# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ir_L6
_database_code_depnum_ccdc_archive 'CCDC 2270408'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;

#2022ncs0420r1_1b

_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
''
pnh@soton.ac.uk
_chemical_formula_moiety         'C38 H30 Ir N6 S2, F6 P'
_chemical_formula_sum            'C38 H30 F6 Ir N6 P S2'
_chemical_formula_weight         972.014
_chemical_oxdiff_formula         'C38 H30 Ir N6 S2 P F6'
_chemical_oxdiff_usercomment     SAF063
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30408 7.98146 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.47220 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09672 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12444 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.7348(5)
_cell_length_b                   12.2893(4)
_cell_length_c                   13.6241(4)
_cell_angle_alpha                84.601(3)
_cell_angle_beta                 75.930(3)
_cell_angle_gamma                70.807(3)
_cell_volume                     1799.67(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2060
_cell_measurement_theta_min      2.2980
_exptl_absorpt_coefficient_mu    3.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             955.495
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41819
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9974
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00   0.00   0.50   80.00    --  -10.36 -58.00 -18.00  110
  2  ω    -22.00  62.00   0.50   80.00    --  -10.36  58.00 121.00  168
  3  ω    -56.00  26.00   0.50   80.00    --   13.80 -58.00 -18.00  164
  4  ω      3.00  61.00   0.50   80.00    --   13.80  58.00 121.00  116
  5  ω    -30.00  24.00   0.50   80.00    --  -10.36  77.00-180.00  108
  6  ω    -87.00 -17.00   0.50   80.00    --  -10.36 -19.00-150.00  140
  7  ω    -18.00  34.00   0.50   80.00    --   13.80 -77.00-150.00  104
  8  ω    -64.00 -17.00   0.50   80.00    --   13.80 -19.00  60.00   94
  9  ω      2.00  62.00   0.50   80.00    --   13.80  57.00-180.00  120
 10  ω      2.00  62.00   0.50   80.00    --   13.80  57.00 -30.00  120
 11  ω      2.00  62.00   0.50   80.00    --   13.80  57.00  30.00  120
 12  ω    -18.00  34.00   0.50   80.00    --   13.80 -77.00 120.00  104
 13  ω      2.00  62.00   0.50   80.00    --   13.80  57.00 -90.00  120
 14  ω    -18.00  34.00   0.50   80.00    --   13.80 -77.00 -60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0570447000
_diffrn_orient_matrix_UB_12      -0.0093104000
_diffrn_orient_matrix_UB_13      0.0235346000
_diffrn_orient_matrix_UB_21      -0.0177364000
_diffrn_orient_matrix_UB_22      0.0504545000
_diffrn_orient_matrix_UB_23      0.0288130000
_diffrn_orient_matrix_UB_31      -0.0273361000
_diffrn_orient_matrix_UB_32      0.0332181000
_diffrn_orient_matrix_UB_33      -0.0386953000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5963
_reflns_number_total             9285
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.1841
_refine_diff_density_min         -0.9983
_refine_diff_density_rms         0.2548
_refine_ls_d_res_high            0.7400
_refine_ls_d_res_low             9.5572
_refine_ls_goodness_of_fit_ref   1.0674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     828
_refine_ls_number_reflns         9285
_refine_ls_number_restraints     2473
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      0.9390
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.8148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          
'Two of the ligands are disordered over 2 positions, requiring the use of various restraints (SADI, SIMU, RIGU)'
_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. Restrained distances
 N21-C24 \\sim N21A-C24A
 with sigma of 0.04
 Ir1-N21 \\sim Ir1-N21A
 with sigma of 0.02
 Ir1-C23 \\sim Ir1-C23A
 with sigma of 0.02
 C21-C24 \\sim C21A-C24A
 with sigma of 0.04
 S21-C21 \\sim S21A-C21A
 with sigma of 0.02
 S21-C24 \\sim S21A-C24A
 with sigma of 0.02
 N22-C25 \\sim N22A-C25A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 N21-C28 \\sim N21A-C28A
 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 N22-C26 \\sim N22A-C26A
 with sigma of 0.02
 N21-C25 \\sim N21A-C25A
 with sigma of 0.02
 N22-C27 \\sim N22A-C27A
 with sigma of 0.02
 N21-C27 \\sim N21A-C27A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 N22-C32 \\sim N22A-C32A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 N21-C26 \\sim N21A-C26A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 N21-C29 \\sim N21A-C29A
 with sigma of 0.04
 C27-C32 \\sim C27A-C32A
 with sigma of 0.02
 N22-C28 \\sim N22A-C28A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C25-C28 \\sim C25A-C28A
 with sigma of 0.04
 Ir1-C22 \\sim Ir1-C22A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
 Ir1-C24 \\sim Ir1-C24A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 Ir1-C25 \\sim Ir1-C25A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 Ir1-C28 \\sim Ir1-C28A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 S21-C22 \\sim S21A-C22A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 S21-C23 \\sim S21A-C23A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 S21-C25 \\sim S21A-C25A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8A
 with sigma of 0.04
 N1-C6 \\sim N1A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 Ir1-C5 \\sim Ir1-C5A
 with sigma of 0.04
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 S1-C5 \\sim S1A-C5A
 with sigma of 0.04
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 Ir1-C8 \\sim Ir1-C8A
 with sigma of 0.04
 S1-C3 \\sim S1A-C3A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 N1-C7 \\sim N1A-C7A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5A
 with sigma of 0.04
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C13 \\sim C10A-C13A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C14 \\sim C11A-C14A
 with sigma of 0.02
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 Ir1-C2 \\sim Ir1-C2A
 with sigma of 0.04
 Ir1-C4 \\sim Ir1-C4A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 Ir1-N1 \\sim Ir1-N1A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 Ir1-C3 \\sim Ir1-C3A
 with sigma of 0.02
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 S1-C4 \\sim S1A-C4A
 with sigma of 0.02
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 N1-C8 \\sim N1A-C8A
 with sigma of 0.02
 N1-C9 \\sim N1A-C9A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Ir1 \\sim C23A \\sim C3 \\sim N1 \\sim C23 \\sim N21A \\sim C3A \\sim N1A \\sim
N41 \\sim N42 \\sim N21 \\sim C22A \\sim C24A \\sim C2 \\sim C4 \\sim C5 \\sim
C8 \\sim C22 \\sim C24 \\sim C25A \\sim C28A \\sim C2A \\sim C4A \\sim C5A
\\sim C8A \\sim C41 \\sim C45 \\sim C46 \\sim C50 \\sim C25 \\sim C28 \\sim
C21A \\sim S21A \\sim C1 \\sim S1 \\sim C6 \\sim C9 \\sim C7 \\sim C21 \\sim
S21 \\sim C26A \\sim C27A \\sim C29A \\sim C1A \\sim S1A \\sim C6A \\sim C7A
\\sim C9A \\sim C42 \\sim C44 \\sim C47 \\sim C49 \\sim C26 \\sim C27 \\sim C29
\\sim N2 \\sim C10 \\sim C12 \\sim N22A \\sim C32A \\sim C30A \\sim N2A \\sim
C12A \\sim C10A \\sim C43 \\sim C48 \\sim N22 \\sim C32 \\sim C30 \\sim C11
\\sim C13 \\sim C31A \\sim C33A \\sim C11A \\sim C13A \\sim C31 \\sim C33 \\sim
C14 \\sim C34A \\sim C14A \\sim C34 \\sim P51 \\sim F51 \\sim F52 \\sim F53
\\sim F54 \\sim F55 \\sim F56: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Ir1, C23A, C3, N1, C23, N21A, C3A, N1A, N41, N42, N21, C22A, C24A, C2, C4, C5,
  C8, C22, C24, C25A, C28A, C2A, C4A, C5A, C8A, C41, C45, C46, C50, C25, C28,
 C21A, S21A, C1, S1, C6, C9, C7, C21, S21, C26A, C27A, C29A, C1A, S1A, C6A, C7A,
  C9A, C42, C44, C47, C49, C26, C27, C29, N2, C10, C12, N22A, C32A, C30A, N2A,
 C12A, C10A, C43, C48, N22, C32, C30, C11, C13, C31A, C33A, C11A, C13A, C31,
 C33, C14, C34A, C14A, C34, F52, P51, F51, F53, F54, F55, F56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S21A)=Sof(N21A)=Sof(N22A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C34A)=
 Sof(H34d)=Sof(H34e)=Sof(H34f)=Sof(C33A)=Sof(H33d)=Sof(H33e)=Sof(H33f)=1-FVAR(1)
 Sof(S21)=Sof(N21)=Sof(N22)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(C24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(H33c)=
 Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(H34c)=FVAR(1)
 Sof(S1A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=
 Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C13A)=Sof(H13d)=Sof(H13e)=Sof(H13f)=1-FVAR(2)
 Sof(S1)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C11)=
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C14)=Sof(H14a)=
 Sof(H14b)=Sof(H14c)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C9(H9), C12(H12), C21(H21), C22(H22), C26(H26),
 C29(H29), C32(H32), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48),
  C49(H49), C50(H50), C21A(H21A), C22A(H22A), C26A(H26A), C29A(H29A),
 C32A(H32A), C1A(H1A), C2A(H2A), C6A(H6A), C9A(H9A), C12A(H12A)
6.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C33(H33a,H33b,H33c), C34(H34a,H34b,
 H34c), C34A(H34d,H34e,H34f), C33A(H33d,H33e,H33f), C14A(H14d,H14e,H14f),
 C13A(H13d,H13e,H13f)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ir1 Ir 0.33877(4) 0.33608(3) 0.27777(3) 0.0549(3) Uani 1.000000 D U .
S1 S 0.1215(14) 0.6815(9) 0.1850(12) 0.059(2) Uani 0.41(2) D U 1
S21 S 0.7256(6) 0.3605(4) 0.1438(7) 0.0704(17) Uani 0.461(13) D U 1
N1 N 0.263(2) 0.3349(14) 0.1631(13) 0.056(3) Uani 0.41(2) D U 1
N2 N 0.1240(18) 0.3692(12) 0.0160(11) 0.060(4) Uani 0.41(2) D U 1
N21 N 0.4486(12) 0.3515(13) 0.3830(10) 0.048(2) Uani 0.461(13) D U 1
N22 N 0.6285(11) 0.3526(10) 0.4930(10) 0.054(3) Uani 0.461(13) D U 1
N41 N 0.4069(3) 0.1590(3) 0.3219(2) 0.0448(8) Uani 1.000000 . U .
N42 N 0.1791(3) 0.3049(3) 0.3759(3) 0.0460(8) Uani 1.000000 . U .
C1 C 0.1666(18) 0.7018(13) 0.2883(16) 0.059(4) Uani 0.41(2) D U 1
H1 H 0.1459(18) 0.7756(13) 0.3163(16) 0.070(5) Uiso 0.41(2) R . 1
C2 C 0.2348(13) 0.6039(10) 0.3281(14) 0.046(3) Uani 0.41(2) D U 1
H2 H 0.2623(13) 0.6018(10) 0.3885(14) 0.055(4) Uiso 0.41(2) R . 1
C3 C 0.261(2) 0.5051(13) 0.2706(17) 0.053(3) Uani 0.41(2) D U 1
C4 C 0.201(2) 0.5347(14) 0.1915(17) 0.057(4) Uani 0.41(2) D U 1
C5 C 0.196(2) 0.4424(15) 0.1368(14) 0.055(4) Uani 0.41(2) D U 1
C6 C 0.133(2) 0.4550(14) 0.0616(12) 0.061(4) Uani 0.41(2) D U 1
H6 H 0.093(2) 0.5312(14) 0.0409(12) 0.073(5) Uiso 0.41(2) R . 1
C7 C 0.188(2) 0.2593(15) 0.0420(14) 0.057(4) Uani 0.41(2) D U 1
C8 C 0.266(2) 0.2447(14) 0.1089(13) 0.050(4) Uani 0.41(2) D U 1
C9 C 0.338(2) 0.1309(14) 0.1242(15) 0.050(4) Uani 0.41(2) D U 1
H9 H 0.393(2) 0.1182(14) 0.1676(15) 0.060(5) Uiso 0.41(2) R . 1
C10 C 0.333(2) 0.0388(15) 0.0816(15) 0.053(4) Uani 0.41(2) D U 1
C11 C 0.248(2) 0.0547(17) 0.0182(17) 0.061(4) Uani 0.41(2) D U 1
C12 C 0.182(2) 0.1658(15) -0.0025(13) 0.057(4) Uani 0.41(2) D U 1
H12 H 0.131(2) 0.1789(15) -0.0494(13) 0.069(5) Uiso 0.41(2) R . 1
C13 C 0.416(2) -0.0796(15) 0.1050(16) 0.061(5) Uani 0.41(2) D U 1
H13a H 0.482(5) -0.0717(15) 0.133(6) 0.091(7) Uiso 0.41(2) GR . 1
H13b H 0.367(3) -0.119(3) 0.155(5) 0.091(7) Uiso 0.41(2) GR . 1
H13c H 0.452(7) -0.124(3) 0.043(2) 0.091(7) Uiso 0.41(2) GR . 1
C14 C 0.239(3) -0.047(2) -0.0289(17) 0.070(6) Uani 0.41(2) D U 1
H14a H 0.179(8) -0.020(2) -0.072(7) 0.105(8) Uiso 0.41(2) GR . 1
H14b H 0.320(4) -0.089(6) -0.070(7) 0.105(8) Uiso 0.41(2) GR . 1
H14c H 0.212(11) -0.098(5) 0.0245(17) 0.105(8) Uiso 0.41(2) GR . 1
C21 C 0.6531(16) 0.3649(13) 0.0468(13) 0.073(4) Uani 0.461(13) D U 1
H21 H 0.6915(16) 0.3701(13) -0.0227(13) 0.088(5) Uiso 0.461(13) R . 1
C22 C 0.5365(15) 0.3601(13) 0.0790(11) 0.065(3) Uani 0.461(13) D U 1
H22 H 0.4853(15) 0.3628(13) 0.0339(11) 0.078(4) Uiso 0.461(13) R . 1
C23 C 0.4962(14) 0.3507(12) 0.1865(10) 0.053(2) Uani 0.461(13) D U 1
C24 C 0.5902(12) 0.3523(11) 0.2280(11) 0.052(3) Uani 0.461(13) D U 1
C25 C 0.5641(12) 0.3536(11) 0.3373(10) 0.049(3) Uani 0.461(13) D U 1
C26 C 0.6544(12) 0.3526(11) 0.3950(13) 0.053(3) Uani 0.461(13) D U 1
H26 H 0.7350(12) 0.3519(11) 0.3594(13) 0.063(4) Uiso 0.461(13) R . 1
C27 C 0.5112(11) 0.3534(12) 0.5413(12) 0.044(3) Uani 0.461(13) D U 1
C28 C 0.4164(14) 0.3564(14) 0.4893(11) 0.046(3) Uani 0.461(13) D U 1
C29 C 0.3007(15) 0.3548(15) 0.5447(13) 0.041(3) Uani 0.461(13) D U 1
H29 H 0.2395(15) 0.3559(15) 0.5097(13) 0.050(3) Uiso 0.461(13) R . 1
C30 C 0.2715(16) 0.3516(14) 0.6513(12) 0.042(3) Uani 0.461(13) D U 1
C31 C 0.3628(14) 0.3479(13) 0.7025(11) 0.047(3) Uani 0.461(13) D U 1
C32 C 0.4782(15) 0.3487(11) 0.6496(10) 0.046(3) Uani 0.461(13) D U 1
H32 H 0.5384(15) 0.3461(11) 0.6863(10) 0.055(3) Uiso 0.461(13) R . 1
C33 C 0.1462(18) 0.3496(19) 0.7075(15) 0.057(4) Uani 0.461(13) D U 1
H33a H 0.109(4) 0.413(5) 0.756(5) 0.086(7) Uiso 0.461(13) GR . 1
H33b H 0.093(3) 0.359(8) 0.6596(17) 0.086(7) Uiso 0.461(13) GR . 1
H33c H 0.153(2) 0.276(3) 0.744(5) 0.086(7) Uiso 0.461(13) GR . 1
C34 C 0.3392(15) 0.3329(15) 0.8141(11) 0.053(3) Uani 0.461(13) D U 1
H34a H 0.261(4) 0.391(4) 0.8452(11) 0.080(5) Uiso 0.461(13) GR . 1
H34b H 0.333(7) 0.256(3) 0.8326(11) 0.080(5) Uiso 0.461(13) GR . 1
H34c H 0.407(4) 0.342(7) 0.8384(13) 0.080(5) Uiso 0.461(13) GR . 1
C41 C 0.5258(5) 0.0941(4) 0.3008(3) 0.0540(11) Uani 1.000000 . U .
H41 H 0.5845(5) 0.1255(4) 0.2578(3) 0.0648(14) Uiso 1.000000 R . .
C42 C 0.5676(5) -0.0169(4) 0.3388(3) 0.0526(11) Uani 1.000000 . U .
H42 H 0.6530(5) -0.0606(4) 0.3226(3) 0.0631(14) Uiso 1.000000 R . .
C43 C 0.4826(5) -0.0620(4) 0.4001(3) 0.0555(11) Uani 1.000000 . U .
H43 H 0.5085(5) -0.1382(4) 0.4267(3) 0.0666(14) Uiso 1.000000 R . .
C44 C 0.3587(4) 0.0039(3) 0.4235(3) 0.0485(10) Uani 1.000000 . U .
H44 H 0.2990(4) -0.0262(3) 0.4667(3) 0.0582(12) Uiso 1.000000 R . .
C45 C 0.3232(4) 0.1145(4) 0.3829(3) 0.0430(9) Uani 1.000000 . U .
C46 C 0.1937(4) 0.1931(3) 0.4060(3) 0.0433(9) Uani 1.000000 . U .
C47 C 0.0928(4) 0.1585(4) 0.4539(4) 0.0548(11) Uani 1.000000 . U .
H47 H 0.1041(4) 0.0801(4) 0.4736(4) 0.0658(13) Uiso 1.000000 R . .
C48 C -0.0241(5) 0.2381(5) 0.4730(4) 0.0647(13) Uani 1.000000 . U .
H48 H -0.0940(5) 0.2157(5) 0.5066(4) 0.0777(16) Uiso 1.000000 R . .
C49 C -0.0376(5) 0.3499(4) 0.4427(4) 0.0590(12) Uani 1.000000 . U .
H49 H -0.1175(5) 0.4059(4) 0.4540(4) 0.0708(15) Uiso 1.000000 R . .
C50 C 0.0653(4) 0.3809(4) 0.3957(3) 0.0493(10) Uani 1.000000 . U .
H50 H 0.0549(4) 0.4593(4) 0.3767(3) 0.0591(12) Uiso 1.000000 R . .
P51 P -0.08066(13) 0.03141(11) 0.29512(10) 0.0603(4) Uani 1.000000 . U .
F51 F -0.0362(3) 0.1410(3) 0.2638(2) 0.0767(9) Uani 1.000000 . U .
F52 F -0.0026(3) -0.0282(3) 0.1911(3) 0.0914(10) Uani 1.000000 . U .
F53 F 0.0351(3) -0.0275(3) 0.3455(3) 0.0788(9) Uani 1.000000 . U .
F54 F -0.1605(3) 0.0895(2) 0.4009(2) 0.0708(8) Uani 1.000000 . U .
F55 F -0.1976(3) 0.0889(3) 0.2468(2) 0.0787(9) Uani 1.000000 . U .
F56 F -0.1258(3) -0.0797(2) 0.3284(2) 0.0722(8) Uani 1.000000 . U .
S21A S 0.6969(4) 0.3634(3) 0.1000(5) 0.0602(14) Uani 0.539(13) D U 2
N21A N 0.4483(11) 0.3595(11) 0.3599(9) 0.052(2) Uani 0.539(13) D U 2
N22A N 0.6403(9) 0.3541(9) 0.4522(10) 0.056(3) Uani 0.539(13) D U 2
C21A C 0.6143(10) 0.3590(8) 0.0156(9) 0.057(3) Uani 0.539(13) D U 2
H21A H 0.6452(10) 0.3627(8) -0.0555(9) 0.069(3) Uiso 0.539(13) R . 2
C22A C 0.5010(11) 0.3499(10) 0.0570(8) 0.054(2) Uani 0.539(13) D U 2
H22A H 0.4449(11) 0.3466(10) 0.0184(8) 0.065(3) Uiso 0.539(13) R . 2
C23A C 0.4747(12) 0.3455(12) 0.1641(9) 0.059(2) Uani 0.539(13) D U 2
C24A C 0.5714(12) 0.3587(10) 0.1966(9) 0.054(2) Uani 0.539(13) D U 2
C25A C 0.5611(10) 0.3588(10) 0.3017(10) 0.054(2) Uani 0.539(13) D U 2
C26A C 0.6530(11) 0.3570(10) 0.3546(10) 0.059(3) Uani 0.539(13) D U 2
H26A H 0.7312(11) 0.3579(10) 0.3144(10) 0.070(3) Uiso 0.539(13) R . 2
C27A C 0.5258(12) 0.3546(11) 0.5094(10) 0.050(3) Uani 0.539(13) D U 2
C28A C 0.4323(11) 0.3572(11) 0.4639(10) 0.045(2) Uani 0.539(13) D U 2
C29A C 0.3194(14) 0.3616(14) 0.5265(10) 0.045(3) Uani 0.539(13) D U 2
H29A H 0.2525(14) 0.3691(14) 0.4958(10) 0.054(3) Uiso 0.539(13) R . 2
C30A C 0.2968(13) 0.3556(13) 0.6322(10) 0.043(3) Uani 0.539(13) D U 2
C31A C 0.3964(13) 0.3477(10) 0.6782(10) 0.045(2) Uani 0.539(13) D U 2
C32A C 0.5062(11) 0.3506(10) 0.6159(11) 0.050(3) Uani 0.539(13) D U 2
H32A H 0.5719(11) 0.3498(10) 0.6455(11) 0.060(3) Uiso 0.539(13) R . 2
C34A C 0.3801(15) 0.3386(14) 0.7915(10) 0.064(3) Uani 0.539(13) D U 2
H34d H 0.307(5) 0.401(4) 0.8232(10) 0.096(5) Uiso 0.539(13) GR . 2
H34e H 0.370(8) 0.264(3) 0.8154(12) 0.096(5) Uiso 0.539(13) GR . 2
H34f H 0.453(4) 0.345(7) 0.8097(11) 0.096(5) Uiso 0.539(13) GR . 2
C33A C 0.1755(14) 0.3531(14) 0.6950(11) 0.048(3) Uani 0.539(13) D U 2
H33d H 0.125(3) 0.341(6) 0.6517(13) 0.073(5) Uiso 0.539(13) GR . 2
H33e H 0.1884(15) 0.290(4) 0.745(3) 0.073(5) Uiso 0.539(13) GR . 2
H33f H 0.132(3) 0.427(3) 0.730(4) 0.073(5) Uiso 0.539(13) GR . 2
S1A S 0.1008(11) 0.6728(6) 0.1670(9) 0.0602(15) Uani 0.59(2) D U 2
N1A N 0.2371(13) 0.3276(9) 0.1664(8) 0.052(2) Uani 0.59(2) D U 2
N2A N 0.0790(14) 0.3535(9) 0.0297(8) 0.067(3) Uani 0.59(2) D U 2
C1A C 0.1679(11) 0.7059(9) 0.2540(11) 0.054(3) Uani 0.59(2) D U 2
H1A H 0.1527(11) 0.7819(9) 0.2750(11) 0.065(4) Uiso 0.59(2) R . 2
C2A C 0.2474(11) 0.6077(8) 0.2900(10) 0.052(3) Uani 0.59(2) D U 2
H2A H 0.2941(11) 0.6105(8) 0.3372(10) 0.062(3) Uiso 0.59(2) R . 2
C3A C 0.2525(15) 0.5052(9) 0.2512(11) 0.048(2) Uani 0.59(2) D U 2
C4A C 0.1771(16) 0.5272(9) 0.1836(11) 0.053(3) Uani 0.59(2) D U 2
C5A C 0.1665(17) 0.4323(10) 0.1376(10) 0.056(3) Uani 0.59(2) D U 2
C6A C 0.0910(16) 0.4424(11) 0.0681(9) 0.066(3) Uani 0.59(2) D U 2
H6A H 0.0467(16) 0.5175(11) 0.0480(9) 0.079(4) Uiso 0.59(2) R . 2
C7A C 0.1547(16) 0.2476(10) 0.0540(10) 0.058(3) Uani 0.59(2) D U 2
C8A C 0.2337(14) 0.2332(9) 0.1222(8) 0.047(3) Uani 0.59(2) D U 2
C9A C 0.3076(16) 0.1194(10) 0.1380(11) 0.049(3) Uani 0.59(2) D U 2
H9A H 0.3646(16) 0.1069(10) 0.1801(11) 0.059(4) Uiso 0.59(2) R . 2
C10A C 0.3001(15) 0.0260(10) 0.0948(9) 0.049(3) Uani 0.59(2) D U 2
C11A C 0.2191(17) 0.0408(11) 0.0294(10) 0.054(3) Uani 0.59(2) D U 2
C12A C 0.1451(16) 0.1506(10) 0.0126(9) 0.060(3) Uani 0.59(2) D U 2
H12A H 0.0864(16) 0.1613(10) -0.0277(9) 0.073(4) Uiso 0.59(2) R . 2
C14A C 0.2049(18) -0.0615(12) -0.0134(10) 0.057(3) Uani 0.59(2) D U 2
H14d H 0.285(2) -0.107(3) -0.054(4) 0.086(5) Uiso 0.59(2) GR . 2
H14e H 0.176(6) -0.110(3) 0.0421(10) 0.086(5) Uiso 0.59(2) GR . 2
H14f H 0.145(5) -0.0346(12) -0.056(4) 0.086(5) Uiso 0.59(2) GR . 2
C13A C 0.3759(17) -0.0938(11) 0.1189(12) 0.067(4) Uani 0.59(2) D U 2
H13d H 0.440(4) -0.126(2) 0.0589(19) 0.100(6) Uiso 0.59(2) GR . 2
H13e H 0.415(5) -0.0912(13) 0.174(4) 0.100(6) Uiso 0.59(2) GR . 2
H13f H 0.322(2) -0.1423(19) 0.139(5) 0.100(6) Uiso 0.59(2) GR . 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ir1 0.00000138(13) 0.00000040(5) -0.00000007(5) -0.00000006(4) 0.00000026(3)
-0.00000005(4) -0.00000011(5) -0.00000001(3) 0.00000005(3) 0.00000003(5)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ir1 0.000000199(13) -0.000000030(4) -0.000000084(4) 0.000000049(3)
0.0000000123(17) 0.000000043(3) -0.000000018(3) -0.0000000259(13)
-0.0000000110(12) -0.000000063(3) 0.000000012(4) 0.0000000128(17)
0.0000000226(14) 0.0000000053(17) 0.000000001(4)


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 N1 1.979(16) . ?
