# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_3833
_database_code_depnum_ccdc_archive 'CCDC 2083211'
loop_
_audit_author_name
_audit_author_address
'Hiroki TAKEZAWA'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C113 H93 F18 Ir3 N17 O11 P3'
_chemical_formula_weight         2876.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.67351(12)
_cell_length_b                   34.7800(3)
_cell_length_c                   21.94284(18)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     11961.59(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    27380
_cell_measurement_theta_min      3.0860
_cell_measurement_theta_max      75.7760
_cell_oxdiff_length_a            15.67438(13)
_cell_oxdiff_length_b            34.7888(3)
_cell_oxdiff_length_c            21.93608(19)
_cell_oxdiff_angle_alpha         89.9330(7)
_cell_oxdiff_angle_beta          90.0295(7)
_cell_oxdiff_angle_gamma         90.0174(7)
_cell_oxdiff_volume              11961.59(18)
_cell_oxdiff_measurement_reflns_used 27380

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             5664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    7.501
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_T_min  0.86156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            49910
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.0134
_diffrn_reflns_theta_max         76.1804
_diffrn_measured_fraction_theta_max 0.9757
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350642000
_diffrn_orient_matrix_UB_12      -0.0413489000
_diffrn_orient_matrix_UB_13      0.0018871000
_diffrn_orient_matrix_UB_21      0.0226911000
_diffrn_orient_matrix_UB_22      0.0050815000
_diffrn_orient_matrix_UB_23      0.0678550000
_diffrn_orient_matrix_UB_31      -0.0889698000
_diffrn_orient_matrix_UB_32      -0.0150150000
_diffrn_orient_matrix_UB_33      0.0180096000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  17.00   0.50   26.73    --   46.87 -33.00 -46.00   88
  2  ω    -28.00   5.00   0.50   26.73    --   46.87 -19.00-150.00   66
  3  ω     74.00 120.00   0.50   26.73    --   46.87 125.00-180.00   92
  4  ω    -25.00  80.00   0.50   26.73    --   46.87 -97.00 119.00  210
  5  ω    -60.00 -31.00   0.50   35.34    -- -106.00  33.00 112.00   58
  6  ω    -87.00 -33.00   0.50   35.34    -- -106.00  57.00  60.00  108
  7  ω    -87.00 -33.00   0.50   35.34    -- -106.00  57.00 150.00  108
  8  ω    -87.00 -33.00   0.50   35.34    -- -106.00  57.00 120.00  108
  9  ω   -107.00 -33.00   0.50   35.34    -- -106.00 105.00 -41.00  148
 10  ω    -87.00 -33.00   0.50   35.34    -- -106.00  57.00 -30.00  108
 11  ω    -65.00 -32.00   0.50   35.34    -- -106.00  38.00 -90.00   66
 12  ω   -105.00 -33.00   0.50   35.34    -- -106.00  97.00-133.00  144
 13  ω   -127.00 -33.00   0.50   35.34    -- -106.00  77.00-150.00  188
 14  ω   -127.00 -33.00   0.50   35.34    -- -106.00  77.00  30.00  188
 15  ω   -120.00 -85.00   0.50   26.73    --  -46.87 -57.00   0.00   70
 16  ω   -177.00 -85.00   0.50   35.34    -- -106.00 -97.00 119.00  184
 17  ω   -177.00 -91.00   0.50   35.34    -- -106.00 -33.00 -46.00  172
 18  ω   -177.00 -86.00   0.50   35.34    -- -106.00 -99.00  90.00  182
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01282b3741552bbf1fe0521cac743b6f9502288dd49
;
_diffrn_oxdiff_digest_hkl        
;
011efd81274a2df1fa7b8f73fda604b24862fd
;
_reflns_number_total             12216
_reflns_number_gt                11345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+7.8495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12216
_refine_ls_number_parameters     790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27382(2) 0.31365(2) 0.58595(2) 0.02573(8) Uani 1 1 d . . . . .
Ir2 Ir 0.000000 0.03696(2) 0.750000 0.02625(9) Uani 1 2 d S T P . .
P1A P 0.21082(14) 0.41613(8) 0.91901(12) 0.0534(5) Uani 1 1 d . . . . .
