.069 Uiso 1 1 calc R U . . .
N1 N 0.6522(13) 0.7956(11) 0.4151(12) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.5918(16) 0.8074(12) 0.7594(16) 0.043(4) Uani 1 1 d . . . . .
H21A H 0.588887 0.731243 0.802452 0.065 Uiso 1 1 calc R U . . .
H21B H 0.557809 0.835177 0.807894 0.065 Uiso 1 1 calc R U . . .
H21C H 0.685040 0.841207 0.712958 0.065 Uiso 1 1 calc R U . . .
C2 C 0.7896(16) 0.6075(12) 0.5306(14) 0.037(4) Uani 1 1 d . . . . .
C1 C 0.6790(16) 0.5923(11) 0.7220(15) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.2645(16) 0.5850(13) 0.5885(15) 0.039(4) Uani 1 1 d . . . . .
C10 C 0.8884(16) 0.5646(12) 0.8438(15) 0.038(4) Uani 1 1 d . . . . .
C24 C 0.3548(16) 0.8873(12) 0.6050(15) 0.041(4) Uani 1 1 d . . . . .
C11 C 0.9802(17) 0.4943(12) 0.8658(16) 0.043(4) Uani 1 1 d . . . . .
H11 H 0.956964 0.422776 0.887839 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4268(18) 0.4948(12) 0.6386(13) 0.037(4) Uani 1 1 d . . . . .
C27 C 0.7464(16) 0.8365(13) 0.3169(17) 0.044(4) Uani 1 1 d . . . . .
C3 C 0.8219(17) 0.7789(15) 0.5581(14) 0.043(4) Uani 1 1 d . . . . .
C18 C 0.2967(15) 0.4859(13) 0.6377(14) 0.037(4) Uani 1 1 d . . . . .
H18 H 0.239632 0.422063 0.666178 0.045 Uiso 1 1 calc R U . . .
C14 C 1.039(2) 0.7083(15) 0.8061(18) 0.057(5) Uani 1 1 d . . . . .
H14 H 1.058665 0.779289 0.786914 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2463(15) 0.9441(13) 0.5573(17) 0.047(5) Uani 1 1 d . . . . .
H25A H 0.287705 0.990419 0.478761 0.070 Uiso 1 1 calc R U . . .
H25B H 0.208053 0.985927 0.590262 0.070 Uiso 1 1 calc R U . . .
H25C H 0.174538 0.891750 0.572847 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4061(16) 0.8963(13) 0.6750(15) 0.041(4) Uani 1 1 d . . . . .
H23 H 0.380565 0.938451 0.707026 0.049 Uiso 1 1 calc R U . . .
B1 B 0.3982(16) 0.7809(11) 0.5005(16) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.319776 0.808471 0.477013 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8981(18) 0.8346(15) 0.291(2) 0.074(8) Uani 1 1 d . . . . .
H26A H 0.921938 0.818157 0.354652 0.111 Uiso 1 1 calc R U . . .
H26B H 0.947457 0.903680 0.230288 0.111 Uiso 1 1 calc R U . . .
H26C H 0.921986 0.780940 0.271151 0.111 Uiso 1 1 calc R U . . .
C9 C 0.6937(18) 0.2819(14) 0.9827(18) 0.057(5) Uani 1 1 d . . . . .
H9 H 0.657504 0.291496 1.042970 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5037(15) 0.8301(11) 0.6885(14) 0.034(3) Uani 1 1 d . . . . .
C5 C 0.7817(18) 0.3532(14) 0.7906(17) 0.048(5) Uani 1 1 d . . . . .
H5 H 0.806824 0.413308 0.719950 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6828(19) 0.8902(12) 0.2319(16) 0.046(4) Uani 1 1 d . . . . .
H28 H 0.726090 0.929065 0.155589 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7698(19) 0.1686(15) 0.9080(19) 0.054(5) Uani 1 1 d . . . . .
H7 H 0.785118 0.101314 0.917853 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9143(18) 0.6692(14) 0.8154(15) 0.046(4) Uani 1 1 d . . . . .
H15 H 0.847332 0.713081 0.802527 0.056 Uiso 1 1 calc R U . . .
C30 C 0.428(2) 0.9059(15) 0.2484(18) 0.061(6) Uani 1 1 d . . . . .
H30A H 0.359836 0.844934 0.278199 0.092 Uiso 1 1 calc R U . . .
H30B H 0.462127 0.940955 0.169173 0.092 Uiso 1 1 calc R U . . .
H30C H 0.387593 0.955232 0.270330 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5102(18) 0.4081(11) 0.6817(17) 0.049(5) Uani 1 1 d . . . . .
H16A H 0.596996 0.423756 0.624834 0.073 Uiso 1 1 calc R U . . .
H16B H 0.461441 0.340511 0.703748 0.073 Uiso 1 1 calc R U . . .
H16C H 0.525612 0.404361 0.744306 0.073 Uiso 1 1 calc R U . . .
C12 C 1.1101(17) 0.5342(15) 0.8539(15) 0.049(5) Uani 1 1 d . . . . .
H12 H 1.177418 0.490366 0.864476 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1349(15) 0.6225(14) 0.5655(18) 0.049(5) Uani 1 1 d . . . . .
H20A H 0.104272 0.668681 0.594636 0.073 Uiso 1 1 calc R U . . .
H20B H 0.064684 0.561510 0.600153 0.073 Uiso 1 1 calc R U . . .
H20C H 0.153360 0.661267 0.487132 0.073 Uiso 1 1 calc R U . . .
C29 C 0.543(2) 0.8699(13) 0.2910(16) 0.045(4) Uani 1 1 d . . . . .
C8 C 0.7160(19) 0.1784(16) 0.999(2) 0.075(8) Uani 1 1 d . . . . .
H8 H 0.694239 0.118873 1.069367 0.090 Uiso 1 1 calc R U . . .
C6 C 0.803(2) 0.2555(16) 0.802(2) 0.059(6) Uani 1 1 d . . . . .
H6 H 0.837224 0.247492 0.740231 0.071 Uiso 1 1 calc R U . . .
C31 C 0.204(2) 0.167(2) 1.053(2) 0.074(7) Uani 1 1 d . . . . .
H31 H 0.221009 0.236502 1.046966 0.089 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
Pt1 As1 2.3984(17) . ?
Pt1 As1 2.3984(17) 2_667 ?
Pt1 Cl1 2.290(4) 2_667 ?
Pt1 Cl1 2.290(4) . ?
W1 N3 2.217(11) . ?
W1 N5 2.228(12) . ?
W1 N1 2.298(15) . ?
W1 C2 1.984(18) . ?
W1 C1 1.819(17) . ?
W1 C3 2.010(19) . ?
As1 C4 1.946(15) . ?
As1 C1 1.903(17) . ?
As1 C10 2.005(15) . ?
Cl4 C31 1.76(3) . ?
Cl3 C31 1.75(2) . ?
Cl2 C31 1.74(2) . ?
N6 N5 1.365(18) . ?
N6 C24 1.34(2) . ?
N6 B1 1.53(2) . ?
N3 N4 1.375(16) . ?
N3 C17 1.346(19) . ?
O2 C3 1.14(2) . ?
O1 C2 1.17(2) . ?
N4 C19 1.348(19) . ?
N4 B1 1.573(17) . ?
N5 C22 1.34(2) . ?
N2 N1 1.381(17) . ?
N2 B1 1.53(2) . ?
N2 C29 1.34(2) . ?
C4 C9 1.35(3) . ?
C4 C5 1.35(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(3) . ?
C13 C12 1.38(3) . ?
N1 C27 1.31(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.50(2) . ?
C19 C18 1.34(2) . ?
C19 C20 1.508(19) . ?
C10 C11 1.37(2) . ?
C10 C15 1.36(2) . ?
C24 C25 1.52(2) . ?
C24 C23 1.35(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.40(2) . ?
C17 C18 1.36(2) . ?
C17 C16 1.50(2) . ?
C27 C26 1.50(2) . ?
C27 C28 1.46(3) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.36(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.37(2) . ?
B1 H1 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.42(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.39(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.36(4) . ?
C7 C6 1.38(3) . ?
C15 H15 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.48(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C31 H31 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Pt1 As1 180.0 . 2_667 ?
Cl1 Pt1 As1 93.98(12) 2_667 . ?
Cl1 Pt1 As1 86.02(12) . . ?
Cl1 Pt1 As1 93.98(12) . 2_667 ?
Cl1 Pt1 As1 86.02(12) 2_667 2_667 ?
Cl1 Pt1 Cl1 180.0 2_667 . ?
N3 W1 N5 83.8(5) . . ?
N3 W1 N1 80.0(5) . . ?
N5 W1 N1 81.8(5) . . ?
C2 W1 N3 95.2(5) . . ?
C2 W1 N5 171.2(6) . . ?
C2 W1 N1 89.4(6) . . ?
C2 W1 C3 86.8(6) . . ?
C1 W1 N3 103.8(6) . . ?
C1 W1 N5 102.7(6) . . ?
C1 W1 N1 174.4(6) . . ?
C1 W1 C2 86.1(7) . . ?
C1 W1 C3 86.3(7) . . ?
C3 W1 N3 169.9(5) . . ?
C3 W1 N5 92.8(6) . . ?
C3 W1 N1 90.1(6) . . ?
C4 As1 Pt1 112.7(6) . . ?
C4 As1 C10 102.9(6) . . ?
C1 As1 Pt1 107.5(5) . . ?
C1 As1 C4 106.4(7) . . ?
C1 As1 C10 105.8(7) . . ?
C10 As1 Pt1 120.6(5) . . ?
N5 N6 B1 121.1(12) . . ?
C24 N6 N5 107.9(15) . . ?
C24 N6 B1 131.0(13) . . ?
N4 N3 W1 120.2(8) . . ?
C17 N3 W1 133.0(10) . . ?
C17 N3 N4 106.5(12) . . ?
N3 N4 B1 119.6(11) . . ?
C19 N4 N3 108.8(11) . . ?
C19 N4 B1 130.8(12) . . ?
N6 N5 W1 120.1(10) . . ?
C22 N5 W1 132.4(11) . . ?
C22 N5 N6 106.9(13) . . ?
N1 N2 B1 118.3(13) . . ?
C29 N2 N1 111.5(14) . . ?
C29 N2 B1 130.1(14) . . ?
C9 C4 As1 116.8(16) . . ?
C5 C4 As1 122.0(14) . . ?
C5 C4 C9 121.0(17) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(16) . . ?
N2 N1 W1 120.2(10) . . ?
C27 N1 W1 132.3(12) . . ?
C27 N1 N2 106.7(15) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
O1 C2 W1 174.8(14) . . ?
W1 C1 As1 176.2(9) . . ?
N4 C19 C20 121.2(14) . . ?
C18 C19 N4 107.4(13) . . ?
C18 C19 C20 131.1(16) . . ?
C11 C10 As1 117.0(12) . . ?
C15 C10 As1 118.8(12) . . ?
C15 C10 C11 124.2(15) . . ?
N6 C24 C25 120.7(17) . . ?
N6 C24 C23 109.9(14) . . ?
C23 C24 C25 129.4(16) . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.3(15) . . ?
C12 C11 H11 121.4 . . ?
N3 C17 C18 108.6(14) . . ?
N3 C17 C16 122.3(15) . . ?
C18 C17 C16 128.9(15) . . ?
N1 C27 C26 127(2) . . ?
N1 C27 C28 109.7(15) . . ?
C28 C27 C26 123(2) . . ?
O2 C3 W1 174.2(14) . . ?
C19 C18 C17 108.4(15) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(18) . . ?
C15 C14 H14 120.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C23 H23 127.4 . . ?
C24 C23 C22 105.2(15) . . ?
C22 C23 H23 127.4 . . ?
N6 B1 N4 107.8(14) . . ?
N6 B1 H1 109.7 . . ?
N4 B1 H1 109.7 . . ?
N2 B1 N6 111.1(12) . . ?
N2 B1 N4 108.8(11) . . ?
N2 B1 H1 109.7 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C9 H9 120.7 . . ?
C4 C9 C8 119(2) . . ?
C8 C9 H9 120.7 . . ?
N5 C22 C21 121.7(14) . . ?
N5 C22 C23 110.0(15) . . ?
C23 C22 C21 128.2(16) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122(2) . . ?
C6 C5 H5 118.8 . . ?
C27 C28 H28 127.8 . . ?
C29 C28 C27 104.3(16) . . ?
C29 C28 H28 127.8 . . ?
C8 C7 H7 118.9 . . ?
C8 C7 C6 122.2(19) . . ?
C6 C7 H7 118.9 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.1(16) . . ?
C14 C15 H15 120.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C12 C11 119.1(15) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C29 C28 107.5(15) . . ?
N2 C29 C30 123.6(18) . . ?
C28 C29 C30 128.6(19) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 119(2) . . ?
C7 C8 H8 120.7 . . ?
C5 C6 C7 117(2) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
Cl4 C31 H31 108.2 . . ?
Cl3 C31 Cl4 109.2(13) . . ?
Cl3 C31 H31 108.2 . . ?
Cl2 C31 Cl4 111.0(14) . . ?
Cl2 C31 Cl3 112.0(15) . . ?
Cl2 C31 H31 108.2 . . ?