Ir1 N21 2.204(14) . ?
Ir1 N41 2.141(3) . ?
Ir1 N42 2.145(4) . ?
Ir1 C3 1.979(15) . ?
Ir1 C23 2.013(14) . ?
Ir1 N21A 1.998(12) . ?
Ir1 C23A 1.960(12) . ?
Ir1 N1A 2.174(11) . ?
Ir1 C3A 2.032(11) . ?
S1 C1 1.684(16) . ?
S1 C4 1.743(16) . ?
S21 C21 1.726(17) . ?
S21 C24 1.747(13) . ?
N1 C5 1.362(18) . ?
N1 C8 1.378(17) . ?
N2 C6 1.319(17) . ?
N2 C7 1.375(16) . ?
N21 C25 1.355(15) . ?
N21 C28 1.408(15) . ?
N22 C26 1.295(15) . ?
N22 C27 1.371(14) . ?
N41 C41 1.335(6) . ?
N41 C45 1.351(5) . ?
N42 C46 1.363(5) . ?
N42 C50 1.335(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.355(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(18) . ?
C3 C4 1.38(2) . ?
C4 C5 1.437(18) . ?
C5 C6 1.374(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(18) . ?
C7 C12 1.377(18) . ?
C8 C9 1.403(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.342(18) . ?
C10 C11 1.428(19) . ?
C10 C13 1.515(18) . ?
C11 C12 1.371(19) . ?
C11 C14 1.50(2) . ?
C12 H12 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.351(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.431(16) . ?
C23 C24 1.363(17) . ?
C24 C25 1.445(15) . ?
C25 C26 1.461(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.446(17) . ?
C27 C32 1.433(15) . ?
C28 C29 1.389(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(17) . ?
C30 C31 1.401(17) . ?
C30 C33 1.490(16) . ?
C31 C32 1.373(15) . ?
C31 C34 1.484(16) . ?
C32 H32 0.9500 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 C46 1.483(6) . ?
C46 C47 1.383(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(7) . ?
C50 H50 0.9500 . ?
P51 F51 1.585(3) . ?
P51 F52 1.584(3) . ?
P51 F53 1.598(3) . ?
P51 F54 1.600(3) . ?
P51 F55 1.590(3) . ?
P51 F56 1.611(3) . ?
S21A C21A 1.689(11) . ?
S21A C24A 1.733(11) . ?
N21A C25A 1.365(14) . ?
N21A C28A 1.383(14) . ?
N22A C26A 1.301(13) . ?
N22A C27A 1.377(14) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.349(14) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.415(14) . ?
C23A C24A 1.374(16) . ?
C24A C25A 1.409(14) . ?
C25A C26A 1.428(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.376(15) . ?
C27A C32A 1.411(14) . ?
C28A C29A 1.377(14) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.399(15) . ?
C30A C31A 1.428(15) . ?
C30A C33A 1.481(14) . ?
C31A C32A 1.369(14) . ?
C31A C34A 1.507(14) . ?
C32A H32A 0.9500 . ?
C34A H34d 0.9800 . ?
C34A H34e 0.9800 . ?
C34A H34f 0.9800 . ?
C33A H33d 0.9800 . ?
C33A H33e 0.9800 . ?
C33A H33f 0.9800 . ?
S1A C1A 1.717(12) . ?
S1A C4A 1.739(11) . ?
N1A C5A 1.363(13) . ?
N1A C8A 1.373(12) . ?
N2A C6A 1.315(13) . ?
N2A C7A 1.376(13) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.392(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.389(13) . ?
C3A C4A 1.378(15) . ?
C4A C5A 1.428(13) . ?
C5A C6A 1.418(14) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.426(14) . ?
C7A C12A 1.414(13) . ?
C8A C9A 1.410(13) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.375(13) . ?
C10A C11A 1.413(14) . ?
C10A C13A 1.502(13) . ?
C11A C12A 1.377(13) . ?
C11A C14A 1.508(13) . ?
C12A H12A 0.9500 . ?
C14A H14d 0.9800 . ?
C14A H14e 0.9800 . ?
C14A H14f 0.9800 . ?
C13A H13d 0.9800 . ?
C13A H13e 0.9800 . ?
C13A H13f 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
N21 Ir1 N1 168.6(7) . . ?
N41 Ir1 N1 105.0(5) . . ?
N41 Ir1 N21 80.3(4) . . ?
N42 Ir1 N1 87.6(6) . . ?
N42 Ir1 N21 103.6(3) . . ?
N42 Ir1 N41 76.53(13) . . ?
C3 Ir1 N1 84.2(7) . . ?
C3 Ir1 N21 92.3(7) . . ?
C3 Ir1 N41 166.9(7) . . ?
C3 Ir1 N42 94.9(8) . . ?
C23 Ir1 N1 93.2(7) . . ?
C23 Ir1 N21 75.9(5) . . ?
C23 Ir1 N41 98.6(4) . . ?
C23 Ir1 N42 175.1(4) . . ?
C23 Ir1 C3 90.0(9) . . ?
N21A Ir1 N1 161.9(7) . . ?
N21A Ir1 N21 6.7(6) . . ?
N21A Ir1 N41 84.3(4) . . ?
N21A Ir1 N42 109.9(3) . . ?
N21A Ir1 C3 89.4(7) . . ?
N21A Ir1 C23 69.8(5) . . ?
C23A Ir1 N1 80.0(7) . . ?
C23A Ir1 N21 89.2(5) . . ?
C23A Ir1 N41 100.5(4) . . ?
C23A Ir1 N42 166.0(4) . . ?
C23A Ir1 C3 90.2(9) . . ?
C23A Ir1 C23 13.3(5) . . ?
C23A Ir1 N21A 83.1(5) . . ?
N1A Ir1 N1 7.6(8) . . ?
N1A Ir1 N21 176.1(5) . . ?
N1A Ir1 N41 102.1(3) . . ?
N1A Ir1 N42 80.0(4) . . ?
N1A Ir1 C3 85.9(6) . . ?
N1A Ir1 C23 100.6(6) . . ?
N1A Ir1 N21A 169.4(5) . . ?
N1A Ir1 C23A 87.4(5) . . ?
C3A Ir1 N1 75.7(6) . . ?
C3A Ir1 N21 100.3(5) . . ?
C3A Ir1 N41 172.0(5) . . ?
C3A Ir1 N42 95.6(5) . . ?
C3A Ir1 C3 8.5(8) . . ?
C3A Ir1 C23 89.3(6) . . ?
C3A Ir1 N21A 97.1(5) . . ?
C3A Ir1 C23A 87.5(6) . . ?
C3A Ir1 N1A 77.6(5) . . ?
C4 S1 C1 89.5(8) . . ?
C24 S21 C21 87.7(7) . . ?
C5 N1 Ir1 112.6(11) . . ?
C8 N1 Ir1 130.8(12) . . ?
C8 N1 C5 116.6(14) . . ?
C7 N2 C6 117.2(13) . . ?
C25 N21 Ir1 114.2(9) . . ?
C28 N21 Ir1 129.2(9) . . ?
C28 N21 C25 116.6(11) . . ?
C27 N22 C26 116.8(12) . . ?
C41 N41 Ir1 124.9(3) . . ?
C45 N41 Ir1 116.2(3) . . ?
C45 N41 C41 118.6(4) . . ?
C46 N42 Ir1 115.5(3) . . ?
C50 N42 Ir1 125.2(3) . . ?
C50 N42 C46 118.4(4) . . ?
H1 C1 S1 122.8(5) . . ?
C2 C1 S1 114.3(12) . . ?
C2 C1 H1 122.8(9) . . ?
H2 C2 C1 123.4(9) . . ?
C3 C2 C1 113.2(13) . . ?
C3 C2 H2 123.4(8) . . ?
C2 C3 Ir1 139.4(12) . . ?
C4 C3 Ir1 110.5(11) . . ?
C4 C3 C2 109.6(13) . . ?
C3 C4 S1 113.3(11) . . ?
C5 C4 S1 128.5(13) . . ?
C5 C4 C3 117.4(14) . . ?
C4 C5 N1 115.0(14) . . ?
C6 C5 N1 119.4(14) . . ?
C6 C5 C4 125.6(14) . . ?
C5 C6 N2 124.9(14) . . ?
H6 C6 N2 117.6(9) . . ?
H6 C6 C5 117.6(9) . . ?
C8 C7 N2 118.9(14) . . ?
C12 C7 N2 120.2(14) . . ?
C12 C7 C8 120.8(14) . . ?
C7 C8 N1 122.0(14) . . ?
C9 C8 N1 121.9(15) . . ?
C9 C8 C7 115.8(14) . . ?
H9 C9 C8 117.9(10) . . ?
C10 C9 C8 124.2(17) . . ?
C10 C9 H9 117.9(11) . . ?
C11 C10 C9 119.2(15) . . ?
C13 C10 C9 118.8(15) . . ?
C13 C10 C11 122.0(14) . . ?
C12 C11 C10 117.2(15) . . ?
C14 C11 C10 120.5(16) . . ?
C14 C11 C12 122.1(17) . . ?
C11 C12 C7 122.5(16) . . ?
H12 C12 C7 118.8(10) . . ?
H12 C12 C11 118.8(10) . . ?
H13a C13 C10 109.5 . . ?
H13b C13 C10 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C10 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H21 C21 S21 123.2(5) . . ?
C22 C21 S21 113.5(12) . . ?
C22 C21 H21 123.2(10) . . ?
H22 C22 C21 122.7(10) . . ?
C23 C22 C21 114.7(14) . . ?
C23 C22 H22 122.7(9) . . ?
C22 C23 Ir1 133.3(11) . . ?
C24 C23 Ir1 119.3(9) . . ?
C24 C23 C22 107.4(13) . . ?
C23 C24 S21 116.6(10) . . ?
C25 C24 S21 127.1(9) . . ?
C25 C24 C23 116.2(11) . . ?
C24 C25 N21 114.0(11) . . ?
C26 C25 N21 122.1(10) . . ?
C26 C25 C24 123.9(11) . . ?
C25 C26 N22 122.4(12) . . ?
H26 C26 N22 118.8(7) . . ?
H26 C26 C25 118.8(7) . . ?
C28 C27 N22 123.9(12) . . ?
C32 C27 N22 119.6(12) . . ?
C32 C27 C28 116.5(10) . . ?
C27 C28 N21 118.0(11) . . ?
C29 C28 N21 122.0(13) . . ?
C29 C28 C27 119.9(12) . . ?
H29 C29 C28 119.0(9) . . ?
C30 C29 C28 121.9(15) . . ?
C30 C29 H29 119.0(9) . . ?
C31 C30 C29 118.7(12) . . ?
C33 C30 C29 120.0(13) . . ?
C33 C30 C31 121.3(13) . . ?
C32 C31 C30 120.6(12) . . ?
C34 C31 C30 120.1(11) . . ?
C34 C31 C32 119.2(12) . . ?
C31 C32 C27 122.4(12) . . ?
H32 C32 C27 118.8(8) . . ?
H32 C32 C31 118.8(8) . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 C31 109.5 . . ?
H34b C34 C31 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C31 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H41 C41 N41 118.5(2) . . ?
C42 C41 N41 123.1(5) . . ?
C42 C41 H41 118.5(3) . . ?
H42 C42 C41 120.9(3) . . ?
C43 C42 C41 118.3(5) . . ?
C43 C42 H42 120.9(3) . . ?
H43 C43 C42 120.1(3) . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1(3) . . ?
H44 C44 C43 120.5(3) . . ?
C45 C44 C43 119.0(4) . . ?
C45 C44 H44 120.5(3) . . ?
C44 C45 N41 121.3(4) . . ?
C46 C45 N41 115.6(4) . . ?
C46 C45 C44 123.1(4) . . ?
C45 C46 N42 115.2(4) . . ?
C47 C46 N42 120.9(4) . . ?
C47 C46 C45 123.9(4) . . ?
H47 C47 C46 120.1(3) . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1(3) . . ?
H48 C48 C47 120.6(3) . . ?
C49 C48 C47 118.8(5) . . ?
C49 C48 H48 120.6(3) . . ?
H49 C49 C48 120.2(3) . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 H49 120.2(3) . . ?
C49 C50 N42 122.5(4) . . ?
H50 C50 N42 118.7(3) . . ?
H50 C50 C49 118.7(3) . . ?
F52 P51 F51 91.13(19) . . ?
F53 P51 F51 90.41(18) . . ?
F53 P51 F52 90.2(2) . . ?
F54 P51 F51 90.03(17) . . ?
F54 P51 F52 178.8(2) . . ?
F54 P51 F53 89.81(18) . . ?
F55 P51 F51 90.56(18) . . ?
F55 P51 F52 90.5(2) . . ?
F55 P51 F53 178.81(19) . . ?
F55 P51 F54 89.50(18) . . ?
F56 P51 F51 179.23(19) . . ?
F56 P51 F52 89.48(19) . . ?
F56 P51 F53 89.12(17) . . ?
F56 P51 F54 89.36(17) . . ?
F56 P51 F55 89.90(18) . . ?
C24A S21A C21A 88.7(5) . . ?
C25A N21A Ir1 112.1(8) . . ?
C28A N21A Ir1 128.8(8) . . ?
C28A N21A C25A 118.2(10) . . ?
C27A N22A C26A 116.1(10) . . ?
H21A C21A S21A 122.6(4) . . ?
C22A C21A S21A 114.7(9) . . ?
C22A C21A H21A 122.6(7) . . ?
H22A C22A C21A 123.6(7) . . ?
C23A C22A C21A 112.9(10) . . ?
C23A C22A H22A 123.6(7) . . ?
C22A C23A Ir1 139.0(9) . . ?
C24A C23A Ir1 111.7(8) . . ?
C24A C23A C22A 109.2(10) . . ?
C23A C24A S21A 114.2(8) . . ?
C25A C24A S21A 128.0(10) . . ?
C25A C24A C23A 117.6(10) . . ?
C24A C25A N21A 114.9(10) . . ?
C26A C25A N21A 116.5(10) . . ?
C26A C25A C24A 128.6(11) . . ?
C25A C26A N22A 126.4(11) . . ?
H26A C26A N22A 116.8(7) . . ?
H26A C26A C25A 116.8(6) . . ?
C28A C27A N22A 120.8(10) . . ?
C32A C27A N22A 118.9(11) . . ?
C32A C27A C28A 120.2(10) . . ?
C27A C28A N21A 122.0(10) . . ?
C29A C28A N21A 120.8(11) . . ?
C29A C28A C27A 117.2(11) . . ?
H29A C29A C28A 117.9(8) . . ?
C30A C29A C28A 124.2(13) . . ?
C30A C29A H29A 117.9(7) . . ?
C31A C30A C29A 117.8(10) . . ?
C33A C30A C29A 121.6(11) . . ?
C33A C30A C31A 120.6(10) . . ?
C32A C31A C30A 117.7(10) . . ?
C34A C31A C30A 120.9(11) . . ?
C34A C31A C32A 121.4(12) . . ?
C31A C32A C27A 122.6(11) . . ?
H32A C32A C27A 118.7(6) . . ?
H32A C32A C31A 118.7(7) . . ?
H34d C34A C31A 109.5 . . ?
H34e C34A C31A 109.5 . . ?
H34e C34A H34d 109.5 . . ?
H34f C34A C31A 109.5 . . ?
H34f C34A H34d 109.5 . . ?
H34f C34A H34e 109.5 . . ?
H33d C33A C30A 109.5 . . ?
H33e C33A C30A 109.5 . . ?
H33e C33A H33d 109.5 . . ?
H33f C33A C30A 109.5 . . ?
H33f C33A H33d 109.5 . . ?
H33f C33A H33e 109.5 . . ?
C4A S1A C1A 89.7(5) . . ?
C5A N1A Ir1 114.2(7) . . ?
C8A N1A Ir1 129.5(8) . . ?
C8A N1A C5A 116.3(10) . . ?
C7A N2A C6A 115.2(10) . . ?
H1A C1A S1A 124.1(4) . . ?
C2A C1A S1A 111.8(8) . . ?
C2A C1A H1A 124.1(7) . . ?
H2A C2A C1A 122.9(7) . . ?
C3A C2A C1A 114.3(10) . . ?
C3A C2A H2A 122.9(6) . . ?
C2A C3A Ir1 134.0(8) . . ?
C4A C3A Ir1 115.7(8) . . ?
C4A C3A C2A 110.2(9) . . ?
C3A C4A S1A 114.0(8) . . ?
C5A C4A S1A 127.2(9) . . ?
C5A C4A C3A 118.8(10) . . ?
C4A C5A N1A 113.7(10) . . ?
C6A C5A N1A 121.6(10) . . ?
C6A C5A C4A 124.7(10) . . ?
C5A C6A N2A 123.6(10) . . ?
H6A C6A N2A 118.2(6) . . ?
H6A C6A C5A 118.2(6) . . ?
C8A C7A N2A 123.0(10) . . ?
C12A C7A N2A 116.4(10) . . ?
C12A C7A C8A 120.4(10) . . ?
C7A C8A N1A 120.0(9) . . ?
C9A C8A N1A 123.6(11) . . ?
C9A C8A C7A 116.4(10) . . ?
H9A C9A C8A 118.8(7) . . ?
C10A C9A C8A 122.5(12) . . ?
C10A C9A H9A 118.8(7) . . ?
C11A C10A C9A 120.7(10) . . ?
C13A C10A C9A 120.2(10) . . ?
C13A C10A C11A 119.1(10) . . ?
C12A C11A C10A 118.5(10) . . ?
C14A C11A C10A 121.0(10) . . ?
C14A C11A C12A 120.3(11) . . ?
C11A C12A C7A 121.3(11) . . ?
H12A C12A C7A 119.4(7) . . ?
H12A C12A C11A 119.4(7) . . ?
H14d C14A C11A 109.5 . . ?
H14e C14A C11A 109.5 . . ?
H14e C14A H14d 109.5 . . ?
H14f C14A C11A 109.5 . . ?
H14f C14A H14d 109.5 . . ?
H14f C14A H14e 109.5 . . ?
H13d C13A C10A 109.5 . . ?
H13e C13A C10A 109.5 . . ?
H13e C13A H13d 109.5 . . ?
H13f C13A C10A 109.5 . . ?
H13f C13A H13d 109.5 . . ?
H13f C13A H13e 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
Ir1 N1 C5 C4 4.1(18) . . . . ?
Ir1 N1 C5 C6 -176.8(13) . . . . ?
Ir1 N1 C8 C7 168.4(16) . . . . ?
Ir1 N1 C8 C9 -6(2) . . . . ?
Ir1 N21 C25 C24 3.5(11) . . . . ?
Ir1 N21 C25 C26 -174.2(8) . . . . ?
Ir1 N21 C28 C27 173.1(11) . . . . ?
Ir1 N21 C28 C29 -1.7(15) . . . . ?
Ir1 N41 C41 C42 173.7(4) . . . . ?
Ir1 N41 C45 C44 -174.2(3) . . . . ?
Ir1 N41 C45 C46 3.4(3) . . . . ?
Ir1 N42 C46 C45 11.3(3) . . . . ?
Ir1 N42 C46 C47 -168.3(3) . . . . ?
Ir1 N42 C50 C49 166.9(4) . . . . ?
Ir1 C3 C2 C1 -175(2) . . . . ?
Ir1 C3 C4 S1 176.2(12) . . . . ?
Ir1 C3 C4 C5 5(2) . . . . ?
Ir1 C23 C22 C21 -178.0(14) . . . . ?
Ir1 C23 C24 S21 178.0(6) . . . . ?
Ir1 C23 C24 C25 -5.4(11) . . . . ?
Ir1 N21A C25A C24A 8.7(10) . . . . ?
Ir1 N21A C25A C26A -170.6(7) . . . . ?
Ir1 N21A C28A C27A 168.2(10) . . . . ?
Ir1 N21A C28A C29A -14.2(14) . . . . ?
Ir1 C23A C22A C21A 178.5(13) . . . . ?
Ir1 C23A C24A S21A 178.2(5) . . . . ?
Ir1 C23A C24A C25A 2.4(10) . . . . ?
Ir1 N1A C5A C4A 2.2(11) . . . . ?
Ir1 N1A C5A C6A -177.9(9) . . . . ?
Ir1 N1A C8A C7A 176.8(10) . . . . ?
Ir1 N1A C8A C9A -4.8(13) . . . . ?
Ir1 C3A C2A C1A -175.6(13) . . . . ?
Ir1 C3A C4A S1A 177.7(9) . . . . ?
Ir1 C3A C4A C5A -0.7(15) . . . . ?
S1 C1 C2 C3 4(2) . . . . ?
S1 C4 C3 C2 3(2) . . . . ?
S1 C4 C5 N1 -176(2) . . . . ?
S1 C4 C5 C6 5(3) . . . . ?
S21 C21 C22 C23 -0.9(13) . . . . ?
S21 C24 C23 C22 -1.7(11) . . . . ?
S21 C24 C25 N21 177.1(11) . . . . ?
S21 C24 C25 C26 -5.3(13) . . . . ?
N1 C5 C4 C3 -6(2) . . . . ?
N1 C5 C6 N2 5(3) . . . . ?
N1 C8 C7 N2 12(2) . . . . ?
N1 C8 C7 C12 -172.6(17) . . . . ?
N1 C8 C9 C10 172.5(17) . . . . ?
N2 C6 C5 C4 -176(2) . . . . ?
N2 C7 C8 C9 -173.9(16) . . . . ?
N2 C7 C12 C11 177.7(17) . . . . ?
N21 C25 C24 C23 0.9(13) . . . . ?
N21 C25 C26 N22 -1.8(14) . . . . ?
N21 C28 C27 N22 3.9(16) . . . . ?
N21 C28 C27 C32 -174.9(12) . . . . ?
N21 C28 C29 C30 175.5(13) . . . . ?
N22 C26 C25 C24 -179.3(11) . . . . ?
N22 C27 C28 C29 178.8(13) . . . . ?
N22 C27 C32 C31 -179.3(11) . . . . ?
N41 C41 C42 C43 0.4(6) . . . . ?
N41 C45 C44 C43 -0.4(5) . . . . ?
N41 C45 C46 N42 -9.7(4) . . . . ?
N41 C45 C46 C47 169.9(4) . . . . ?
N42 C46 C45 C44 167.8(4) . . . . ?
N42 C46 C47 C48 -1.0(5) . . . . ?
N42 C50 C49 C48 1.7(5) . . . . ?
C1 C2 C3 C4 -4.1(19) . . . . ?
C2 C3 C4 C5 -168.1(17) . . . . ?
C3 C4 C5 C6 175(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C7 C12 C11 C10 -5.7(19) . . . . ?
C7 C12 C11 C14 178.6(18) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C8 C9 C10 C13 -179.7(17) . . . . ?
C9 C10 C11 C12 5.4(19) . . . . ?
C9 C10 C11 C14 -178.7(17) . . . . ?
C21 C22 C23 C24 1.6(14) . . . . ?
C22 C23 C24 C25 174.9(10) . . . . ?
C23 C24 C25 C26 178.5(10) . . . . ?
C27 C28 C29 C30 0.7(16) . . . . ?
C27 C32 C31 C30 0.1(14) . . . . ?
C27 C32 C31 C34 174.8(12) . . . . ?
C28 C29 C30 C31 -1.1(17) . . . . ?
C28 C29 C30 C33 -179.8(14) . . . . ?
C29 C30 C31 C32 0.7(16) . . . . ?
C29 C30 C31 C34 -174.0(13) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C43 C44 C45 C46 -177.9(4) . . . . ?
C44 C45 C46 C47 -12.6(5) . . . . ?
C45 C46 C47 C48 179.4(4) . . . . ?
C46 C47 C48 C49 0.8(5) . . . . ?
C47 C48 C49 C50 -1.2(6) . . . . ?
S21A C21A C22A C23A -0.1(9) . . . . ?
S21A C24A C23A C22A -5.3(9) . . . . ?
S21A C24A C25A N21A 177.3(10) . . . . ?
S21A C24A C25A C26A -3.5(12) . . . . ?
N21A C25A C24A C23A -7.6(12) . . . . ?
N21A C25A C26A N22A 1.1(13) . . . . ?
N21A C28A C27A N22A -0.1(14) . . . . ?
N21A C28A C27A C32A -179.1(11) . . . . ?
N21A C28A C29A C30A 177.7(12) . . . . ?
N22A C26A C25A C24A -178.1(10) . . . . ?
N22A C27A C28A C29A -177.8(12) . . . . ?
N22A C27A C32A C31A -178.3(9) . . . . ?
C21A C22A C23A C24A 3.4(11) . . . . ?
C22A C23A C24A C25A 178.9(9) . . . . ?
C23A C24A C25A C26A 171.7(10) . . . . ?
C27A C28A C29A C30A -4.5(14) . . . . ?
C27A C32A C31A C30A -3.5(13) . . . . ?
C27A C32A C31A C34A 177.5(11) . . . . ?
C28A C29A C30A C31A 1.8(17) . . . . ?
C28A C29A C30A C33A -175.9(13) . . . . ?
C29A C30A C31A C32A 2.2(14) . . . . ?
C29A C30A C31A C34A -178.7(11) . . . . ?
S1A C1A C2A C3A -1.9(13) . . . . ?
S1A C4A C3A C2A 0.4(15) . . . . ?
S1A C4A C5A N1A -179.2(14) . . . . ?
S1A C4A C5A C6A 0.9(18) . . . . ?
N1A C5A C4A C3A -1.1(17) . . . . ?
N1A C5A C6A N2A 2.9(18) . . . . ?
N1A C8A C7A N2A -0.4(13) . . . . ?
N1A C8A C7A C12A -176.3(11) . . . . ?
N1A C8A C9A C10A 178.3(11) . . . . ?
N2A C6A C5A C4A -177.2(14) . . . . ?
N2A C7A C8A C9A -178.9(12) . . . . ?
N2A C7A C12A C11A 178.0(11) . . . . ?
C1A C2A C3A C4A 1.0(13) . . . . ?
C2A C3A C4A C5A -178.0(12) . . . . ?
C3A C4A C5A C6A 179.0(13) . . . . ?
C7A C8A C9A C10A -3.3(12) . . . . ?
C7A C12A C11A C10A 4.1(13) . . . . ?
C7A C12A C11A C14A 178.5(11) . . . . ?
C8A C9A C10A C11A 1.8(14) . . . . ?
C8A C9A C10A C13A -176.6(11) . . . . ?
C9A C10A C11A C12A -2.0(13) . . . . ?
C9A C10A C11A C14A -176.4(11) . . . . ?