P1B P 0.500000 0.11991(10) 0.750000 0.0820(15) Uani 1 2 d S T P . .
F1A F 0.1380(5) 0.4153(3) 0.8700(4) 0.095(3) Uani 1 1 d . . . . .
F1B F 0.4195(5) 0.1206(2) 0.7061(4) 0.096(3) Uani 1 1 d . . . . .
F2A F 0.2862(6) 0.4146(4) 0.9676(4) 0.127(4) Uani 1 1 d . . . . .
F2B F 0.5410(4) 0.1530(2) 0.7079(3) 0.0779(19) Uani 1 1 d . . . . .
F3B F 0.5410(8) 0.0879(2) 0.7084(6) 0.174(6) Uani 1 1 d . . . . .
O1A O 0.1744(4) 0.1850(2) 0.6068(3) 0.0596(17) Uani 1 1 d . . . . .
O1B O 0.0683(5) 0.3466(3) 0.7477(4) 0.079(2) Uani 1 1 d . . . . .
O1C O 0.4092(7) 0.1785(4) 0.5580(6) 0.125(4) Uani 1 1 d . . . . .
O1W O 0.2843(19) 0.5354(7) 0.9276(11) 0.130(9) Uani 0.5 1 d . . P . .
O2A O 0.1651(5) 0.1417(2) 0.6759(3) 0.0552(17) Uani 1 1 d . . . . .
O2C O 0.5395(9) 0.1935(5) 0.5427(12) 0.211(10) Uani 1 1 d . . . . .
N1 N 0.2882(4) 0.26913(16) 0.6571(2) 0.0269(13) Uani 1 1 d . . . . .
N2 N 0.0071(5) 0.08053(15) 0.8237(2) 0.0298(12) Uani 1 1 d . . . . .
N1A N 0.1931(5) 0.1533(2) 0.6271(3) 0.0457(17) Uani 1 1 d . . . . .
N1B N 0.000000 0.3635(4) 0.750000 0.065(3) Uani 1 2 d S T P . .
N1C N 0.4843(8) 0.1694(4) 0.5541(5) 0.092(4) Uani 1 1 d . . . . .
N3 N -0.1337(3) 0.31467(18) 0.9043(2) 0.0287(11) Uani 1 1 d . . . . .
N4 N 0.2996(4) 0.35348(19) 0.6528(3) 0.0349(15) Uani 1 1 d . . . . .
N5 N 0.2575(4) 0.27692(18) 0.5129(3) 0.0291(13) Uani 1 1 d . . . . .
N6 N 0.1304(4) 0.03433(16) 0.7573(3) 0.0327(12) Uani 1 1 d . . . . .
C1 C 0.2293(5) 0.26435(18) 0.7006(3) 0.0240(12) Uani 1 1 d . . . . .
H1 H 0.184468 0.282627 0.703848 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2311(5) 0.23327(18) 0.7417(3) 0.0261(12) Uani 1 1 d . . . . .
C1A C 0.2502(11) 0.1285(4) 0.5935(7) 0.100(5) Uani 1 1 d . . . . .
H1AA H 0.244214 0.133521 0.549806 0.150 Uiso 1 1 calc R U . . .
H1AB H 0.235942 0.101579 0.601968 0.150 Uiso 1 1 calc R U . . .
H1AC H 0.309148 0.133549 0.606089 0.150 Uiso 1 1 calc R U . . .
C1B C 0.000000 0.4068(5) 0.750000 0.099(6) Uani 1 2 d S T P . .
H1BA H 0.058882 0.416160 0.747978 0.148 Uiso 0.5 1 calc R U P . .
H1BB H -0.031893 0.416159 0.714587 0.148 Uiso 0.5 1 calc R U P . .
H1BC H -0.026989 0.416159 0.787435 0.148 Uiso 0.5 1 calc R U P . .
C1C C 0.5067(11) 0.1272(4) 0.5586(7) 0.097(4) Uani 1 1 d . . . . .
H1CA H 0.471529 0.112527 0.529942 0.145 Uiso 1 1 calc R U . . .
H1CB H 0.495891 0.118153 0.600204 0.145 Uiso 1 1 calc R U . . .
