#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:40:18 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709141
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
_publ_section_title
;
 Arsinocarbyne reactivity.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1907
_journal_page_last               1917
_journal_paper_doi               10.1039/d1dt03790k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C40 H47 As B Cl2 Ir N6 O2 W, 2.5(C H Cl3)'
_chemical_formula_sum            'C42.5 H49.5 As B Cl9.5 Ir N6 O2 W'
_chemical_formula_weight         1474.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.977(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5783(7)
_cell_length_b                   18.5015(5)
_cell_length_c                   33.6485(9)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.6410
_cell_measurement_theta_min      4.6570
_cell_volume                     12252.7(7)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       needle
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.153
_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_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0524
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8164
_reflns_number_total             11362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03790k2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7709141--7709146.cif.'
_cod_original_formula_sum        'C42.50 H49.50 As B Cl9.50 Ir N6 O2 W'
_cod_database_code               7709141
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H49 As B Cl8 Ir N6 O2 W'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.710
_shelx_estimated_absorpt_t_min   0.328
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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)
;
_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
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'
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 . . . . .
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'
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
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_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_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) . . . . ?
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
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 ?