_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id SAF063
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.779
_oxdiff_exptl_absorpt_empirical_full_min 0.227
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Ir1 N1 1 94
Ir1 N21 1 2
Ir1 C2 1 91
Ir1 C3 1 96
Ir1 C4 1 92
Ir1 C5 1 62
Ir1 C8 1 72
Ir1 C22 1 40
Ir1 C23 1 3
Ir1 C24 1 42
Ir1 C25 1 44
Ir1 C28 1 46
Ir1 N21A 1 2
Ir1 C22A 1 40
Ir1 C23A 1 3
Ir1 C24A 1 42
Ir1 C25A 1 44
Ir1 C28A 1 46
Ir1 N1A 1 94
Ir1 C2A 1 91
Ir1 C3A 1 96
Ir1 C4A 1 92
Ir1 C5A 1 62
Ir1 C8A 1 72
S1 C1 1 97
S1 C2 1 57
S1 C3 1 73
S1 C4 1 99
S1 C5 1 64
S21 C21 1 5
S21 C22 1 48
S21 C23 1 50
S21 C24 1 6
S21 C25 1 52
N1 C4 1 75
N1 C5 1 101
N1 C6 1 60
N1 C7 1 77
N1 C8 1 103
N1 C9 1 104
N2 C5 1 79
N2 C6 1 63
N2 C7 1 65
N2 C8 1 59
N2 C12 1 81
N21 C24 1 1
N21 C25 1 13
N21 C26 1 26
N21 C27 1 15
N21 C28 1 10
N21 C29 1 28
N22 C25 1 7
N22 C26 1 12
N22 C27 1 14
N22 C28 1 30
N22 C32 1 17
C1 C2 1 67
C1 C3 1 68
C1 C4 1 83
C2 C3 1 69
C2 C4 1 55
C3 C4 1 70
C3 C5 1 61
C4 C5 1 74
C4 C6 1 87
C5 C6 1 76
C5 C8 1 90
C6 C7 1 71
C7 C8 1 78
C7 C9 1 93
C7 C11 1 53
C7 C12 1 80
C8 C9 1 82
C8 C10 1 95
C8 C12 1 54
C9 C10 1 84
C9 C11 1 56
C9 C13 1 98
C10 C11 1 85
C10 C12 1 58
C10 C13 1 86
C10 C14 1 100
C11 C12 1 88
C11 C13 1 66
C11 C14 1 89
C12 C14 1 102
C21 C22 1 24
C21 C23 1 32
C21 C24 1 4
C22 C23 1 18
C22 C24 1 34
C23 C24 1 19
C23 C25 1 9
C24 C25 1 22
C24 C26 1 20
C25 C26 1 25
C25 C28 1 39
C26 C27 1 41
C27 C28 1 27
C27 C29 1 11
C27 C31 1 43
C27 C32 1 29
C28 C29 1 31
C28 C30 1 21
C28 C32 1 45
C29 C30 1 33
C29 C31 1 8
C29 C33 1 47
C30 C31 1 35
C30 C32 1 23
C30 C33 1 36
C30 C34 1 49
C31 C32 1 37
C31 C33 1 16
C31 C34 1 38
C32 C34 1 51
S21A C21A 1 5
S21A C22A 1 48
S21A C23A 1 50
S21A C24A 1 6
S21A C25A 1 52
N21A C24A 1 1
N21A C25A 1 13
N21A C26A 1 26
N21A C27A 1 15
N21A C28A 1 10
N21A C29A 1 28
N22A C25A 1 7
N22A C26A 1 12
N22A C27A 1 14
N22A C28A 1 30
N22A C32A 1 17
C21A C22A 1 24
C21A C23A 1 32
C21A C24A 1 4
C22A C23A 1 18
C22A C24A 1 34
C23A C24A 1 19
C23A C25A 1 9
C24A C25A 1 22
C24A C26A 1 20
C25A C26A 1 25
C25A C28A 1 39
C26A C27A 1 41
C27A C28A 1 27
C27A C29A 1 11
C27A C31A 1 43
C27A C32A 1 29
C28A C29A 1 31
C28A C30A 1 21
C28A C32A 1 45
C29A C30A 1 33
C29A C31A 1 8
C29A C33A 1 47
C30A C31A 1 35
C30A C32A 1 23
C30A C34A 1 49
C30A C33A 1 36
C31A C32A 1 37
C31A C34A 1 38
C31A C33A 1 16
C32A C34A 1 51
S1A C1A 1 97
S1A C2A 1 57
S1A C3A 1 73
S1A C4A 1 99
S1A C5A 1 64
N1A C4A 1 75
N1A C5A 1 101
N1A C6A 1 60
N1A C7A 1 77
N1A C8A 1 103
N1A C9A 1 104
N2A C5A 1 79
N2A C6A 1 63
N2A C7A 1 65
N2A C8A 1 59
N2A C12A 1 81
C1A C2A 1 67
C1A C3A 1 68
C1A C4A 1 83
C2A C3A 1 69
C2A C4A 1 55
C3A C4A 1 70
C3A C5A 1 61
C4A C5A 1 74
C4A C6A 1 87
C5A C6A 1 76
C5A C8A 1 90
C6A C7A 1 71
C7A C8A 1 78
C7A C9A 1 93
C7A C11A 1 53
C7A C12A 1 80
C8A C9A 1 82
C8A C10A 1 95
C8A C12A 1 54
C9A C10A 1 84
C9A C11A 1 56
C9A C13A 1 98
C10A C11A 1 85
C10A C12A 1 58
C10A C14A 1 100
C10A C13A 1 86
C11A C12A 1 88
C11A C14A 1 89
C11A C13A 1 66
C12A C14A 1 102

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.3438 0.0054 0.0054
2 0.0200 2.1011 0.1034 0.1034
3 0.0200 1.9867 0.0262 0.0262
4 0.0400 2.3993 0.0059 0.0059
5 0.0200 1.7075 0.0180 0.0180
6 0.0200 1.7396 0.0070 0.0070
7 0.0400 2.4268 0.0102 0.0102
8 0.0400 2.4192 0.0015 0.0015
9 0.0400 2.3825 0.0022 0.0022
10 0.0200 1.3952 0.0125 0.0125
11 0.0400 2.4019 0.0518 0.0518
12 0.0200 1.2981 0.0027 0.0027
13 0.0200 1.3601 0.0048 0.0048
14 0.0200 1.3742 0.0031 0.0031
15 0.0400 2.4296 0.0167 0.0167
16 0.0400 2.5230 0.0031 0.0031
17 0.0400 2.4124 0.0109 0.0109
18 0.0200 1.4231 0.0080 0.0080
19 0.0200 1.3684 0.0058 0.0058
20 0.0400 2.5607 0.0043 0.0043
21 0.0400 2.4503 0.0043 0.0043
22 0.0200 1.4271 0.0184 0.0184
23 0.0400 2.4015 0.0077 0.0077
24 0.0200 1.3499 0.0010 0.0010
25 0.0200 1.4448 0.0163 0.0163
26 0.0400 2.4200 0.0446 0.0446
27 0.0200 1.4112 0.0351 0.0351
28 0.0400 2.4226 0.0230 0.0230
29 0.0200 1.4219 0.0107 0.0107
30 0.0400 2.4408 0.0461 0.0461
31 0.0200 1.3832 0.0058 0.0058
32 0.0400 2.3232 0.0194 0.0194
33 0.0200 1.4041 0.0047 0.0047
34 0.0400 2.2629 0.0106 0.0106
35 0.0200 1.4143 0.0135 0.0135
36 0.0200 1.4854 0.0049 0.0049
37 0.0200 1.3711 0.0020 0.0020
38 0.0200 1.4953 0.0116 0.0116
39 0.0400 2.3540 0.0030 0.0030
40 0.0400 3.1687 0.0013 0.0013
41 0.0400 2.2721 0.0005 0.0005
42 0.0400 2.8552 0.0759 0.0759
43 0.0400 2.4493 0.0100 0.0100
44 0.0400 2.9178 0.1066 0.1066
45 0.0400 2.4322 0.0155 0.0155
46 0.0400 3.1705 0.1098 0.1098
47 0.0400 2.5126 0.0017 0.0017
48 0.0400 2.5733 0.0083 0.0083
49 0.0400 2.5263 0.0272 0.0272
50 0.0400 2.6346 0.0186 0.0186
51 0.0400 2.4865 0.0224 0.0224
52 0.0400 2.8440 0.0165 0.0165
53 0.0400 2.4201 0.0119 0.0119
54 0.0400 2.4374 0.0274 0.0274
55 0.0400 2.2771 0.0073 0.0073
56 0.0400 2.4062 0.0171 0.0171
57 0.0400 2.5700 0.0101 0.0101
58 0.0400 2.3931 0.0043 0.0043
59 0.0400 2.4238 0.0387 0.0387
60 0.0400 2.3950 0.0332 0.0332
61 0.0400 2.4122 0.0028 0.0028
62 0.0400 2.9013 0.1010 0.1010
63 0.0200 1.3169 0.0021 0.0021
64 0.0400 2.8535 0.0141 0.0141
65 0.0200 1.3759 0.0004 0.0004
66 0.0400 2.5430 0.0303 0.0303
67 0.0200 1.3736 0.0184 0.0184
68 0.0400 2.3240 0.0121 0.0121
69 0.0200 1.4017 0.0123 0.0123
70 0.0200 1.3797 0.0021 0.0021
71 0.0400 2.2865 0.0134 0.0134
72 0.0400 3.1449 0.0822 0.0822
73 0.0400 2.6190 0.0014 0.0014
74 0.0200 1.4325 0.0047 0.0047
75 0.0400 2.3490 0.0123 0.0123
76 0.0200 1.3960 0.0220 0.0220
77 0.0400 2.4246 0.0009 0.0009
78 0.0200 1.4101 0.0156 0.0156
79 0.0400 2.3983 0.0105 0.0105
80 0.0200 1.3953 0.0187 0.0187
81 0.0400 2.3787 0.0065 0.0065
82 0.0200 1.4068 0.0035 0.0035
83 0.0400 2.4254 0.0125 0.0125
84 0.0200 1.3582 0.0167 0.0167
85 0.0200 1.4205 0.0071 0.0071
86 0.0200 1.5081 0.0065 0.0065
87 0.0400 2.5108 0.0101 0.0101
88 0.0200 1.3736 0.0030 0.0030
89 0.0200 1.5037 0.0042 0.0042
90 0.0400 2.3280 0.0035 0.0035
91 0.0400 3.1742 0.0145 0.0145
92 0.0400 2.8445 0.0626 0.0626
93 0.0400 2.3902 0.0201 0.0201
94 0.0200 2.0766 0.0976 0.0976
95 0.0400 2.4335 0.0079 0.0079
96 0.0200 2.0055 0.0265 0.0265
97 0.0200 1.7005 0.0163 0.0163
98 0.0400 2.4771 0.0175 0.0175
99 0.0200 1.7407 0.0022 0.0022
100 0.0400 2.5425 0.0007 0.0007
101 0.0200 1.3627 0.0008 0.0008
102 0.0400 2.5072 0.0051 0.0051
103 0.0200 1.3757 0.0025 0.0025
104 0.0400 2.4426 0.0105 0.0105

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Ir1 N1 0.004000 0.002838 -0.001685 -0.002224
Ir1 N21 0.004000 0.005235 0.016190 0.005315
Ir1 N41 0.004000 0.001580 -0.001975 0.001178
Ir1 N42 0.004000 -0.006145 -0.006945 0.003055
Ir1 C2 0.004000 0.000239 -0.001009 -0.004758
Ir1 C3 0.004000 -0.002326 -0.003022 -0.004367
Ir1 C4 0.004000 -0.000423 0.001123 -0.001226
Ir1 C5 0.004000 0.005206 -0.000459 0.001643
Ir1 C8 0.004000 -0.003295 -0.006853 0.004088
Ir1 C22 0.004000 0.000441 -0.003124 0.000852
Ir1 C23 0.004000 0.002163 -0.002577 0.003463
Ir1 C24 0.004000 -0.002104 0.005830 0.013497
Ir1 C25 0.004000 0.000322 0.015939 0.013235
Ir1 C28 0.004000 0.004314 0.014074 0.003069
Ir1 C41 0.004000 0.007572 -0.000234 -0.004101
Ir1 C45 0.004000 -0.007597 -0.001844 -0.003663
Ir1 C46 0.004000 -0.006370 -0.012520 0.002182
Ir1 C50 0.004000 -0.006597 -0.012434 0.004030
Ir1 N21A 0.004000 -0.000022 0.013716 0.004975
Ir1 C22A 0.004000 0.006806 -0.009427 0.001647
Ir1 C23A 0.004000 0.004265 -0.005025 0.001888
Ir1 C24A 0.004000 -0.003018 0.000379 0.009743
Ir1 C25A 0.004000 -0.005253 0.009730 0.014045
Ir1 C28A 0.004000 0.006346 0.015095 0.004162
Ir1 N1A 0.004000 0.003587 -0.006609 0.003924
Ir1 C2A 0.004000 0.001574 -0.006543 -0.007341
Ir1 C3A 0.004000 -0.003582 -0.002620 -0.002451
Ir1 C4A 0.004000 -0.001067 0.002088 0.000738
Ir1 C5A 0.004000 0.007178 -0.003011 0.002067
Ir1 C8A 0.004000 0.002427 -0.008040 0.006642
S1 C1 0.004000 -0.002600 0.000860 0.005982
S1 C2 0.004000 -0.006014 0.004710 0.003624
S1 C3 0.004000 0.000266 0.005200 -0.003008
S1 C4 0.004000 -0.001355 -0.001309 -0.001819
S1 C5 0.004000 -0.005321 -0.004652 -0.002811
S21 C21 0.004000 0.003100 -0.004968 0.011770
S21 C22 0.004000 0.006165 -0.014207 0.009934
S21 C23 0.004000 -0.007019 -0.014141 0.004293
S21 C24 0.004000 -0.003167 -0.001812 0.006193
S21 C25 0.004000 0.001692 0.002159 0.011959
N1 N21 0.004000 0.007979 0.016131 0.004864
N1 N41 0.004000 0.006421 0.011250 0.010810
N1 N42 0.004000 0.006364 0.014280 0.002360
N1 C3 0.004000 0.000074 -0.002362 0.002603
N1 C4 0.004000 -0.002047 0.001134 0.001872
N1 C5 0.004000 -0.000498 0.004115 0.001198
N1 C6 0.004000 0.000334 0.001008 0.007080
N1 C7 0.004000 -0.006351 -0.008069 0.004300
N1 C8 0.004000 -0.002156 -0.004398 -0.000143
N1 C9 0.004000 0.002291 -0.001380 -0.000527
N1 C23 0.004000 0.002446 0.003204 0.003406
N1 N21A 0.004000 0.003438 0.013850 0.003485
N1 C23A 0.004000 0.000793 0.002491 0.005038
N1 N1A 0.004000 0.000290 0.000349 0.000126
N1 C3A 0.004000 -0.000947 -0.002389 0.004201
N2 C5 0.004000 -0.005174 0.003008 -0.002113
N2 C6 0.004000 -0.003686 0.001628 0.001734
N2 C7 0.004000 0.000253 -0.000522 -0.003462
N2 C8 0.004000 0.004689 0.000931 -0.002662
N2 C12 0.004000 -0.002343 -0.006066 -0.008846
N21 N41 0.004000 0.000248 -0.013833 0.005732
N21 N42 0.004000 -0.002265 -0.023077 -0.003061
N21 C3 0.004000 0.007892 -0.003808 -0.001554
N21 C23 0.004000 -0.000758 0.002160 -0.001660
N21 C24 0.004000 -0.003868 0.003692 -0.001597
N21 C25 0.004000 -0.002716 0.003873 -0.001103
N21 C26 0.004000 -0.000274 0.000661 -0.005356
N21 C27 0.004000 0.002438 0.003427 0.006723
N21 C28 0.004000 0.001294 0.005265 0.001908
N21 C29 0.004000 -0.002567 0.003106 -0.001161
N21 N21A 0.004000 -0.000553 0.000100 -0.000688
N21 C23A 0.004000 0.001077 0.000235 -0.002125
N21 N1A 0.004000 0.008717 -0.022320 -0.000754
N21 C3A 0.004000 0.005804 -0.003538 0.000381
N22 C25 0.004000 0.001329 -0.006264 -0.000467
N22 C26 0.004000 0.000010 -0.002810 -0.000368
N22 C27 0.004000 -0.003867 -0.001819 0.005433
N22 C28 0.004000 -0.003882 -0.003510 0.007960
N22 C32 0.004000 0.002194 -0.001163 0.003736
N41 N42 0.004000 -0.004238 -0.005833 -0.004305
N41 C3 0.004000 -0.001132 0.001453 -0.006843
N41 C23 0.004000 -0.004652 -0.003332 0.001710
N41 C41 0.004000 -0.003409 -0.000548 -0.003449
N41 C42 0.004000 0.000587 0.000833 -0.004594
N41 C44 0.004000 -0.000881 -0.004115 0.000416
N41 C45 0.004000 -0.001408 -0.001699 0.000858
N41 C46 0.004000 0.000601 -0.011100 -0.005550
N41 N21A 0.004000 -0.001028 0.012218 -0.002375
N41 C23A 0.004000 0.004658 -0.003735 -0.005588
N41 N1A 0.004000 0.009411 -0.012829 -0.004956
N41 C3A 0.004000 -0.000276 0.000119 -0.004494
N42 C3 0.004000 0.001087 0.004328 0.002283
N42 C23 0.004000 -0.003954 0.004238 0.000043
N42 C45 0.004000 -0.003635 -0.003642 -0.004476
N42 C46 0.004000 -0.005288 -0.005470 0.002975
N42 C47 0.004000 -0.007822 -0.014600 0.004604
N42 C49 0.004000 -0.000263 -0.008023 0.004216
N42 C50 0.004000 -0.000566 -0.000956 -0.000473
N42 N21A 0.004000 -0.008254 0.018343 -0.001963
N42 C23A 0.004000 -0.001343 -0.000279 0.001507
N42 N1A 0.004000 0.005691 -0.015621 0.004924
N42 C3A 0.004000 0.006611 0.001940 0.007848
C1 C2 0.004000 -0.001127 0.000173 0.001723
C1 C3 0.004000 0.000164 -0.003550 0.003517
C1 C4 0.004000 -0.000721 0.001553 0.003357
C2 C3 0.004000 -0.000197 -0.002924 0.003695
C2 C4 0.004000 -0.001223 0.000573 -0.000122
C3 C4 0.004000 -0.003221 -0.001435 -0.000930
C3 C5 0.004000 -0.001981 -0.003162 -0.000641
C3 C23 0.004000 0.004584 0.009033 0.001201
C3 N21A 0.004000 0.003429 0.000320 -0.002747
C3 C23A 0.004000 0.000868 0.002015 -0.007129
C3 N1A 0.004000 0.000699 -0.001256 0.000514
C3 C3A 0.004000 0.000451 -0.000115 0.000272
C4 C5 0.004000 -0.002137 -0.003474 -0.001090
C4 C6 0.004000 -0.001546 -0.003605 0.000623
C5 C6 0.004000 -0.002544 0.000235 -0.000001
C5 C8 0.004000 0.002786 -0.001340 0.001126
C6 C7 0.004000 0.000033 0.000147 -0.005706
C7 C8 0.004000 0.002458 0.004317 -0.000422
C7 C9 0.004000 0.006563 0.001225 0.000675
C7 C11 0.004000 -0.003180 -0.004256 -0.007034
C7 C12 0.004000 -0.003622 -0.001337 -0.001784
C8 C9 0.004000 -0.000332 -0.000658 -0.000430
C8 C10 0.004000 -0.003351 -0.001723 -0.002424
C8 C12 0.004000 -0.002147 -0.001347 -0.000800
C9 C10 0.004000 -0.000641 -0.001063 -0.000820
C9 C11 0.004000 -0.001781 -0.000510 -0.003094
C9 C13 0.004000 -0.003484 -0.000888 0.002501
C10 C11 0.004000 0.000205 0.001915 -0.000130
C10 C12 0.004000 0.002602 0.004464 -0.001049
C10 C13 0.004000 -0.003534 -0.003347 0.002960
C10 C14 0.004000 -0.000586 0.001215 -0.004047
C11 C12 0.004000 0.000257 0.001481 0.001963
C11 C13 0.004000 0.002324 -0.009799 0.001716
C11 C14 0.004000 -0.003148 -0.001024 -0.001965
C12 C14 0.004000 -0.007112 -0.003685 -0.008228
C21 C22 0.004000 -0.001249 -0.003395 0.000577
C21 C23 0.004000 -0.005204 0.000931 -0.000397
C21 C24 0.004000 0.001596 0.002672 0.006880
C22 C23 0.004000 0.001646 0.002573 -0.001230
C22 C24 0.004000 0.007642 0.002652 0.005027
C23 C24 0.004000 0.002618 0.005056 0.002709
C23 C25 0.004000 0.002693 0.003154 0.002764
C23 N21A 0.004000 0.001722 -0.000855 0.000249
C23 C23A 0.004000 -0.000442 0.000863 0.000103
C23 N1A 0.004000 0.001640 -0.005222 -0.002844
C23 C3A 0.004000 0.007508 -0.011285 0.005670
C24 C25 0.004000 -0.000687 0.000384 0.002030
C24 C26 0.004000 0.003146 0.006401 0.001264
C25 C26 0.004000 0.000744 0.001217 0.000184
C25 C28 0.004000 -0.003926 0.001746 -0.004167
C26 C27 0.004000 -0.001639 0.000569 0.002675
C27 C28 0.004000 0.000780 -0.000325 -0.000470
C27 C29 0.004000 -0.002334 -0.003448 0.004787
C27 C31 0.004000 0.003501 -0.003183 -0.003503
C27 C32 0.004000 0.002904 0.003381 0.003437
C28 C29 0.004000 -0.002721 -0.002270 0.001981
C28 C30 0.004000 0.001005 -0.003146 -0.001918
C28 C32 0.004000 0.000628 0.004533 0.008418
C29 C30 0.004000 -0.000242 -0.000042 -0.002892
C29 C31 0.004000 -0.000756 0.001088 -0.002943
C29 C33 0.004000 0.000915 -0.005246 -0.001085
C30 C31 0.004000 0.000082 -0.001352 -0.001888
C30 C32 0.004000 -0.001948 -0.001407 0.001566
C30 C33 0.004000 0.000106 0.001806 0.000820
C30 C34 0.004000 0.000194 -0.002689 0.001590
C31 C32 0.004000 0.000547 0.000176 0.003548
C31 C33 0.004000 -0.002418 0.003816 0.000707
C31 C34 0.004000 -0.000426 0.001064 0.002082
C32 C34 0.004000 0.001232 -0.000815 -0.002748
C41 C42 0.004000 0.001536 -0.001214 0.003044
C41 C43 0.004000 0.008730 -0.004130 -0.000800
C41 C45 0.004000 0.002813 -0.005903 0.000646
C42 C43 0.004000 0.005740 -0.000581 -0.006191
C42 C44 0.004000 0.006903 -0.005513 -0.001685
C43 C44 0.004000 0.004847 -0.006504 0.001265
C43 C45 0.004000 -0.007974 0.004191 -0.002158
C44 C45 0.004000 -0.002345 0.004792 -0.004451
C44 C46 0.004000 -0.005933 0.003705 0.002258
C45 C46 0.004000 -0.005771 -0.002646 -0.000949
C45 C47 0.004000 0.000844 -0.011623 -0.002099
C46 C47 0.004000 -0.001957 -0.006250 0.002906
C46 C48 0.004000 0.002077 -0.011544 0.001280
C46 C50 0.004000 -0.006205 -0.000254 0.000322
C47 C48 0.004000 -0.001803 -0.008918 -0.003122
C47 C49 0.004000 -0.015103 0.000984 -0.005987
C48 C49 0.004000 -0.008257 0.005183 -0.004628
C48 C50 0.004000 -0.013149 0.012477 0.001202
C49 C50 0.004000 -0.009199 0.004195 -0.002120
P51 F51 0.004000 0.000419 0.009053 -0.001013
P51 F52 0.004000 0.001093 0.002887 -0.009141
P51 F53 0.004000 0.000450 0.008417 -0.003988
P51 F54 0.004000 0.005228 -0.003720 -0.003978
P51 F55 0.004000 0.003289 -0.004256 -0.000775
P51 F56 0.004000 0.001295 -0.010681 -0.001978
F51 F52 0.004000 0.000456 -0.026684 -0.001877
F51 F53 0.004000 0.026436 -0.003214 -0.006207
F51 F54 0.004000 -0.002316 0.010035 0.004634
F51 F55 0.004000 -0.022006 -0.011153 0.002164
F51 F56 0.004000 0.001648 -0.019497 -0.000947
F52 F53 0.004000 0.033907 0.008272 0.002999
F52 F54 0.004000 0.006376 -0.006924 0.005136
F52 F55 0.004000 -0.028423 -0.014807 0.006078
F52 F56 0.004000 0.020618 -0.024002 0.001073
F53 F54 0.004000 0.022217 0.016624 -0.000305
F53 F55 0.004000 0.003401 -0.012207 0.003145
F53 F56 0.004000 0.004787 0.000062 0.003023
F54 F55 0.004000 -0.023723 0.007847 -0.000767
F54 F56 0.004000 -0.011048 0.012446 0.000821
F55 F56 0.004000 0.002102 -0.019095 0.004658
S21A C21A 0.004000 0.000170 -0.000641 0.000749
S21A C22A 0.004000 0.001535 -0.004459 0.001053
S21A C23A 0.004000 0.001135 -0.000657 -0.010436
S21A C24A 0.004000 0.005046 0.004679 -0.002107
S21A C25A 0.004000 0.003589 0.001132 -0.000525
N21A C23A 0.004000 0.002067 -0.001139 -0.001274
N21A C24A 0.004000 0.000750 0.002710 0.001493
N21A C25A 0.004000 0.000991 -0.000878 0.000137
N21A C26A 0.004000 -0.003562 -0.002218 -0.007327
N21A C27A 0.004000 0.009010 0.005960 0.006604
N21A C28A 0.004000 0.002999 0.002048 0.002027
N21A C29A 0.004000 0.002126 0.005003 0.007300
N21A N1A 0.004000 0.003718 -0.019626 0.000435
N21A C3A 0.004000 0.001139 0.000268 0.004835
N22A C25A 0.004000 0.003008 -0.004090 -0.003510
N22A C26A 0.004000 -0.000256 -0.000612 0.000065
N22A C27A 0.004000 -0.003026 -0.003080 0.000892
N22A C28A 0.004000 -0.002705 -0.001583 0.006059
N22A C32A 0.004000 -0.000446 0.000233 -0.003349
C21A C22A 0.004000 0.001250 0.000689 -0.000229
C21A C23A 0.004000 0.003759 0.006562 -0.002222
C21A C24A 0.004000 0.000006 0.001526 0.007014
C22A C23A 0.004000 -0.000609 0.003353 -0.001700
C22A C24A 0.004000 -0.004057 -0.000450 -0.001994