H1CC H 0.567091 0.123628 0.548655 0.145 Uiso 1 1 calc R U . . .
C3 C 0.3003(4) 0.2083(2) 0.7378(3) 0.0309(15) Uani 1 1 d . . . . .
H3 H 0.304027 0.186910 0.764528 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3631(5) 0.2146(2) 0.6956(4) 0.0361(16) Uani 1 1 d . . . . .
H4 H 0.411923 0.198408 0.694334 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3545(5) 0.2449(2) 0.6543(3) 0.0325(15) Uani 1 1 d . . . . .
H5 H 0.396660 0.248468 0.623684 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0432(4) 0.11544(18) 0.8149(3) 0.0253(13) Uani 1 1 d . . . . .
H6 H 0.068322 0.120913 0.776499 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0452(5) 0.14386(19) 0.8603(3) 0.0292(14) Uani 1 1 d . . . . .
C8 C 0.0157(5) 0.1344(2) 0.9171(3) 0.0347(15) Uani 1 1 d . . . . .
H8 H 0.019361 0.152492 0.949455 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0196(5) 0.0983(2) 0.9273(3) 0.0360(17) Uani 1 1 d . . . . .
H9 H -0.040375 0.091518 0.966514 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0239(5) 0.0725(2) 0.8798(3) 0.0349(17) Uani 1 1 d . . . . .
H10 H -0.049635 0.048176 0.886722 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0845(4) 0.2835(2) 0.8899(3) 0.0259(13) Uani 1 1 d . . . . .
H11 H -0.111090 0.259032 0.887786 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0029(5) 0.28593(19) 0.8780(3) 0.0281(13) Uani 1 1 d . . . . .
C13 C 0.0413(5) 0.3215(2) 0.8864(3) 0.0337(15) Uani 1 1 d . . . . .
H13 H 0.100921 0.324117 0.880019 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0061(6) 0.3529(2) 0.9037(4) 0.0406(17) Uani 1 1 d . . . . .
H14 H 0.020476 0.377130 0.910445 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0937(5) 0.3485(2) 0.9113(4) 0.0365(15) Uani 1 1 d . . . . .
H15 H -0.126673 0.370437 0.921881 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1603(4) 0.22758(19) 0.7855(3) 0.0263(13) Uani 1 1 d . . . . .
C17 C 0.1377(4) 0.1900(2) 0.8030(3) 0.0252(12) Uani 1 1 d . . . . .
H17 H 0.167555 0.168794 0.786016 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0728(4) 0.1834(2) 0.8444(3) 0.0249(12) Uani 1 1 d . . . . .
C19 C 0.0301(4) 0.21461(19) 0.8702(3) 0.0263(13) Uani 1 1 d . . . . .
H19 H -0.012970 0.210215 0.899786 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0498(4) 0.25217(18) 0.8531(3) 0.0236(12) Uani 1 1 d . . . . .
C21 C 0.1156(4) 0.25831(19) 0.8107(3) 0.0255(13) Uani 1 1 d . . . . .
H21 H 0.129856 0.283822 0.799034 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3823(5) 0.3657(2) 0.6558(3) 0.0331(15) Uani 1 1 d . . . . .
C23 C 0.4062(6) 0.3932(3) 0.6981(4) 0.0454(19) Uani 1 1 d . . . . .
H23 H 0.463216 0.402432 0.699023 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3472(6) 0.4070(2) 0.7386(4) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.363516 0.425676 0.767908 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2644(6) 0.3938(2) 0.7370(4) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.223304 0.402582 0.765643 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2429(5) 0.3674(2) 0.6922(3) 0.0392(17) Uani 1 1 d . . . . .
H26 H 0.185410 0.358922 0.689450 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4391(5) 0.3466(2) 0.6132(3) 0.0306(15) Uani 1 1 d . . . . .
C28 C 0.4019(4) 0.3175(2) 0.5762(3) 0.0322(14) Uani 1 1 d . . . . .
C29 C 0.4541(5) 0.2959(2) 0.5387(3) 0.0312(15) Uani 1 1 d . . . . .
H29 H 0.430267 0.275999 0.514345 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5417(5) 0.3031(2) 0.5365(3) 0.0363(16) Uani 1 1 d . . . . .