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
W1 N3 N4 C19 -174.6(11) . . . . ?
W1 N3 N4 B1 14.8(19) . . . . ?
W1 N3 C17 C18 170.4(12) . . . . ?
W1 N3 C17 C16 -7(3) . . . . ?
W1 N5 C22 C21 -11(2) . . . . ?
W1 N5 C22 C23 170.9(12) . . . . ?
W1 N1 C27 C26 -12(3) . . . . ?
W1 N1 C27 C28 170.7(11) . . . . ?
As1 C4 C9 C8 -177.0(15) . . . . ?
As1 C4 C5 C6 178.1(13) . . . . ?
As1 C10 C11 C12 -179.9(14) . . . . ?
As1 C10 C15 C14 178.2(15) . . . . ?
N6 N5 C22 C21 178.8(14) . . . . ?
N6 N5 C22 C23 0.2(18) . . . . ?
N6 C24 C23 C22 0(2) . . . . ?
N3 N4 C19 C18 3(2) . . . . ?
N3 N4 C19 C20 178.9(16) . . . . ?
N3 N4 B1 N6 -67.8(17) . . . . ?
N3 N4 B1 N2 53(2) . . . . ?
N3 C17 C18 C19 5(2) . . . . ?
N4 N3 C17 C18 -2.4(19) . . . . ?
N4 N3 C17 C16 -179.4(16) . . . . ?
N4 C19 C18 C17 -5(2) . . . . ?
N5 N6 C24 C25 178.5(14) . . . . ?
N5 N6 C24 C23 -0.4(19) . . . . ?
N5 N6 B1 N4 54.3(18) . . . . ?
N5 N6 B1 N2 -64.8(17) . . . . ?
N2 N1 C27 C26 178.4(15) . . . . ?
N2 N1 C27 C28 0.6(18) . . . . ?
C4 C9 C8 C7 0(3) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C13 C14 C15 C10 0(3) . . . . ?
N1 N2 B1 N6 53.2(16) . . . . ?
N1 N2 B1 N4 -65.3(18) . . . . ?
N1 N2 C29 C28 -5.4(19) . . . . ?
N1 N2 C29 C30 -179.4(16) . . . . ?
N1 C27 C28 C29 -3.7(19) . . . . ?
C19 N4 B1 N6 123.9(18) . . . . ?
C19 N4 B1 N2 -115.5(18) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C24 N6 N5 W1 -171.9(10) . . . . ?
C24 N6 N5 C22 0.1(17) . . . . ?
C24 N6 B1 N4 -127.0(17) . . . . ?
C24 N6 B1 N2 113.9(18) . . . . ?
C24 C23 C22 N5 -0.4(19) . . . . ?
C24 C23 C22 C21 -178.9(15) . . . . ?
C11 C10 C15 C14 1(3) . . . . ?
C17 N3 N4 C19 -0.7(18) . . . . ?
C17 N3 N4 B1 -171.3(14) . . . . ?
C27 C28 C29 N2 5.3(18) . . . . ?
C27 C28 C29 C30 178.9(18) . . . . ?
C14 C13 C12 C11 -2(3) . . . . ?
C25 C24 C23 C22 -178.2(16) . . . . ?
B1 N6 N5 W1 7.0(19) . . . . ?
B1 N6 N5 C22 179.0(13) . . . . ?
B1 N6 C24 C25 0(3) . . . . ?
B1 N6 C24 C23 -179.2(16) . . . . ?
B1 N4 C19 C18 172.7(16) . . . . ?
B1 N4 C19 C20 -12(3) . . . . ?
B1 N2 N1 W1 8.8(17) . . . . ?
B1 N2 N1 C27 -179.7(13) . . . . ?
B1 N2 C29 C28 177.7(14) . . . . ?
B1 N2 C29 C30 4(3) . . . . ?
C26 C27 C28 C29 178.4(16) . . . . ?
C9 C4 C5 C6 3(3) . . . . ?
C5 C4 C9 C8 -2(3) . . . . ?
C15 C10 C11 C12 -3(3) . . . . ?
C16 C17 C18 C19 -178.6(18) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C20 C19 C18 C17 -179.8(19) . . . . ?
C29 N2 N1 W1 -168.6(10) . . . . ?
C29 N2 N1 C27 2.9(18) . . . . ?
C29 N2 B1 N6 -130.0(17) . . . . ?
C29 N2 B1 N4 111.5(17) . . . . ?
C8 C7 C6 C5 2(3) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?


_ins_header                      
;
TITL BF163Etrans_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.336120  14.471465  14.753006  60.6534  72.2129  88.9959
ZERR    2.00   0.000958   0.001098   0.001364   0.0087   0.0082   0.0068
LATT  1
SFAC C H B N O Cl As W Pt
UNIT 120.00 128.00 4.00 24.00 8.00 4.00 4.00 4.00 2.00
TREF
HKLF 4
END
;
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_Compound_4b
_database_code_depnum_ccdc_archive 'CCDC 2104756'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H64 As2 B2 Cl2 N12 O4 Pt W2'
_chemical_formula_sum            'C60 H64 As2 B2 Cl2 N12 O4 Pt W2'
_chemical_formula_weight         1822.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H64 As2 B2 Cl2 N12 O4 Pt W2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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                   18.6734(6)
_cell_length_b                   10.6507(3)
_cell_length_c                   33.0022(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.722(3)
_cell_angle_gamma                90
_cell_volume                     6504.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3168
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.6640
_cell_measurement_theta_min      5.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -1 9 0.0185
12 1 -9 0.0185
1 -7 3 0.0760
-1 7 -3 0.0760
-9 0 -11 0.0133
9 0 11 0.0133
10 1 -15 0.0175
-10 -1 15 0.0175

_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.027
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
-11.5514 -0.5267 8.8883 0.0233 0.0874 -0.9959
11.5514 0.5267 -8.8883 -0.0233 -0.0874 0.9959
1.1533 -6.8262 2.5483 -0.2307 -0.9666 -0.1120
-1.1533 6.8262 -2.5483 0.2307 0.9666 0.1120
-9.4025 -0.3127 -11.1132 0.8368 -0.0197 -0.5472
9.4025 0.3127 11.1132 -0.8368 0.0197 0.5472
9.6533 1.1777 -14.5924 0.3075 -0.0101 0.9515
-9.6533 -1.1777 14.5924 -0.3075 0.0101 -0.9515