C23A C24A 0.004000 -0.001458 0.002796 0.000976
C23A C25A 0.004000 0.002295 0.007243 0.002661
C23A N1A 0.004000 0.000406 -0.003515 -0.004763
C23A C3A 0.004000 0.001675 -0.005343 0.013793
C24A C25A 0.004000 0.002598 0.002900 -0.003618
C24A C26A 0.004000 0.001966 0.005845 0.001709
C25A C26A 0.004000 -0.003911 -0.002839 -0.002817
C25A C28A 0.004000 -0.000026 -0.001442 0.003992
C26A C27A 0.004000 -0.004539 -0.004479 0.003090
C27A C28A 0.004000 0.001627 0.000036 -0.001111
C27A C29A 0.004000 0.001076 -0.003937 0.003318
C27A C31A 0.004000 0.001654 0.005141 0.000106
C27A C32A 0.004000 0.002018 0.003308 -0.000429
C28A C29A 0.004000 0.000606 0.001658 -0.000171
C28A C30A 0.004000 -0.001574 0.006014 0.006722
C28A C32A 0.004000 0.006951 0.004710 0.002950
C29A C30A 0.004000 -0.002708 -0.001478 -0.002426
C29A C31A 0.004000 0.006673 0.002288 -0.007331
C29A C33A 0.004000 0.000794 0.000019 0.000578
C30A C31A 0.004000 -0.001225 -0.000569 -0.002453
C30A C32A 0.004000 -0.000899 -0.002740 -0.003021
C30A C34A 0.004000 -0.000008 -0.001454 -0.007318
C30A C33A 0.004000 0.004368 0.001040 -0.005847
C31A C32A 0.004000 0.002675 -0.002012 0.002364
C31A C34A 0.004000 0.002456 0.000622 -0.001508
C31A C33A 0.004000 -0.001023 0.003258 -0.000760
C32A C34A 0.004000 0.010551 0.007279 -0.003912
S1A C1A 0.004000 -0.003043 -0.001160 0.004726
S1A C2A 0.004000 -0.005808 0.001374 0.000560
S1A C3A 0.004000 0.000325 0.003533 0.001879
S1A C4A 0.004000 0.001756 0.001262 0.000926
S1A C5A 0.004000 -0.001641 -0.000197 0.000190
N1A C3A 0.004000 0.000626 0.001372 0.001460
N1A C4A 0.004000 -0.001222 -0.003149 0.002465
N1A C5A 0.004000 0.001049 -0.001713 -0.000239
N1A C6A 0.004000 0.005280 0.001521 -0.001793
N1A C7A 0.004000 -0.002811 -0.000811 0.003575
N1A C8A 0.004000 -0.002825 -0.001195 0.002087
N1A C9A 0.004000 -0.004004 -0.001065 -0.001554
N2A C5A 0.004000 -0.006098 0.003176 0.002060
N2A C6A 0.004000 -0.001450 0.001203 0.001080
N2A C7A 0.004000 -0.001075 -0.001663 0.000422
N2A C8A 0.004000 0.000171 -0.003786 -0.001072
N2A C12A 0.004000 -0.004249 -0.003953 0.000863
C1A C2A 0.004000 -0.000497 0.001180 0.000383
C1A C3A 0.004000 0.004166 0.002349 0.004825
C1A C4A 0.004000 0.003789 0.000439 0.000798
C2A C3A 0.004000 0.002706 0.001886 0.002103
C2A C4A 0.004000 -0.000145 -0.001429 0.001372
C3A C4A 0.004000 0.001667 -0.003148 0.001405
C3A C5A 0.004000 0.003742 -0.005291 0.001553
C4A C5A 0.004000 -0.000089 -0.000195 0.000950
C4A C6A 0.004000 -0.001834 -0.006608 -0.002407
C5A C6A 0.004000 0.000192 -0.003040 0.000790
C5A C8A 0.004000 -0.001694 -0.000022 -0.004206
C6A C7A 0.004000 -0.000966 -0.002666 0.000677
C7A C8A 0.004000 -0.001094 -0.001537 -0.002326
C7A C9A 0.004000 0.005926 0.001091 0.002294
C7A C11A 0.004000 -0.003972 -0.001329 0.001403
C7A C12A 0.004000 0.000361 -0.003169 0.000544
C8A C9A 0.004000 0.003618 -0.000889 0.000867
C8A C10A 0.004000 -0.003564 -0.001252 -0.002644
C8A C12A 0.004000 -0.000074 -0.002798 0.000176
C9A C10A 0.004000 -0.000147 -0.003332 -0.000019
C9A C11A 0.004000 0.003897 -0.006362 0.000345
C9A C13A 0.004000 -0.004953 0.003017 0.000332
C10A C11A 0.004000 0.001169 -0.000910 0.000843
C10A C12A 0.004000 0.001282 0.001173 -0.002363
C10A C14A 0.004000 0.001934 0.004980 -0.000355
C10A C13A 0.004000 0.003308 -0.003030 0.003106
C11A C12A 0.004000 -0.002095 -0.000482 -0.002391
C11A C14A 0.004000 0.000508 -0.003771 0.001066
C11A C13A 0.004000 0.011934 0.003051 0.001973
C12A C14A 0.004000 -0.000652 -0.010666 0.001393

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Ir1 N1 0.0400
Ir1 N21 0.0400
Ir1 N41 0.0400
Ir1 N42 0.0400
Ir1 C3 0.0400
Ir1 C23 0.0400
Ir1 N21A 0.0400
Ir1 C23A 0.0400
Ir1 N1A 0.0400
Ir1 C3A 0.0400
S1 C1 0.0400
S1 C4 0.0400
S1 S1A 0.0400
S1 C1A 0.0400
S1 C2A 0.0400
S1 C4A 0.0400
S21 C21 0.0400
S21 C24 0.0400
S21 S21A 0.0400
S21 C24A 0.0400
N1 C5 0.0400
N1 C8 0.0400
N1 N1A 0.0400
N1 C5A 0.0400
N1 C8A 0.0400
N2 C6 0.0400
N2 C7 0.0400
N2 N2A 0.0400
N2 C6A 0.0400
N2 C7A 0.0400
N21 C25 0.0400
N21 C28 0.0400
N21 N21A 0.0400
N21 C25A 0.0400
N21 C28A 0.0400
N22 C26 0.0400
N22 C27 0.0400
N22 N22A 0.0400
N22 C26A 0.0400
N22 C27A 0.0400
N22 C32A 0.0400
N41 C41 0.0400
N41 C45 0.0400
N42 C46 0.0400
N42 C50 0.0400
C1 C2 0.0400
C1 S1A 0.0400
C1 C1A 0.0400
C1 C2A 0.0400
C2 C3 0.0400
C2 C1A 0.0400
C2 C2A 0.0400
C2 C3A 0.0400
C3 C4 0.0400
C3 C2A 0.0400
C3 C3A 0.0400
C3 C4A 0.0400
C4 C5 0.0400
C4 S1A 0.0400
C4 C2A 0.0400
C4 C3A 0.0400
C4 C4A 0.0400
C4 C5A 0.0400
C5 C6 0.0400
C5 N1A 0.0400
C5 C4A 0.0400
C5 C5A 0.0400
C5 C6A 0.0400
C6 N2A 0.0400
C6 C5A 0.0400
C6 C6A 0.0400
C7 C8 0.0400
C7 C12 0.0400
C7 N2A 0.0400
C7 C7A 0.0400
C7 C8A 0.0400
C7 C12A 0.0400
C8 C9 0.0400
C8 N1A 0.0400
C8 C7A 0.0400
C8 C8A 0.0400
C8 C9A 0.0400
C9 C10 0.0400
C9 C8A 0.0400
C9 C9A 0.0400
C9 C10A 0.0400
C10 C11 0.0400
C10 C13 0.0400
C10 C9A 0.0400
C10 C10A 0.0400
C10 C11A 0.0400
C10 C13A 0.0400
C11 C12 0.0400
C11 C14 0.0400
C11 C10A 0.0400
C11 C11A 0.0400
C11 C12A 0.0400
C11 C14A 0.0400
C12 C7A 0.0400
C12 C11A 0.0400
C12 C12A 0.0400
C13 C10A 0.0400
C13 C13A 0.0400
C14 C11A 0.0400
C14 C14A 0.0400
C21 C22 0.0400
C21 S21A 0.0400
C21 C21A 0.0400
C21 C22A 0.0400
C22 C23 0.0400
C22 S21A 0.0400
C22 C21A 0.0400
C22 C22A 0.0400
C22 C23A 0.0400
C22 C24A 0.0400
C23 C24 0.0400
C23 C22A 0.0400
C23 C23A 0.0400
C23 C24A 0.0400
C23 C25A 0.0400
C24 C25 0.0400
C24 S21A 0.0400
C24 C23A 0.0400
C24 C24A 0.0400
C24 C25A 0.0400
C25 C26 0.0400
C25 N21A 0.0400
C25 C24A 0.0400
C25 C25A 0.0400
C25 C26A 0.0400
C25 C28A 0.0400
C26 N22A 0.0400
C26 C25A 0.0400
C26 C26A 0.0400
C26 C27A 0.0400
C27 C28 0.0400
C27 C32 0.0400
C27 N22A 0.0400
C27 C27A 0.0400
C27 C28A 0.0400
C27 C32A 0.0400
C28 C29 0.0400
C28 N21A 0.0400
C28 C27A 0.0400
C28 C28A 0.0400
C28 C29A 0.0400
C29 C30 0.0400
C29 C28A 0.0400
C29 C29A 0.0400
C29 C30A 0.0400
C30 C31 0.0400
C30 C33 0.0400
C30 C29A 0.0400
C30 C30A 0.0400
C30 C31A 0.0400
C30 C33A 0.0400
C31 C32 0.0400
C31 C34 0.0400
C31 C30A 0.0400
C31 C31A 0.0400
C31 C32A 0.0400
C31 C34A 0.0400
C32 C27A 0.0400
C32 C31A 0.0400
C32 C32A 0.0400
C32 C34A 0.0400
C33 C30A 0.0400
C33 C33A 0.0400
C34 C31A 0.0400
C34 C34A 0.0400
C41 C42 0.0400
C42 C43 0.0400
C43 C44 0.0400
C44 C45 0.0400
C45 C46 0.0400
C46 C47 0.0400
C47 C48 0.0400
C48 C49 0.0400
C49 C50 0.0400
P51 F51 0.0800
P51 F52 0.0800
P51 F53 0.0800
P51 F54 0.0800
P51 F55 0.0800
P51 F56 0.0800
S21A C21A 0.0400
S21A C24A 0.0400
N21A C25A 0.0400
N21A C28A 0.0400
N22A C26A 0.0400
N22A C27A 0.0400
C21A C22A 0.0400
C22A C23A 0.0400
C23A C24A 0.0400
C24A C25A 0.0400
C25A C26A 0.0400
C27A C28A 0.0400
C27A C32A 0.0400
C28A C29A 0.0400
C29A C30A 0.0400
C30A C31A 0.0400
C30A C33A 0.0400
C31A C32A 0.0400
C31A C34A 0.0400
S1A C1A 0.0400
S1A C4A 0.0400
N1A C5A 0.0400
N1A C8A 0.0400
N2A C6A 0.0400
N2A C7A 0.0400
C1A C2A 0.0400
C2A C3A 0.0400
C3A C4A 0.0400
C4A C5A 0.0400
C5A C6A 0.0400
C7A C8A 0.0400
C7A C12A 0.0400
C8A C9A 0.0400
C9A C10A 0.0400
C10A C11A 0.0400
C10A C13A 0.0400
C11A C12A 0.0400
C11A C14A 0.0400

####################################################################### 
# 
# 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_Ir_L8
_database_code_depnum_ccdc_archive 'CCDC 2270409'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;

#2022ncs0419r3_dls1b

_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
pnh@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H18 Cl4 Ir N6 S2, F6 P, 0.667[C2H3N]'
_chemical_formula_sum            'C35.33 H20 Cl4 F6 Ir N6.67 P S2'
_chemical_formula_weight         1081.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H18Cl4IrN6S2PF6
_chemical_oxdiff_usercomment     'SAF061 (DLS)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.8933 7.6170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0853 0.0888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1048 0.1164 '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                   14.0214(4)
_cell_length_b                   20.3990(8)
_cell_length_c                   20.6263(4)
_cell_angle_alpha                74.988(2)
_cell_angle_beta                 78.654(2)
_cell_angle_gamma                87.905(3)
_cell_volume                     5586.2(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    24283
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      36.1950
_cell_measurement_theta_min      1.5510
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3148
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of MeCN and ether'
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            175892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.573
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00   0.00   0.00    --   900
  2  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 240.00  850
  3  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 120.00  850
  4  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00   0.00  850
  5  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00  60.00  850
  6  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 180.00  850
  7  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 300.00  850
  8  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00  90.00  850
  9  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 210.00  850
 10  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 330.00  850
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364311000
_diffrn_orient_matrix_UB_12      0.0152989000
_diffrn_orient_matrix_UB_13      -0.0164127000
_diffrn_orient_matrix_UB_21      -0.0248227000
_diffrn_orient_matrix_UB_22      -0.0305757000
_diffrn_orient_matrix_UB_23      0.0092974000
_diffrn_orient_matrix_UB_31      -0.0238395000
_diffrn_orient_matrix_UB_32      0.0073399000
_diffrn_orient_matrix_UB_33      0.0297770000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11600
_reflns_number_total             25612
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.703
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1911
_refine_ls_number_reflns         25612
_refine_ls_number_restraints     5870
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1339
_refine_ls_restrained_S_all      1.438
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3724
_refine_ls_wR_factor_ref         0.4106
_refine_special_details          
'The crystal used was not completely single but could only be suitably integrated as a single component. Ther e is also whole moelcule disorder within the structure that resulted in the use of various restraints (SADI, FLAT, RIGU, SIMU, DELU,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S51-C53 \\sim S51-C54
 with sigma of 0.02
 C53-C52 \\sim C52-C51 \\sim C51-C54
 with sigma of 0.03
 C53-C51 \\sim C52-C54
 with sigma of 0.04
 S51-C52 \\sim S51-C51
 with sigma of 0.04
 S1-C2 \\sim S1-C1
 with sigma of 0.04
 C3-C1 \\sim C2-C4
 with sigma of 0.04
 S1-C3 \\sim S1-C4
 with sigma of 0.02
 C3-C2 \\sim C2-C1 \\sim C1-C4
 with sigma of 0.03
 N91-C92 \\sim N91-C94
 with sigma of 0.04
 C93-C91 \\sim C93-C95 \\sim C92-C94 \\sim C91-C95
 with sigma of 0.04
 N91-C95 \\sim N91-C91
 with sigma of 0.02
 C95-C94 \\sim C94-C93 \\sim C93-C92 \\sim C92-C91
 with sigma of 0.02
 F3-F5 \\sim F4-F2 \\sim F6-F1
 with sigma of 0.05
 P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F2 \\sim P1-F1 \\sim P1-F6
 with sigma of 0.02
 F26-F21 \\sim F25-F23 \\sim F22-F24
 with sigma of 0.05
 F3-F4 \\sim F3-F2 \\sim F3-F1 \\sim F3-F6 \\sim F5-F4 \\sim F5-F2 \\sim F5-F1
\\sim F5-F6
 with sigma of 0.04
 F26-F25 \\sim F26-F23 \\sim F26-F24 \\sim F26-F22 \\sim F21-F25 \\sim F21-F23
\\sim F21-F24 \\sim F21-F22
 with sigma of 0.04
 N141-C121 \\sim N241-C221
 with sigma of 0.04
 C143-C144 \\sim C243-C244
 with sigma of 0.02
 Ir3-C145 \\sim Ir4-C245
 with sigma of 0.04
 Cl10-C110 \\sim Cl20-C210
 with sigma of 0.02
 C124-N121 \\sim C224-N221
 with sigma of 0.04
 C147-C148 \\sim C247-C248
 with sigma of 0.02
 C131-C132 \\sim C231-C232
 with sigma of 0.02
 Cl10-C111 \\sim Cl20-C211
 with sigma of 0.04
 C149-C147 \\sim C249-C247
 with sigma of 0.04
 C107-C111 \\sim C207-C211
 with sigma of 0.04
 Ir3-C121 \\sim Ir4-C221
 with sigma of 0.02
 N141-C145 \\sim N241-C245
 with sigma of 0.02
 C121-C122 \\sim C221-C222
 with sigma of 0.02
 C128-C127 \\sim C228-C227
 with sigma of 0.02
 Ir3-C104 \\sim Ir4-C204
 with sigma of 0.04
 Cl3-C108 \\sim Cl7-C208
 with sigma of 0.04
 N122-C132 \\sim N222-C232
 with sigma of 0.04
 C121-C123 \\sim C221-C223
 with sigma of 0.04
 C126-N121 \\sim C226-N221
 with sigma of 0.04
 C112-C105 \\sim C212-C205
 with sigma of 0.04
 C149-C148 \\sim C249-C248
 with sigma of 0.02
 S121-C123 \\sim S221-C223
 with sigma of 0.02
 C124-C121 \\sim C224-C221
 with sigma of 0.02
 C101-C104 \\sim C201-C204
 with sigma of 0.02
 C112-N101 \\sim C212-N201
 with sigma of 0.02
 Ir3-C125 \\sim Ir4-C225
 with sigma of 0.04
 N142-C121 \\sim N242-C221
 with sigma of 0.04
 S101-C105 \\sim S201-C205
 with sigma of 0.04
 N142-N121 \\sim N242-N221
 with sigma of 0.04
 Cl4-C130 \\sim Cl6-C230
 with sigma of 0.04
 N141-N121 \\sim N241-N221
 with sigma of 0.04
 C142-C144 \\sim C242-C244
 with sigma of 0.04
 C145-C141 \\sim C245-C241
 with sigma of 0.04
 C146-C148 \\sim C246-C248
 with sigma of 0.04
 C101-C103 \\sim C201-C203
 with sigma of 0.04
 N102-C108 \\sim N202-C208
 with sigma of 0.04
 C108-C112 \\sim C208-C212
 with sigma of 0.04
 Ir3-N141 \\sim Ir4-N241
 with sigma of 0.02
 Ir3-N121 \\sim Ir4-N221
 with sigma of 0.02
 S101-C104 \\sim S201-C204
 with sigma of 0.02
 Cl12-C130 \\sim Cl5-C230
 with sigma of 0.02
 N142-C146 \\sim N242-C246
 with sigma of 0.02
 N122-C127 \\sim N222-C227
 with sigma of 0.02
 C142-C141 \\sim C242-C241
 with sigma of 0.02
 C145-C146 \\sim C245-C246
 with sigma of 0.02
 C102-C103 \\sim C202-C203
 with sigma of 0.02
 C107-C112 \\sim C207-C212
 with sigma of 0.02
 C110-C109 \\sim C210-C209
 with sigma of 0.02
 C105-C104 \\sim C205-C204
 with sigma of 0.02
 C127-C132 \\sim C227-C232
 with sigma of 0.02
 Ir3-C141 \\sim Ir4-C241
 with sigma of 0.04
 Ir3-C112 \\sim Ir4-C212
 with sigma of 0.04
 Ir3-C132 \\sim Ir4-C232
 with sigma of 0.04
 S101-C102 \\sim S201-C202
 with sigma of 0.04
 S121-C125 \\sim S221-C225
 with sigma of 0.04
 Cl12-C131 \\sim Cl5-C231
 with sigma of 0.04
 N141-N142 \\sim N241-N242
 with sigma of 0.04
 N141-C101 \\sim N241-C201
 with sigma of 0.04
 N142-C101 \\sim N242-C201
 with sigma of 0.04
 N122-C125 \\sim N222-C225
 with sigma of 0.04
 C131-C129 \\sim C231-C229
 with sigma of 0.04
 C124-C126 \\sim C224-C226
 with sigma of 0.04
 C145-C147 \\sim C245-C247
 with sigma of 0.04
 C121-N121 \\sim C221-N221
 with sigma of 0.04
 C146-C150 \\sim C246-C250
 with sigma of 0.04
 C141-C143 \\sim C241-C243
 with sigma of 0.04
 C101-N121 \\sim C201-N221
 with sigma of 0.04
 C130-C132 \\sim C230-C232
 with sigma of 0.04
 N102-C105 \\sim N202-C205
 with sigma of 0.04
 C106-N101 \\sim C206-N201
 with sigma of 0.04
 C107-N101 \\sim C207-N201
 with sigma of 0.04
 C103-C104 \\sim C203-C204
 with sigma of 0.04
 C128-C132 \\sim C228-C232
 with sigma of 0.04
 C127-N121 \\sim C227-N221
 with sigma of 0.04
 C125-N121 \\sim C225-N221
 with sigma of 0.02
 N102-C106 \\sim N202-C206
 with sigma of 0.02
 Ir3-N142 \\sim Ir4-N242
 with sigma of 0.02
 Ir3-C101 \\sim Ir4-C201
 with sigma of 0.02
 Ir3-N101 \\sim Ir4-N201
 with sigma of 0.02
 S101-C103 \\sim S201-C203
 with sigma of 0.02
 S121-C124 \\sim S221-C224
 with sigma of 0.02
 Cl3-C109 \\sim Cl7-C209
 with sigma of 0.02
 Cl4-C129 \\sim Cl6-C229
 with sigma of 0.02
 N141-C141 \\sim N241-C241
 with sigma of 0.02
 N142-C150 \\sim N242-C250
 with sigma of 0.02
 N122-C126 \\sim N222-C226
 with sigma of 0.02
 C131-C130 \\sim C231-C230
 with sigma of 0.02
 C142-C143 \\sim C242-C243
 with sigma of 0.02
 C124-C125 \\sim C224-C225
 with sigma of 0.02
 C145-C144 \\sim C245-C244
 with sigma of 0.02
 C149-C150 \\sim C249-C250
 with sigma of 0.02
 C146-C147 \\sim C246-C247
 with sigma of 0.02
 C126-C125 \\sim C226-C225
 with sigma of 0.02
 C102-C101 \\sim C202-C201
 with sigma of 0.02
 C123-C122 \\sim C223-C222
 with sigma of 0.02
 N102-C107 \\sim N202-C207
 with sigma of 0.02
 C107-C108 \\sim C207-C208
 with sigma of 0.02
 C108-C109 \\sim C208-C209
 with sigma of 0.02
 C110-C111 \\sim C210-C211
 with sigma of 0.02
 C112-C111 \\sim C212-C211
 with sigma of 0.02
 C105-C106 \\sim C205-C206
 with sigma of 0.02
 C105-N101 \\sim C205-N201
 with sigma of 0.02
 C128-C129 \\sim C228-C229
 with sigma of 0.02
 N121-C132 \\sim N221-C232
 with sigma of 0.02
 Ir3-C124 \\sim Ir4-C224
 with sigma of 0.04
 Ir3-C146 \\sim Ir4-C246
 with sigma of 0.04
 Ir3-C102 \\sim Ir4-C202
 with sigma of 0.04
 Ir3-C150 \\sim Ir4-C250
 with sigma of 0.04
 Ir3-C105 \\sim Ir4-C205
 with sigma of 0.04
 Ir3-C122 \\sim Ir4-C222
 with sigma of 0.04
 Cl10-C109 \\sim Cl20-C209
 with sigma of 0.04
 S101-C101 \\sim S201-C201
 with sigma of 0.04
 S121-C121 \\sim S221-C221
 with sigma of 0.04
 S121-C122 \\sim S221-C222
 with sigma of 0.04
 Cl3-C110 \\sim Cl7-C210
 with sigma of 0.04
 Cl12-C129 \\sim Cl5-C229
 with sigma of 0.04
 Cl4-C128 \\sim Cl6-C228
 with sigma of 0.04