H30 H 0.577338 0.287552 0.511564 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5772(5) 0.3330(2) 0.5707(4) 0.0403(18) Uani 1 1 d . . . . .
H31 H 0.636540 0.338328 0.567900 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5264(5) 0.3545(2) 0.6083(4) 0.0370(17) Uani 1 1 d . . . . .
H32 H 0.550610 0.374999 0.631123 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2375(5) 0.2947(2) 0.4589(3) 0.0350(16) Uani 1 1 d . . . . .
C34 C 0.2194(5) 0.2727(2) 0.4086(4) 0.0431(17) Uani 1 1 d . . . . .
H34 H 0.198535 0.284694 0.372638 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2312(5) 0.2334(2) 0.4099(3) 0.0402(16) Uani 1 1 d . . . . .
H35 H 0.221443 0.218322 0.374413 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2572(5) 0.2164(2) 0.4630(4) 0.0396(18) Uani 1 1 d . . . . .
H36 H 0.267502 0.189467 0.464736 0.048 Uiso 1 1 calc R U . . .
C37 C 0.2681(5) 0.2391(2) 0.5140(3) 0.0316(14) Uani 1 1 d . . . . .
H37 H 0.283684 0.227171 0.551271 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2401(5) 0.3365(2) 0.4610(3) 0.0334(15) Uani 1 1 d . . . . .
C39 C 0.2638(5) 0.3525(2) 0.5176(3) 0.0319(15) Uani 1 1 d . . . . .
C40 C 0.2757(6) 0.3923(2) 0.5210(3) 0.0379(16) Uani 1 1 d . . . . .
H40 H 0.292030 0.403614 0.558607 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2639(6) 0.4155(2) 0.4697(4) 0.0459(19) Uani 1 1 d . . . . .
H41 H 0.272442 0.442512 0.472566 0.055 Uiso 1 1 calc R U . . .
C42 C 0.2400(6) 0.3994(2) 0.4152(4) 0.0467(19) Uani 1 1 d . . . . .
H42 H 0.231379 0.415381 0.380681 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2285(6) 0.3603(3) 0.4102(4) 0.0447(18) Uani 1 1 d . . . . .
H43 H 0.212662 0.349398 0.372103 0.054 Uiso 1 1 calc R U . . .
C44 C 0.1630(5) 0.0113(2) 0.8024(3) 0.0328(15) Uani 1 1 d . . . . .
C45 C 0.2497(5) 0.0072(2) 0.8093(4) 0.045(2) Uani 1 1 d . . . . .
H45 H 0.271063 -0.009665 0.839800 0.055 Uiso 1 1 calc R U . . .
C46 C 0.3054(6) 0.0268(3) 0.7732(4) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.365214 0.024183 0.778803 0.060 Uiso 1 1 calc R U . . .
C47 C 0.2738(6) 0.0505(3) 0.7285(4) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.311393 0.064197 0.702399 0.063 Uiso 1 1 calc R U . . .
C48 C 0.1862(5) 0.0542(2) 0.7220(4) 0.0390(17) Uani 1 1 d . . . . .
H48 H 0.164497 0.071190 0.691913 0.047 Uiso 1 1 calc R U . . .
C49 C 0.0117(5) -0.00274(19) 0.8172(3) 0.0298(15) Uani 1 1 d . . . . .
C50 C 0.0956(5) -0.0076(2) 0.8379(3) 0.0321(15) Uani 1 1 d . . . . .
C51 C 0.1127(6) -0.0286(2) 0.8906(4) 0.0419(18) Uani 1 1 d . . . . .
H51 H 0.169786 -0.031050 0.904657 0.050 Uiso 1 1 calc R U . . .
C52 C 0.0476(6) -0.0458(2) 0.9224(4) 0.0415(18) Uani 1 1 d . . . . .
H52 H 0.059158 -0.059588 0.958877 0.050 Uiso 1 1 calc R U . . .
C53 C -0.0346(5) -0.0430(2) 0.9008(3) 0.0365(17) Uani 1 1 d . . . . .
H53 H -0.079437 -0.055806 0.921698 0.044 Uiso 1 1 calc R U . . .