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10468
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.904
_diffrn_reflns_theta_min         4.780
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -21.00   1.00   20.00    --  -36.03 -38.00 120.00   84
  2  ω    -76.00  -6.00   1.00   20.00    --  -36.03 125.00  30.00   70
  3  ω     38.00  84.00   1.00   20.00    --   36.03-125.00 -60.00   46
  4  ω     31.00  89.00   1.00   20.00    --   36.03  57.00   0.00   58
  5  ω     54.00 144.00   1.00   60.00    --  105.15 -15.00 120.00   90
  6  ω     37.00 106.00   1.00   60.00    --  105.15 -95.00-150.00   69
  7  ω     94.00 165.00   1.00   60.00    --  105.15  61.00 -30.00   71
  8  ω     39.00 106.00   1.00   60.00    --  105.15-111.00  30.00   67
  9  ω    106.00 173.00   1.00   60.00    --  105.15  77.00  90.00   67
 10  ω     42.00 117.00   1.00   60.00    --  105.15 -77.00  60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0367578000
_diffrn_orient_matrix_UB_12      0.0109734000
_diffrn_orient_matrix_UB_13      -0.0445049000
_diffrn_orient_matrix_UB_21      -0.0095459000
_diffrn_orient_matrix_UB_22      0.1421667000
_diffrn_orient_matrix_UB_23      0.0058479000
_diffrn_orient_matrix_UB_31      0.0742044000
_diffrn_orient_matrix_UB_32      0.0236331000
_diffrn_orient_matrix_UB_33      -0.0142088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4671
_reflns_number_total             6028
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.151
_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)+(0.0303P)²+32.9052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C15(H15), C6(H6), C18(H18), C13(H13), C7(H7), C23(H23),
 C8(H8), C28(H28), C9(H9), C14(H14), C12(H12)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C16(H16A,H16B,
 H16C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.50547(4) 0.250000 0.03379(12) Uani 1 2 d S T P . .
W1 W 0.60257(2) 0.51438(4) 0.39970(2) 0.03695(11) Uani 1 1 d . . . . .
As1 As 0.56964(5) 0.64491(8) 0.29387(3) 0.03215(19) Uani 1 1 d . . . . .
Cl1 Cl 0.43615(17) 0.3506(2) 0.21217(8) 0.0668(8) Uani 1 1 d . . . . .
O1 O 0.5205(5) 0.7532(8) 0.4251(2) 0.073(2) Uani 1 1 d . . . . .
C4 C 0.5352(4) 0.8123(8) 0.3033(2) 0.0369(18) Uani 1 1 d . . . . .
C11 C 0.7178(5) 0.7370(10) 0.3044(3) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.705067 0.782217 0.326424 0.062 Uiso 1 1 calc R U . . .
N3 N 0.5107(4) 0.3858(7) 0.4014(2) 0.0405(16) Uani 1 1 d . . . . .
C5 C 0.4766(5) 0.8281(9) 0.3229(3) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.451812 0.757972 0.330453 0.065 Uiso 1 1 calc R U . . .
N4 N 0.5182(4) 0.2749(7) 0.4229(2) 0.0454(18) Uani 1 1 d . . . . .
C19 C 0.6463(6) 0.3107(12) 0.5161(3) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.4123(5) 0.5032(10) 0.3599(3) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.420378 0.578471 0.375861 0.081 Uiso 1 1 calc R U . . .
H21B H 0.361447 0.492939 0.351313 0.081 Uiso 1 1 calc R U . . .
H21C H 0.437070 0.509103 0.336293 0.081 Uiso 1 1 calc R U . . .
C17 C 0.6502(6) 0.5140(11) 0.5012(3) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.4541(5) 0.2160(10) 0.4206(3) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.6239(5) 0.3275(8) 0.4758(2) 0.053(2) Uani 1 1 d . . . . .
C29 C 0.6762(6) 0.1295(10) 0.3946(3) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.7430(5) 0.3985(11) 0.3411(3) 0.062(3) Uani 1 1 d . . . . .
H26A H 0.707288 0.431663 0.320232 0.094 Uiso 1 1 calc R U . . .
H26B H 0.780595 0.358429 0.328704 0.094 Uiso 1 1 calc R U . . .
H26C H 0.763194 0.465573 0.358455 0.094 Uiso 1 1 calc R U . . .
N6 N 0.6423(4) 0.2267(7) 0.4093(2) 0.0465(18) Uani 1 1 d . . . . .
C15 C 0.6864(6) 0.5972(10) 0.2482(3) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.652066 0.550468 0.231662 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4531(6) 0.9463(11) 0.3319(4) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.413069 0.955041 0.345713 0.079 Uiso 1 1 calc R U . . .
C27 C 0.7084(5) 0.3046(10) 0.3662(3) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.6601(4) 0.3370(7) 0.3909(2) 0.0434(17) Uani 1 1 d . . . . .
C30 C 0.6648(7) -0.0043(11) 0.4070(4) 0.079(3) Uani 1 1 d . . . . .
H30A H 0.674801 -0.011506 0.436205 0.119 Uiso 1 1 calc R U . . .
H30B H 0.696743 -0.058322 0.394551 0.119 Uiso 1 1 calc R U . . .
H30C H 0.615648 -0.028294 0.398136 0.119 Uiso 1 1 calc R U . . .
C2 C 0.5497(5) 0.6664(9) 0.4168(3) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.6638(7) 0.4242(13) 0.5327(3) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.681541 0.440200 0.559942 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4403(4) 0.3928(9) 0.3852(3) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.8068(6) 0.6758(13) 0.2634(4) 0.073(4) Uani 1 1 d . . . . .
H13 H 0.853581 0.682274 0.256853 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6663(5) 0.6649(8) 0.2805(2) 0.0370(18) Uani 1 1 d . . . . .
C7 C 0.4876(6) 1.0485(9) 0.3210(3) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.471926 1.128188 0.327245 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4037(5) 0.2888(10) 0.3970(3) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.354739 0.271445 0.390248 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5456(7) 1.0348(9) 0.3006(4) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.569203 1.105932 0.292780 0.091 Uiso 1 1 calc R U . . .
C28 C 0.7191(6) 0.1755(10) 0.3677(3) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.749591 0.129452 0.353231 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5703(6) 0.9174(9) 0.2911(3) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.609737 0.909233 0.276857 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7569(6) 0.5982(13) 0.2404(3) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.771070 0.547705 0.219905 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6602(7) 0.6532(12) 0.5035(3) 0.078(4) Uani 1 1 d . . . . .
H16A H 0.613817 0.693585 0.499834 0.117 Uiso 1 1 calc R U . . .
H16B H 0.687583 0.680174 0.482485 0.117 Uiso 1 1 calc R U . . .
H16C H 0.685629 0.675353 0.529801 0.117 Uiso 1 1 calc R U . . .
C25 C 0.4438(6) 0.0940(11) 0.4413(4) 0.070(3) Uani 1 1 d . . . . .
H25A H 0.468866 0.028842 0.428836 0.106 Uiso 1 1 calc R U . . .
H25B H 0.393261 0.074360 0.438695 0.106 Uiso 1 1 calc R U . . .
H25C H 0.462839 0.100385 0.469753 0.106 Uiso 1 1 calc R U . . .
C12 C 0.7879(6) 0.7415(11) 0.2953(3) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.822190 0.790237 0.311175 0.079 Uiso 1 1 calc R U . . .
N1 N 0.6261(4) 0.4534(7) 0.4666(2) 0.0465(18) Uani 1 1 d . . . . .
C1 C 0.5852(4) 0.5756(7) 0.3476(2) 0.0333(16) Uani 1 1 d . . . . .
O2 O 0.7411(4) 0.6823(8) 0.4095(2) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.6914(5) 0.6212(9) 0.4063(3) 0.046(2) Uani 1 1 d . . . . .
B1 B 0.5931(6) 0.2312(11) 0.4428(4) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.6526(7) 0.1824(12) 0.5357(3) 0.088(4) Uani 1 1 d . . . . .
H20A H 0.606800 0.140327 0.530771 0.132 Uiso 1 1 calc R U . . .
H20B H 0.666808 0.191111 0.564588 0.132 Uiso 1 1 calc R U . . .
H20C H 0.688283 0.134088 0.524116 0.132 Uiso 1 1 calc R U . . .
H1 H 0.587(4) 0.129(8) 0.457(2) 0.04(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 As1 2.3424(9) . ?
Pt1 As1 2.3424(9) 2_655 ?
Pt1 Cl1 2.302(2) 2_655 ?
Pt1 Cl1 2.302(2) . ?
W1 N3 2.202(7) . ?
W1 N5 2.212(8) . ?
W1 C2 2.016(10) . ?
W1 N1 2.287(7) . ?
W1 C1 1.827(8) . ?
W1 C3 1.999(9) . ?
As1 C4 1.934(8) . ?
As1 C10 1.928(8) . ?
As1 C1 1.906(8) . ?
O1 C2 1.126(12) . ?
C4 C5 1.355(12) . ?
C4 C9 1.384(13) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(12) . ?
C11 C12 1.383(14) . ?
N3 N4 1.375(10) . ?
N3 C22 1.353(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(14) . ?
N4 C24 1.345(11) . ?
N4 B1 1.535(13) . ?
C19 N2 1.351(11) . ?
C19 C18 1.350(17) . ?
C19 C20 1.510(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.495(12) . ?
C17 C18 1.412(15) . ?
C17 C16 1.495(16) . ?
C17 N1 1.336(11) . ?
C24 C23 1.376(14) . ?
C24 C25 1.493(13) . ?
N2 N1 1.377(11) . ?
N2 B1 1.549(14) . ?
C29 N6 1.337(13) . ?
C29 C30 1.505(15) . ?
C29 C28 1.366(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.497(14) . ?
N6 N5 1.382(10) . ?
N6 B1 1.533(14) . ?
C15 H15 0.9300 . ?
C15 C10 1.379(12) . ?
C15 C14 1.375(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.340(15) . ?
C27 N5 1.341(12) . ?
C27 C28 1.389(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18 0.9300 . ?
C22 C23 1.385(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(17) . ?
C13 C12 1.348(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(16) . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(14) . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12 0.9300 . ?
O2 C3 1.127(11) . ?
B1 H1 1.19(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
As1 Pt1 As1 101.30(5) . 2_655 ?
Cl1 Pt1 As1 85.12(7) . 2_655 ?
Cl1 Pt1 As1 173.43(7) . . ?
Cl1 Pt1 As1 173.43(7) 2_655 2_655 ?
Cl1 Pt1 As1 85.12(7) 2_655 . ?
Cl1 Pt1 Cl1 88.49(13) 2_655 . ?
N3 W1 N5 82.3(3) . . ?
N3 W1 N1 81.2(3) . . ?
N5 W1 N1 81.4(3) . . ?
C2 W1 N3 94.6(3) . . ?
C2 W1 N5 170.9(3) . . ?
C2 W1 N1 89.7(3) . . ?
C1 W1 N3 101.9(3) . . ?
C1 W1 N5 102.1(3) . . ?
C1 W1 C2 86.9(4) . . ?
C1 W1 N1 175.6(3) . . ?
C1 W1 C3 86.5(4) . . ?
C3 W1 N3 171.5(3) . . ?
C3 W1 N5 95.1(3) . . ?
C3 W1 C2 86.7(4) . . ?
C3 W1 N1 90.4(3) . . ?
C4 As1 Pt1 121.0(2) . . ?
C10 As1 Pt1 112.8(2) . . ?
C10 As1 C4 106.1(4) . . ?
C1 As1 Pt1 109.4(2) . . ?
C1 As1 C4 102.7(3) . . ?
C1 As1 C10 103.0(3) . . ?
C5 C4 As1 119.9(7) . . ?
C5 C4 C9 118.8(9) . . ?
C9 C4 As1 121.2(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(10) . . ?
N4 N3 W1 121.5(5) . . ?
C22 N3 W1 132.4(6) . . ?
C22 N3 N4 106.2(7) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(10) . . ?
C6 C5 H5 119.4 . . ?
N3 N4 B1 120.3(7) . . ?
C24 N4 N3 110.0(7) . . ?
C24 N4 B1 129.5(8) . . ?
N2 C19 C20 122.5(11) . . ?
C18 C19 N2 108.0(10) . . ?
C18 C19 C20 129.4(10) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C18 C17 C16 128.7(10) . . ?
N1 C17 C18 108.0(10) . . ?
N1 C17 C16 123.3(9) . . ?
N4 C24 C23 107.8(9) . . ?
N4 C24 C25 123.2(9) . . ?
C23 C24 C25 129.0(9) . . ?
C19 N2 N1 109.3(8) . . ?
C19 N2 B1 129.8(9) . . ?
N1 N2 B1 120.6(7) . . ?
N6 C29 C30 123.0(10) . . ?
N6 C29 C28 107.7(9) . . ?
C28 C29 C30 129.3(11) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C29 N6 N5 110.3(8) . . ?
C29 N6 B1 130.1(9) . . ?
N5 N6 B1 119.5(8) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C10 120.5(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(10) . . ?
C7 C6 H6 119.8 . . ?
N5 C27 C26 122.6(9) . . ?
N5 C27 C28 109.7(9) . . ?
C28 C27 C26 127.6(10) . . ?
N6 N5 W1 121.2(6) . . ?
C27 N5 W1 132.7(6) . . ?
C27 N5 N6 105.6(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C2 W1 177.6(9) . . ?
C19 C18 C17 107.3(9) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
N3 C22 C21 120.9(8) . . ?
N3 C22 C23 109.5(8) . . ?
C23 C22 C21 129.6(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(10) . . ?
C11 C10 As1 121.9(7) . . ?
C15 C10 As1 118.7(7) . . ?
C15 C10 C11 119.2(9) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(10) . . ?
C8 C7 H7 120.3 . . ?
C24 C23 C22 106.5(8) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(10) . . ?
C9 C8 H8 119.3 . . ?
C29 C28 C27 106.5(10) . . ?
C29 C28 H28 126.7 . . ?
C27 C28 H28 126.7 . . ?
C4 C9 H9 120.6 . . ?
C8 C9 C4 118.7(9) . . ?
C8 C9 H9 120.6 . . ?
C15 C14 C13 119.3(11) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(10) . . ?
C13 C12 H12 119.8 . . ?
C17 N1 W1 133.3(7) . . ?
C17 N1 N2 107.4(8) . . ?
N2 N1 W1 118.8(5) . . ?
W1 C1 As1 177.7(5) . . ?
O2 C3 W1 178.9(9) . . ?
N4 B1 N2 109.3(9) . . ?
N4 B1 H1 109(4) . . ?
N2 B1 H1 112(4) . . ?
N6 B1 N4 107.5(8) . . ?
N6 B1 N2 109.0(8) . . ?
N6 B1 H1 111(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N3 N4 C24 177.5(6) . . . . ?
W1 N3 N4 B1 -6.3(11) . . . . ?
W1 N3 C22 C21 1.1(14) . . . . ?
W1 N3 C22 C23 -177.1(7) . . . . ?
As1 C4 C5 C6 176.6(8) . . . . ?
As1 C4 C9 C8 -176.6(9) . . . . ?
C4 C5 C6 C7 0.8(18) . . . . ?
N3 N4 C24 C23 0.4(12) . . . . ?
N3 N4 C24 C25 -179.0(10) . . . . ?
N3 N4 B1 N2 62.9(11) . . . . ?
N3 N4 B1 N6 -55.3(12) . . . . ?
N3 C22 C23 C24 -0.9(12) . . . . ?
C5 C4 C9 C8 2.0(16) . . . . ?
C5 C6 C7 C8 0.5(19) . . . . ?
N4 N3 C22 C21 179.3(8) . . . . ?
N4 N3 C22 C23 1.2(11) . . . . ?
N4 C24 C23 C22 0.3(12) . . . . ?
C19 N2 N1 W1 173.9(7) . . . . ?
C19 N2 N1 C17 0.4(12) . . . . ?
C19 N2 B1 N4 122.8(11) . . . . ?
C19 N2 B1 N6 -120.0(11) . . . . ?
C21 C22 C23 C24 -178.9(10) . . . . ?
C24 N4 B1 N2 -121.7(11) . . . . ?
C24 N4 B1 N6 120.1(11) . . . . ?
N2 C19 C18 C17 1.0(15) . . . . ?
C29 N6 N5 W1 170.4(6) . . . . ?
C29 N6 N5 C27 -2.9(10) . . . . ?
C29 N6 B1 N4 -117.2(11) . . . . ?
C29 N6 B1 N2 124.4(10) . . . . ?
C26 C27 N5 W1 9.3(13) . . . . ?
C26 C27 N5 N6 -178.5(8) . . . . ?
C26 C27 C28 C29 -180.0(9) . . . . ?
N6 C29 C28 C27 -1.3(11) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
N5 N6 B1 N4 66.2(10) . . . . ?
N5 N6 B1 N2 -52.2(11) . . . . ?
N5 C27 C28 C29 -0.5(11) . . . . ?
C30 C29 N6 N5 -176.8(9) . . . . ?
C30 C29 N6 B1 6.4(16) . . . . ?
C30 C29 C28 C27 178.0(11) . . . . ?
C18 C19 N2 N1 -0.9(13) . . . . ?
C18 C19 N2 B1 -175.6(11) . . . . ?
C18 C17 N1 W1 -171.9(8) . . . . ?
C18 C17 N1 N2 0.2(13) . . . . ?
C22 N3 N4 C24 -1.0(10) . . . . ?
C22 N3 N4 B1 175.2(9) . . . . ?
C10 C11 C12 C13 -0.4(17) . . . . ?
C10 C15 C14 C13 -4.8(18) . . . . ?
C7 C8 C9 C4 -1(2) . . . . ?
C28 C29 N6 N5 2.6(11) . . . . ?
C28 C29 N6 B1 -174.2(9) . . . . ?
C28 C27 N5 W1 -170.2(6) . . . . ?
C28 C27 N5 N6 2.0(10) . . . . ?
C9 C4 C5 C6 -2.0(16) . . . . ?
C14 C15 C10 As1 -173.0(9) . . . . ?
C14 C15 C10 C11 1.7(15) . . . . ?
C14 C13 C12 C11 -2.8(19) . . . . ?
C16 C17 C18 C19 179.6(13) . . . . ?
C16 C17 N1 W1 7.7(18) . . . . ?
C16 C17 N1 N2 179.9(11) . . . . ?
C25 C24 C23 C22 179.6(11) . . . . ?
C12 C11 C10 As1 175.4(8) . . . . ?
C12 C11 C10 C15 0.9(15) . . . . ?
C12 C13 C14 C15 5.3(19) . . . . ?
N1 C17 C18 C19 -0.8(15) . . . . ?
N1 N2 B1 N4 -51.4(12) . . . . ?
N1 N2 B1 N6 65.9(12) . . . . ?
B1 N4 C24 C23 -175.3(10) . . . . ?
B1 N4 C24 C25 5.3(17) . . . . ?
B1 N2 N1 W1 -10.8(12) . . . . ?
B1 N2 N1 C17 175.7(9) . . . . ?
B1 N6 N5 W1 -12.4(10) . . . . ?
B1 N6 N5 C27 174.3(8) . . . . ?
C20 C19 N2 N1 -177.9(11) . . . . ?
C20 C19 N2 B1 7.4(19) . . . . ?
C20 C19 C18 C17 177.7(13) . . . . ?


_ins_header                      
;
TITL BF163E2_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  18.673380  10.650748  33.002192  90.0000  97.7221  90.0000
ZERR    4.00   0.000572   0.000342   0.001115   0.0000   0.0031   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H B N O Cl As W Pt
UNIT 240.00 256.00 8.00 48.00 16.00 8.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2104755'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 As B Cl2 N6 O2 Os W'
_chemical_formula_sum            'C40 H46 As B Cl2 N6 O2 Os W'
_chemical_formula_weight         1173.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H46 As B Cl2 N6 O2 Os W'
_chemical_oxdiff_usercomment     'CDCl3 sit'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 '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                   19.4992(5)
_cell_length_b                   12.8152(2)
_cell_length_c                   18.7410(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.454(3)
_cell_angle_gamma                90
_cell_volume                     4155.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10634
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.5670
_cell_measurement_theta_min      4.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -1 1 0.0055
-10 1 -1 0.0055
-5 5 10 0.0405
5 -5 -10 0.0405
5 -3 -11 0.0425
-5 3 11 0.0425
2 7 -5 0.0657
-2 -7 5 0.0657