 N141-C142 \\sim N241-C242
 with sigma of 0.04
 N141-C146 \\sim N241-C246
 with sigma of 0.04
 N141-C144 \\sim N241-C244
 with sigma of 0.04
 N141-N101 \\sim N241-N201
 with sigma of 0.04
 N142-C145 \\sim N242-C245
 with sigma of 0.04
 N142-C149 \\sim N242-C249
 with sigma of 0.04
 N142-C147 \\sim N242-C247
 with sigma of 0.04
 N142-N101 \\sim N242-N201
 with sigma of 0.04
 N122-C128 \\sim N222-C228
 with sigma of 0.04
 C131-C127 \\sim C231-C227
 with sigma of 0.04
 C131-N121 \\sim C231-N221
 with sigma of 0.04
 C124-C123 \\sim C224-C223
 with sigma of 0.04
 C124-C122 \\sim C224-C222
 with sigma of 0.04
 C145-C143 \\sim C245-C243
 with sigma of 0.04
 C121-C101 \\sim C221-C201
 with sigma of 0.04
 C121-C125 \\sim C221-C225
 with sigma of 0.04
 C121-N101 \\sim C221-N201
 with sigma of 0.04
 C146-C144 \\sim C246-C244
 with sigma of 0.04
 C126-C127 \\sim C226-C227
 with sigma of 0.04
 C102-C104 \\sim C202-C204
 with sigma of 0.04
 C101-C105 \\sim C201-C205
 with sigma of 0.04
 C101-N101 \\sim C201-N201
 with sigma of 0.04
 C125-C132 \\sim C225-C232
 with sigma of 0.04
 C150-C148 \\sim C250-C248
 with sigma of 0.04
 C130-C128 \\sim C230-C228
 with sigma of 0.04
 N102-C112 \\sim N202-C212
 with sigma of 0.04
 C107-C106 \\sim C207-C206
 with sigma of 0.04
 C107-C109 \\sim C207-C209
 with sigma of 0.04
 C108-C110 \\sim C208-C210
 with sigma of 0.04
 C110-C112 \\sim C210-C212
 with sigma of 0.04
 C106-C104 \\sim C206-C204
 with sigma of 0.04
 C111-C109 \\sim C211-C209
 with sigma of 0.04
 C111-N101 \\sim C211-N201
 with sigma of 0.04
 C104-N101 \\sim C204-N201
 with sigma of 0.04
 C127-C129 \\sim C227-C229
 with sigma of 0.04
 N121-N101 \\sim N221-N201
 with sigma of 0.04
 C130-C129 \\sim C230-C229
 with sigma of 0.02
 P21-F26 \\sim P21B-F26B
 with sigma of 0.02
 P21-F25 \\sim P21B-F25B
 with sigma of 0.02
 P21-F21 \\sim P21B-F21B
 with sigma of 0.02
 P21-F23 \\sim P21B-F23B
 with sigma of 0.02
 P21-F24 \\sim P21B-F24B
 with sigma of 0.02
 P21-F22 \\sim P21B-F22B
 with sigma of 0.02
 F26-F25 \\sim F26B-F25B
 with sigma of 0.04
 F26-F21 \\sim F26B-F21B
 with sigma of 0.04
 F26-F23 \\sim F26B-F23B
 with sigma of 0.04
 F26-F24 \\sim F26B-F24B
 with sigma of 0.04
 F26-F22 \\sim F26B-F22B
 with sigma of 0.04
 F25-F21 \\sim F25B-F21B
 with sigma of 0.04
 F25-F23 \\sim F25B-F23B
 with sigma of 0.04
 F25-F24 \\sim F25B-F24B
 with sigma of 0.04
 F25-F22 \\sim F25B-F22B
 with sigma of 0.04
 F21-F23 \\sim F21B-F23B
 with sigma of 0.04
 F21-F24 \\sim F21B-F24B
 with sigma of 0.04
 F21-F22 \\sim F21B-F22B
 with sigma of 0.04
 F23-F24 \\sim F23B-F24B
 with sigma of 0.04
 F23-F22 \\sim F23B-F22B
 with sigma of 0.04
 F24-F22 \\sim F24B-F22B
 with sigma of 0.04
 F26-F25 \\sim F26-F23 \\sim F26-F24 \\sim F26-F22 \\sim F25-F21 \\sim F25-F24
\\sim F25-F22 \\sim F21-F23
 \\sim F21-F24 \\sim F21-F22 \\sim F23-F24 \\sim F23-F22 \\sim F24-F22
 with sigma of 0.04
 P21-F26 \\sim P21-F25 \\sim P21-F21 \\sim P21-F23 \\sim P21-F24 \\sim P21-F22
 with sigma of 0.02
 F26B-F25B \\sim F26B-F23B \\sim F26B-F24B \\sim F26B-F22B \\sim F25B-F21B
\\sim F25B-F24B \\sim F25B-
 F22B \\sim F21B-F23B \\sim F21B-F24B \\sim F21B-F22B \\sim F23B-F24B \\sim
F23B-F22B \\sim F24B-F22B
 with sigma of 0.04
 P21B-F26B \\sim P21B-F25B \\sim P21B-F21B \\sim P21B-F23B \\sim P21B-F24B
\\sim P21B-F22B
 with sigma of 0.02
3. Restrained planarity
 S71, C71, C72, C73, C74
 with sigma of 0.02
 Cl71, Cl72, N71, N72, C75, C76, C77, C78, C79, C80, C81, C82
 with sigma of 0.05
 S51, C51, C52, C53, C54
 with sigma of 0.02
 Cl51, Cl52, N51, N52, C55, C56, C57, C58, C59, C60, C61, C62
 with sigma of 0.05
 N92, C96, C97, C98, C99, C100
 with sigma of 0.02
 N91, C91, C92, C93, C94, C95
 with sigma of 0.02
 S1, C1, C2, C3, C4
 with sigma of 0.02
 Cl1, Cl2, N1, N2, C5, C6, C7, C8, C9, C10, C11, C12
 with sigma of 0.05
 S21, C21, C22, C23, C24
 with sigma of 0.02
 Cl21, Cl22, N21, N22, C25, C26, C27, C28, C29, C30, C31, C32
 with sigma of 0.05
 N42, C46, C47, C48, C49, C50
 with sigma of 0.02
 N41, C41, C42, C43, C44, C45
 with sigma of 0.02
 S121, C121, C122, C123, C124
 with sigma of 0.02
 Cl4, Cl12, N121, N122, C125, C126, C127, C128, C129, C130, C131, C132
 with sigma of 0.05
 S101, C101, C102, C103, C104
 with sigma of 0.02
 Cl3, Cl10, N101, N102, C105, C106, C107, C108, C109, C110, C111, C112
 with sigma of 0.05
 N142, C146, C147, C148, C149, C150
 with sigma of 0.02
 N141, C141, C142, C143, C144, C145
 with sigma of 0.02
 S221, C221, C222, C223, C224
 with sigma of 0.02
 Cl5, Cl6, N221, N222, C225, C226, C227, C228, C229, C230, C231, C232
 with sigma of 0.05
 N242, C246, C247, C248, C249, C250
 with sigma of 0.02
 N241, C241, C242, C243, C244, C245
 with sigma of 0.02
 Cl7, Cl20, N201, N202, C205, C206, C207, C208, C209, C210, C211, C212
 with sigma of 0.05
 S201, C201, C202, C203, C204
 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Ir4)=Sof(Cl5)=Sof(Cl6)=Sof(Cl7)=Sof(Cl20)=Sof(S201)=Sof(S221)=Sof(N201)=
 Sof(N202)=Sof(N221)=Sof(N222)=Sof(N241)=Sof(N242)=Sof(C201)=Sof(C202)=
 Sof(H202)=Sof(C203)=Sof(H203)=Sof(C204)=Sof(C205)=Sof(C206)=Sof(H206)=
 Sof(C207)=Sof(C208)=Sof(H208)=Sof(C209)=Sof(C210)=Sof(C211)=Sof(H211)=
 Sof(C212)=Sof(C221)=Sof(C222)=Sof(H222)=Sof(C223)=Sof(H223)=Sof(C224)=
 Sof(C225)=Sof(C226)=Sof(H226)=Sof(C227)=Sof(C228)=Sof(H228)=Sof(C229)=
 Sof(C230)=Sof(C231)=Sof(H231)=Sof(C232)=Sof(C241)=Sof(H241)=Sof(C242)=
 Sof(H242)=Sof(C243)=Sof(H243)=Sof(C244)=Sof(H244)=Sof(C245)=Sof(C246)=
 Sof(C247)=Sof(H247)=Sof(C248)=Sof(H248)=Sof(C249)=Sof(H249)=Sof(C250)=
 Sof(H250)=1-FVAR(1)
 Sof(Ir3)=Sof(Cl3)=Sof(Cl4)=Sof(Cl10)=Sof(Cl12)=Sof(S101)=Sof(S121)=Sof(N101)=
 Sof(N102)=Sof(N121)=Sof(N122)=Sof(N141)=Sof(N142)=Sof(C101)=Sof(C102)=
 Sof(H102)=Sof(C103)=Sof(H103)=Sof(C104)=Sof(C105)=Sof(C106)=Sof(H106)=
 Sof(C107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(C110)=Sof(C111)=Sof(H111)=
 Sof(C112)=Sof(C121)=Sof(C122)=Sof(H122)=Sof(C123)=Sof(H123)=Sof(C124)=
 Sof(C125)=Sof(C126)=Sof(H126)=Sof(C127)=Sof(C128)=Sof(H128)=Sof(C129)=
 Sof(C130)=Sof(C131)=Sof(H131)=Sof(C132)=Sof(C141)=Sof(H141)=Sof(C142)=
 Sof(H142)=Sof(C143)=Sof(H143)=Sof(C144)=Sof(H144)=Sof(C145)=Sof(C146)=
 Sof(C147)=Sof(H147)=Sof(C148)=Sof(H148)=Sof(C149)=Sof(H149)=Sof(C150)=
 Sof(H150)=FVAR(1)
 Sof(P21B)=Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=Sof(F25B)=Sof(F26B)=1-FVAR(2)
 Sof(P21)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=FVAR(2)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C11(H11), C22(H22), C23(H23), C26(H26),
 C28(H28), C31(H31), C44(H44), C43(H43), C42(H42), C41(H41), C50(H50), C49(H49),
  C48(H48), C47(H47), C52(H52), C53(H53), C56(H56), C58(H58), C61(H61),
 C72(H72), C73(H73), C76(H76), C78(H78), C81(H81), C91(H91), C92(H92), C93(H93),
  C94(H94), C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103),
 C106(H106), C108(H108), C111(H111), C122(H122), C123(H123), C126(H126),
 C128(H128), C131(H131), C141(H141), C142(H142), C143(H143), C144(H144),
 C147(H147), C148(H148), C149(H149), C150(H150), C202(H202), C203(H203),
 C206(H206), C208(H208), C211(H211), C222(H222), C223(H223), C226(H226),
 C228(H228), C231(H231), C241(H241), C242(H242), C243(H243), C244(H244),
 C247(H247), C248(H248), C249(H249), C250(H250)
8.b Fitted hexagon refined as free rotating group:
 C45(C44,C43,C42,C41,N41), C46(N42,C50,C49,C48,C47), C96(C97,C98,C99,C100,N92)
;
_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
Ir1 Ir 0.31001(5) 0.76931(5) 0.63265(4) 0.1395(4) Uani 1 1 d . U . . .
Cl1 Cl -0.1976(4) 0.6973(4) 0.8174(3) 0.176(2) Uani 1 1 d . U . . .
Cl2 Cl -0.0655(4) 0.8309(4) 0.7661(3) 0.186(3) Uani 1 1 d . U . . .
Cl21 Cl 0.6120(6) 0.9844(4) 0.3160(3) 0.209(3) Uani 1 1 d . U . . .
Cl22 Cl 0.4269(6) 0.8881(6) 0.3481(3) 0.294(6) Uani 1 1 d . U . . .
S1 S 0.4115(4) 0.5620(4) 0.6235(3) 0.163(2) Uani 1 1 d D U . . .
S21 S 0.4457(5) 0.8137(4) 0.7951(3) 0.180(3) Uani 1 1 d . U . . .
N1 N 0.2092(10) 0.6885(9) 0.6795(4) 0.129(3) Uani 1 1 d . U . . .
N2 N 0.0877(11) 0.5731(10) 0.7264(5) 0.137(4) Uani 1 1 d . U . . .
N21 N 0.4248(10) 0.8378(6) 0.5967(7) 0.156(4) Uani 1 1 d . U . . .
N22 N 0.5905(11) 0.9234(7) 0.5716(10) 0.157(5) Uani 1 1 d . U . . .
C1 C 0.3908(12) 0.6890(11) 0.6294(8) 0.151(4) Uani 1 1 d D U . . .
C2 C 0.4880(12) 0.6844(12) 0.5914(7) 0.160(4) Uani 1 1 d D U . . .
H2 H 0.534153 0.720596 0.572640 0.192 Uiso 1 1 calc R U . . .
C3 C 0.5021(13) 0.6168(12) 0.5871(7) 0.167(5) Uani 1 1 d D U . . .
H3 H 0.561920 0.603255 0.563903 0.201 Uiso 1 1 calc R U . . .
C4 C 0.3463(12) 0.6241(10) 0.6478(8) 0.153(4) Uani 1 1 d D U . . .
C5 C 0.2388(13) 0.6307(12) 0.6724(5) 0.132(4) Uani 1 1 d . U . . .
C6 C 0.1808(14) 0.5705(11) 0.6950(6) 0.133(4) Uani 1 1 d . U . . .
H6 H 0.207532 0.528836 0.688051 0.160 Uiso 1 1 calc R U . . .
C7 C 0.0569(13) 0.6307(12) 0.7340(5) 0.132(4) Uani 1 1 d . U . . .
C8 C -0.0410(12) 0.6385(12) 0.7670(5) 0.140(4) Uani 1 1 d . U . . .
H8 H -0.081381 0.598932 0.782493 0.168 Uiso 1 1 calc R U . . .
C9 C -0.0802(13) 0.6946(14) 0.7777(5) 0.152(5) Uani 1 1 d . U . . .
C10 C -0.0241(13) 0.7570(12) 0.7556(5) 0.151(5) Uani 1 1 d . U . . .
C11 C 0.0770(13) 0.7579(12) 0.7212(5) 0.149(5) Uani 1 1 d . U . . .
H11 H 0.115765 0.798297 0.706134 0.179 Uiso 1 1 calc R U . . .
C12 C 0.1162(12) 0.6917(11) 0.7110(5) 0.140(4) Uani 1 1 d . U . . .
C21 C 0.3458(12) 0.7679(10) 0.7197(9) 0.161(5) Uani 1 1 d . U . . .
C22 C 0.3109(14) 0.7322(10) 0.7912(9) 0.161(7) Uani 1 1 d . U . . .
H22 H 0.260588 0.698652 0.805416 0.193 Uiso 1 1 calc R U . . .
C23 C 0.3581(13) 0.7520(10) 0.8367(10) 0.163(7) Uani 1 1 d . U . . .
H23 H 0.343722 0.733654 0.884866 0.195 Uiso 1 1 calc R U . . .
C24 C 0.4224(13) 0.8158(10) 0.7133(10) 0.156(6) Uani 1 1 d . U . . .
C25 C 0.4647(11) 0.8459(7) 0.6536(10) 0.159(6) Uani 1 1 d . U . . .
C26 C 0.5542(12) 0.8931(8) 0.6354(12) 0.161(6) Uani 1 1 d . U . . .
H26 H 0.583481 0.900338 0.670767 0.193 Uiso 1 1 calc R U . . .
C27 C 0.5531(13) 0.9154(7) 0.5197(11) 0.158(6) Uani 1 1 d . U . . .
C28 C 0.5939(15) 0.9478(8) 0.4561(12) 0.178(7) Uani 1 1 d . U . . .
H28 H 0.649345 0.976380 0.447789 0.214 Uiso 1 1 calc R U . . .
C29 C 0.5567(16) 0.9398(8) 0.4052(12) 0.180(7) Uani 1 1 d . U . . .
C30 C 0.4775(15) 0.9001(8) 0.4117(10) 0.177(7) Uani 1 1 d . U . . .
C31 C 0.4312(14) 0.8646(8) 0.4772(10) 0.172(7) Uani 1 1 d . U . . .
H31 H 0.375823 0.836405 0.483606 0.206 Uiso 1 1 calc R U . . .
C32 C 0.4678(13) 0.8717(7) 0.5313(10) 0.163(6) Uani 1 1 d . U . . .
C45 C 0.1790(12) 0.8678(7) 0.5681(6) 0.147(4) Uani 1 1 d G U . . .
C44 C 0.1279(14) 0.9276(9) 0.5519(8) 0.211(8) Uani 1 1 d G U . . .
H44 H 0.097871 0.937497 0.513050 0.253 Uiso 1 1 calc R U . . .
C43 C 0.1206(14) 0.9730(7) 0.5926(11) 0.228(9) Uani 1 1 d G U . . .
H43 H 0.085678 1.013829 0.581554 0.273 Uiso 1 1 calc R U . . .
C42 C 0.1645(15) 0.9585(8) 0.6494(9) 0.197(8) Uani 1 1 d G U . . .
H42 H 0.159579 0.989515 0.677248 0.236 Uiso 1 1 calc R U . . .
C41 C 0.2157(12) 0.8987(9) 0.6656(6) 0.185(6) Uani 1 1 d G U . . .
H41 H 0.245672 0.888869 0.704438 0.222 Uiso 1 1 calc R U . . .
N41 N 0.2229(9) 0.8534(6) 0.6249(7) 0.147(3) Uani 1 1 d G U . . .
C46 C 0.1902(11) 0.8278(7) 0.5265(7) 0.154(5) Uani 1 1 d G U . . .
N42 N 0.2522(9) 0.7738(7) 0.5428(5) 0.139(4) Uani 1 1 d G U . . .
C50 C 0.2728(9) 0.7290(7) 0.5016(7) 0.160(5) Uani 1 1 d G U . . .
H50 H 0.315194 0.692156 0.512721 0.192 Uiso 1 1 calc R U . . .
C49 C 0.2314(11) 0.7380(8) 0.4440(6) 0.164(6) Uani 1 1 d G U . . .
H49 H 0.245446 0.707387 0.415791 0.197 Uiso 1 1 calc R U . . .
C48 C 0.1694(10) 0.7919(9) 0.4277(6) 0.173(7) Uani 1 1 d G U . . .
H48 H 0.141037 0.798128 0.388314 0.208 Uiso 1 1 calc R U . . .
C47 C 0.1488(10) 0.8368(7) 0.4689(7) 0.166(6) Uani 1 1 d G U . . .
H47 H 0.106373 0.873638 0.457768 0.199 Uiso 1 1 calc R U . . .
Ir2 Ir 0.17970(5) 0.22579(5) 0.93414(4) 0.1311(4) Uani 1 1 d . U . . .
Cl51 Cl 0.5912(4) 0.3993(4) 0.9984(3) 0.171(2) Uani 1 1 d . U . . .
Cl52 Cl 0.4332(3) 0.2920(3) 1.0950(2) 0.1498(19) Uani 1 1 d . U . . .
Cl71 Cl -0.0129(7) -0.0596(4) 0.8401(4) 0.215(3) Uani 1 1 d . U . . .
Cl72 Cl 0.1925(8) 0.0013(5) 0.8150(5) 0.304(7) Uani 1 1 d . U . . .
S51 S 0.1456(5) 0.3551(4) 0.7302(3) 0.168(2) Uani 1 1 d D U . . .
S71 S -0.0670(4) 0.2803(4) 1.0814(3) 0.158(2) Uani 1 1 d . U . . .
N51 N 0.2735(9) 0.3112(6) 0.8938(7) 0.128(3) Uani 1 1 d . U . . .
N52 N 0.4154(12) 0.4087(7) 0.8046(8) 0.157(5) Uani 1 1 d . U . . .
N71 N 0.0632(12) 0.1543(7) 0.9731(7) 0.153(4) Uani 1 1 d . U . . .
N72 N -0.1217(15) 0.0986(10) 0.9952(10) 0.205(7) Uani 1 1 d . U . . .
N91 N 0.2522(10) 0.1624(8) 1.0150(7) 0.145(4) Uani 1 1 d D U . . .
C51 C 0.1261(12) 0.2738(9) 0.8553(9) 0.151(4) Uani 1 1 d D U . . .
C52 C 0.0501(13) 0.2612(9) 0.8276(9) 0.160(6) Uani 1 1 d D U . . .
H52 H 0.001741 0.227901 0.852722 0.192 Uiso 1 1 calc R U . . .
C53 C 0.0461(15) 0.2964(10) 0.7652(10) 0.185(7) Uani 1 1 d D U . . .
H53 H -0.003786 0.291235 0.741639 0.222 Uiso 1 1 calc R U . . .
C54 C 0.1850(13) 0.3229(9) 0.8101(8) 0.136(4) Uani 1 1 d D U . . .
C55 C 0.2714(12) 0.3396(8) 0.8254(9) 0.140(5) Uani 1 1 d . U . . .
C56 C 0.3347(14) 0.3819(8) 0.7883(9) 0.161(6) Uani 1 1 d . U . . .
H56 H 0.327088 0.398526 0.742149 0.193 Uiso 1 1 calc R U . . .
C57 C 0.4148(11) 0.3785(6) 0.8743(9) 0.142(5) Uani 1 1 d . U . . .
C58 C 0.4901(11) 0.3985(6) 0.9011(10) 0.149(5) Uani 1 1 d . U . . .
H58 H 0.537049 0.430705 0.871498 0.179 Uiso 1 1 calc R U . . .
C59 C 0.4992(11) 0.3736(7) 0.9684(10) 0.152(5) Uani 1 1 d . U . . .
C60 C 0.4287(10) 0.3281(6) 1.0061(8) 0.138(5) Uani 1 1 d . U . . .
C61 C 0.3520(10) 0.3046(6) 0.9860(8) 0.138(5) Uani 1 1 d . U . . .
H61 H 0.306288 0.272363 1.016895 0.165 Uiso 1 1 calc R U . . .
C62 C 0.3445(10) 0.3322(6) 0.9137(9) 0.135(5) Uani 1 1 d . U . . .
C71 C 0.0920(11) 0.2727(10) 0.9935(8) 0.132(4) Uani 1 1 d . U . . .
C72 C 0.0935(12) 0.3382(11) 1.0111(8) 0.142(5) Uani 1 1 d . U . . .
H72 H 0.144620 0.371021 0.992696 0.170 Uiso 1 1 calc R U . . .
C73 C 0.0122(12) 0.3456(11) 1.0571(7) 0.144(4) Uani 1 1 d . U . . .
H73 H 0.001322 0.384860 1.074022 0.173 Uiso 1 1 calc R U . . .
C74 C 0.0058(11) 0.2371(11) 1.0300(8) 0.141(4) Uani 1 1 d . U . . .
C75 C -0.0117(14) 0.1761(9) 1.0150(8) 0.154(5) Uani 1 1 d . U . . .
C76 C -0.1095(18) 0.1476(12) 1.0274(12) 0.202(8) Uani 1 1 d . U . . .
H76 H -0.162343 0.162331 1.056470 0.243 Uiso 1 1 calc R U . . .
C77 C -0.049(2) 0.0801(10) 0.9563(11) 0.184(7) Uani 1 1 d . U . . .
C78 C -0.070(2) 0.0252(10) 0.9229(11) 0.198(7) Uani 1 1 d . U . . .
H78 H -0.134346 0.007169 0.931431 0.238 Uiso 1 1 calc R U . . .
C79 C 0.007(2) 0.0010(10) 0.8782(12) 0.201(7) Uani 1 1 d . U . . .
C80 C 0.109(2) 0.0283(10) 0.8635(9) 0.205(8) Uani 1 1 d . U . . .
C81 C 0.1175(18) 0.0788(9) 0.8983(9) 0.191(8) Uani 1 1 d . U . . .
H81 H 0.180116 0.098672 0.891632 0.229 Uiso 1 1 calc R U . . .
C82 C 0.0441(16) 0.1015(8) 0.9404(8) 0.161(5) Uani 1 1 d . U . . .
C91 C 0.2243(12) 0.1628(9) 1.0803(8) 0.145(5) Uani 1 1 d D U . . .
H91 H 0.167980 0.186770 1.094474 0.174 Uiso 1 1 calc R U . . .
C92 C 0.2787(14) 0.1278(10) 1.1280(10) 0.190(8) Uani 1 1 d D U . . .
H92 H 0.260540 0.127431 1.174941 0.228 Uiso 1 1 calc R U . . .
C93 C 0.3613(16) 0.0931(12) 1.1043(10) 0.221(10) Uani 1 1 d D U . . .
H93 H 0.399781 0.068564 1.135321 0.265 Uiso 1 1 calc R U . . .
C94 C 0.3866(16) 0.0950(11) 1.0346(10) 0.187(7) Uani 1 1 d D U . . .
H94 H 0.442458 0.071890 1.018155 0.224 Uiso 1 1 calc R U . . .
C95 C 0.3293(13) 0.1310(9) 0.9893(10) 0.146(5) Uani 1 1 d D U . . .
C96 C 0.3467(11) 0.1361(8) 0.9177(5) 0.161(5) Uani 1 1 d G U . . .
C97 C 0.4242(10) 0.1024(8) 0.8878(7) 0.177(7) Uani 1 1 d G U . . .
H97 H 0.464709 0.074663 0.915290 0.212 Uiso 1 1 calc R U . . .
C98 C 0.4423(9) 0.1094(7) 0.8176(8) 0.161(6) Uani 1 1 d G U . . .
H98 H 0.495232 0.086422 0.797123 0.193 Uiso 1 1 calc R U . . .
C99 C 0.3830(10) 0.1500(8) 0.7773(5) 0.154(6) Uani 1 1 d G U . . .
H99 H 0.395403 0.154801 0.729360 0.184 Uiso 1 1 calc R U . . .
C100 C 0.3056(9) 0.1837(7) 0.8073(6) 0.152(5) Uani 1 1 d G U . . .
H100 H 0.265050 0.211423 0.779763 0.183 Uiso 1 1 calc R U . . .
N92 N 0.2874(8) 0.1767(7) 0.8775(6) 0.143(3) Uani 1 1 d G U . . .
P1 P 0.2226(8) 0.8685(7) 0.2194(5) 0.251(5) Uani 1 1 d D U . . .
F1 F 0.241(2) 0.9052(15) 0.2748(12) 0.366(11) Uani 1 1 d D U . . .
F2 F 0.2634(19) 0.8005(13) 0.2599(15) 0.356(11) Uani 1 1 d D U . . .
F3 F 0.1177(14) 0.8472(13) 0.2630(13) 0.349(10) Uani 1 1 d D U . . .
F4 F 0.1857(18) 0.9410(11) 0.1855(13) 0.318(9) Uani 1 1 d D U . . .
F5 F 0.3261(14) 0.8925(13) 0.1733(13) 0.348(10) Uani 1 1 d D U . . .
F6 F 0.2031(18) 0.8345(14) 0.1619(11) 0.317(10) Uani 1 1 d D U . . .
P11 P 0.7854(3) 0.4700(3) 0.1003(2) 0.1298(16) Uani 1 1 d . U . . .
F11 F 0.8002(7) 0.5244(7) 0.1413(6) 0.156(3) Uani 1 1 d . U . . .
F12 F 0.8406(7) 0.4130(6) 0.1492(5) 0.146(3) Uani 1 1 d . U . . .
F13 F 0.6842(7) 0.4472(8) 0.1481(6) 0.174(4) Uani 1 1 d . U . . .
F14 F 0.7341(7) 0.5261(7) 0.0513(6) 0.158(3) Uani 1 1 d . U . . .
F15 F 0.8874(6) 0.4939(6) 0.0495(5) 0.137(3) Uani 1 1 d . U . . .
F16 F 0.7736(7) 0.4199(6) 0.0573(5) 0.146(3) Uani 1 1 d . U . . .