C54 C -0.0530(5) -0.02138(19) 0.8484(3) 0.0316(14) Uani 1 1 d . . . . .
H54 H -0.110191 -0.019531 0.834282 0.038 Uiso 1 1 calc R U . . .
F3A F 0.1512(10) 0.3939(10) 0.9676(8) 0.121(11) Uani 0.52(2) 1 d . . P A 1
F4A F 0.2287(13) 0.3735(4) 0.8871(7) 0.094(6) Uani 0.52(2) 1 d . . P A 1
F5A F 0.2684(10) 0.4346(5) 0.8698(5) 0.068(5) Uani 0.52(2) 1 d . . P A 1
F6A F 0.1932(13) 0.4533(5) 0.9515(7) 0.094(7) Uani 0.52(2) 1 d . . P A 1
F3A' F 0.1922(13) 0.3776(5) 0.9459(11) 0.087(8) Uani 0.48(2) 1 d . . P A 2
F4A' F 0.2859(9) 0.4024(7) 0.8792(7) 0.085(8) Uani 0.48(2) 1 d . . P A 2
F5A' F 0.2298(14) 0.4596(5) 0.8923(12) 0.112(9) Uani 0.48(2) 1 d . . P A 2
F6A' F 0.1317(15) 0.4350(7) 0.9556(12) 0.119(9) Uani 0.48(2) 1 d . . P A 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 C28 2.023(7) . ?
Ir1 C39 2.025(7) . ?
Ir1 N4 2.058(7) . ?
Ir1 N5 2.066(6) . ?
Ir1 N3 2.207(5) 3_556 ?
Ir1 N1 2.210(5) . ?
Ir2 C49 2.029(7) 3_556 ?
Ir2 C49 2.029(7) . ?
Ir2 N6 2.052(6) . ?
Ir2 N6 2.052(6) 3_556 ?
Ir2 N2 2.220(5) 3_556 ?
Ir2 N2 2.220(5) . ?
P1A F3A' 1.493(16) . ?
P1A F6A 1.501(14) . ?
P1A F4A' 1.541(14) . ?
P1A F5A 1.547(12) . ?
P1A F1A 1.568(7) . ?
P1A F2A 1.593(8) . ?
P1A F3A 1.614(14) . ?
P1A F6A' 1.617(17) . ?
P1A F5A' 1.649(16) . ?
P1A F4A 1.663(15) . ?
P1B F3B 1.576(10) 3_656 ?
P1B F3B 1.576(9) . ?
P1B F1B 1.589(6) . ?
P1B F1B 1.589(6) 3_656 ?
P1B F2B 1.609(8) . ?
P1B F2B 1.609(8) 3_656 ?
O1A N1A 1.225(10) . ?
O1B N1B 1.222(10) . ?
O1C N1C 1.222(15) . ?
O2A N1A 1.226(9) . ?
O2C N1C 1.231(19) . ?
N1 C1 1.339(8) . ?
N1 C5 1.339(9) . ?
N2 C10 1.352(9) . ?
N2 C6 1.354(9) . ?
N1A C1A 1.446(14) . ?
N1B C1B 1.50(2) . ?
N1C C1C 1.511(19) . ?
N3 C15 1.342(9) . ?
N3 C11 1.367(9) . ?
N4 C26 1.330(10) . ?
N4 C22 1.367(10) . ?
N5 C37 1.326(9) . ?
N5 C33 1.373(9) . ?
N6 C48 1.356(9) . ?
N6 C44 1.370(10) . ?
C1 C2 1.408(9) . ?
C2 C3 1.392(10) . ?
C2 C16 1.481(9) . ?
C3 C4 1.368(10) . ?
C4 C5 1.398(10) . ?
C6 C7 1.403(9) . ?
C7 C8 1.369(10) . ?
C7 C18 1.482(9) . ?
C8 C9 1.391(10) . ?
C9 C10 1.376(10) . ?
C11 C12 1.397(10) . ?
C12 C13 1.387(10) . ?
C12 C20 1.489(9) . ?
C13 C14 1.376(11) . ?
C14 C15 1.392(11) . ?
C16 C21 1.393(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.384(9) . ?
C18 C19 1.396(9) . ?