_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.011
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
10.4515 -0.9423 1.3355 -0.2324 -0.9726 0.0092
-10.4515 0.9423 -1.3355 0.2324 0.9726 -0.0092
-5.2794 5.1198 9.5495 0.0104 0.0536 0.9985
5.2794 -5.1198 -9.5495 -0.0104 -0.0536 -0.9985
5.3743 -2.7877 -11.4553 0.3117 -0.0055 -0.9502
-5.3743 2.7877 11.4553 -0.3117 0.0055 0.9502
1.9732 7.4728 -5.3143 0.9785 -0.0251 0.2049
-1.9732 -7.4728 5.3143 -0.9785 0.0251 -0.2049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.812
_diffrn_reflns_theta_min         4.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -19.00   1.00    7.00    --  -36.03 -38.00-120.00   83
  2  ω    -78.00  31.00   1.00    7.00    --  -36.03   0.00  90.00  109
  3  ω    -51.00  20.00   1.00    7.00    --  -36.03  57.00 120.00   71
  4  ω      7.00  73.00   1.00    7.00    --   36.03 -99.00-150.00   66
  5  ω     33.00  96.00   1.00    7.00    --   36.03-136.00  54.00   63
  6  ω    117.00 159.00   1.00   30.00    --  105.15  61.00  30.00   42
  7  ω     38.00 114.00   1.00   30.00    --  105.15 -45.00-180.00   76
  8  ω     44.00 164.00   1.00   30.00    --  105.15   0.00  30.00  120
  9  ω     38.00 115.00   1.00   30.00    --  105.15 -45.00 -30.00   77
 10  ω     60.00 109.00   1.00   30.00    --  105.15-111.00 -30.00   49
 11  ω     58.00 123.00   1.00   30.00    --  105.15 -45.00-120.00   65
 12  ω     53.00 105.00   1.00   30.00    --  105.15 -95.00-150.00   52
 13  ω     37.00 123.00   1.00   30.00    --  105.15 -45.00  90.00   86
 14  ω     50.00 106.00   1.00   30.00    --  105.15 -95.00 120.00   56
 15  ω    103.00 173.00   1.00   30.00    --  105.15  77.00-120.00   70
 16  ω     53.00 124.00   1.00   30.00    --  105.15 -77.00 -30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068656000
_diffrn_orient_matrix_UB_12      0.0947136000
_diffrn_orient_matrix_UB_13      -0.0534826000
_diffrn_orient_matrix_UB_21      -0.0887467000
_diffrn_orient_matrix_UB_22      -0.0078359000
_diffrn_orient_matrix_UB_23      -0.0392485000
_diffrn_orient_matrix_UB_31      -0.0007505000
_diffrn_orient_matrix_UB_32      0.0736166000
_diffrn_orient_matrix_UB_33      0.0646777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6820
_reflns_number_total             7880
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.025
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C36(H36), C5(H5), C37(H37), C9(H9), C8(H8), C28(H28),
 C7(H7), C18(H18), C15(H15), C23(H23), C6(H6), C11(H11), C12(H12), C14(H14),
 C13(H13)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C)
;
_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
Os1 Os 0.35370(2) 0.06309(2) 0.47849(2) 0.02515(7) Uani 1 1 d . . . . .
W1 W 0.18586(2) 0.29925(2) 0.56655(2) 0.02514(7) Uani 1 1 d . . . . .
As1 As 0.26136(3) 0.04418(4) 0.53396(3) 0.02305(11) Uani 1 1 d . . . . .
Cl1 Cl 0.44850(7) 0.08008(11) 0.61748(7) 0.0340(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36687(8) -0.12559(10) 0.49417(8) 0.0365(3) Uani 1 1 d . . . . .
N5 N 0.1733(2) 0.3898(3) 0.4607(3) 0.0276(8) Uani 1 1 d . . . . .
N6 N 0.1974(3) 0.4915(3) 0.4694(3) 0.0314(9) Uani 1 1 d . . . . .
N3 N 0.2952(2) 0.3829(4) 0.6321(3) 0.0325(9) Uani 1 1 d . . . . .
N4 N 0.3047(2) 0.4829(3) 0.6106(3) 0.0316(9) Uani 1 1 d . . . . .
O1 O 0.1821(3) 0.2085(3) 0.7205(3) 0.0483(11) Uani 1 1 d . . . . .
O2 O 0.0188(2) 0.2055(4) 0.4712(3) 0.0545(13) Uani 1 1 d . . . . .
N1 N 0.1375(3) 0.4544(3) 0.5886(3) 0.0316(9) Uani 1 1 d . . . . .
N2 N 0.1723(3) 0.5450(3) 0.5830(3) 0.0298(9) Uani 1 1 d . . . . .
C33 C 0.4024(4) 0.0663(5) 0.3931(4) 0.0436(14) Uani 1 1 d . . . . .
H33 H 0.438478 0.022330 0.389175 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2903(3) -0.0282(4) 0.6360(3) 0.0271(10) Uani 1 1 d . . . . .
C34 C 0.4280(3) 0.1542(5) 0.4416(3) 0.0360(12) Uani 1 1 d . . . . .
H34 H 0.480823 0.167550 0.469097 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1642(3) -0.0236(4) 0.4608(3) 0.0285(10) Uani 1 1 d . . . . .
C36 C 0.2951(3) 0.2001(4) 0.4080(3) 0.0294(10) Uani 1 1 d . . . . .
H36 H 0.259216 0.242834 0.413417 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2481(4) -0.0077(4) 0.6771(3) 0.0383(12) Uani 1 1 d . . . . .
H5 H 0.206657 0.038466 0.655359 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1399(3) 0.6273(4) 0.6013(3) 0.0347(11) Uani 1 1 d . . . . .
C29 C 0.1756(4) 0.5350(5) 0.3970(4) 0.0406(13) Uani 1 1 d . . . . .
C26 C 0.1010(3) 0.2657(4) 0.3485(3) 0.0352(11) Uani 1 1 d . . . . .
H26A H 0.129049 0.211969 0.386491 0.053 Uiso 1 1 calc R U . . .
H26B H 0.103062 0.253077 0.298983 0.053 Uiso 1 1 calc R U . . .
H26C H 0.048143 0.265409 0.338632 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2686(3) 0.1106(4) 0.3573(3) 0.0333(11) Uani 1 1 d . . . . .
H37 H 0.215815 0.097338 0.329384 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3792(4) 0.5137(5) 0.6556(4) 0.0434(14) Uani 1 1 d . . . . .
C35 C 0.3750(3) 0.2259(4) 0.4506(3) 0.0327(11) Uani 1 1 d . . . . .
C2 C 0.1857(3) 0.2417(4) 0.6659(3) 0.0344(11) Uani 1 1 d . . . . .
C17 C 0.0838(3) 0.4794(4) 0.6105(4) 0.0361(12) Uani 1 1 d . . . . .
C3 C 0.0786(3) 0.2418(4) 0.5055(4) 0.0369(12) Uani 1 1 d . . . . .
C21 C 0.3775(3) 0.2493(5) 0.7316(4) 0.0448(14) Uani 1 1 d . . . . .
H21A H 0.335913 0.234444 0.743985 0.067 Uiso 1 1 calc R U . . .
H21B H 0.425467 0.250339 0.780418 0.067 Uiso 1 1 calc R U . . .
H21C H 0.379585 0.196444 0.696405 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3510(3) -0.0977(4) 0.6677(3) 0.0340(11) Uani 1 1 d . . . . .
H9 H 0.379488 -0.111621 0.640355 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2220(3) 0.1744(4) 0.5511(3) 0.0272(10) Uani 1 1 d . . . . .
C8 C 0.3698(4) -0.1469(5) 0.7405(4) 0.0423(13) Uani 1 1 d . . . . .
H8 H 0.410232 -0.194757 0.761339 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1372(4) 0.4589(5) 0.3393(4) 0.0407(13) Uani 1 1 d . . . . .
H28 H 0.116208 0.466076 0.283798 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3288(4) -0.1249(5) 0.7817(3) 0.0441(14) Uani 1 1 d . . . . .
H7 H 0.342343 -0.156970 0.830936 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0835(3) 0.5876(5) 0.6194(4) 0.0398(12) Uani 1 1 d . . . . .
H18 H 0.051686 0.625674 0.634511 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3208(3) 0.0413(5) 0.3483(3) 0.0362(12) Uani 1 1 d . . . . .
C15 C 0.1589(4) -0.0794(5) 0.3957(4) 0.0395(13) Uani 1 1 d . . . . .
H15 H 0.202345 -0.087302 0.387721 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4173(3) 0.4321(5) 0.7073(4) 0.0462(15) Uani 1 1 d . . . . .
H23 H 0.469023 0.431236 0.745623 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3646(3) 0.3524(5) 0.6917(3) 0.0367(12) Uani 1 1 d . . . . .
C6 C 0.2671(4) -0.0555(5) 0.7507(4) 0.0466(15) Uani 1 1 d . . . . .
H6 H 0.239146 -0.041116 0.778461 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1001(4) -0.0148(5) 0.4733(4) 0.0436(13) Uani 1 1 d . . . . .
H11 H 0.103647 0.020919 0.518083 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1366(3) 0.3697(4) 0.3817(3) 0.0318(11) Uani 1 1 d . . . . .
C20 C 0.1638(4) 0.7375(5) 0.5999(5) 0.0489(16) Uani 1 1 d . . . . .
H20A H 0.218116 0.744615 0.635121 0.073 Uiso 1 1 calc R U . . .
H20B H 0.135473 0.782866 0.617632 0.073 Uiso 1 1 calc R U . . .
H20C H 0.153148 0.755903 0.546167 0.073 Uiso 1 1 calc R U . . .
C25 C 0.4092(4) 0.6164(6) 0.6460(5) 0.0574(18) Uani 1 1 d . . . . .
H25A H 0.411741 0.617666 0.596032 0.086 Uiso 1 1 calc R U . . .
H25B H 0.459912 0.627249 0.689681 0.086 Uiso 1 1 calc R U . . .
H25C H 0.375293 0.670725 0.645991 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2951(5) -0.0539(5) 0.2987(4) 0.0557(18) Uani 1 1 d . . . . .
H31A H 0.327916 -0.111232 0.327527 0.084 Uiso 1 1 calc R U . . .
H31B H 0.298025 -0.043092 0.249436 0.084 Uiso 1 1 calc R U . . .
H31C H 0.242772 -0.069421 0.286733 0.084 Uiso 1 1 calc R U . . .
C12 C 0.0299(4) -0.0593(6) 0.4191(5) 0.0555(18) Uani 1 1 d . . . . .
H12 H -0.013529 -0.051504 0.427091 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1933(6) 0.6458(5) 0.3861(4) 0.063(2) Uani 1 1 d . . . . .
H30A H 0.175426 0.691261 0.414672 0.094 Uiso 1 1 calc R U . . .
H30B H 0.167780 0.663081 0.329912 0.094 Uiso 1 1 calc R U . . .
H30C H 0.248113 0.653950 0.406617 0.094 Uiso 1 1 calc R U . . .
C14 C 0.0895(4) -0.1235(5) 0.3420(4) 0.0512(16) Uani 1 1 d . . . . .
H14 H 0.086236 -0.159681 0.297512 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0320(4) 0.4015(5) 0.6209(4) 0.0477(15) Uani 1 1 d . . . . .
H16A H -0.002008 0.371493 0.569725 0.072 Uiso 1 1 calc R U . . .
H16B H 0.001971 0.435616 0.642775 0.072 Uiso 1 1 calc R U . . .
H16C H 0.062691 0.347490 0.656970 0.072 Uiso 1 1 calc R U . . .
C38 C 0.3975(4) 0.3248(5) 0.5017(4) 0.0468(14) Uani 1 1 d . . . . .
H38 H 0.372236 0.324433 0.536304 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0248(4) -0.1144(5) 0.3540(4) 0.0512(16) Uani 1 1 d . . . . .
H13 H -0.021587 -0.145392 0.318396 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3688(5) 0.4182(6) 0.4456(5) 0.0586(18) Uani 1 1 d . . . . .
H39A H 0.393842 0.419739 0.411917 0.088 Uiso 1 1 calc R U . . .
H39B H 0.380438 0.481183 0.476753 0.088 Uiso 1 1 calc R U . . .
H39C H 0.313916 0.412740 0.412677 0.088 Uiso 1 1 calc R U . . .
B1 B 0.2339(3) 0.5457(4) 0.5529(4) 0.0301(12) Uani 1 1 d . . . . .
H1 H 0.248738 0.617502 0.548303 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4844(5) 0.3321(7) 0.5541(5) 0.064(2) Uani 1 1 d . . . . .
H40A H 0.502589 0.270137 0.586218 0.096 Uiso 1 1 calc R U . . .
H40B H 0.496217 0.391910 0.588539 0.096 Uiso 1 1 calc R U . . .
H40C H 0.509414 0.338745 0.520525 0.096 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
Os1 As1 2.4715(5) . ?
Os1 Cl1 2.4103(12) . ?
Os1 Cl2 2.4351(13) . ?
Os1 C33 2.206(6) . ?
Os1 C34 2.206(5) . ?
Os1 C36 2.178(5) . ?
Os1 C37 2.193(5) . ?
Os1 C35 2.236(5) . ?
Os1 C32 2.236(5) . ?
W1 N5 2.212(4) . ?
W1 N3 2.189(4) . ?
W1 N1 2.318(4) . ?
W1 C2 2.005(5) . ?
W1 C3 2.005(5) . ?
W1 C1 1.824(5) . ?
As1 C4 1.960(5) . ?
As1 C10 1.956(5) . ?
As1 C1 1.925(5) . ?
N5 N6 1.369(6) . ?
N5 C27 1.340(7) . ?
N6 C29 1.342(8) . ?
N6 B1 1.553(7) . ?
N3 N4 1.381(7) . ?
N3 C22 1.356(7) . ?
N4 C24 1.360(7) . ?
N4 B1 1.532(7) . ?
O1 C2 1.138(7) . ?
O2 C3 1.140(7) . ?
N1 N2 1.372(6) . ?
N1 C17 1.329(7) . ?
N2 C19 1.354(7) . ?
N2 B1 1.544(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(9) . ?
C33 C32 1.452(9) . ?
C4 C5 1.388(8) . ?
C4 C9 1.378(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.452(8) . ?
C10 C15 1.378(8) . ?
C10 C11 1.379(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.427(8) . ?
C36 C35 1.423(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(8) . ?
C19 C18 1.387(9) . ?
C19 C20 1.491(8) . ?
C29 C28 1.390(9) . ?
C29 C30 1.497(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.499(7) . ?
C37 H37 0.9300 . ?
C37 C32 1.418(8) . ?
C24 C23 1.386(10) . ?
C24 C25 1.484(10) . ?
C35 C38 1.525(9) . ?
C17 C18 1.397(8) . ?
C17 C16 1.495(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.481(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.391(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.395(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.390(9) . ?
C18 H18 0.9300 . ?
C32 C31 1.475(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.382(9) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.396(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.374(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.385(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.519(9) . ?
C38 C40 1.520(10) . ?
C13 H13 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
B1 H1 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Os1 As1 84.19(3) . . ?
Cl1 Os1 Cl2 88.49(5) . . ?
Cl2 Os1 As1 84.75(3) . . ?
C33 Os1 As1 161.43(18) . . ?
C33 Os1 Cl1 114.21(17) . . ?
C33 Os1 Cl2 92.84(18) . . ?
C33 Os1 C34 36.6(2) . . ?
C33 Os1 C35 68.0(2) . . ?
C33 Os1 C32 38.2(2) . . ?
C34 Os1 As1 153.54(17) . . ?
C34 Os1 Cl1 90.22(14) . . ?
C34 Os1 Cl2 121.02(16) . . ?
C34 Os1 C35 38.1(2) . . ?
C34 Os1 C32 67.9(2) . . ?
C36 Os1 As1 93.09(14) . . ?
C36 Os1 Cl1 120.60(14) . . ?
C36 Os1 Cl2 150.54(14) . . ?
C36 Os1 C33 80.0(2) . . ?
C36 Os1 C34 67.7(2) . . ?
C36 Os1 C37 38.1(2) . . ?
C36 Os1 C35 37.6(2) . . ?
C36 Os1 C32 68.4(2) . . ?
C37 Os1 As1 96.48(15) . . ?
C37 Os1 Cl1 158.67(16) . . ?
C37 Os1 Cl2 112.82(16) . . ?
C37 Os1 C33 67.5(2) . . ?
C37 Os1 C34 79.7(2) . . ?
C37 Os1 C35 68.4(2) . . ?
C37 Os1 C32 37.3(2) . . ?
C35 Os1 As1 116.06(15) . . ?
C35 Os1 Cl1 92.06(14) . . ?
C35 Os1 Cl2 159.14(15) . . ?
C32 Os1 As1 123.28(16) . . ?
C32 Os1 Cl1 151.86(16) . . ?
C32 Os1 Cl2 88.22(16) . . ?
C32 Os1 C35 81.5(2) . . ?
N5 W1 N1 79.86(16) . . ?
N3 W1 N5 85.57(17) . . ?
N3 W1 N1 81.42(17) . . ?
C2 W1 N5 168.31(19) . . ?
C2 W1 N3 94.4(2) . . ?
C2 W1 N1 88.58(19) . . ?
C3 W1 N5 91.5(2) . . ?
C3 W1 N3 172.1(2) . . ?
C3 W1 N1 90.8(2) . . ?
C3 W1 C2 87.0(2) . . ?
C1 W1 N5 102.06(18) . . ?
C1 W1 N3 99.84(19) . . ?
C1 W1 N1 177.76(19) . . ?
C1 W1 C2 89.5(2) . . ?
C1 W1 C3 88.0(2) . . ?
C4 As1 Os1 121.26(15) . . ?
C10 As1 Os1 114.00(16) . . ?
C10 As1 C4 102.9(2) . . ?
C1 As1 Os1 114.15(14) . . ?
C1 As1 C4 101.8(2) . . ?
C1 As1 C10 99.8(2) . . ?
N6 N5 W1 120.2(3) . . ?
C27 N5 W1 132.2(4) . . ?
C27 N5 N6 107.1(4) . . ?
N5 N6 B1 121.2(4) . . ?
C29 N6 N5 110.1(5) . . ?
C29 N6 B1 128.1(5) . . ?
N4 N3 W1 121.1(3) . . ?
C22 N3 W1 131.7(4) . . ?
C22 N3 N4 107.0(5) . . ?
N3 N4 B1 119.7(4) . . ?
C24 N4 N3 109.7(5) . . ?
C24 N4 B1 130.0(5) . . ?
N2 N1 W1 117.1(3) . . ?
C17 N1 W1 134.8(4) . . ?
C17 N1 N2 108.0(4) . . ?
N1 N2 B1 121.9(4) . . ?
C19 N2 N1 109.5(5) . . ?
C19 N2 B1 128.4(5) . . ?
Os1 C33 H33 129.8 . . ?
C34 C33 Os1 71.7(3) . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.7(5) . . ?
C32 C33 Os1 72.0(3) . . ?
C32 C33 H33 119.1 . . ?
C5 C4 As1 118.3(4) . . ?
C9 C4 As1 122.0(4) . . ?
C9 C4 C5 119.7(5) . . ?
Os1 C34 H34 130.0 . . ?
C33 C34 Os1 71.7(3) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(5) . . ?
C35 C34 Os1 72.0(3) . . ?
C35 C34 H34 119.0 . . ?
C15 C10 As1 120.3(4) . . ?
C15 C10 C11 119.3(5) . . ?
C11 C10 As1 120.4(4) . . ?
Os1 C36 H36 128.3 . . ?
C37 C36 Os1 71.5(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 Os1 73.4(3) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(5) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
N2 C19 C18 107.0(5) . . ?
N2 C19 C20 123.2(5) . . ?
C18 C19 C20 129.9(5) . . ?
N6 C29 C28 107.5(5) . . ?
N6 C29 C30 123.1(6) . . ?
C28 C29 C30 129.3(6) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
Os1 C37 H37 130.1 . . ?
C36 C37 Os1 70.4(3) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 Os1 73.0(3) . . ?
C32 C37 C36 121.5(5) . . ?
C32 C37 H37 119.2 . . ?
N4 C24 C23 106.8(6) . . ?
N4 C24 C25 123.4(6) . . ?
C23 C24 C25 129.8(6) . . ?
C34 C35 Os1 69.8(3) . . ?
C34 C35 C38 125.7(5) . . ?
C36 C35 Os1 69.0(3) . . ?
C36 C35 C34 116.2(5) . . ?
C36 C35 C38 118.0(5) . . ?
C38 C35 Os1 131.3(4) . . ?
O1 C2 W1 177.0(5) . . ?
N1 C17 C18 108.8(5) . . ?
N1 C17 C16 123.8(5) . . ?
C18 C17 C16 127.4(5) . . ?
O2 C3 W1 177.5(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C4 C9 H9 119.9 . . ?
C4 C9 C8 120.1(6) . . ?
C8 C9 H9 119.9 . . ?
W1 C1 As1 178.8(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C29 C28 H28 127.0 . . ?
C29 C28 C27 105.9(5) . . ?
C27 C28 H28 127.0 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C19 C18 C17 106.7(5) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
C33 C32 Os1 69.8(3) . . ?
C33 C32 C31 120.7(6) . . ?
C37 C32 Os1 69.7(3) . . ?
C37 C32 C33 116.7(5) . . ?
C37 C32 C31 122.6(6) . . ?
C31 C32 Os1 129.4(4) . . ?
C10 C15 H15 119.8 . . ?
C10 C15 C14 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C24 C23 H23 126.2 . . ?
C22 C23 C24 107.7(5) . . ?
C22 C23 H23 126.2 . . ?
N3 C22 C21 123.1(5) . . ?
N3 C22 C23 108.8(6) . . ?
C23 C22 C21 128.0(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.7(6) . . ?
C7 C6 H6 120.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
N5 C27 C26 122.6(5) . . ?
N5 C27 C28 109.4(5) . . ?
C28 C27 C26 128.0(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C38 H38 108.9 . . ?
C39 C38 C35 108.2(5) . . ?
C39 C38 H38 108.9 . . ?
C39 C38 C40 110.1(6) . . ?
C40 C38 C35 111.7(6) . . ?
C40 C38 H38 108.9 . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 B1 H1 110.4 . . ?
N4 B1 N6 108.8(4) . . ?
N4 B1 N2 109.7(5) . . ?
N4 B1 H1 110.4 . . ?
N2 B1 N6 107.0(4) . . ?
N2 B1 H1 110.4 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 C33 C34 C35 -53.8(5) . . . . ?
Os1 C33 C32 C37 53.3(4) . . . . ?
Os1 C33 C32 C31 -124.6(5) . . . . ?
Os1 C34 C35 C36 -52.6(4) . . . . ?
Os1 C34 C35 C38 127.0(5) . . . . ?
Os1 C36 C37 C32 -54.3(5) . . . . ?
Os1 C36 C35 C34 53.1(4) . . . . ?
Os1 C36 C35 C38 -126.6(5) . . . . ?
Os1 C37 C32 C33 -53.3(4) . . . . ?
Os1 C37 C32 C31 124.5(6) . . . . ?
Os1 C35 C38 C39 -154.0(5) . . . . ?
Os1 C35 C38 C40 84.6(7) . . . . ?
W1 N5 N6 C29 -172.2(4) . . . . ?
W1 N5 N6 B1 0.1(6) . . . . ?
W1 N5 C27 C26 -7.8(8) . . . . ?
W1 N5 C27 C28 171.6(4) . . . . ?
W1 N3 N4 C24 -174.6(4) . . . . ?
W1 N3 N4 B1 13.4(6) . . . . ?
W1 N3 C22 C21 -6.2(8) . . . . ?
W1 N3 C22 C23 174.4(4) . . . . ?
W1 N1 N2 C19 -177.0(3) . . . . ?
W1 N1 N2 B1 7.6(6) . . . . ?
W1 N1 C17 C18 176.0(4) . . . . ?
W1 N1 C17 C16 -5.6(9) . . . . ?
As1 C4 C5 C6 -178.8(5) . . . . ?
As1 C4 C9 C8 179.7(4) . . . . ?
As1 C10 C15 C14 -177.2(5) . . . . ?
As1 C10 C11 C12 177.1(5) . . . . ?
N5 N6 C29 C28 -0.9(7) . . . . ?
N5 N6 C29 C30 -179.9(6) . . . . ?
N5 N6 B1 N4 57.4(6) . . . . ?
N5 N6 B1 N2 -61.1(6) . . . . ?
N6 N5 C27 C26 -179.2(5) . . . . ?
N6 N5 C27 C28 0.2(6) . . . . ?
N6 C29 C28 C27 1.0(7) . . . . ?
N3 N4 C24 C23 -0.9(7) . . . . ?
N3 N4 C24 C25 178.3(6) . . . . ?
N3 N4 B1 N6 -65.4(6) . . . . ?
N3 N4 B1 N2 51.3(6) . . . . ?
N4 N3 C22 C21 179.1(5) . . . . ?
N4 N3 C22 C23 -0.3(6) . . . . ?
N4 C24 C23 C22 0.7(7) . . . . ?
N1 N2 C19 C18 0.3(6) . . . . ?
N1 N2 C19 C20 -179.2(5) . . . . ?
N1 N2 B1 N6 54.7(6) . . . . ?
N1 N2 B1 N4 -63.2(6) . . . . ?
N1 C17 C18 C19 0.3(7) . . . . ?
N2 N1 C17 C18 -0.1(6) . . . . ?
N2 N1 C17 C16 178.4(6) . . . . ?
N2 C19 C18 C17 -0.4(7) . . . . ?
C33 C34 C35 Os1 53.7(5) . . . . ?
C33 C34 C35 C36 1.1(8) . . . . ?
C33 C34 C35 C38 -179.3(5) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C4 C9 C8 C7 -1.2(9) . . . . ?
C34 C33 C32 Os1 -53.9(5) . . . . ?
C34 C33 C32 C37 -0.6(8) . . . . ?
C34 C33 C32 C31 -178.6(6) . . . . ?
C34 C35 C38 C39 112.2(7) . . . . ?
C34 C35 C38 C40 -9.2(8) . . . . ?
C10 C15 C14 C13 -1.5(11) . . . . ?
C10 C11 C12 C13 1.7(11) . . . . ?
C36 C37 C32 Os1 53.1(4) . . . . ?
C36 C37 C32 C33 -0.2(8) . . . . ?
C36 C37 C32 C31 177.6(5) . . . . ?
C36 C35 C38 C39 -68.2(7) . . . . ?
C36 C35 C38 C40 170.4(5) . . . . ?
C5 C4 C9 C8 0.0(8) . . . . ?
C19 N2 B1 N6 -119.8(5) . . . . ?
C19 N2 B1 N4 122.4(5) . . . . ?
C29 N6 B1 N4 -131.7(6) . . . . ?
C29 N6 B1 N2 109.8(6) . . . . ?
C29 C28 C27 N5 -0.7(7) . . . . ?
C29 C28 C27 C26 178.6(6) . . . . ?
C37 C36 C35 Os1 -55.0(4) . . . . ?
C37 C36 C35 C34 -1.9(7) . . . . ?
C37 C36 C35 C38 178.4(5) . . . . ?
C24 N4 B1 N6 124.4(6) . . . . ?
C24 N4 B1 N2 -118.8(6) . . . . ?
C24 C23 C22 N3 -0.2(7) . . . . ?
C24 C23 C22 C21 -179.6(6) . . . . ?
C35 C36 C37 Os1 55.9(4) . . . . ?
C35 C36 C37 C32 1.6(8) . . . . ?
C17 N1 N2 C19 -0.2(6) . . . . ?
C17 N1 N2 B1 -175.6(5) . . . . ?
C9 C4 C5 C6 0.9(9) . . . . ?
C9 C8 C7 C6 1.4(10) . . . . ?
C8 C7 C6 C5 -0.5(11) . . . . ?
C32 C33 C34 Os1 54.1(5) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C15 C10 C11 C12 -2.0(9) . . . . ?
C15 C14 C13 C12 1.2(11) . . . . ?
C22 N3 N4 C24 0.8(6) . . . . ?
C22 N3 N4 B1 -171.2(5) . . . . ?
C11 C10 C15 C14 1.9(9) . . . . ?
C11 C12 C13 C14 -1.3(11) . . . . ?
C27 N5 N6 C29 0.5(6) . . . . ?
C27 N5 N6 B1 172.8(5) . . . . ?
C20 C19 C18 C17 179.1(6) . . . . ?
C25 C24 C23 C22 -178.5(7) . . . . ?
C30 C29 C28 C27 179.9(7) . . . . ?
C16 C17 C18 C19 -178.1(6) . . . . ?
B1 N6 C29 C28 -172.6(5) . . . . ?
B1 N6 C29 C30 8.5(10) . . . . ?
B1 N4 C24 C23 170.0(5) . . . . ?
B1 N4 C24 C25 -10.7(10) . . . . ?
B1 N2 C19 C18 175.3(5) . . . . ?
B1 N2 C19 C20 -4.2(9) . . . . ?