Ir3 Ir 0.2189(2) 0.5353(2) 0.30739(15) 0.1424(17) Uani 0.511(19) 1 d D U P A 1
Cl3 Cl 0.3776(14) 0.8074(9) -0.0118(8) 0.142(4) Uani 0.511(19) 1 d D U P A 1
Cl4 Cl 0.1363(19) 0.1653(11) 0.4057(11) 0.226(8) Uani 0.511(19) 1 d D U P A 1
Cl10 Cl 0.1964(14) 0.7041(13) 0.0389(10) 0.127(5) Uani 0.511(19) 1 d D U P A 1
Cl12 Cl 0.3231(15) 0.2597(12) 0.3289(12) 0.182(7) Uani 0.511(19) 1 d D U P A 1
S101 S 0.4206(18) 0.5776(17) 0.4357(10) 0.158(5) Uani 0.511(19) 1 d D U P A 1
S121 S -0.0525(12) 0.6068(11) 0.4207(10) 0.152(5) Uani 0.511(19) 1 d D U P A 1
N101 N 0.3125(13) 0.6250(9) 0.2606(10) 0.122(4) Uani 0.511(19) 1 d D U P A 1
N102 N 0.4741(17) 0.7166(13) 0.2163(13) 0.148(6) Uani 0.511(19) 1 d D U P A 1
N121 N 0.1207(14) 0.4576(14) 0.3717(9) 0.149(5) Uani 0.511(19) 1 d D U P A 1
N122 N -0.045(2) 0.376(2) 0.4395(12) 0.163(7) Uani 0.511(19) 1 d D U P A 1
N141 N 0.1474(15) 0.5268(13) 0.2252(10) 0.128(5) Uani 0.511(19) 1 d D U P A 1
N142 N 0.3222(14) 0.4786(12) 0.2484(10) 0.119(4) Uani 0.511(19) 1 d D U P A 1
C101 C 0.2959(17) 0.5328(15) 0.3842(10) 0.146(5) Uani 0.511(19) 1 d D U P A 1
C102 C 0.284(2) 0.485(2) 0.4504(14) 0.154(7) Uani 0.511(19) 1 d D U P A 1
H102 H 0.240992 0.446890 0.468346 0.185 Uiso 0.511(19) 1 calc R U P A 1
C103 C 0.354(3) 0.507(2) 0.4828(17) 0.166(8) Uani 0.511(19) 1 d D U P A 1
H103 H 0.361740 0.484350 0.527689 0.199 Uiso 0.511(19) 1 calc R U P A 1
C104 C 0.361(2) 0.5802(17) 0.3719(13) 0.140(5) Uani 0.511(19) 1 d D U P A 1
C105 C 0.3777(16) 0.6265(13) 0.3046(13) 0.132(6) Uani 0.511(19) 1 d D U P A 1
C106 C 0.4547(17) 0.6708(14) 0.2826(14) 0.139(6) Uani 0.511(19) 1 d D U P A 1
H106 H 0.497609 0.671065 0.312897 0.167 Uiso 0.511(19) 1 calc R U P A 1
C107 C 0.4067(17) 0.7125(12) 0.1751(14) 0.136(6) Uani 0.511(19) 1 d D U P A 1
C108 C 0.4181(18) 0.7535(12) 0.1115(15) 0.149(7) Uani 0.511(19) 1 d D U P A 1
H108 H 0.471743 0.784470 0.095890 0.178 Uiso 0.511(19) 1 calc R U P A 1
C109 C 0.3551(18) 0.7528(12) 0.0675(14) 0.144(7) Uani 0.511(19) 1 d D U P A 1
C110 C 0.2793(17) 0.7080(11) 0.0915(13) 0.128(6) Uani 0.511(19) 1 d D U P A 1
C111 C 0.2617(17) 0.6634(12) 0.1570(13) 0.129(6) Uani 0.511(19) 1 d D U P A 1
H111 H 0.207462 0.632928 0.171432 0.155 Uiso 0.511(19) 1 calc R U P A 1
C112 C 0.3228(15) 0.6648(10) 0.1982(12) 0.124(5) Uani 0.511(19) 1 d D U P A 1
C121 C 0.1202(17) 0.5949(17) 0.3514(12) 0.146(5) Uani 0.511(19) 1 d D U P A 1
C122 C 0.108(2) 0.6533(18) 0.3529(15) 0.148(6) Uani 0.511(19) 1 d D U P A 1
H122 H 0.158239 0.685826 0.330483 0.177 Uiso 0.511(19) 1 calc R U P A 1
C123 C 0.018(3) 0.675(2) 0.3880(16) 0.150(7) Uani 0.511(19) 1 d D U P A 1
H123 H 0.002519 0.719349 0.391564 0.180 Uiso 0.511(19) 1 calc R U P A 1
C124 C 0.0362(17) 0.5535(19) 0.3879(14) 0.139(5) Uani 0.511(19) 1 d D U P A 1
C125 C 0.0346(16) 0.480(2) 0.3983(11) 0.141(5) Uani 0.511(19) 1 d D U P A 1
C126 C -0.0455(18) 0.443(2) 0.4307(12) 0.152(6) Uani 0.511(19) 1 d D U P A 1
H126 H -0.102888 0.464691 0.447544 0.182 Uiso 0.511(19) 1 calc R U P A 1
C127 C 0.043(2) 0.353(2) 0.4126(10) 0.158(6) Uani 0.511(19) 1 d D U P A 1
C128 C 0.039(3) 0.280(2) 0.4235(13) 0.173(8) Uani 0.511(19) 1 d D U P A 1
H128 H -0.018104 0.254676 0.446715 0.207 Uiso 0.511(19) 1 calc R U P A 1
C129 C 0.129(3) 0.248(2) 0.3970(12) 0.175(8) Uani 0.511(19) 1 d D U P A 1
C130 C 0.214(2) 0.297(2) 0.3611(10) 0.153(6) Uani 0.511(19) 1 d D U P A 1
C131 C 0.213(2) 0.3614(18) 0.3529(10) 0.148(6) Uani 0.511(19) 1 d D U P A 1
H131 H 0.269068 0.389003 0.330057 0.177 Uiso 0.511(19) 1 calc R U P A 1
C132 C 0.1256(19) 0.3897(19) 0.3792(9) 0.146(6) Uani 0.511(19) 1 d D U P A 1
C141 C 0.0591(18) 0.5555(17) 0.2160(13) 0.121(6) Uani 0.511(19) 1 d D U P A 1
H141 H 0.021715 0.572749 0.251430 0.146 Uiso 0.511(19) 1 calc R U P A 1
C142 C 0.022(2) 0.560(2) 0.1568(14) 0.128(7) Uani 0.511(19) 1 d D U P A 1
H142 H -0.039532 0.580413 0.151300 0.153 Uiso 0.511(19) 1 calc R U P A 1
C143 C 0.077(2) 0.535(2) 0.1081(15) 0.122(7) Uani 0.511(19) 1 d D U P A 1
H143 H 0.054217 0.536946 0.067367 0.147 Uiso 0.511(19) 1 calc R U P A 1
C144 C 0.168(2) 0.506(2) 0.1152(13) 0.127(7) Uani 0.511(19) 1 d D U P A 1
H144 H 0.205249 0.488935 0.079215 0.152 Uiso 0.511(19) 1 calc R U P A 1
C145 C 0.2040(19) 0.5008(18) 0.1739(12) 0.122(5) Uani 0.511(19) 1 d D U P A 1
C146 C 0.300(2) 0.4775(17) 0.1856(12) 0.121(5) Uani 0.511(19) 1 d D U P A 1
C147 C 0.370(2) 0.456(2) 0.1413(15) 0.123(7) Uani 0.511(19) 1 d D U P A 1
H147 H 0.356768 0.454369 0.098101 0.148 Uiso 0.511(19) 1 calc R U P A 1
C148 C 0.459(2) 0.435(2) 0.1573(17) 0.128(7) Uani 0.511(19) 1 d D U P A 1
H148 H 0.507011 0.419656 0.125673 0.154 Uiso 0.511(19) 1 calc R U P A 1
C149 C 0.476(2) 0.437(2) 0.2198(19) 0.130(7) Uani 0.511(19) 1 d D U P A 1
H149 H 0.536682 0.423424 0.231660 0.156 Uiso 0.511(19) 1 calc R U P A 1
C150 C 0.4083(19) 0.4590(19) 0.2640(16) 0.128(6) Uani 0.511(19) 1 d D U P A 1
H150 H 0.421545 0.460457 0.307076 0.154 Uiso 0.511(19) 1 calc R U P A 1
P21 P 0.3341(8) 0.2823(10) 0.5937(5) 0.210(6) Uani 0.562(10) 1 d D U P B 1
F21 F 0.4399(12) 0.2818(16) 0.5770(10) 0.243(9) Uani 0.562(10) 1 d D U P B 1
F22 F 0.334(2) 0.2148(12) 0.6252(14) 0.243(8) Uani 0.562(10) 1 d D U P B 1
F23 F 0.3396(16) 0.2958(15) 0.6586(9) 0.224(9) Uani 0.562(10) 1 d D U P B 1
F24 F 0.335(2) 0.3491(11) 0.5631(14) 0.254(9) Uani 0.562(10) 1 d D U P B 1
F25 F 0.3330(18) 0.2670(17) 0.5285(9) 0.253(9) Uani 0.562(10) 1 d D U P B 1
F26 F 0.2285(12) 0.2833(16) 0.6080(14) 0.235(9) Uani 0.562(10) 1 d D U P B 1
Ir4 Ir 0.21775(19) 0.5328(2) 0.30703(13) 0.1343(15) Uani 0.489(19) 1 d D U P A
2
Cl5 Cl 0.3558(12) 0.2621(12) 0.3077(12) 0.172(6) Uani 0.489(19) 1 d D U P A 2
Cl6 Cl 0.1861(17) 0.1527(11) 0.3888(14) 0.239(10) Uani 0.489(19) 1 d D U P A 2
Cl7 Cl 0.381(2) 0.8179(14) 0.0062(11) 0.228(12) Uani 0.489(19) 1 d D U P A 2
Cl20 Cl 0.207(2) 0.7183(16) 0.0443(14) 0.161(9) Uani 0.489(19) 1 d D U P A 2
S201 S 0.3996(19) 0.5638(19) 0.4526(10) 0.164(6) Uani 0.489(19) 1 d D U P A 2
S221 S -0.0657(15) 0.5740(14) 0.4321(13) 0.167(6) Uani 0.489(19) 1 d D U P A 2
N201 N 0.3011(15) 0.6275(10) 0.2738(11) 0.144(5) Uani 0.489(19) 1 d D U P A 2
N202 N 0.4607(17) 0.7188(15) 0.2389(15) 0.149(6) Uani 0.489(19) 1 d D U P A 2
N221 N 0.1269(14) 0.4461(14) 0.3595(9) 0.136(4) Uani 0.489(19) 1 d D U P A 2
N222 N -0.025(2) 0.350(2) 0.4319(13) 0.163(6) Uani 0.489(19) 1 d D U P A 2
N241 N 0.1638(14) 0.5271(14) 0.2166(9) 0.124(5) Uani 0.489(19) 1 d D U P A 2
N242 N 0.3366(15) 0.4865(13) 0.2480(11) 0.124(5) Uani 0.489(19) 1 d D U P A 2
C201 C 0.2807(19) 0.5268(16) 0.3915(11) 0.150(6) Uani 0.489(19) 1 d D U P A 2
C202 C 0.261(3) 0.477(2) 0.4569(13) 0.149(7) Uani 0.489(19) 1 d D U P A 2
H202 H 0.214994 0.440398 0.471293 0.178 Uiso 0.489(19) 1 calc R U P A 2
C203 C 0.327(3) 0.495(2) 0.4949(16) 0.158(8) Uani 0.489(19) 1 d D U P A 2
H203 H 0.329334 0.470034 0.540343 0.190 Uiso 0.489(19) 1 calc R U P A 2
C204 C 0.347(2) 0.5715(18) 0.3844(14) 0.152(6) Uani 0.489(19) 1 d D U P A 2
C205 C 0.3607(18) 0.6260(14) 0.3222(14) 0.144(6) Uani 0.489(19) 1 d D U P A 2
C206 C 0.4371(19) 0.6708(15) 0.3036(16) 0.146(6) Uani 0.489(19) 1 d D U P A 2
H206 H 0.477121 0.669836 0.336008 0.176 Uiso 0.489(19) 1 calc R U P A 2
C207 C 0.3986(18) 0.7174(13) 0.1934(15) 0.141(6) Uani 0.489(19) 1 d D U P A 2
C208 C 0.415(2) 0.7608(14) 0.1310(16) 0.160(8) Uani 0.489(19) 1 d D U P A 2
H208 H 0.468283 0.791838 0.118452 0.191 Uiso 0.489(19) 1 calc R U P A 2
C209 C 0.356(2) 0.7614(14) 0.0845(16) 0.163(8) Uani 0.489(19) 1 d D U P A 2
C210 C 0.2802(19) 0.7164(13) 0.1042(14) 0.139(7) Uani 0.489(19) 1 d D U P A 2
C211 C 0.2580(19) 0.6695(13) 0.1682(14) 0.134(7) Uani 0.489(19) 1 d D U P A 2
H211 H 0.204123 0.638987 0.179560 0.161 Uiso 0.489(19) 1 calc R U P A 2
C212 C 0.3156(17) 0.6695(11) 0.2123(13) 0.137(6) Uani 0.489(19) 1 d D U P A 2
C221 C 0.1036(17) 0.5811(17) 0.3524(13) 0.150(5) Uani 0.489(19) 1 d D U P A 2
C222 C 0.082(2) 0.6354(19) 0.3630(17) 0.155(7) Uani 0.489(19) 1 d D U P A 2
H222 H 0.125918 0.672415 0.342194 0.186 Uiso 0.489(19) 1 calc R U P A 2
C223 C -0.008(3) 0.647(2) 0.405(2) 0.157(8) Uani 0.489(19) 1 d D U P A 2
H223 H -0.029466 0.688815 0.415399 0.189 Uiso 0.489(19) 1 calc R U P A 2
C224 C 0.0279(19) 0.532(2) 0.3879(18) 0.149(7) Uani 0.489(19) 1 d D U P A 2
C225 C 0.0376(17) 0.460(2) 0.3899(10) 0.147(5) Uani 0.489(19) 1 d D U P A 2
C226 C -0.035(2) 0.416(2) 0.4239(13) 0.159(7) Uani 0.489(19) 1 d D U P A 2
H226 H -0.094750 0.433083 0.443032 0.191 Uiso 0.489(19) 1 calc R U P A 2
C227 C 0.066(2) 0.334(2) 0.4012(11) 0.164(7) Uani 0.489(19) 1 d D U P A 2
C228 C 0.074(3) 0.262(2) 0.4108(14) 0.176(8) Uani 0.489(19) 1 d D U P A 2
H228 H 0.020737 0.232685 0.435465 0.211 Uiso 0.489(19) 1 calc R U P A 2
C229 C 0.167(3) 0.235(2) 0.3814(14) 0.170(8) Uani 0.489(19) 1 d D U P A 2
C230 C 0.242(2) 0.291(2) 0.3441(11) 0.159(7) Uani 0.489(19) 1 d D U P A 2
C231 C 0.231(2) 0.3549(18) 0.3372(11) 0.150(7) Uani 0.489(19) 1 d D U P A 2
H231 H 0.282824 0.385924 0.312915 0.180 Uiso 0.489(19) 1 calc R U P A 2
C232 C 0.141(2) 0.3786(18) 0.3659(9) 0.153(6) Uani 0.489(19) 1 d D U P A 2
C241 C 0.0747(17) 0.5510(16) 0.2039(12) 0.110(6) Uani 0.489(19) 1 d D U P A 2
H241 H 0.032582 0.568676 0.237142 0.132 Uiso 0.489(19) 1 calc R U P A 2
C242 C 0.0441(18) 0.550(2) 0.1438(13) 0.111(7) Uani 0.489(19) 1 d D U P A 2
H242 H -0.017792 0.566665 0.135733 0.133 Uiso 0.489(19) 1 calc R U P A 2
C243 C 0.106(2) 0.525(2) 0.0970(14) 0.117(7) Uani 0.489(19) 1 d D U P A 2
H243 H 0.086661 0.523504 0.055569 0.140 Uiso 0.489(19) 1 calc R U P A 2
C244 C 0.1971(19) 0.500(2) 0.1088(13) 0.115(6) Uani 0.489(19) 1 d D U P A 2
H244 H 0.238896 0.482054 0.075447 0.138 Uiso 0.489(19) 1 calc R U P A 2
C245 C 0.2268(19) 0.5007(18) 0.1682(12) 0.123(6) Uani 0.489(19) 1 d D U P A 2
C246 C 0.3129(19) 0.4688(18) 0.1922(13) 0.123(5) Uani 0.489(19) 1 d D U P A 2
C247 C 0.379(2) 0.434(2) 0.1584(15) 0.119(7) Uani 0.489(19) 1 d D U P A 2
H247 H 0.365397 0.420656 0.120094 0.143 Uiso 0.489(19) 1 calc R U P A 2
C248 C 0.466(2) 0.416(2) 0.1786(17) 0.125(7) Uani 0.489(19) 1 d D U P A 2
H248 H 0.512695 0.391623 0.154595 0.149 Uiso 0.489(19) 1 calc R U P A 2
C249 C 0.485(2) 0.435(2) 0.2340(18) 0.124(7) Uani 0.489(19) 1 d D U P A 2
H249 H 0.544731 0.423422 0.248530 0.148 Uiso 0.489(19) 1 calc R U P A 2
C250 C 0.4205(17) 0.470(2) 0.2677(16) 0.119(6) Uani 0.489(19) 1 d D U P A 2
H250 H 0.434569 0.482946 0.305949 0.142 Uiso 0.489(19) 1 calc R U P A 2
P21B P 0.2591(14) 0.2209(13) 0.5742(8) 0.252(9) Uani 0.438(10) 1 d D U P B 2
F21B F 0.357(2) 0.203(2) 0.5869(18) 0.259(11) Uani 0.438(10) 1 d D U P B 2
F22B F 0.231(3) 0.1551(14) 0.5960(17) 0.254(11) Uani 0.438(10) 1 d D U P B 2
F23B F 0.225(3) 0.226(2) 0.6446(11) 0.262(12) Uani 0.438(10) 1 d D U P B 2
F24B F 0.282(3) 0.2866(15) 0.5559(18) 0.273(11) Uani 0.438(10) 1 d D U P B 2
F25B F 0.292(3) 0.215(2) 0.5049(11) 0.290(13) Uani 0.438(10) 1 d D U P B 2
F26B F 0.1635(19) 0.239(2) 0.5581(16) 0.276(12) Uani 0.438(10) 1 d D U P B 2


_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 N1 2.110(14) . ?
Ir1 N21 2.063(15) . ?
Ir1 C1 1.97(2) . ?
Ir1 C21 1.951(19) . ?
Ir1 N41 2.059(13) . ?
Ir1 N42 2.143(9) . ?
Cl1 C9 1.69(2) . ?
Cl2 C10 1.65(3) . ?
Cl21 C29 1.85(2) . ?
Cl22 C30 1.68(3) . ?
S1 C3 1.65(2) . ?
S1 C4 1.659(19) . ?
S21 C23 1.72(2) . ?
S21 C24 1.77(2) . ?
N1 C5 1.27(2) . ?
N1 C12 1.34(2) . ?
N2 C6 1.34(2) . ?
N2 C7 1.27(2) . ?
N21 C25 1.44(2) . ?
N21 C32 1.37(2) . ?
N22 C26 1.31(3) . ?
N22 C27 1.33(3) . ?
C1 C2 1.45(2) . ?
C1 C4 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.51(2) . ?
C5 C6 1.42(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.43(3) . ?
C7 C12 1.44(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.30(3) . ?
C9 C10 1.44(3) . ?
C10 C11 1.45(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.49(3) . ?
C21 C22 1.46(3) . ?
C21 C24 1.44(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.26(3) . ?
C25 C26 1.54(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.33(3) . ?
C27 C32 1.46(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.31(3) . ?
C29 C30 1.36(3) . ?
C30 C31 1.40(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C45 C44 1.3900 . ?
C45 N41 1.3900 . ?
C45 C46 1.315(15) . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 N41 1.3900 . ?
C46 N42 1.3900 . ?
C46 C47 1.3900 . ?
N42 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
Ir2 N51 2.107(14) . ?
Ir2 N71 2.119(15) . ?
Ir2 N91 2.222(17) . ?
Ir2 C51 1.942(18) . ?
Ir2 C71 1.964(19) . ?
Ir2 N92 2.110(9) . ?
Cl51 C59 1.689(19) . ?
Cl52 C60 1.803(17) . ?
Cl71 C79 1.68(3) . ?
Cl72 C80 1.56(3) . ?
S51 C53 1.78(2) . ?
S51 C54 1.796(17) . ?
S71 C73 1.67(2) . ?
S71 C74 1.71(2) . ?
N51 C55 1.39(2) . ?
N51 C62 1.28(2) . ?
N52 C56 1.41(3) . ?
N52 C57 1.41(2) . ?
N71 C75 1.36(3) . ?
N71 C82 1.47(3) . ?
N72 C76 1.37(3) . ?
N72 C77 1.28(4) . ?
N91 C91 1.330(16) . ?
N91 C95 1.326(17) . ?
C51 C52 1.36(2) . ?
C51 C54 1.35(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.31(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.39(2) . ?
C55 C56 1.25(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.40(3) . ?
C57 C62 1.37(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.38(3) . ?
C59 C60 1.36(2) . ?
C60 C61 1.37(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.47(2) . ?
C71 C72 1.47(3) . ?
C71 C74 1.41(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.36(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.40(3) . ?
C75 C76 1.46(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.52(4) . ?
C77 C82 1.34(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.44(4) . ?
C79 C80 1.50(4) . ?
C80 C81 1.42(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.36(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.396(16) . ?
C92 H92 0.9500 . ?
C92 C93 1.406(17) . ?
C93 H93 0.9500 . ?
C93 C94 1.402(16) . ?
C94 H94 0.9500 . ?
C94 C95 1.397(16) . ?
C95 C96 1.43(2) . ?
C96 C97 1.3900 . ?
C96 N92 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 N92 1.3900 . ?
P1 F1 1.583(15) . ?
P1 F2 1.574(15) . ?
P1 F3 1.576(15) . ?
P1 F4 1.579(15) . ?
P1 F5 1.587(15) . ?
P1 F6 1.591(14) . ?
P11 F11 1.601(11) . ?
P11 F12 1.612(13) . ?
P11 F13 1.569(10) . ?
P11 F14 1.574(14) . ?
P11 F15 1.605(9) . ?
P11 F16 1.549(10) . ?
Ir3 N101 2.182(17) . ?
Ir3 N121 2.13(2) . ?
Ir3 N141 2.176(15) . ?
Ir3 N142 2.198(15) . ?
Ir3 C101 2.075(18) . ?
Ir3 C121 2.04(2) . ?
Cl3 C109 1.70(3) . ?
Cl4 C129 1.65(4) . ?
Cl10 C110 1.75(2) . ?
Cl12 C130 1.77(3) . ?
S101 C103 1.70(3) . ?
S101 C104 1.68(2) . ?
S121 C123 1.64(4) . ?
S121 C124 1.77(3) . ?
N101 C105 1.42(2) . ?
N101 C112 1.31(3) . ?
N102 C106 1.42(3) . ?
N102 C107 1.41(3) . ?
N121 C125 1.34(3) . ?
N121 C132 1.35(3) . ?
N122 C126 1.33(4) . ?
N122 C127 1.37(4) . ?
N141 C141 1.38(2) . ?
N141 C145 1.40(2) . ?
N142 C146 1.39(2) . ?
N142 C150 1.33(2) . ?
C101 C102 1.44(3) . ?
C101 C104 1.29(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.43(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.44(3) . ?
C105 C106 1.36(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.34(3) . ?
C107 C112 1.48(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.39(3) . ?
C109 C110 1.36(3) . ?
C110 C111 1.40(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.33(3) . ?
C121 C122 1.20(3) . ?
C121 C124 1.44(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.43(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.46(4) . ?
C125 C126 1.33(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.43(4) . ?
C127 C132 1.37(3) . ?
C128 H128 0.9500 . ?
C128 C129 1.48(5) . ?
C129 C130 1.53(4) . ?
C130 C131 1.27(4) . ?
C131 H131 0.9500 . ?
C131 C132 1.41(3) . ?
C141 H141 0.9500 . ?
C141 C142 1.40(2) . ?
C142 H142 0.9500 . ?
C142 C143 1.35(3) . ?
C143 H143 0.9500 . ?
C143 C144 1.40(3) . ?
C144 H144 0.9500 . ?
C144 C145 1.38(2) . ?
C145 C146 1.46(3) . ?
C146 C147 1.34(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.38(3) . ?
C148 H148 0.9500 . ?
C148 C149 1.37(3) . ?
C149 H149 0.9500 . ?
C149 C150 1.32(3) . ?
C150 H150 0.9500 . ?
P21 F21 1.456(15) . ?
P21 F22 1.361(15) . ?
P21 F23 1.453(14) . ?
P21 F24 1.344(15) . ?
P21 F25 1.460(15) . ?
P21 F26 1.452(15) . ?
Ir4 N201 2.176(18) . ?
Ir4 N221 2.13(2) . ?
Ir4 N241 2.177(15) . ?
Ir4 N242 2.199(16) . ?
Ir4 C201 2.077(18) . ?
Ir4 C221 2.04(2) . ?
Cl5 C230 1.77(4) . ?
Cl6 C229 1.66(4) . ?
Cl7 C209 1.70(3) . ?
Cl20 C210 1.75(2) . ?
S201 C203 1.70(3) . ?
S201 C204 1.68(2) . ?
S221 C223 1.64(4) . ?
S221 C224 1.77(3) . ?
N201 C205 1.42(3) . ?
N201 C212 1.32(3) . ?
N202 C206 1.42(3) . ?
N202 C207 1.41(3) . ?
N221 C225 1.34(3) . ?
N221 C232 1.36(3) . ?
N222 C226 1.33(4) . ?
N222 C227 1.38(4) . ?
N241 C241 1.37(2) . ?
N241 C245 1.40(2) . ?
N242 C246 1.39(2) . ?
N242 C250 1.32(2) . ?
C201 C202 1.45(3) . ?
C201 C204 1.29(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.43(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.45(3) . ?
C205 C206 1.36(3) . ?
C206 H206 0.9500 . ?
C207 C208 1.34(3) . ?
C207 C212 1.47(3) . ?
C208 H208 0.9500 . ?
C208 C209 1.38(3) . ?
C209 C210 1.36(3) . ?
C210 C211 1.40(3) . ?
C211 H211 0.9500 . ?
C211 C212 1.33(3) . ?
C221 C222 1.20(3) . ?
C221 C224 1.44(4) . ?
C222 H222 0.9500 . ?
C222 C223 1.43(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.46(4) . ?
C225 C226 1.33(3) . ?
C226 H226 0.9500 . ?
C227 C228 1.42(4) . ?
C227 C232 1.38(3) . ?
C228 H228 0.9500 . ?
C228 C229 1.48(5) . ?
C229 C230 1.53(4) . ?
C230 C231 1.28(4) . ?
C231 H231 0.9500 . ?
C231 C232 1.41(4) . ?
C241 H241 0.9500 . ?
C241 C242 1.40(2) . ?
C242 H242 0.9500 . ?
C242 C243 1.36(3) . ?
C243 H243 0.9500 . ?
C243 C244 1.40(3) . ?
C244 H244 0.9500 . ?
C244 C245 1.37(2) . ?
C245 C246 1.46(3) . ?
C246 C247 1.35(2) . ?
C247 H247 0.9500 . ?
C247 C248 1.37(3) . ?
C248 H248 0.9500 . ?
C248 C249 1.37(3) . ?
C249 H249 0.9500 . ?
C249 C250 1.33(3) . ?
C250 H250 0.9500 . ?
P21B F21B 1.460(16) . ?
P21B F22B 1.347(15) . ?
P21B F23B 1.467(15) . ?
P21B F24B 1.329(16) . ?
P21B F25B 1.449(16) . ?
P21B F26B 1.458(16) . ?

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
N1 Ir1 N42 84.7(4) . . ?
N21 Ir1 N1 169.9(5) . . ?
N21 Ir1 N41 85.6(4) . . ?
N21 Ir1 N42 103.0(5) . . ?
C1 Ir1 N1 77.4(7) . . ?
C1 Ir1 N21 95.0(6) . . ?
C1 Ir1 N41 173.3(6) . . ?
C1 Ir1 N42 96.9(6) . . ?
C21 Ir1 N1 91.8(6) . . ?
C21 Ir1 N21 81.3(7) . . ?