C19 C20 1.394(9) . ?
C20 C21 1.405(9) . ?
C22 C23 1.382(11) . ?
C22 C27 1.452(11) . ?
C23 C24 1.369(13) . ?
C24 C25 1.377(14) . ?
C25 C26 1.388(12) . ?
C27 C32 1.400(11) . ?
C27 C28 1.424(10) . ?
C28 C29 1.383(11) . ?
C29 C30 1.396(10) . ?
C30 C31 1.399(11) . ?
C31 C32 1.369(12) . ?
C33 C34 1.372(11) . ?
C33 C38 1.456(11) . ?
C34 C35 1.383(12) . ?
C35 C36 1.369(12) . ?
C36 C37 1.380(11) . ?
C38 C43 1.399(11) . ?
C38 C39 1.412(10) . ?
C39 C40 1.396(10) . ?
C40 C41 1.399(10) . ?
C41 C42 1.372(13) . ?
C42 C43 1.377(12) . ?
C44 C45 1.375(12) . ?
C44 C50 1.469(10) . ?
C45 C46 1.364(12) . ?
C46 C47 1.373(13) . ?
C47 C48 1.386(12) . ?
C49 C54 1.385(10) . ?
C49 C50 1.401(11) . ?
C50 C51 1.394(11) . ?
C51 C52 1.374(12) . ?
C52 C53 1.375(11) . ?
C53 C54 1.404(10) . ?

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
C28 Ir1 C39 87.4(3) . . ?
C28 Ir1 N4 80.6(3) . . ?
C39 Ir1 N4 95.4(3) . . ?
C28 Ir1 N5 94.7(3) . . ?
C39 Ir1 N5 80.1(3) . . ?
N4 Ir1 N5 173.6(2) . . ?
C28 Ir1 N3 175.3(3) . 3_556 ?
C39 Ir1 N3 89.1(3) . 3_556 ?
N4 Ir1 N3 96.6(2) . 3_556 ?
N5 Ir1 N3 87.8(2) . 3_556 ?
C28 Ir1 N1 91.1(2) . . ?
C39 Ir1 N1 176.9(3) . . ?
N4 Ir1 N1 87.0(2) . . ?
N5 Ir1 N1 97.3(2) . . ?
N3 Ir1 N1 92.6(2) 3_556 . ?
C49 Ir2 C49 94.2(4) 3_556 . ?
C49 Ir2 N6 96.7(3) 3_556 . ?
C49 Ir2 N6 79.8(3) . . ?
C49 Ir2 N6 79.8(3) 3_556 3_556 ?
C49 Ir2 N6 96.7(3) . 3_556 ?
N6 Ir2 N6 174.9(3) . 3_556 ?
C49 Ir2 N2 86.0(2) 3_556 3_556 ?
C49 Ir2 N2 177.7(3) . 3_556 ?
N6 Ir2 N2 97.9(3) . 3_556 ?
N6 Ir2 N2 85.6(3) 3_556 3_556 ?
C49 Ir2 N2 177.7(3) 3_556 . ?
C49 Ir2 N2 86.0(2) . . ?
N6 Ir2 N2 85.6(3) . . ?
N6 Ir2 N2 97.9(3) 3_556 . ?
N2 Ir2 N2 93.9(3) 3_556 . ?
F3A' P1A F4A' 95.4(14) . . ?
F6A P1A F5A 94.7(10) . . ?
F3A' P1A F1A 96.4(7) . . ?
F6A P1A F1A 102.0(8) . . ?
F4A' P1A F1A 99.3(6) . . ?
F5A P1A F1A 87.4(6) . . ?
F3A' P1A F2A 81.5(7) . . ?
F6A P1A F2A 81.2(8) . . ?
F4A' P1A F2A 78.6(6) . . ?
F5A P1A F2A 92.7(6) . . ?
F1A P1A F2A 176.8(7) . . ?
F6A P1A F3A 89.6(14) . . ?
F5A P1A F3A 175.7(14) . . ?
F1A P1A F3A 91.3(6) . . ?
F2A P1A F3A 88.4(6) . . ?
F3A' P1A F6A' 91.1(12) . . ?
F4A' P1A F6A' 173.2(13) . . ?