_ins_header                      
;
TITL BF163A_scale05filt in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  19.499216  12.815164  18.741048  90.0000 117.4542  90.0000
ZERR    4.00   0.000456   0.000176   0.000449   0.0000   0.0030   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O Cl As W Os
UNIT 160.00 184.00 4.00 24.00 8.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_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 2.121
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 2069509'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 As B N6 O2 W, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C33 H37 As B Cl2 F3 N6 O5 S W'
_chemical_formula_weight         1027.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H35 As B F3 N6 O5 S W'
_chemical_oxdiff_usercomment     'Grown from evaporation of DCM solution'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.9239(2)
_cell_length_b                   19.4360(6)
_cell_length_c                   25.6769(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3954.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.6510
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 13 -1 0.0124
0 -13 1 0.0124
5 0 6 0.0530
-5 1 -6 0.0399
1 -1 -16 0.0070
-1 1 16 0.0070

_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.014
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
0.0000 13.0005 -0.9998 0.0228 0.1177 -1.0251
-0.0000 -13.0005 0.9998 -0.0228 -0.1177 1.0251
5.0000 -0.0008 6.0008 0.2632 0.9930 0.1416
-5.0000 1.0008 -6.0008 -0.2653 -0.9813 -0.2200
1.0001 -0.9982 -15.9998 0.8993 -0.3949 -0.0031
-1.0001 0.9982 15.9998 -0.8993 0.3949 0.0031