C21 Ir1 C1 88.6(7) . . ?
C21 Ir1 N41 98.1(7) . . ?
C21 Ir1 N42 172.7(6) . . ?
N41 Ir1 N1 102.8(6) . . ?
N41 Ir1 N42 76.5(6) . . ?
C3 S1 C4 88.8(13) . . ?
C23 S21 C24 93.3(9) . . ?
C5 N1 Ir1 115.1(12) . . ?
C5 N1 C12 116.6(17) . . ?
C12 N1 Ir1 128.1(15) . . ?
C7 N2 C6 116.9(18) . . ?
C25 N21 Ir1 109.3(10) . . ?
C32 N21 Ir1 131.2(14) . . ?
C32 N21 C25 119.4(16) . . ?
C26 N22 C27 122.7(19) . . ?
C2 C1 Ir1 129.4(12) . . ?
C4 C1 Ir1 119.7(12) . . ?
C4 C1 C2 108.0(14) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 107.9(14) . . ?
C3 C2 H2 126.0 . . ?
S1 C3 H3 121.1 . . ?
C2 C3 S1 117.9(14) . . ?
C2 C3 H3 121.1 . . ?
C1 C4 S1 117.4(13) . . ?
C1 C4 C5 108.8(18) . . ?
C5 C4 S1 132.0(17) . . ?
N1 C5 C4 117.0(18) . . ?
N1 C5 C6 124.6(18) . . ?
C6 C5 C4 118(2) . . ?
N2 C6 C5 119(2) . . ?
N2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 C8 121(2) . . ?
N2 C7 C12 123.6(18) . . ?
C8 C7 C12 115(2) . . ?
C7 C8 H8 116.9 . . ?
C9 C8 C7 126(2) . . ?
C9 C8 H8 116.9 . . ?
C8 C9 Cl1 121.9(18) . . ?
C8 C9 C10 120.5(19) . . ?
C10 C9 Cl1 118(2) . . ?
C9 C10 Cl2 124.9(17) . . ?
C9 C10 C11 120(2) . . ?
C11 C10 Cl2 114.8(18) . . ?
C10 C11 H11 122.1 . . ?
C10 C11 C12 115.9(19) . . ?
C12 C11 H11 122.1 . . ?
N1 C12 C7 119(2) . . ?
N1 C12 C11 119.3(17) . . ?
C7 C12 C11 121.7(18) . . ?
C22 C21 Ir1 135.6(14) . . ?
C24 C21 Ir1 113.2(13) . . ?
C24 C21 C22 111.1(17) . . ?
C21 C22 H22 123.1 . . ?
C23 C22 C21 113.8(18) . . ?
C23 C22 H22 123.1 . . ?
S21 C23 H23 124.0 . . ?
C22 C23 S21 111.9(15) . . ?
C22 C23 H23 124.0 . . ?
C21 C24 S21 109.9(14) . . ?
C25 C24 S21 132.4(16) . . ?
C25 C24 C21 117.4(18) . . ?
N21 C25 C26 116.0(16) . . ?
C24 C25 N21 118.3(17) . . ?
C24 C25 C26 126(2) . . ?
N22 C26 C25 121(2) . . ?
N22 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N22 C27 C32 121.2(18) . . ?
C28 C27 N22 119(2) . . ?
C28 C27 C32 119(2) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 Cl21 120(2) . . ?
C28 C29 C30 125(2) . . ?
C30 C29 Cl21 115(2) . . ?
C29 C30 Cl22 126.8(16) . . ?
C29 C30 C31 119(2) . . ?
C31 C30 Cl22 114.3(19) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 118(2) . . ?
C32 C31 H31 121.1 . . ?
N21 C32 C27 120(2) . . ?
C31 C32 N21 120.1(19) . . ?
C31 C32 C27 119.9(18) . . ?
C44 C45 N41 120.0 . . ?
C46 C45 C44 119.0(13) . . ?
C46 C45 N41 120.9(14) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 N41 120.0 . . ?
N41 C41 H41 120.0 . . ?
C45 N41 Ir1 113.9(9) . . ?
C41 N41 Ir1 125.6(9) . . ?
C41 N41 C45 120.0 . . ?
C45 C46 N42 114.3(13) . . ?
C45 C46 C47 125.7(13) . . ?
N42 C46 C47 120.0 . . ?
C46 N42 Ir1 114.4(8) . . ?
C46 N42 C50 120.0 . . ?
C50 N42 Ir1 125.6(8) . . ?
N42 C50 H50 120.0 . . ?
C49 C50 N42 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
N51 Ir2 N71 168.6(5) . . ?
N51 Ir2 N91 102.4(5) . . ?
N51 Ir2 N92 84.8(4) . . ?
N71 Ir2 N91 86.2(4) . . ?
C51 Ir2 N51 78.3(6) . . ?
C51 Ir2 N71 94.3(6) . . ?
C51 Ir2 N91 172.0(6) . . ?
C51 Ir2 C71 91.2(6) . . ?
C51 Ir2 N92 94.5(6) . . ?
C71 Ir2 N51 91.9(6) . . ?
C71 Ir2 N71 79.6(7) . . ?
C71 Ir2 N91 96.7(6) . . ?
C71 Ir2 N92 172.8(5) . . ?
N92 Ir2 N71 104.5(6) . . ?
N92 Ir2 N91 77.8(5) . . ?
C53 S51 C54 86.3(10) . . ?
C73 S71 C74 91.5(9) . . ?
C55 N51 Ir2 111.1(11) . . ?
C62 N51 Ir2 133.1(12) . . ?
C62 N51 C55 113.8(15) . . ?
C57 N52 C56 107.0(15) . . ?
C75 N71 Ir2 112.6(12) . . ?
C75 N71 C82 119.0(17) . . ?
C82 N71 Ir2 124.3(13) . . ?
C77 N72 C76 120(2) . . ?
C91 N91 Ir2 121.7(13) . . ?
C95 N91 Ir2 112.3(12) . . ?
C95 N91 C91 125.7(19) . . ?
C52 C51 Ir2 133.7(12) . . ?
C54 C51 Ir2 114.6(12) . . ?
C54 C51 C52 110.2(14) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 C51 117.9(16) . . ?
C53 C52 H52 121.1 . . ?
S51 C53 H53 124.1 . . ?
C52 C53 S51 111.7(14) . . ?
C52 C53 H53 124.1 . . ?
C51 C54 S51 114.0(13) . . ?
C51 C54 C55 119.8(16) . . ?
C55 C54 S51 126.0(14) . . ?
N51 C55 C54 110.5(15) . . ?
C56 C55 N51 121.4(19) . . ?
C56 C55 C54 127.4(18) . . ?
N52 C56 H56 115.1 . . ?
C55 C56 N52 129.8(19) . . ?
C55 C56 H56 115.1 . . ?
C58 C57 N52 116.2(16) . . ?
C62 C57 N52 121.9(18) . . ?
C62 C57 C58 121.9(17) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 C57 123.0(16) . . ?
C59 C58 H58 118.5 . . ?
C58 C59 Cl51 121.3(14) . . ?
C60 C59 Cl51 124.9(15) . . ?
C60 C59 C58 113.8(17) . . ?
C59 C60 Cl52 117.7(13) . . ?
C59 C60 C61 128.7(17) . . ?
C61 C60 Cl52 113.6(12) . . ?
C60 C61 H61 121.9 . . ?
C60 C61 C62 116.2(15) . . ?
C62 C61 H61 121.9 . . ?
N51 C62 C57 126.2(17) . . ?
N51 C62 C61 117.3(15) . . ?
C57 C62 C61 116.5(16) . . ?
C72 C71 Ir2 135.6(12) . . ?
C74 C71 Ir2 115.4(15) . . ?
C74 C71 C72 109.0(17) . . ?
C71 C72 H72 124.3 . . ?
C73 C72 C71 111.3(18) . . ?
C73 C72 H72 124.3 . . ?
S71 C73 H73 122.5 . . ?
C72 C73 S71 115.0(16) . . ?
C72 C73 H73 122.5 . . ?
C71 C74 S71 113.1(17) . . ?
C75 C74 S71 129.9(14) . . ?
C75 C74 C71 116.7(18) . . ?
N71 C75 C74 115.2(16) . . ?
N71 C75 C76 121(2) . . ?
C74 C75 C76 122(2) . . ?
N72 C76 C75 117(3) . . ?
N72 C76 H76 121.5 . . ?
C75 C76 H76 121.5 . . ?
N72 C77 C78 115(2) . . ?
N72 C77 C82 130(3) . . ?
C82 C77 C78 115(3) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 120(2) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 Cl71 121(2) . . ?
C78 C79 C80 122(2) . . ?
C80 C79 Cl71 117(3) . . ?
C79 C80 Cl72 121(2) . . ?
C81 C80 Cl72 127(2) . . ?
C81 C80 C79 112(3) . . ?
C80 C81 H81 117.0 . . ?
C82 C81 C80 126(2) . . ?
C82 C81 H81 117.0 . . ?
C77 C82 N71 114(2) . . ?
C77 C82 C81 126(2) . . ?
C81 C82 N71 120.1(19) . . ?
N91 C91 H91 120.3 . . ?
N91 C91 C92 119.4(15) . . ?
C92 C91 H91 120.3 . . ?
C91 C92 H92 121.0 . . ?
C91 C92 C93 117.9(15) . . ?
C93 C92 H92 121.0 . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.7(15) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.8(15) . . ?
C95 C94 H94 120.1 . . ?
N91 C95 C94 117.6(16) . . ?
N91 C95 C96 117.4(18) . . ?
C94 C95 C96 125.0(17) . . ?
C97 C96 C95 120.5(13) . . ?
C97 C96 N92 120.0 . . ?
N92 C96 C95 119.5(13) . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
N92 C100 C99 120.0 . . ?
N92 C100 H100 120.0 . . ?
C96 N92 Ir2 112.7(7) . . ?
C100 N92 Ir2 127.3(7) . . ?
C100 N92 C96 120.0 . . ?
F1 P1 F5 91.4(12) . . ?
F1 P1 F6 177.7(18) . . ?
F2 P1 F1 90.2(17) . . ?
F2 P1 F3 89.5(11) . . ?
F2 P1 F4 172.7(17) . . ?
F2 P1 F5 92.9(11) . . ?
F2 P1 F6 92.0(18) . . ?
F3 P1 F1 89.2(11) . . ?
F3 P1 F4 91.1(11) . . ?
F3 P1 F5 177.5(13) . . ?
F3 P1 F6 91.3(11) . . ?
F4 P1 F1 82.6(15) . . ?
F4 P1 F5 86.5(11) . . ?
F4 P1 F6 95.2(15) . . ?
F5 P1 F6 88.1(11) . . ?
F11 P11 F12 91.1(7) . . ?
F11 P11 F15 89.6(5) . . ?
F13 P11 F11 91.2(6) . . ?
F13 P11 F12 91.5(7) . . ?
F13 P11 F14 90.0(7) . . ?
F13 P11 F15 178.3(7) . . ?
F14 P11 F11 89.0(7) . . ?
F14 P11 F12 178.6(6) . . ?
F14 P11 F15 88.6(6) . . ?
F15 P11 F12 90.0(6) . . ?
F16 P11 F11 177.1(7) . . ?
F16 P11 F12 90.6(6) . . ?
F16 P11 F13 91.1(6) . . ?
F16 P11 F14 89.3(7) . . ?
F16 P11 F15 88.0(5) . . ?
N101 Ir3 N142 88.5(7) . . ?
N121 Ir3 N101 167.3(7) . . ?
N121 Ir3 N141 86.2(7) . . ?
N121 Ir3 N142 102.2(9) . . ?
N141 Ir3 N101 103.1(8) . . ?
N141 Ir3 N142 75.9(7) . . ?
C101 Ir3 N101 79.4(9) . . ?
C101 Ir3 N121 92.3(8) . . ?
C101 Ir3 N141 173.1(10) . . ?
C101 Ir3 N142 97.8(8) . . ?
C121 Ir3 N101 88.5(9) . . ?
C121 Ir3 N121 81.5(11) . . ?
C121 Ir3 N141 98.9(9) . . ?
C121 Ir3 N142 173.3(9) . . ?
C121 Ir3 C101 87.6(8) . . ?
C104 S101 C103 88.8(13) . . ?
C123 S121 C124 92.7(15) . . ?
C105 N101 Ir3 107.4(15) . . ?
C112 N101 Ir3 128.7(14) . . ?
C112 N101 C105 122.8(19) . . ?
C107 N102 C106 114(2) . . ?
C125 N121 Ir3 115(2) . . ?
C125 N121 C132 115(2) . . ?
C132 N121 Ir3 128.9(16) . . ?
C126 N122 C127 114(3) . . ?
C141 N141 Ir3 123.5(14) . . ?
C141 N141 C145 119.7(17) . . ?
C145 N141 Ir3 115.9(13) . . ?
C146 N142 Ir3 114.4(13) . . ?
C150 N142 Ir3 122.7(14) . . ?
C150 N142 C146 121.5(17) . . ?
C102 C101 Ir3 127.5(18) . . ?
C104 C101 Ir3 116.5(17) . . ?
C104 C101 C102 116(2) . . ?
C101 C102 H102 128.0 . . ?
C103 C102 C101 104(2) . . ?
C103 C102 H102 128.0 . . ?
S101 C103 H103 122.1 . . ?
C102 C103 S101 116(2) . . ?
C102 C103 H103 122.1 . . ?
C101 C104 S101 115(2) . . ?
C101 C104 C105 117.2(18) . . ?
C105 C104 S101 127.3(19) . . ?
N101 C105 C104 119(2) . . ?
C106 C105 N101 120(2) . . ?
C106 C105 C104 122(2) . . ?
N102 C106 H106 118.4 . . ?
C105 C106 N102 123(2) . . ?
C105 C106 H106 118.4 . . ?
N102 C107 C112 123(2) . . ?
C108 C107 N102 119(2) . . ?
C108 C107 C112 118(2) . . ?
C107 C108 H108 118.5 . . ?
C107 C108 C109 123(2) . . ?
C109 C108 H108 118.5 . . ?
C108 C109 Cl3 118(2) . . ?
C110 C109 Cl3 125(2) . . ?
C110 C109 C108 117(2) . . ?
C109 C110 Cl10 120(2) . . ?
C109 C110 C111 124(2) . . ?
C111 C110 Cl10 116.4(17) . . ?
C110 C111 H111 120.9 . . ?
C112 C111 C110 118(2) . . ?
C112 C111 H111 120.9 . . ?
N101 C112 C107 116.9(19) . . ?
N101 C112 C111 123(2) . . ?
C111 C112 C107 120(2) . . ?
C122 C121 Ir3 141(2) . . ?
C122 C121 C124 111(2) . . ?
C124 C121 Ir3 108(2) . . ?
C121 C122 H122 119.4 . . ?
C121 C122 C123 121(3) . . ?
C123 C122 H122 119.4 . . ?
S121 C123 H123 126.5 . . ?
C122 C123 S121 107(3) . . ?
C122 C123 H123 126.5 . . ?
C121 C124 S121 108(2) . . ?
C121 C124 C125 123(2) . . ?
C125 C124 S121 129.6(19) . . ?
N121 C125 C124 111(2) . . ?
C126 C125 N121 128(3) . . ?
C126 C125 C124 121(3) . . ?
N122 C126 H126 120.2 . . ?
C125 C126 N122 120(3) . . ?
C125 C126 H126 120.2 . . ?
N122 C127 C128 111(3) . . ?
N122 C127 C132 127(4) . . ?
C132 C127 C128 122(3) . . ?
C127 C128 H128 121.6 . . ?
C127 C128 C129 117(3) . . ?
C129 C128 H128 121.6 . . ?
C128 C129 Cl4 122(3) . . ?
C128 C129 C130 115(3) . . ?
C130 C129 Cl4 123(3) . . ?
C129 C130 Cl12 115(3) . . ?
C131 C130 Cl12 119(2) . . ?
C131 C130 C129 126(3) . . ?
C130 C131 H131 121.4 . . ?
C130 C131 C132 117(3) . . ?
C132 C131 H131 121.4 . . ?
N121 C132 C127 117(3) . . ?
N121 C132 C131 119(2) . . ?
C127 C132 C131 124(4) . . ?
N141 C141 H141 118.4 . . ?
N141 C141 C142 123(2) . . ?
C142 C141 H141 118.4 . . ?
C141 C142 H142 122.0 . . ?
C143 C142 C141 116(2) . . ?
C143 C142 H142 122.0 . . ?
C142 C143 H143 118.6 . . ?
C142 C143 C144 123(2) . . ?
C144 C143 H143 118.6 . . ?
C143 C144 H144 119.7 . . ?
C145 C144 C143 121(2) . . ?
C145 C144 H144 119.7 . . ?
N141 C145 C146 115.5(16) . . ?
C144 C145 N141 118(2) . . ?
C144 C145 C146 126(2) . . ?
N142 C146 C145 116.7(16) . . ?
C147 C146 N142 117.4(18) . . ?
C147 C146 C145 125.9(18) . . ?
C146 C147 H147 119.3 . . ?
C146 C147 C148 121(2) . . ?
C148 C147 H147 119.3 . . ?
C147 C148 H148 120.8 . . ?
C149 C148 C147 118(2) . . ?
C149 C148 H148 120.8 . . ?
C148 C149 H149 119.5 . . ?
C150 C149 C148 121(2) . . ?
C150 C149 H149 119.5 . . ?
N142 C150 C149 120(2) . . ?
N142 C150 H150 119.9 . . ?
C149 C150 H150 119.9 . . ?
F21 P21 F25 88.2(11) . . ?
F22 P21 F21 89.2(14) . . ?
F22 P21 F23 88.1(13) . . ?
F22 P21 F25 90.6(14) . . ?
F22 P21 F26 91.6(13) . . ?
F23 P21 F21 89.3(11) . . ?
F23 P21 F25 177.2(15) . . ?
F24 P21 F21 89.9(13) . . ?
F24 P21 F22 178.8(16) . . ?
F24 P21 F23 91.1(14) . . ?
F24 P21 F25 90.2(13) . . ?
F24 P21 F26 89.3(14) . . ?
F26 P21 F21 178.2(13) . . ?
F26 P21 F23 92.3(12) . . ?
F26 P21 F25 90.1(12) . . ?
N201 Ir4 N241 103.8(8) . . ?
N201 Ir4 N242 89.0(8) . . ?
N221 Ir4 N201 167.8(8) . . ?
N221 Ir4 N241 85.9(7) . . ?
N221 Ir4 N242 100.8(9) . . ?
N241 Ir4 N242 75.4(7) . . ?
C201 Ir4 N201 79.4(9) . . ?
C201 Ir4 N221 92.0(8) . . ?
C201 Ir4 N241 172.1(10) . . ?
C201 Ir4 N242 97.6(9) . . ?
C221 Ir4 N201 89.4(10) . . ?
C221 Ir4 N221 81.6(11) . . ?
C221 Ir4 N241 99.4(9) . . ?
C221 Ir4 N242 174.0(10) . . ?
C221 Ir4 C201 87.8(9) . . ?
C204 S201 C203 89.2(13) . . ?
C223 S221 C224 93.8(15) . . ?
C205 N201 Ir4 107.2(15) . . ?
C212 N201 Ir4 126.7(15) . . ?
C212 N201 C205 124(2) . . ?
C207 N202 C206 115(2) . . ?
C225 N221 Ir4 115(2) . . ?
C225 N221 C232 113(2) . . ?
C232 N221 Ir4 131.8(17) . . ?
C226 N222 C227 112(3) . . ?
C241 N241 Ir4 123.2(14) . . ?
C241 N241 C245 119.7(16) . . ?
C245 N241 Ir4 117.0(13) . . ?
C246 N242 Ir4 114.6(13) . . ?
C250 N242 Ir4 122.8(15) . . ?
C250 N242 C246 122.2(18) . . ?
C202 C201 Ir4 127.6(18) . . ?
C204 C201 Ir4 116.5(18) . . ?
C204 C201 C202 116(2) . . ?
C201 C202 H202 127.8 . . ?
C203 C202 C201 104(2) . . ?
C203 C202 H202 127.8 . . ?
S201 C203 H203 122.4 . . ?
C202 C203 S201 115(2) . . ?
C202 C203 H203 122.4 . . ?
C201 C204 S201 115(2) . . ?
C201 C204 C205 116.5(19) . . ?
C205 C204 S201 128(2) . . ?
N201 C205 C204 119(2) . . ?
C206 C205 N201 118(2) . . ?
C206 C205 C204 122(2) . . ?
N202 C206 H206 117.9 . . ?
C205 C206 N202 124(2) . . ?
C205 C206 H206 117.9 . . ?
N202 C207 C212 122(2) . . ?
C208 C207 N202 119(2) . . ?
C208 C207 C212 119(2) . . ?
C207 C208 H208 119.2 . . ?
C207 C208 C209 122(3) . . ?
C209 C208 H208 119.2 . . ?
C208 C209 Cl7 119(2) . . ?
C210 C209 Cl7 123(2) . . ?
C210 C209 C208 118(3) . . ?
C209 C210 Cl20 117(2) . . ?
C209 C210 C211 125(2) . . ?
C211 C210 Cl20 118.9(19) . . ?
C210 C211 H211 121.4 . . ?
C212 C211 C210 117(2) . . ?
C212 C211 H211 121.4 . . ?
N201 C212 C207 118(2) . . ?
N201 C212 C211 122(2) . . ?
C211 C212 C207 120(2) . . ?
C222 C221 Ir4 141(2) . . ?
C222 C221 C224 110(2) . . ?
C224 C221 Ir4 109(2) . . ?
C221 C222 H222 118.3 . . ?
C221 C222 C223 123(3) . . ?
C223 C222 H222 118.3 . . ?
S221 C223 H223 127.3 . . ?
C222 C223 S221 105(3) . . ?
C222 C223 H223 127.3 . . ?
C221 C224 S221 107(2) . . ?
C221 C224 C225 123(2) . . ?
C225 C224 S221 130(2) . . ?
N221 C225 C224 112(2) . . ?
C226 C225 N221 128(4) . . ?
C226 C225 C224 120(3) . . ?
N222 C226 H226 119.1 . . ?
C225 C226 N222 122(3) . . ?
C225 C226 H226 119.1 . . ?
N222 C227 C228 110(3) . . ?
N222 C227 C232 127(4) . . ?
C232 C227 C228 123(3) . . ?
C227 C228 H228 120.9 . . ?
C227 C228 C229 118(3) . . ?
C229 C228 H228 120.9 . . ?
C228 C229 Cl6 123(3) . . ?
C228 C229 C230 112(3) . . ?
C230 C229 Cl6 125(3) . . ?
C229 C230 Cl5 114(3) . . ?
C231 C230 Cl5 119(2) . . ?
C231 C230 C229 127(4) . . ?
C230 C231 H231 120.3 . . ?
C230 C231 C232 119(3) . . ?
C232 C231 H231 120.3 . . ?
N221 C232 C227 119(3) . . ?
N221 C232 C231 121(2) . . ?
C227 C232 C231 120(3) . . ?
N241 C241 H241 119.0 . . ?
N241 C241 C242 122(2) . . ?
C242 C241 H241 119.0 . . ?
C241 C242 H242 121.1 . . ?
C243 C242 C241 118(2) . . ?
C243 C242 H242 121.1 . . ?
C242 C243 H243 119.4 . . ?
C242 C243 C244 121.2(19) . . ?
C244 C243 H243 119.4 . . ?
C243 C244 H244 119.6 . . ?
C245 C244 C243 121(2) . . ?
C245 C244 H244 119.6 . . ?
N241 C245 C246 113.7(16) . . ?
C244 C245 N241 119(2) . . ?
C244 C245 C246 127(2) . . ?
N242 C246 C245 116.3(18) . . ?
C247 C246 N242 117.3(18) . . ?
C247 C246 C245 125.3(18) . . ?
C246 C247 H247 119.6 . . ?
C246 C247 C248 121(2) . . ?
C248 C247 H247 119.6 . . ?
C247 C248 H248 120.6 . . ?
C249 C248 C247 119(2) . . ?
C249 C248 H248 120.6 . . ?
C248 C249 H249 119.4 . . ?
C250 C249 C248 121(2) . . ?
C250 C249 H249 119.4 . . ?
N242 C250 C249 120(2) . . ?
N242 C250 H250 120.1 . . ?
C249 C250 H250 120.1 . . ?
F21B P21B F23B 91.9(14) . . ?
F21B P21B F26B 177.2(15) . . ?
F22B P21B F21B 90.6(15) . . ?
F22B P21B F23B 88.1(14) . . ?
F22B P21B F25B 91.5(15) . . ?
F22B P21B F26B 90.0(15) . . ?
F24B P21B F21B 91.7(15) . . ?
F24B P21B F22B 176.1(17) . . ?
F24B P21B F23B 88.7(15) . . ?
F24B P21B F25B 91.7(15) . . ?
F24B P21B F26B 87.9(15) . . ?
F25B P21B F21B 88.2(13) . . ?
F25B P21B F23B 179.6(19) . . ?
F25B P21B F26B 89.0(14) . . ?
F26B P21B F23B 90.9(13) . . ?

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 N1 C5 C4 14.7(7) . . . . ?
Ir1 N1 C5 C6 -174.9(4) . . . . ?
Ir1 N1 C12 C7 174.1(4) . . . . ?
Ir1 N1 C12 C11 -5.9(5) . . . . ?
Ir1 N21 C25 C24 -4.6(11) . . . . ?
Ir1 N21 C25 C26 177.3(5) . . . . ?
Ir1 N21 C32 C27 -176.6(7) . . . . ?
Ir1 N21 C32 C31 3.4(7) . . . . ?
Ir1 C1 C2 C3 -160.6(12) . . . . ?
Ir1 C1 C4 S1 162.8(11) . . . . ?
Ir1 C1 C4 C5 -4.0(9) . . . . ?
Ir1 C21 C22 C23 -176.3(16) . . . . ?
Ir1 C21 C24 S21 177.2(12) . . . . ?
Ir1 C21 C24 C25 -8.6(12) . . . . ?
Ir1 N42 C50 C49 -179.2(9) . . . . ?
Cl1 C9 C10 Cl2 0.0(4) . . . . ?
Cl1 C9 C10 C11 180.0(2) . . . . ?
Cl2 C10 C11 C12 -179.9(2) . . . . ?
Cl21 C29 C30 Cl22 0.1(4) . . . . ?
Cl21 C29 C30 C31 180.0(2) . . . . ?
Cl22 C30 C31 C32 180.0(3) . . . . ?
S1 C4 C5 N1 -171.7(10) . . . . ?
S1 C4 C5 C6 17.2(16) . . . . ?
S21 C24 C25 N21 -178.6(12) . . . . ?
S21 C24 C25 C26 -1(2) . . . . ?
N1 C5 C6 N2 0.0(5) . . . . ?