F1A P1A F6A' 77.9(11) . . ?
F2A P1A F6A' 104.5(11) . . ?
F3A' P1A F5A' 177.3(14) . . ?
F4A' P1A F5A' 86.9(13) . . ?
F1A P1A F5A' 84.6(8) . . ?
F2A P1A F5A' 97.7(8) . . ?
F6A' P1A F5A' 86.7(13) . . ?
F6A P1A F4A 176.3(10) . . ?
F5A P1A F4A 88.7(9) . . ?
F1A P1A F4A 79.4(7) . . ?
F2A P1A F4A 97.3(8) . . ?
F3A P1A F4A 87.0(13) . . ?
F3B P1B F3B 90.2(11) 3_656 . ?
F3B P1B F1B 92.2(4) 3_656 . ?
F3B P1B F1B 89.0(5) . . ?
F3B P1B F1B 89.0(5) 3_656 3_656 ?
F3B P1B F1B 92.2(4) . 3_656 ?
F1B P1B F1B 178.3(6) . 3_656 ?
F3B P1B F2B 179.3(7) 3_656 . ?
F3B P1B F2B 90.5(6) . . ?
F1B P1B F2B 87.6(4) . . ?
F1B P1B F2B 91.2(4) 3_656 . ?
F3B P1B F2B 90.5(6) 3_656 3_656 ?
F3B P1B F2B 179.3(7) . 3_656 ?
F1B P1B F2B 91.2(4) . 3_656 ?
F1B P1B F2B 87.6(4) 3_656 3_656 ?
F2B P1B F2B 88.8(5) . 3_656 ?
C1 N1 C5 119.3(6) . . ?
C1 N1 Ir1 121.3(4) . . ?
C5 N1 Ir1 119.2(5) . . ?
C10 N2 C6 117.7(6) . . ?
C10 N2 Ir2 120.3(5) . . ?
C6 N2 Ir2 122.0(4) . . ?
O1A N1A O2A 122.0(8) . . ?
O1A N1A C1A 120.0(8) . . ?
O2A N1A C1A 118.0(9) . . ?
O1B N1B O1B 122.4(14) 3_556 . ?
O1B N1B C1B 118.8(7) 3_556 . ?
O1B N1B C1B 118.8(7) . . ?
O1C N1C O2C 121.0(16) . . ?
O1C N1C C1C 118.1(15) . . ?
O2C N1C C1C 120.7(13) . . ?
C15 N3 C11 117.2(6) . . ?
C15 N3 Ir1 117.9(5) . 3_556 ?
C11 N3 Ir1 124.8(5) . 3_556 ?
C26 N4 C22 119.3(7) . . ?
C26 N4 Ir1 125.2(6) . . ?
C22 N4 Ir1 115.5(5) . . ?
C37 N5 C33 119.4(6) . . ?
C37 N5 Ir1 125.7(5) . . ?
C33 N5 Ir1 114.8(5) . . ?
C48 N6 C44 117.9(6) . . ?
C48 N6 Ir2 125.1(5) . . ?
C44 N6 Ir2 117.0(5) . . ?
N1 C1 C2 122.5(6) . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 C16 122.7(6) . . ?
C1 C2 C16 120.2(6) . . ?
C4 C3 C2 120.2(7) . . ?
C3 C4 C5 119.3(7) . . ?
N1 C5 C4 121.3(6) . . ?
N2 C6 C7 122.7(6) . . ?
C8 C7 C6 118.0(6) . . ?
C8 C7 C18 122.4(6) . . ?
C6 C7 C18 119.5(6) . . ?
C7 C8 C9 119.8(7) . . ?
C10 C9 C8 119.1(7) . . ?
N2 C10 C9 122.5(7) . . ?
N3 C11 C12 123.4(6) . . ?
C13 C12 C11 117.0(7) . . ?
C13 C12 C20 122.5(7) . . ?
C11 C12 C20 120.4(6) . . ?
C14 C13 C12 120.8(7) . . ?
C13 C14 C15 118.5(7) . . ?
N3 C15 C14 123.0(7) . . ?
C21 C16 C17 118.5(6) . . ?
C21 C16 C2 122.1(6) . . ?