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8183
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.998
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  -9.00   1.00   30.00    --  -36.03 -77.00 -90.00   95
  2  ω    -51.00  30.00   1.00   30.00    --  -36.03  57.00-180.00   81
  3  ω     39.00 109.00   1.00   70.00    --  107.33 -95.00-180.00   70
  4  ω     95.00 140.00   1.00   70.00    --  107.33  45.00-150.00   45
  5  ω    100.00 167.00   1.00   70.00    --  107.33 111.00  30.00   67
  6  ω     50.00 127.00   1.00   70.00    --  107.33 -30.00  60.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1115872000
_diffrn_orient_matrix_UB_12      -0.0020215000
_diffrn_orient_matrix_UB_13      -0.0491079000
_diffrn_orient_matrix_UB_21      0.1579913000
_diffrn_orient_matrix_UB_22      0.0116587000
_diffrn_orient_matrix_UB_23      0.0338314000
_diffrn_orient_matrix_UB_31      0.0206625000
_diffrn_orient_matrix_UB_32      -0.0783628000
_diffrn_orient_matrix_UB_33      0.0063722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.449
_reflns_Friedel_fraction_full    0.593
_reflns_Friedel_fraction_max     0.558
_reflns_number_gt                5440
_reflns_number_total             6113
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Flack x determined using 1493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.029
_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)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B(H)
1.b Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B)
1.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C15(H15), C12(H12), C6(H6), C16(H16), C13(H13), C9(H9), C14(H14),
 C7(H7), C10(H10), C8(H8), C57(H57), C52(H52)
1.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C50(H50A,H50B,
 H50C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.3761(10) 0.1546(5) 0.1581(3) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.6672(18) 0.2856(6) 0.0877(4) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.8602(15) 0.0414(5) 0.1863(4) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.4817(16) 0.1570(7) 0.1870(5) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.7924(17) 0.0860(7) 0.2043(5) 0.033(3) Uani 1 1 d . . . . .
C5 C 0.9654(15) 0.3478(6) 0.1529(5) 0.028(3) Uani 1 1 d . . . . .
C4 C 1.0097(16) 0.2022(7) 0.0973(5) 0.034(3) Uani 1 1 d . . . . .
H4A H 1.098439 0.189086 0.120706 0.050 Uiso 1 1 calc GR . . . .
H4B H 1.057288 0.225440 0.067705 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.950472 0.161893 0.085795 0.050 Uiso 1 1 calc GR . . . .
C1 C 0.7728(15) 0.2194(7) 0.1923(5) 0.026(3) Uani 1 1 d . . . . .
C60 C 0.4493(17) 0.3272(8) 0.2254(5) 0.036(3) Uani 1 1 d . . . . .
H60A H 0.560687 0.332053 0.211158 0.054 Uiso 1 1 calc GR . . . .
H60B H 0.394964 0.371364 0.226213 0.054 Uiso 1 1 calc GR . . . .
H60C H 0.384844 0.296262 0.204166 0.054 Uiso 1 1 calc GR . . . .
C62 C 0.4013(18) 0.3279(8) 0.3246(6) 0.041(3) Uani 1 1 d . . . . .
H62 H 0.345843 0.369829 0.328105 0.049 Uiso 1 1 calc R . . . .
C15 C 0.4277(16) 0.2482(7) 0.0392(5) 0.033(3) Uani 1 1 d . . . . .
H15 H 0.362408 0.212777 0.025502 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6230(19) 0.3534(7) 0.0808(6) 0.042(4) Uani 1 1 d . . . . .
H12 H 0.687674 0.388631 0.095026 0.050 Uiso 1 1 calc R . . . .
C6 C 0.9651(16) 0.3658(7) 0.2036(6) 0.033(3) Uani 1 1 d . . . . .
H6 H 0.915514 0.337078 0.228253 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5718(15) 0.2330(7) 0.0686(5) 0.028(3) Uani 1 1 d . . . . .
H16 H 0.601997 0.187563 0.075089 0.034 Uiso 1 1 calc R . . . .
C13 C 0.478(2) 0.3677(7) 0.0518(6) 0.043(4) Uani 1 1 d . . . . .
H13 H 0.444839 0.413091 0.046691 0.051 Uiso 1 1 calc R . . . .
C9 C 1.1129(18) 0.4495(7) 0.1297(7) 0.041(4) Uani 1 1 d . . . . .
H9 H 1.163197 0.477123 0.104567 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3835(17) 0.3155(7) 0.0308(5) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.289101 0.325805 0.010679 0.044 Uiso 1 1 calc R . . . .
C7 C 1.0401(18) 0.4282(7) 0.2192(7) 0.043(4) Uani 1 1 d . . . . .
H7 H 1.040236 0.441095 0.254038 0.051 Uiso 1 1 calc R . . . .
C63 C 0.4395(17) 0.2821(6) 0.3643(6) 0.032(3) Uani 1 1 d . . . . .
C10 C 1.0383(18) 0.3887(7) 0.1157(6) 0.035(3) Uani 1 1 d . . . . .
H10 H 1.037183 0.375205 0.080908 0.042 Uiso 1 1 calc R . . . .
C61 C 0.4608(16) 0.2997(7) 0.2788(5) 0.028(3) Uani 1 1 d . . . . .
C64 C 0.409(2) 0.2876(7) 0.4217(5) 0.041(4) Uani 1 1 d . . . . .
H64A H 0.324169 0.255039 0.431876 0.062 Uiso 1 1 calc GR . . . .
H64B H 0.371802 0.333286 0.430008 0.062 Uiso 1 1 calc GR . . . .
H64C H 0.511989 0.277949 0.440081 0.062 Uiso 1 1 calc GR . . . .
C8 C 1.1135(18) 0.4702(7) 0.1820(7) 0.044(4) Uani 1 1 d . . . . .
H8 H 1.162716 0.511748 0.191635 0.053 Uiso 1 1 calc R . . . .
S S 0.6795(6) 0.01823(18) 0.04863(17) 0.0484(9) Uani 1 1 d . . . . .
O3 O 0.7247(15) 0.0800(5) 0.0747(5) 0.057(3) Uani 1 1 d . . . . .
C99 C 0.445(3) 0.0225(11) 0.0475(9) 0.068(6) Uani 1 1 d . . . . .
O5 O 0.704(2) -0.0427(6) 0.0799(6) 0.091(5) Uani 1 1 d . . . . .
O4 O 0.724(2) 0.0125(9) -0.0054(6) 0.102(6) Uani 1 1 d . . . . .
Cl Cl 0.9263(8) 0.3398(3) 0.4579(2) 0.0861(16) Uani 1 1 d . . . . .
Cl2 Cl 0.8747(9) 0.3441(3) 0.3462(2) 0.095(2) Uani 1 1 d . . . . .
C98 C 0.939(4) 0.3859(13) 0.3993(9) 0.105(9) Uani 1 1 d . . . . .
H98A H 0.872632 0.427514 0.402844 0.125 Uiso 1 1 calc R . . . .
H98B H 1.055728 0.399748 0.394185 0.125 Uiso 1 1 calc R . . . .
F1 F 0.3859(14) -0.0344(6) 0.0236(5) 0.074(3) Uani 1 1 d . . . . .
F2 F 0.3822(17) 0.0258(8) 0.0930(6) 0.112(6) Uani 1 1 d . . . . .
F3 F 0.404(2) 0.0765(8) 0.0193(7) 0.130(7) Uani 1 1 d . . . . .
W1 W 0.67081(6) 0.16506(3) 0.24062(2) 0.01909(12) Uani 1 1 d . . . . .
As As 0.85479(15) 0.26309(6) 0.13264(5) 0.0216(3) Uani 1 1 d . . . . .
C50 C 0.416(2) 0.0006(7) 0.2250(5) 0.039(3) Uani 1 1 d . . . . .
H50A H 0.322335 0.021806 0.207367 0.059 Uiso 1 1 calc GR . . . .
H50B H 0.397000 -0.048056 0.227372 0.059 Uiso 1 1 calc GR . . . .
H50C H 0.517685 0.009200 0.205874 0.059 Uiso 1 1 calc GR . . . .
N3 N 0.8455(12) 0.1637(5) 0.3064(3) 0.0219(17) Uani 1 1 d . . . . .
N5 N 0.5336(12) 0.2389(5) 0.2900(4) 0.020(2) Uani 1 1 d . . . . .
B B 0.5949(16) 0.1627(8) 0.3672(5) 0.021(2) Uani 1 1 d . . . . .
H H 0.571700 0.162939 0.404668 0.025 Uiso 1 1 calc R . . . .
N6 N 0.5225(12) 0.2281(5) 0.3421(4) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.5127(12) 0.0991(5) 0.3419(4) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.7862(12) 0.1601(5) 0.3579(4) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.5266(12) 0.0869(5) 0.2887(4) 0.020(2) Uani 1 1 d . . . . .
C51 C 0.4317(18) 0.0306(6) 0.2792(5) 0.030(3) Uani 1 1 d . . . . .
C53 C 0.4159(17) 0.0498(6) 0.3639(5) 0.027(3) Uani 1 1 d . . . . .
C55 C 1.1247(14) 0.1689(8) 0.2626(5) 0.038(3) Uani 1 1 d . . . . .
H55A H 1.129797 0.124357 0.246507 0.057 Uiso 1 1 calc GR . . . .
H55B H 1.236152 0.182827 0.272804 0.057 Uiso 1 1 calc GR . . . .
H55C H 1.079550 0.201615 0.238310 0.057 Uiso 1 1 calc GR . . . .
C57 C 1.0649(15) 0.1609(9) 0.3604(6) 0.038(3) Uani 1 1 d . . . . .
H57 H 1.175600 0.159620 0.372306 0.046 Uiso 1 1 calc R . . . .
C56 C 1.0126(14) 0.1656(8) 0.3100(5) 0.028(2) Uani 1 1 d . . . . .
C52 C 0.3661(18) 0.0062(7) 0.3258(5) 0.033(3) Uani 1 1 d . . . . .
H52 H 0.299917 -0.032916 0.330069 0.039 Uiso 1 1 calc R . . . .
C59 C 0.8977(17) 0.1532(8) 0.4482(5) 0.039(3) Uani 1 1 d . . . . .
H59A H 0.845410 0.194292 0.461209 0.059 Uiso 1 1 calc GR . . . .
H59B H 1.006620 0.147684 0.464022 0.059 Uiso 1 1 calc GR . . . .
H59C H 0.828365 0.114190 0.456357 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.9177(16) 0.1586(7) 0.3905(5) 0.032(3) Uani 1 1 d . . . . .
C54 C 0.3797(18) 0.0477(7) 0.4216(5) 0.032(3) Uani 1 1 d . . . . .
H54A H 0.479373 0.033568 0.439926 0.047 Uiso 1 1 calc GR . . . .
H54B H 0.290215 0.015650 0.428261 0.047 Uiso 1 1 calc GR . . . .
H54C H 0.346582 0.092691 0.433186 0.047 Uiso 1 1 calc GR . . . .


_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
O1 C2 1.119(15) . ?
C11 C12 1.375(18) . ?
C11 C16 1.362(18) . ?
C11 As 1.933(14) . ?
O2 C3 1.120(16) . ?
C2 W1 2.042(14) . ?
C3 W1 2.039(14) . ?
C5 C6 1.349(19) . ?
C5 C10 1.371(17) . ?
C5 As 1.936(12) . ?
C4 As 1.932(13) . ?
C1 W1 1.820(13) . ?
C1 As 1.868(13) . ?
C60 C61 1.473(18) . ?
C62 C63 1.387(19) . ?
C62 C61 1.381(19) . ?
C15 C16 1.400(17) . ?
C15 C14 1.373(19) . ?
C12 C13 1.399(19) . ?
C6 C7 1.409(19) . ?
C13 C14 1.37(2) . ?
C9 C10 1.370(19) . ?
C9 C8 1.40(2) . ?
C7 C8 1.38(2) . ?
C63 C64 1.498(19) . ?
C63 N6 1.363(16) . ?
C61 N5 1.345(16) . ?
S O3 1.421(11) . ?
S C99 1.86(2) . ?
S O5 1.443(12) . ?
S O4 1.435(14) . ?
C99 F1 1.35(2) . ?
C99 F2 1.27(3) . ?
C99 F3 1.31(2) . ?
Cl C98 1.75(2) . ?
Cl2 C98 1.67(2) . ?
W1 N3 2.184(8) . ?
W1 N5 2.203(9) . ?
W1 N1 2.267(9) . ?
C50 C51 1.514(18) . ?
N3 N4 1.406(12) . ?
N3 C56 1.328(14) . ?
N5 N6 1.356(13) . ?
B N6 1.536(17) . ?
B N2 1.541(17) . ?
B N4 1.535(15) . ?
N2 N1 1.392(13) . ?
N2 C53 1.350(15) . ?
N4 C58 1.336(14) . ?
N1 C51 1.350(17) . ?
C51 C52 1.388(18) . ?
C53 C52 1.352(18) . ?
C53 C54 1.509(17) . ?
C55 C56 1.509(15) . ?
C57 C56 1.360(17) . ?
C57 C58 1.400(18) . ?
C59 C58 1.494(17) . ?

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
C12 C11 As 119.3(10) . . ?
C16 C11 C12 122.2(13) . . ?
C16 C11 As 118.1(9) . . ?
O1 C2 W1 177.7(13) . . ?
O2 C3 W1 177.2(11) . . ?
C6 C5 C10 121.6(12) . . ?
C6 C5 As 118.6(9) . . ?
C10 C5 As 119.8(10) . . ?
W1 C1 As 167.9(8) . . ?
C61 C62 C63 107.2(12) . . ?
C14 C15 C16 119.6(13) . . ?
C11 C12 C13 117.9(13) . . ?
C5 C6 C7 119.7(14) . . ?
C11 C16 C15 119.2(13) . . ?
C14 C13 C12 120.8(13) . . ?
C10 C9 C8 120.1(14) . . ?
C13 C14 C15 120.2(12) . . ?
C8 C7 C6 119.4(15) . . ?
C62 C63 C64 130.1(13) . . ?
N6 C63 C62 107.0(13) . . ?
N6 C63 C64 122.9(12) . . ?
C9 C10 C5 119.9(14) . . ?
C62 C61 C60 128.7(12) . . ?
N5 C61 C60 123.1(12) . . ?
N5 C61 C62 108.2(12) . . ?
C7 C8 C9 119.3(13) . . ?
O3 S C99 102.8(9) . . ?
O3 S O5 113.4(8) . . ?
O3 S O4 117.3(9) . . ?
O5 S C99 100.3(10) . . ?
O4 S C99 103.6(11) . . ?
O4 S O5 116.2(11) . . ?
F1 C99 S 108.6(15) . . ?
F2 C99 S 112.4(15) . . ?
F2 C99 F1 108.7(18) . . ?
F2 C99 F3 112(2) . . ?
F3 C99 S 106.9(15) . . ?
F3 C99 F1 108.5(18) . . ?
Cl2 C98 Cl 115.7(15) . . ?
C2 W1 N3 170.5(4) . . ?
C2 W1 N5 94.4(4) . . ?
C2 W1 N1 86.9(4) . . ?
C3 W1 C2 88.9(5) . . ?
C3 W1 N3 92.6(5) . . ?
C3 W1 N5 171.0(4) . . ?
C3 W1 N1 89.0(4) . . ?
C1 W1 C2 84.9(5) . . ?
C1 W1 C3 85.2(5) . . ?
C1 W1 N3 104.6(4) . . ?
C1 W1 N5 103.5(5) . . ?
C1 W1 N1 170.0(5) . . ?
N3 W1 N5 82.8(4) . . ?
N3 W1 N1 83.7(4) . . ?
N5 W1 N1 82.8(3) . . ?
C11 As C5 108.4(5) . . ?
C4 As C11 110.3(5) . . ?
C4 As C5 111.1(5) . . ?
C1 As C11 109.0(5) . . ?
C1 As C5 108.9(5) . . ?
C1 As C4 109.2(6) . . ?
N4 N3 W1 121.1(7) . . ?
C56 N3 W1 133.3(8) . . ?
C56 N3 N4 105.6(9) . . ?
C61 N5 W1 131.3(9) . . ?
C61 N5 N6 108.7(10) . . ?
N6 N5 W1 119.9(7) . . ?
N6 B N2 109.3(9) . . ?
N4 B N6 109.3(11) . . ?
N4 B N2 109.0(11) . . ?
C63 N6 B 130.0(11) . . ?
N5 N6 C63 108.9(10) . . ?
N5 N6 B 121.1(9) . . ?
N1 N2 B 121.1(9) . . ?
C53 N2 B 129.4(11) . . ?
C53 N2 N1 109.5(10) . . ?
N3 N4 B 118.3(9) . . ?
C58 N4 N3 109.2(10) . . ?
C58 N4 B 132.4(11) . . ?
N2 N1 W1 117.5(7) . . ?
C51 N1 W1 136.5(9) . . ?
C51 N1 N2 105.7(9) . . ?
N1 C51 C50 121.6(12) . . ?
N1 C51 C52 109.2(12) . . ?
C52 C51 C50 129.1(12) . . ?
N2 C53 C52 108.0(12) . . ?
N2 C53 C54 122.4(12) . . ?
C52 C53 C54 129.6(12) . . ?
C56 C57 C58 105.9(11) . . ?
N3 C56 C55 122.1(10) . . ?
N3 C56 C57 111.7(11) . . ?
C57 C56 C55 126.2(11) . . ?
C53 C52 C51 107.5(12) . . ?
N4 C58 C57 107.6(11) . . ?
N4 C58 C59 122.7(12) . . ?
C57 C58 C59 129.7(11) . . ?