N2 C7 C8 C9 179.9(3) . . . . ?
N2 C7 C12 N1 0.1(5) . . . . ?
N2 C7 C12 C11 -179.9(3) . . . . ?
N21 C25 C26 N22 -0.1(4) . . . . ?
N22 C27 C28 C29 -179.9(3) . . . . ?
N22 C27 C32 N21 -0.1(5) . . . . ?
N22 C27 C32 C31 179.9(3) . . . . ?
C1 C2 C3 S1 0.0(4) . . . . ?
C1 C4 C5 N1 -7.5(9) . . . . ?
C1 C4 C5 C6 -178.6(6) . . . . ?
C2 C1 C4 S1 0.1(4) . . . . ?
C2 C1 C4 C5 -166.7(12) . . . . ?
C3 S1 C4 C1 -0.1(4) . . . . ?
C3 S1 C4 C5 163.0(15) . . . . ?
C4 S1 C3 C2 0.0(4) . . . . ?
C4 C1 C2 C3 -0.1(3) . . . . ?
C4 C5 C6 N2 170.4(8) . . . . ?
C5 N1 C12 C7 -0.2(4) . . . . ?
C5 N1 C12 C11 179.8(3) . . . . ?
C6 N2 C7 C8 -179.8(3) . . . . ?
C6 N2 C7 C12 0.1(5) . . . . ?
C7 N2 C6 C5 -0.1(5) . . . . ?
C7 C8 C9 Cl1 180.0(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C7 C12 N1 180.0(3) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C8 C9 C10 Cl2 179.9(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 N1 180.0(3) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C12 N1 C5 C4 -170.3(8) . . . . ?
C12 N1 C5 C6 0.1(4) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
C21 C22 C23 S21 -0.1(4) . . . . ?
C21 C24 C25 N21 8.7(14) . . . . ?
C21 C24 C25 C26 -173.4(7) . . . . ?
C22 C21 C24 S21 -0.1(4) . . . . ?
C22 C21 C24 C25 174.2(18) . . . . ?
C23 S21 C24 C21 0.0(4) . . . . ?
C23 S21 C24 C25 -173(2) . . . . ?
C24 S21 C23 C22 0.0(4) . . . . ?
C24 C21 C22 C23 0.1(4) . . . . ?
C24 C25 C26 N22 -177.9(13) . . . . ?
C25 N21 C32 C27 0.0(4) . . . . ?
C25 N21 C32 C31 180.0(3) . . . . ?
C26 N22 C27 C28 180.0(3) . . . . ?
C26 N22 C27 C32 0.1(5) . . . . ?
C27 N22 C26 C25 0.0(5) . . . . ?
C27 C28 C29 Cl21 180.0(3) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C27 C32 N21 -180.0(3) . . . . ?
C28 C27 C32 C31 0.0(5) . . . . ?
C28 C29 C30 Cl22 -180.0(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 N21 180.0(3) . . . . ?
C30 C31 C32 C27 -0.1(5) . . . . ?
C32 N21 C25 C24 178.1(12) . . . . ?
C32 N21 C25 C26 0.1(3) . . . . ?
C32 C27 C28 C29 0.0(5) . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C45 C46 N42 Ir1 1.4(12) . . . . ?
C45 C46 N42 C50 -177.8(14) . . . . ?
C45 C46 C47 C48 177.6(16) . . . . ?
C44 C45 N41 Ir1 -172.2(8) . . . . ?
C44 C45 N41 C41 0.0 . . . . ?
C44 C45 C46 N42 172.5(8) . . . . ?
C44 C45 C46 C47 -5.2(15) . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C43 C42 C41 N41 0.0 . . . . ?
C42 C41 N41 Ir1 171.3(9) . . . . ?
C42 C41 N41 C45 0.0 . . . . ?
N41 C45 C44 C43 0.0 . . . . ?
N41 C45 C46 N42 -3.2(16) . . . . ?
N41 C45 C46 C47 179.1(8) . . . . ?
C46 C45 C44 C43 -175.7(15) . . . . ?
C46 C45 N41 Ir1 3.4(15) . . . . ?
C46 C45 N41 C41 175.7(15) . . . . ?
C46 N42 C50 C49 0.0 . . . . ?
N42 C46 C47 C48 0.0 . . . . ?
N42 C50 C49 C48 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C47 C46 N42 Ir1 179.3(8) . . . . ?
C47 C46 N42 C50 0.0 . . . . ?
Ir2 N51 C55 C54 23.6(8) . . . . ?
Ir2 N51 C55 C56 -165.8(5) . . . . ?
Ir2 N51 C62 C57 161.8(6) . . . . ?
Ir2 N51 C62 C61 -18.4(7) . . . . ?
Ir2 N71 C75 C74 -6.3(10) . . . . ?
Ir2 N71 C75 C76 158.2(6) . . . . ?
Ir2 N71 C82 C77 -155.4(8) . . . . ?
Ir2 N71 C82 C81 24.6(8) . . . . ?
Ir2 N91 C91 C92 -173.2(10) . . . . ?
Ir2 N91 C95 C94 173.8(11) . . . . ?
Ir2 N91 C95 C96 -6.9(15) . . . . ?
Ir2 C51 C52 C53 -165.2(13) . . . . ?
Ir2 C51 C54 S51 168.4(10) . . . . ?
Ir2 C51 C54 C55 -6.2(11) . . . . ?
Ir2 C71 C72 C73 -179.2(12) . . . . ?
Ir2 C71 C74 S71 179.4(9) . . . . ?
Ir2 C71 C74 C75 -6.0(10) . . . . ?
Cl51 C59 C60 Cl52 -0.1(4) . . . . ?
Cl51 C59 C60 C61 -180.0(3) . . . . ?
Cl52 C60 C61 C62 -179.9(2) . . . . ?
Cl71 C79 C80 Cl72 -0.1(4) . . . . ?
Cl71 C79 C80 C81 180.0(2) . . . . ?
Cl72 C80 C81 C82 -180.0(3) . . . . ?
S51 C54 C55 N51 173.5(9) . . . . ?
S51 C54 C55 C56 3.6(17) . . . . ?
S71 C74 C75 N71 -178.2(9) . . . . ?
S71 C74 C75 C76 17.4(18) . . . . ?
N51 C55 C56 N52 0.0(6) . . . . ?
N52 C57 C58 C59 179.9(3) . . . . ?
N52 C57 C62 N51 0.0(5) . . . . ?
N52 C57 C62 C61 -179.8(3) . . . . ?
N71 C75 C76 N72 -0.1(5) . . . . ?
N72 C77 C78 C79 -179.9(3) . . . . ?
N72 C77 C82 N71 -0.1(5) . . . . ?
N72 C77 C82 C81 179.9(4) . . . . ?
N91 C91 C92 C93 -0.2(6) . . . . ?
N91 C95 C96 C97 -177.7(9) . . . . ?
N91 C95 C96 N92 4.3(18) . . . . ?
C51 C52 C53 S51 -0.1(4) . . . . ?
C51 C54 C55 N51 -12.6(11) . . . . ?
C51 C54 C55 C56 177.5(7) . . . . ?
C52 C51 C54 S51 0.1(4) . . . . ?
C52 C51 C54 C55 -174.4(15) . . . . ?
C53 S51 C54 C51 -0.1(4) . . . . ?
C53 S51 C54 C55 174.0(16) . . . . ?
C54 S51 C53 C52 0.1(4) . . . . ?
C54 C51 C52 C53 0.0(4) . . . . ?
C54 C55 C56 N52 168.9(11) . . . . ?
C55 N51 C62 C57 0.1(4) . . . . ?
C55 N51 C62 C61 179.9(3) . . . . ?
C56 N52 C57 C58 180.0(3) . . . . ?
C56 N52 C57 C62 0.0(4) . . . . ?
C57 N52 C56 C55 0.1(5) . . . . ?
C57 C58 C59 Cl51 -179.9(3) . . . . ?
C57 C58 C59 C60 0.0(5) . . . . ?
C58 C57 C62 N51 179.9(3) . . . . ?
C58 C57 C62 C61 0.2(5) . . . . ?
C58 C59 C60 Cl52 180.0(2) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C61 C62 N51 -179.9(3) . . . . ?
C60 C61 C62 C57 -0.1(4) . . . . ?
C62 N51 C55 C54 -170.7(9) . . . . ?
C62 N51 C55 C56 -0.1(4) . . . . ?
C62 C57 C58 C59 -0.1(5) . . . . ?
C71 C72 C73 S71 0.0(4) . . . . ?
C71 C74 C75 N71 8.2(12) . . . . ?
C71 C74 C75 C76 -156.1(9) . . . . ?
C72 C71 C74 S71 0.0(4) . . . . ?
C72 C71 C74 C75 174.6(14) . . . . ?
C73 S71 C74 C71 0.0(4) . . . . ?
C73 S71 C74 C75 -173.8(16) . . . . ?
C74 S71 C73 C72 0.0(4) . . . . ?
C74 C71 C72 C73 0.0(4) . . . . ?
C74 C75 C76 N72 163.4(11) . . . . ?
C75 N71 C82 C77 -0.1(4) . . . . ?
C75 N71 C82 C81 180.0(3) . . . . ?
C76 N72 C77 C78 -179.9(3) . . . . ?
C76 N72 C77 C82 0.2(6) . . . . ?
C77 N72 C76 C75 -0.1(5) . . . . ?
C77 C78 C79 Cl71 -180.0(2) . . . . ?
C77 C78 C79 C80 0.0(5) . . . . ?
C78 C77 C82 N71 -180.0(2) . . . . ?
C78 C77 C82 C81 0.0(5) . . . . ?
C78 C79 C80 Cl72 180.0(3) . . . . ?
C78 C79 C80 C81 0.0(4) . . . . ?
C79 C80 C81 C82 0.0(5) . . . . ?
C80 C81 C82 N71 180.0(3) . . . . ?
C80 C81 C82 C77 0.0(6) . . . . ?
C82 N71 C75 C74 -164.4(10) . . . . ?
C82 N71 C75 C76 0.2(4) . . . . ?
C82 C77 C78 C79 0.0(5) . . . . ?
C91 N91 C95 C94 0.2(13) . . . . ?
C91 N91 C95 C96 179.5(15) . . . . ?
C91 C92 C93 C94 0.4(13) . . . . ?
C92 C93 C94 C95 -0.3(17) . . . . ?
C93 C94 C95 N91 0.0(16) . . . . ?
C93 C94 C95 C96 -179.3(17) . . . . ?
C94 C95 C96 C97 1.6(19) . . . . ?
C94 C95 C96 N92 -176.4(12) . . . . ?
C95 N91 C91 C92 -0.1(6) . . . . ?
C95 C96 C97 C98 -178.0(15) . . . . ?
C95 C96 N92 Ir2 0.8(13) . . . . ?
C95 C96 N92 C100 178.0(14) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C96 N92 Ir2 -177.2(8) . . . . ?
C97 C96 N92 C100 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 N92 0.0 . . . . ?
C99 C100 N92 Ir2 176.7(9) . . . . ?
C99 C100 N92 C96 0.0 . . . . ?
N92 C96 C97 C98 0.0 . . . . ?
Ir3 N101 C105 C104 -10.3(17) . . . . ?
Ir3 N101 C105 C106 169.1(9) . . . . ?
Ir3 N101 C112 C107 -166.6(11) . . . . ?
Ir3 N101 C112 C111 13.4(11) . . . . ?
Ir3 N121 C125 C124 -11.9(15) . . . . ?
Ir3 N121 C125 C126 168.3(11) . . . . ?
Ir3 N121 C132 C127 -166.2(12) . . . . ?
Ir3 N121 C132 C131 13.8(13) . . . . ?
Ir3 N141 C141 C142 168.3(18) . . . . ?
Ir3 N141 C145 C144 -168.8(19) . . . . ?
Ir3 N141 C145 C146 5(3) . . . . ?
Ir3 N142 C146 C145 -12(3) . . . . ?
Ir3 N142 C146 C147 167.2(18) . . . . ?
Ir3 N142 C150 C149 -166(2) . . . . ?
Ir3 C101 C102 C103 -179(2) . . . . ?
Ir3 C101 C104 S101 179.0(18) . . . . ?
Ir3 C101 C104 C105 -5(2) . . . . ?
Ir3 C121 C122 C123 174(2) . . . . ?
Ir3 C121 C124 S121 -175.8(16) . . . . ?
Ir3 C121 C124 C125 9(2) . . . . ?
Cl3 C109 C110 Cl10 0.0(4) . . . . ?
Cl3 C109 C110 C111 -180.0(3) . . . . ?
Cl4 C129 C130 Cl12 0.0(4) . . . . ?
Cl4 C129 C130 C131 -180.0(3) . . . . ?
Cl10 C110 C111 C112 180.0(3) . . . . ?
Cl12 C130 C131 C132 180.0(2) . . . . ?
S101 C104 C105 N101 -173.5(17) . . . . ?
S101 C104 C105 C106 7(3) . . . . ?
S121 C124 C125 N121 -172.2(17) . . . . ?
S121 C124 C125 C126 8(3) . . . . ?
N101 C105 C106 N102 -0.1(5) . . . . ?
N102 C107 C108 C109 -180.0(3) . . . . ?
N102 C107 C112 N101 0.0(5) . . . . ?
N102 C107 C112 C111 179.9(3) . . . . ?
N121 C125 C126 N122 0.0(5) . . . . ?
N122 C127 C128 C129 -180.0(3) . . . . ?
N122 C127 C132 N121 0.0(5) . . . . ?
N122 C127 C132 C131 179.9(3) . . . . ?
N141 C141 C142 C143 0.1(6) . . . . ?
N141 C145 C146 N142 5(4) . . . . ?
N141 C145 C146 C147 -175(2) . . . . ?
N142 C146 C147 C148 0.1(6) . . . . ?
C101 C102 C103 S101 0.0(4) . . . . ?
C101 C104 C105 N101 11(3) . . . . ?
C101 C104 C105 C106 -168.8(14) . . . . ?
C102 C101 C104 S101 0.0(5) . . . . ?
C102 C101 C104 C105 176(3) . . . . ?
C103 S101 C104 C101 0.0(4) . . . . ?
C103 S101 C104 C105 -176(3) . . . . ?
C104 S101 C103 C102 0.0(4) . . . . ?
C104 C101 C102 C103 0.0(4) . . . . ?
C104 C105 C106 N102 179.4(18) . . . . ?
C105 N101 C112 C107 0.0(4) . . . . ?
C105 N101 C112 C111 -180.0(3) . . . . ?
C106 N102 C107 C108 180.0(3) . . . . ?
C106 N102 C107 C112 0.0(5) . . . . ?
C107 N102 C106 C105 0.0(5) . . . . ?
C107 C108 C109 Cl3 180.0(3) . . . . ?
C107 C108 C109 C110 0.0(5) . . . . ?
C108 C107 C112 N101 -180.0(3) . . . . ?
C108 C107 C112 C111 -0.1(5) . . . . ?
C108 C109 C110 Cl10 180.0(2) . . . . ?
C108 C109 C110 C111 0.0(5) . . . . ?
C109 C110 C111 C112 -0.1(5) . . . . ?
C110 C111 C112 N101 180.0(3) . . . . ?
C110 C111 C112 C107 0.1(5) . . . . ?
C112 N101 C105 C104 -179.4(18) . . . . ?
C112 N101 C105 C106 0.1(4) . . . . ?
C112 C107 C108 C109 0.0(5) . . . . ?
C121 C122 C123 S121 0.0(5) . . . . ?
C121 C124 C125 N121 2(2) . . . . ?
C121 C124 C125 C126 -178.0(14) . . . . ?
C122 C121 C124 S121 0.0(4) . . . . ?
C122 C121 C124 C125 -175(3) . . . . ?
C123 S121 C124 C121 0.0(4) . . . . ?
C123 S121 C124 C125 175(3) . . . . ?
C124 S121 C123 C122 0.0(4) . . . . ?
C124 C121 C122 C123 0.0(4) . . . . ?
C124 C125 C126 N122 -179.9(18) . . . . ?
C125 N121 C132 C127 0.0(4) . . . . ?
C125 N121 C132 C131 -180.0(3) . . . . ?
C126 N122 C127 C128 180.0(3) . . . . ?
C126 N122 C127 C132 0.0(5) . . . . ?
C127 N122 C126 C125 0.0(5) . . . . ?
C127 C128 C129 Cl4 -180.0(2) . . . . ?
C127 C128 C129 C130 0.0(4) . . . . ?
C128 C127 C132 N121 -180.0(3) . . . . ?
C128 C127 C132 C131 0.0(5) . . . . ?
C128 C129 C130 Cl12 180.0(2) . . . . ?
C128 C129 C130 C131 0.0(5) . . . . ?
C129 C130 C131 C132 0.0(5) . . . . ?
C130 C131 C132 N121 180.0(3) . . . . ?
C130 C131 C132 C127 0.0(5) . . . . ?
C132 N121 C125 C124 179.9(17) . . . . ?
C132 N121 C125 C126 0.0(4) . . . . ?
C132 C127 C128 C129 0.0(5) . . . . ?
C141 N141 C145 C144 0.5(13) . . . . ?
C141 N141 C145 C146 174(3) . . . . ?
C141 C142 C143 C144 -0.5(13) . . . . ?
C142 C143 C144 C145 0.9(18) . . . . ?
C143 C144 C145 N141 -0.8(17) . . . . ?
C143 C144 C145 C146 -174(3) . . . . ?
C144 C145 C146 N142 178(2) . . . . ?
C144 C145 C146 C147 -1(4) . . . . ?
C145 N141 C141 C142 -0.1(6) . . . . ?
C145 C146 C147 C148 180(4) . . . . ?
C146 N142 C150 C149 -0.4(14) . . . . ?
C146 C147 C148 C149 -0.1(13) . . . . ?
C147 C148 C149 C150 0.0(18) . . . . ?
C148 C149 C150 N142 0.3(18) . . . . ?
C150 N142 C146 C145 -179(3) . . . . ?
C150 N142 C146 C147 0.2(6) . . . . ?
Ir4 N201 C205 C204 -8.0(19) . . . . ?
Ir4 N201 C205 C206 163.1(11) . . . . ?
Ir4 N201 C212 C207 -159.7(14) . . . . ?
Ir4 N201 C212 C211 20.3(14) . . . . ?
Ir4 N221 C225 C224 -8.1(19) . . . . ?
Ir4 N221 C225 C226 177.6(10) . . . . ?
Ir4 N221 C232 C227 -177.0(12) . . . . ?
Ir4 N221 C232 C231 3.0(12) . . . . ?
Ir4 N241 C241 C242 176.4(18) . . . . ?
Ir4 N241 C245 C244 -176.6(19) . . . . ?
Ir4 N241 C245 C246 11(3) . . . . ?
Ir4 N242 C246 C245 18(3) . . . . ?
Ir4 N242 C246 C247 -173(2) . . . . ?
Ir4 N242 C250 C249 172(2) . . . . ?
Ir4 C201 C202 C203 178(2) . . . . ?
Ir4 C201 C204 S201 -178(2) . . . . ?
Ir4 C201 C204 C205 8(3) . . . . ?
Ir4 C221 C222 C223 -173(3) . . . . ?
Ir4 C221 C224 S221 175.5(19) . . . . ?
Ir4 C221 C224 C225 1(3) . . . . ?
Cl5 C230 C231 C232 180.0(2) . . . . ?
Cl6 C229 C230 Cl5 0.0(4) . . . . ?
Cl6 C229 C230 C231 180.0(3) . . . . ?
Cl7 C209 C210 Cl20 0.0(4) . . . . ?
Cl7 C209 C210 C211 -180.0(3) . . . . ?
Cl20 C210 C211 C212 180.0(3) . . . . ?
S201 C204 C205 N201 -172.5(19) . . . . ?
S201 C204 C205 C206 17(3) . . . . ?
S221 C224 C225 N221 -168(2) . . . . ?
S221 C224 C225 C226 7(4) . . . . ?
N201 C205 C206 N202 0.0(5) . . . . ?
N202 C207 C208 C209 -180.0(3) . . . . ?
N202 C207 C212 N201 -0.1(5) . . . . ?
N202 C207 C212 C211 179.9(3) . . . . ?
N221 C225 C226 N222 0.0(5) . . . . ?
N222 C227 C228 C229 -179.9(3) . . . . ?
N222 C227 C232 N221 -0.1(5) . . . . ?
N222 C227 C232 C231 179.9(3) . . . . ?
N241 C241 C242 C243 -0.1(6) . . . . ?
N241 C245 C246 N242 -19(4) . . . . ?
N241 C245 C246 C247 173(2) . . . . ?
N242 C246 C247 C248 -0.1(6) . . . . ?
C201 C202 C203 S201 0.0(4) . . . . ?
C201 C204 C205 N201 0(3) . . . . ?
C201 C204 C205 C206 -170.3(16) . . . . ?
C202 C201 C204 S201 0.1(5) . . . . ?
C202 C201 C204 C205 -174(3) . . . . ?
C203 S201 C204 C201 -0.1(4) . . . . ?
C203 S201 C204 C205 173(4) . . . . ?
C204 S201 C203 C202 0.0(4) . . . . ?
C204 C201 C202 C203 0.0(4) . . . . ?
C204 C205 C206 N202 171(2) . . . . ?
C205 N201 C212 C207 0.0(4) . . . . ?
C205 N201 C212 C211 -180.0(3) . . . . ?
C206 N202 C207 C208 180.0(3) . . . . ?
C206 N202 C207 C212 0.1(5) . . . . ?
C207 N202 C206 C205 -0.1(5) . . . . ?
C207 C208 C209 Cl7 -180.0(3) . . . . ?
C207 C208 C209 C210 0.0(5) . . . . ?
C208 C207 C212 N201 -180.0(3) . . . . ?
C208 C207 C212 C211 0.0(5) . . . . ?
C208 C209 C210 Cl20 180.0(3) . . . . ?
C208 C209 C210 C211 0.0(5) . . . . ?
C209 C210 C211 C212 -0.1(5) . . . . ?
C210 C211 C212 N201 -180.0(3) . . . . ?
C210 C211 C212 C207 0.0(5) . . . . ?
C212 N201 C205 C204 -171(2) . . . . ?
C212 N201 C205 C206 0.0(4) . . . . ?
C212 C207 C208 C209 -0.1(5) . . . . ?
C221 C222 C223 S221 0.0(5) . . . . ?
C221 C224 C225 N221 5(3) . . . . ?
C221 C224 C225 C226 179.5(18) . . . . ?
C222 C221 C224 S221 0.0(4) . . . . ?
C222 C221 C224 C225 -174(4) . . . . ?
C223 S221 C224 C221 0.0(5) . . . . ?
C223 S221 C224 C225 174(4) . . . . ?
C224 S221 C223 C222 0.0(4) . . . . ?
C224 C221 C222 C223 0.0(5) . . . . ?
C224 C225 C226 N222 -174(2) . . . . ?
C225 N221 C232 C227 0.0(4) . . . . ?
C225 N221 C232 C231 -180.0(3) . . . . ?
C226 N222 C227 C228 180.0(3) . . . . ?
C226 N222 C227 C232 0.1(5) . . . . ?
C227 N222 C226 C225 0.0(5) . . . . ?
C227 C228 C229 Cl6 -180.0(2) . . . . ?
C227 C228 C229 C230 0.0(4) . . . . ?
C228 C227 C232 N221 -180.0(3) . . . . ?
C228 C227 C232 C231 0.0(5) . . . . ?
C228 C229 C230 Cl5 -180.0(2) . . . . ?
C228 C229 C230 C231 0.1(5) . . . . ?
C229 C230 C231 C232 -0.1(5) . . . . ?
C230 C231 C232 N221 180.0(3) . . . . ?
C230 C231 C232 C227 0.0(5) . . . . ?
C232 N221 C225 C224 174(2) . . . . ?
C232 N221 C225 C226 0.0(4) . . . . ?
C232 C227 C228 C229 0.0(5) . . . . ?
C241 N241 C245 C244 0.1(13) . . . . ?
C241 N241 C245 C246 -172(3) . . . . ?
C241 C242 C243 C244 0.2(13) . . . . ?
C242 C243 C244 C245 -0.2(18) . . . . ?
C243 C244 C245 N241 0.0(17) . . . . ?
C243 C244 C245 C246 171(3) . . . . ?
C244 C245 C246 N242 169(2) . . . . ?
C244 C245 C246 C247 1(4) . . . . ?
C245 N241 C241 C242 -0.1(6) . . . . ?
C245 C246 C247 C248 168(4) . . . . ?
C246 N242 C250 C249 -0.2(14) . . . . ?
C246 C247 C248 C249 0.1(13) . . . . ?
C247 C248 C249 C250 -0.2(18) . . . . ?
C248 C249 C250 N242 0.3(18) . . . . ?
C250 N242 C246 C245 -169(3) . . . . ?
C250 N242 C246 C247 0.1(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 94 electrons were 
found in a volume of 388Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.667[C2H3N] per Asymmetric Unit 
which account for 88 electrons 
per unit cell.
;
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 0.269 -0.012 0.256 182.7 47.2 '2 MeCN'
2 -0.269 0.012 0.744 182.7 48.0 '2 MeCN'
3 0.178 0.850 0.822 10.9 0.0 ?
4 0.822 0.150 0.178 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id SAF061
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 5.920
_oxdiff_exptl_absorpt_empirical_full_min 0.040
_vrf_PLAT971_Ir_L8               
;
PROBLEM: Check Calcd Resid. Dens.  1.28Ang From C51             4.96 eA-3  
RESPONSE: 
This is likely due to a combination of Fourier truncation artefacts caused by 
the iridium ions, was unable to suitably face-index the crystal at DLS to allow 
more specialized absorption correction programs to be run and that the crystal 
used was not completely single, with streaking observed in the b direction, but 
was best integrated as the single component
;

_vrf_PLAT084_Ir_L8               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: Know data quality is not good. Only worried about gross connectivity
which this still satisfies.
;
_vrf_PLAT250_Ir_L8               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note  
RESPONSE: Due to poor data quality it was deemed more sensible to not split 
multiple atoms. A consequence of this is leaving atoms with larger ellipsoids 
;
_vrf_PLAT260_Ir_L8               
;
PROBLEM: Large Average Ueq of Residue Including        P1      0.330 Check 
RESPONSE: Due to poor data quality it was deemed more sensible to not split 
multiple atoms. A consequence of this is leaving atoms with larger ellipsoids
;
_vrf_PLAT342_Ir_L8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02676 Ang.  
RESPONSE: Data quality is poor - only interested in connectivity and not 
investigating precise bond lengths in structure
;
_vrf_PLAT733_Ir_L8               
;
PROBLEM: Torsion Calc  -179.8(15), Rep    180.0(2) ......       7.50 s.u.-R
RESPONSE: Data quality is poor. This is a rounding issue 
;