_ins_header                      
;
TITL 37C_scale in P2(1)2(1)2(1) 
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184   7.923874  19.435995  25.676925  90.0000  90.0000  90.0000
ZERR    4.00   0.000217   0.000592   0.001098   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H B N O F S As W
UNIT 128.00 140.00 4.00 24.00 20.00 12.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.917

#===END
####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 2069508'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 As Au2 B Cl2 N6 O2 W, 1.5(C H Cl3)'
_chemical_formula_sum            'C31.50 H33.50 As Au2 B Cl6.50 N6 O2 W'
_chemical_formula_weight         1422.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H32 As Au2 B Cl2 N6 O2 W'
_chemical_oxdiff_usercomment     d/p
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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                   23.5578(9)
_cell_length_b                   16.1269(6)
_cell_length_c                   23.1612(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.357(4)
_cell_angle_gamma                90
_cell_volume                     8443.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11691
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4530
_cell_measurement_theta_min      3.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    2.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 20 2 0.0747
-14 -20 -2 0.0747
-4 -3 32 0.1303
4 3 -32 0.1303
-23 16 7 0.1369
20 -18 -8 0.1267
-19 -15 -9 0.0995
15 17 10 0.0778
31 1 2 0.1162

_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.149
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
13.9665 20.1353 2.4930 -0.0583 -0.2436 0.9681
-13.9665 -20.1353 -2.4930 0.0583 0.2436 -0.9681
-3.7948 -3.1930 31.8391 0.2244 0.9349 0.2751
3.7948 3.1930 -31.8391 -0.2244 -0.9349 -0.2751
-23.4445 16.1054 6.8536 0.8940 -0.3164 0.3172
20.4907 -17.8252 -7.9285 -0.8472 0.2998 -0.4387
-19.0239 -15.4505 -9.1844 0.2251 -0.0799 -0.9710
15.2988 17.3962 9.9563 -0.0938 0.0335 0.9950
31.1608 0.5054 2.2199 -0.8039 0.2847 0.5222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20825
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  12.00   1.00   32.00    --  -11.30 -37.00-120.00   98
  2  ω    -89.00 -62.00   1.00   32.00    --  -11.30-178.00  90.00   27
  3  ω     42.00  71.00   1.00   32.00    --   11.61 178.00-180.00   29
  4  ω    -61.00 -22.00   1.00   32.00    --   11.61 -57.00-150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264202000
_diffrn_orient_matrix_UB_12      0.0147623000
_diffrn_orient_matrix_UB_13      0.0053788000
_diffrn_orient_matrix_UB_21      0.0074665000
_diffrn_orient_matrix_UB_22      -0.0207654000
_diffrn_orient_matrix_UB_23      0.0281700000
_diffrn_orient_matrix_UB_31      0.0151784000
_diffrn_orient_matrix_UB_32      0.0358141000
_diffrn_orient_matrix_UB_33      0.0140397000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7479
_reflns_number_total             8605
_reflns_odcompleteness_completeness 99.55
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+72.3197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C15 \\sim C15A \\sim C14A \\sim C14 \\sim C13 \\sim C12 \\sim C11:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
3. Others
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: Cl6(0.5) Cl7(0.5) Cl9(0.5) C32(0.5) H32(0.5)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C28(H28), C11(H11), C9(H9), C8(H8), C23(H23), C5(H5), C12(H12),
 C7(H7), C15(H15), C6(H6), C13(H13), C13(H13A), C14(H14), C14A(H14A), C15A(H15A)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.68069(2) 0.47549(2) 0.52378(2) 0.01445(7) Uani 1 1 d . . . . .
Au1 Au 0.65187(2) 0.49674(2) 0.39899(2) 0.02224(7) Uani 1 1 d . . . . .
Au2 Au 0.57004(2) 0.24940(2) 0.51682(2) 0.02191(7) Uani 1 1 d . . . . .
As1 As 0.57709(3) 0.32716(4) 0.43362(3) 0.01782(14) Uani 1 1 d . . . . .
Cl1 Cl 0.66488(9) 0.56515(13) 0.31795(7) 0.0401(5) Uani 1 1 d . . . . .
Cl2 Cl 0.56588(8) 0.17242(13) 0.59792(8) 0.0406(5) Uani 1 1 d . . . . .
Cl4 Cl 0.98108(9) 0.59337(16) 0.44400(11) 0.0589(6) Uani 1 1 d . . . . .
Cl5 Cl 0.86732(10) 0.5823(2) 0.35832(11) 0.0804(10) Uani 1 1 d . . . . .
Cl3 Cl 0.97208(17) 0.5601(3) 0.32063(15) 0.1314(17) Uani 1 1 d . . . . .
O1 O 0.7234(2) 0.2912(3) 0.5517(2) 0.0331(11) Uani 1 1 d . . . . .
N4 N 0.7180(2) 0.6575(3) 0.5559(2) 0.0190(11) Uani 1 1 d . . . . .
O2 O 0.56403(19) 0.4543(3) 0.5631(2) 0.0308(11) Uani 1 1 d . . . . .
N3 N 0.6711(2) 0.6108(3) 0.5241(2) 0.0157(10) Uani 1 1 d . . . . .
N1 N 0.7207(2) 0.4898(3) 0.6216(2) 0.0204(11) Uani 1 1 d . . . . .
C3 C 0.6068(3) 0.4609(4) 0.5496(3) 0.0180(13) Uani 1 1 d . . . . .
N5 N 0.7696(2) 0.5068(3) 0.5163(2) 0.0220(12) Uani 1 1 d . . . . .
N2 N 0.7567(2) 0.5580(3) 0.6410(2) 0.0216(12) Uani 1 1 d . . . . .
N6 N 0.8027(2) 0.5634(3) 0.5561(2) 0.0242(12) Uani 1 1 d . . . . .
C17 C 0.7174(3) 0.4490(4) 0.6719(3) 0.0211(14) Uani 1 1 d . . . . .
C27 C 0.6262(3) 0.6625(4) 0.5000(3) 0.0193(13) Uani 1 1 d . . . . .
C10 C 0.6081(3) 0.2617(4) 0.3803(3) 0.0255(15) Uani 1 1 d . U . . .
C18 C 0.7510(3) 0.4909(5) 0.7220(3) 0.0300(16) Uani 1 1 d . . . . .
H18 H 0.756564 0.475776 0.761909 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6825(3) 0.3721(5) 0.6718(3) 0.0352(18) Uani 1 1 d . . . . .
H16A H 0.685042 0.356683 0.712511 0.053 Uiso 1 1 calc R U . . .
H16B H 0.698075 0.328226 0.652786 0.053 Uiso 1 1 calc R U . . .
H16C H 0.641889 0.381839 0.650142 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5032(3) 0.3710(4) 0.3847(3) 0.0201(13) Uani 1 1 d . . . . .
C29 C 0.7017(3) 0.7375(4) 0.5528(3) 0.0226(14) Uani 1 1 d . . . . .
C19 C 0.7746(3) 0.5590(5) 0.7018(3) 0.0284(16) Uani 1 1 d . . . . .
C28 C 0.6438(3) 0.7423(4) 0.5174(3) 0.0234(14) Uani 1 1 d . . . . .
H28 H 0.621190 0.790126 0.507201 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5671(3) 0.6338(5) 0.4614(3) 0.0272(15) Uani 1 1 d . . . . .
H26A H 0.571213 0.613277 0.423838 0.041 Uiso 1 1 calc R U . . .
H26B H 0.539831 0.679373 0.453902 0.041 Uiso 1 1 calc R U . . .
H26C H 0.552551 0.590328 0.481692 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6244(3) 0.1818(5) 0.3951(3) 0.0350(17) Uani 1 1 d . U . . .
H11 H 0.622538 0.160507 0.431822 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4515(3) 0.3350(4) 0.3896(3) 0.0281(15) Uani 1 1 d . . . . .
H9 H 0.453060 0.293248 0.417699 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8069(3) 0.4710(4) 0.4886(3) 0.0292(16) Uani 1 1 d . . . . .
C8 C 0.3977(3) 0.3611(5) 0.3530(3) 0.0323(17) Uani 1 1 d . . . . .
H8 H 0.362980 0.337215 0.356690 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8624(3) 0.5032(5) 0.5110(4) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.895774 0.489229 0.499176 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5011(3) 0.4342(5) 0.3431(3) 0.0305(16) Uani 1 1 d . . . . .
H5 H 0.535699 0.459163 0.340039 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8597(3) 0.5602(5) 0.5542(3) 0.0308(17) Uani 1 1 d . . . . .
B1 B 0.7744(3) 0.6159(5) 0.5956(3) 0.0234(16) Uani 1 1 d . . . . .
C2 C 0.7071(3) 0.3581(4) 0.5421(3) 0.0232(14) Uani 1 1 d . . . . .
C30 C 0.7425(3) 0.8052(4) 0.5821(3) 0.0352(17) Uani 1 1 d . . . . .
H30A H 0.750367 0.801153 0.624954 0.053 Uiso 1 1 calc R U . . .
H30B H 0.724565 0.857825 0.568675 0.053 Uiso 1 1 calc R U . . .
H30C H 0.778930 0.800329 0.571460 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6438(3) 0.1320(5) 0.3557(3) 0.0388(18) Uani 1 1 d . U . . .
H12 H 0.654781 0.077500 0.366538 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3950(3) 0.4225(5) 0.3106(3) 0.0304(16) Uani 1 1 d . . . . .
H7 H 0.358649 0.438876 0.285309 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7874(4) 0.4075(5) 0.4407(4) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.760712 0.369505 0.451542 0.064 Uiso 1 1 calc R U . . .
H21B H 0.821160 0.377851 0.436190 0.064 Uiso 1 1 calc R U . . .
H21C H 0.767540 0.434209 0.403427 0.064 Uiso 1 1 calc R U . . .
C31 C 0.9401(4) 0.5442(6) 0.3776(4) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.939178 0.484503 0.385208 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6255(11) 0.2974(13) 0.3331(8) 0.045(4) Uani 0.54(2) 1 d . U P A 1
H15 H 0.622417 0.354436 0.326948 0.055 Uiso 0.54(2) 1 calc R U P A 1
C6 C 0.4460(3) 0.4593(5) 0.3060(3) 0.0338(17) Uani 1 1 d . . . . .
H6 H 0.443919 0.501370 0.277993 0.041 Uiso 1 1 calc R U . . .
C1 C 0.6300(3) 0.4192(4) 0.4578(3) 0.0176(13) Uani 1 1 d . . . . .
C20 C 0.8145(4) 0.6238(6) 0.7378(3) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.853157 0.618549 0.732008 0.073 Uiso 1 1 calc R U . . .
H20B H 0.817250 0.616691 0.779616 0.073 Uiso 1 1 calc R U . . .
H20C H 0.798808 0.677724 0.724821 0.073 Uiso 1 1 calc R U . . .
C25 C 0.9079(3) 0.6103(6) 0.5960(4) 0.049(2) Uani 1 1 d . . . . .
H25A H 0.894853 0.666540 0.596947 0.074 Uiso 1 1 calc R U . . .
H25B H 0.942555 0.609317 0.581864 0.074 Uiso 1 1 calc R U . . .
H25C H 0.917227 0.587108 0.635691 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6470(4) 0.1599(6) 0.3034(3) 0.053(2) Uani 1 1 d . U . . .
H13 H 0.648649 0.123480 0.272813 0.063 Uiso 0.54(2) 1 calc R U P A 1
H13A H 0.670141 0.134031 0.282205 0.063 Uiso 0.46(2) 1 calc R U P A 2
C14 C 0.6477(12) 0.2473(12) 0.2948(8) 0.052(4) Uani 0.54(2) 1 d . U P A 1
H14 H 0.662354 0.270199 0.264984 0.062 Uiso 0.54(2) 1 calc R U P A 1
Cl6 Cl 0.5599(3) 0.7020(5) 0.2989(3) 0.084(2) Uani 0.5 1 d . . P B -1
Cl7 Cl 0.4356(3) 0.7054(5) 0.2372(4) 0.0838(19) Uani 0.5 1 d . . P B -1
C14A C 0.6131(14) 0.2315(15) 0.2812(10) 0.053(5) Uani 0.46(2) 1 d . U P A 2
H14A H 0.603435 0.243000 0.240234 0.063 Uiso 0.46(2) 1 calc R U P A 2
C15A C 0.5944(13) 0.2841(15) 0.3182(10) 0.044(4) Uani 0.46(2) 1 d . U P A 2
H15A H 0.573583 0.332276 0.303634 0.053 Uiso 0.46(2) 1 calc R U P A 2
H1 H 0.800(3) 0.663(4) 0.619(3) 0.021(17) Uiso 1 1 d . . . . .
Cl9 Cl 0.4989(11) 0.8538(4) 0.2532(9) 0.109(3) Uani 0.5 1 d . . P B -1
C32 C 0.4925(9) 0.7603(13) 0.2854(9) 0.077(7) Uani 0.5 1 d . . P B -1
H32 H 0.483330 0.769376 0.323643 0.092 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 Au1 2.7978(3) . ?
W1 N3 2.194(5) . ?
W1 N1 2.206(5) . ?
W1 C3 2.007(6) . ?
W1 N5 2.208(5) . ?
W1 C2 2.000(7) . ?
W1 C1 1.886(6) . ?
Au1 Cl1 2.2712(16) . ?
Au1 C1 2.019(6) . ?
Au2 As1 2.3438(6) . ?
Au2 Cl2 2.2767(17) . ?
As1 C10 1.919(7) . ?
As1 C4 1.925(6) . ?
As1 C1 1.918(6) . ?
Cl4 C31 1.757(9) . ?
Cl5 C31 1.756(9) . ?
Cl3 C31 1.714(11) . ?
O1 C2 1.147(8) . ?
N4 N3 1.369(7) . ?
N4 C29 1.342(8) . ?
N4 B1 1.540(9) . ?
O2 C3 1.141(7) . ?
N3 C27 1.340(7) . ?
N1 N2 1.385(7) . ?
N1 C17 1.360(8) . ?
N5 N6 1.373(8) . ?
N5 C22 1.355(8) . ?
N2 C19 1.352(8) . ?
N2 B1 1.548(9) . ?
N6 C24 1.358(8) . ?
N6 B1 1.529(10) . ?
C17 C18 1.382(9) . ?
C17 C16 1.487(9) . ?
C27 C28 1.377(9) . ?
C27 C26 1.499(8) . ?
C10 C11 1.361(9) . ?
C10 C15 1.40(2) . ?
C10 C15A 1.43(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C4 C9 1.381(9) . ?
C4 C5 1.394(9) . ?
C29 C28 1.382(9) . ?
C29 C30 1.486(9) . ?
C19 C20 1.493(10) . ?
C28 H28 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.386(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.378(9) . ?
C22 C23 1.367(10) . ?
C22 C21 1.484(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(9) . ?
C24 C25 1.503(10) . ?
B1 H1 1.02(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.314(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31 0.9800 . ?
C15 H15 0.9300 . ?
C15 C14 1.41(2) . ?
C6 H6 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 H13 0.9300 . ?
C13 H13A 0.9300 . ?
C13 C14 1.42(2) . ?
C13 C14A 1.41(2) . ?
C14 H14 0.9300 . ?
Cl6 C32 1.79(2) . ?
Cl7 C32 1.73(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.36(3) . ?
C15A H15A 0.9300 . ?
Cl9 C32 1.71(3) . ?
C32 H32 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 W1 Au1 83.44(12) . . ?
N3 W1 N1 84.71(18) . . ?
N3 W1 N5 82.71(18) . . ?
N1 W1 Au1 163.12(14) . . ?
N1 W1 N5 85.2(2) . . ?
C3 W1 Au1 110.09(16) . . ?
C3 W1 N3 91.0(2) . . ?
C3 W1 N1 82.1(2) . . ?
C3 W1 N5 166.3(2) . . ?
N5 W1 Au1 81.41(14) . . ?
C2 W1 Au1 107.78(18) . . ?
C2 W1 N3 165.2(2) . . ?
C2 W1 N1 82.2(2) . . ?
C2 W1 C3 94.0(3) . . ?
C2 W1 N5 89.3(2) . . ?
C1 W1 Au1 46.18(18) . . ?
C1 W1 N3 116.0(2) . . ?
C1 W1 N1 150.7(2) . . ?
C1 W1 C3 77.3(2) . . ?
C1 W1 N5 116.4(2) . . ?
C1 W1 C2 78.7(3) . . ?
Cl1 Au1 W1 149.70(5) . . ?
C1 Au1 W1 42.36(17) . . ?
C1 Au1 Cl1 167.82(18) . . ?
Cl2 Au2 As1 178.34(5) . . ?
C10 As1 Au2 111.3(2) . . ?
C10 As1 C4 105.6(3) . . ?
C4 As1 Au2 114.74(19) . . ?
C1 As1 Au2 111.40(17) . . ?
C1 As1 C10 106.2(3) . . ?
C1 As1 C4 107.1(3) . . ?
N3 N4 B1 120.8(5) . . ?
C29 N4 N3 108.9(5) . . ?
C29 N4 B1 129.5(5) . . ?
N4 N3 W1 118.8(4) . . ?
C27 N3 W1 133.4(4) . . ?
C27 N3 N4 107.8(5) . . ?
N2 N1 W1 117.5(4) . . ?
C17 N1 W1 136.0(4) . . ?
C17 N1 N2 106.5(5) . . ?
O2 C3 W1 178.0(6) . . ?
N6 N5 W1 118.1(4) . . ?
C22 N5 W1 134.1(5) . . ?
C22 N5 N6 106.3(5) . . ?
N1 N2 B1 121.1(5) . . ?
C19 N2 N1 109.2(5) . . ?
C19 N2 B1 129.4(6) . . ?
N5 N6 B1 120.6(5) . . ?
C24 N6 N5 109.4(6) . . ?
C24 N6 B1 129.9(6) . . ?
N1 C17 C18 109.0(6) . . ?
N1 C17 C16 124.5(6) . . ?
C18 C17 C16 126.5(6) . . ?
N3 C27 C28 108.7(5) . . ?
N3 C27 C26 123.3(6) . . ?
C28 C27 C26 128.0(6) . . ?
C11 C10 As1 119.3(5) . . ?
C11 C10 C15 117.7(10) . . ?
C11 C10 C15A 117.4(10) . . ?
C15 C10 As1 121.8(9) . . ?
C15A C10 As1 119.3(10) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 C17 107.3(6) . . ?
C19 C18 H18 126.3 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C4 As1 118.0(5) . . ?
C9 C4 C5 120.3(6) . . ?
C5 C4 As1 121.7(5) . . ?
N4 C29 C28 107.8(5) . . ?
N4 C29 C30 122.9(6) . . ?
C28 C29 C30 129.3(6) . . ?
N2 C19 C18 108.0(6) . . ?
N2 C19 C20 123.5(7) . . ?
C18 C19 C20 128.5(6) . . ?
C27 C28 C29 106.7(6) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
N5 C22 C23 109.7(7) . . ?
N5 C22 C21 122.8(6) . . ?
C23 C22 C21 127.5(7) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C22 C23 H23 126.4 . . ?
C22 C23 C24 107.2(6) . . ?
C24 C23 H23 126.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
N6 C24 C23 107.4(6) . . ?
N6 C24 C25 122.3(7) . . ?
C23 C24 C25 130.2(7) . . ?
N4 B1 N2 108.4(5) . . ?
N4 B1 H1 106(4) . . ?
N2 B1 H1 109(3) . . ?
N6 B1 N4 109.4(5) . . ?
N6 B1 N2 108.5(6) . . ?
N6 B1 H1 116(3) . . ?
O1 C2 W1 178.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(7) . . ?
C13 C12 H12 119.2 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl4 C31 H31 108.7 . . ?
Cl5 C31 Cl4 108.8(5) . . ?
Cl5 C31 H31 108.7 . . ?
Cl3 C31 Cl4 110.7(5) . . ?
Cl3 C31 Cl5 111.2(5) . . ?
Cl3 C31 H31 108.7 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0(16) . . ?
C14 C15 H15 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(7) . . ?
C7 C6 H6 119.7 . . ?
W1 C1 Au1 91.5(3) . . ?
W1 C1 As1 145.1(3) . . ?
As1 C1 Au1 123.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 H13A 121.9 . . ?
C12 C13 C14 118.4(10) . . ?
C12 C13 C14A 116.3(12) . . ?
C14 C13 H13 120.8 . . ?
C14A C13 H13A 121.9 . . ?
C15 C14 C13 117.3(16) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C13 C14A H14A 119.1 . . ?
C15A C14A C13 121.8(17) . . ?
C15A C14A H14A 119.1 . . ?
C10 C15A H15A 121.5 . . ?
C14A C15A C10 117.0(17) . . ?
C14A C15A H15A 121.5 . . ?
Cl6 C32 H32 109.3 . . ?
Cl7 C32 Cl6 109.3(11) . . ?
Cl7 C32 H32 109.3 . . ?
Cl9 C32 Cl6 110.9(16) . . ?
Cl9 C32 Cl7 108.5(13) . . ?
Cl9 C32 H32 109.3 . . ?

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
W1 N3 C27 C28 176.5(4) . . . . ?
W1 N3 C27 C26 -2.8(9) . . . . ?
W1 N1 N2 C19 176.9(4) . . . . ?
W1 N1 N2 B1 -7.5(7) . . . . ?
W1 N1 C17 C18 -176.6(5) . . . . ?
W1 N1 C17 C16 3.0(10) . . . . ?
W1 N5 N6 C24 165.8(4) . . . . ?
W1 N5 N6 B1 -12.2(7) . . . . ?
W1 N5 C22 C23 -164.1(5) . . . . ?
W1 N5 C22 C21 16.8(10) . . . . ?
Au1 W1 C1 As1 176.9(7) . . . . ?
As1 C10 C11 C12 176.3(6) . . . . ?
As1 C10 C15 C14 -179.6(13) . . . . ?
As1 C10 C15A C14A -174.4(17) . . . . ?
As1 C4 C9 C8 -176.2(5) . . . . ?
As1 C4 C5 C6 175.7(5) . . . . ?
N4 N3 C27 C28 -1.2(7) . . . . ?
N4 N3 C27 C26 179.6(5) . . . . ?
N4 C29 C28 C27 0.5(7) . . . . ?
N3 W1 C1 Au1 49.9(3) . . . . ?
N3 W1 C1 As1 -133.2(5) . . . . ?
N3 N4 C29 C28 -1.3(7) . . . . ?
N3 N4 C29 C30 -179.2(6) . . . . ?
N3 N4 B1 N2 -55.8(7) . . . . ?
N3 N4 B1 N6 62.3(7) . . . . ?
N3 C27 C28 C29 0.4(7) . . . . ?
N1 W1 C1 Au1 -178.8(3) . . . . ?
N1 W1 C1 As1 -1.9(9) . . . . ?
N1 N2 C19 C18 0.7(7) . . . . ?
N1 N2 C19 C20 179.4(7) . . . . ?
N1 N2 B1 N4 64.0(7) . . . . ?
N1 N2 B1 N6 -54.7(7) . . . . ?
N1 C17 C18 C19 0.8(8) . . . . ?
C3 W1 C1 Au1 134.7(3) . . . . ?
C3 W1 C1 As1 -48.4(6) . . . . ?
N5 W1 C1 Au1 -45.0(3) . . . . ?
N5 W1 C1 As1 131.9(5) . . . . ?
N5 N6 C24 C23 2.4(7) . . . . ?
N5 N6 C24 C25 -175.4(6) . . . . ?
N5 N6 B1 N4 -51.0(8) . . . . ?
N5 N6 B1 N2 67.1(7) . . . . ?
N5 C22 C23 C24 0.5(8) . . . . ?
N2 N1 C17 C18 -0.3(7) . . . . ?
N2 N1 C17 C16 179.4(6) . . . . ?
N6 N5 C22 C23 0.9(7) . . . . ?
N6 N5 C22 C21 -178.2(6) . . . . ?
C17 N1 N2 C19 -0.3(7) . . . . ?
C17 N1 N2 B1 175.4(5) . . . . ?
C17 C18 C19 N2 -0.9(8) . . . . ?
C17 C18 C19 C20 -179.5(7) . . . . ?
C10 C11 C12 C13 -0.1(13) . . . . ?
C10 C15 C14 C13 5(3) . . . . ?
C16 C17 C18 C19 -178.9(7) . . . . ?
C4 C9 C8 C7 0.7(10) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C29 N4 N3 W1 -176.6(4) . . . . ?
C29 N4 N3 C27 1.5(6) . . . . ?
C29 N4 B1 N2 113.1(7) . . . . ?
C29 N4 B1 N6 -128.8(7) . . . . ?
C19 N2 B1 N4 -121.3(7) . . . . ?
C19 N2 B1 N6 120.0(7) . . . . ?
C26 C27 C28 C29 179.6(6) . . . . ?
C11 C10 C15 C14 13(2) . . . . ?
C11 C10 C15A C14A -17(3) . . . . ?
C11 C12 C13 C14 18.8(18) . . . . ?
C11 C12 C13 C14A -19.4(19) . . . . ?
C9 C4 C5 C6 -1.0(10) . . . . ?
C9 C8 C7 C6 -1.6(10) . . . . ?
C22 N5 N6 C24 -2.0(7) . . . . ?
C22 N5 N6 B1 180.0(6) . . . . ?
C22 C23 C24 N6 -1.8(8) . . . . ?
C22 C23 C24 C25 175.8(7) . . . . ?
C8 C7 C6 C5 1.2(11) . . . . ?
C5 C4 C9 C8 0.6(10) . . . . ?
C24 N6 B1 N4 131.5(6) . . . . ?
C24 N6 B1 N2 -110.4(7) . . . . ?
B1 N4 N3 W1 -5.6(7) . . . . ?
B1 N4 N3 C27 172.5(5) . . . . ?
B1 N4 C29 C28 -171.2(6) . . . . ?
B1 N4 C29 C30 10.8(10) . . . . ?
B1 N2 C19 C18 -174.5(6) . . . . ?
B1 N2 C19 C20 4.2(11) . . . . ?
B1 N6 C24 C23 -179.9(6) . . . . ?
B1 N6 C24 C25 2.3(11) . . . . ?
C2 W1 C1 Au1 -128.5(3) . . . . ?
C2 W1 C1 As1 48.4(6) . . . . ?
C30 C29 C28 C27 178.3(7) . . . . ?
C12 C13 C14 C15 -21(2) . . . . ?
C12 C13 C14A C15A 21(3) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C15 C10 C11 C12 -16.1(15) . . . . ?
C13 C14A C15A C10 -3(3) . . . . ?
C15A C10 C11 C12 18.7(17) . . . . ?


_ins_header                      
;
TITL BF136C_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 0.71073  23.557814  16.126946  23.161187  90.0000 106.3569  90.0000
ZERR    8.00   0.000894   0.000602   0.000861   0.0000   0.0040   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H B N O Cl As W Au
UNIT 240.00 256.00 8.00 48.00 16.00 16.00 8.00 8.00 16.00
TREF
HKLF 4
END
;
_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 1.939
_oxdiff_exptl_absorpt_empirical_full_min 0.594