C17 C16 C2 119.4(6) . . ?
C18 C17 C16 121.4(6) . . ?
C17 C18 C19 119.2(6) . . ?
C17 C18 C7 121.6(6) . . ?
C19 C18 C7 119.1(6) . . ?
C20 C19 C18 121.0(6) . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 C12 122.1(6) . . ?
C21 C20 C12 119.1(6) . . ?
C16 C21 C20 121.0(6) . . ?
N4 C22 C23 120.3(8) . . ?
N4 C22 C27 114.0(7) . . ?
C23 C22 C27 125.6(8) . . ?
C24 C23 C22 119.6(8) . . ?
C23 C24 C25 120.3(8) . . ?
C24 C25 C26 117.8(8) . . ?
N4 C26 C25 122.6(8) . . ?
C32 C27 C28 119.7(7) . . ?
C32 C27 C22 124.0(7) . . ?
C28 C27 C22 116.3(7) . . ?
C29 C28 C27 119.0(7) . . ?
C29 C28 Ir1 127.9(5) . . ?
C27 C28 Ir1 113.1(5) . . ?
C28 C29 C30 120.3(8) . . ?
C29 C30 C31 120.4(8) . . ?
C32 C31 C30 119.9(7) . . ?
C31 C32 C27 120.5(7) . . ?
N5 C33 C34 119.4(8) . . ?
N5 C33 C38 114.7(7) . . ?
C34 C33 C38 125.9(7) . . ?
C33 C34 C35 120.5(8) . . ?
C36 C35 C34 119.0(7) . . ?
C35 C36 C37 118.6(7) . . ?
N5 C37 C36 122.6(7) . . ?
C43 C38 C39 120.2(7) . . ?
C43 C38 C33 124.2(7) . . ?
C39 C38 C33 115.3(6) . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 Ir1 127.7(5) . . ?
C38 C39 Ir1 114.2(5) . . ?
C39 C40 C41 120.8(7) . . ?
C42 C41 C40 120.0(8) . . ?
C41 C42 C43 120.7(8) . . ?
C42 C43 C38 120.1(8) . . ?
N6 C44 C45 120.7(7) . . ?
N6 C44 C50 112.2(6) . . ?
C45 C44 C50 127.1(7) . . ?
C46 C45 C44 121.0(8) . . ?
C45 C46 C47 119.0(9) . . ?
C46 C47 C48 119.1(9) . . ?
N6 C48 C47 122.2(8) . . ?
C54 C49 C50 118.1(6) . . ?
C54 C49 Ir2 127.7(6) . . ?
C50 C49 Ir2 113.7(5) . . ?
C51 C50 C49 120.8(7) . . ?
C51 C50 C44 122.5(7) . . ?
C49 C50 C44 116.7(6) . . ?
C52 C51 C50 120.4(8) . . ?
C51 C52 C53 119.3(7) . . ?
C52 C53 C54 120.9(7) . . ?
C49 C54 C53 120.3(7) . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_exp_3863
_database_code_depnum_ccdc_archive 'CCDC 2083212'
loop_
_audit_author_name
_audit_author_address
'Hiroki TAKEZAWA'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H78 F18 Ir3 N12 P3'
_chemical_formula_weight         2555.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.8732(2)
_cell_length_b                   20.5915(2)
_cell_length_c                   32.4982(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11291.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.02(10)
_cell_measurement_reflns_used    11443
_cell_measurement_theta_min      2.5350
_cell_measurement_theta_max      72.6390

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             4992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.781
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.806
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.02(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            51626
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.5403
_diffrn_reflns_theta_max         76.5647
_diffrn_measured_fraction_theta_max 0.9172
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9848
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0805304000
_diffrn_orient_matrix_UB_12      0.0350257000
_diffrn_orient_matrix_UB_13      -0.0025195000
_diffrn_orient_matrix_UB_21      0.0379031000
_diffrn_orient_matrix_UB_22      -0.0617587000
_diffrn_orient_matrix_UB_23      -0.0181515000
_diffrn_orient_matrix_UB_31      -0.0202985000
_diffrn_orient_matrix_UB_32      0.0235415000
_diffrn_orient_matrix_UB_33      -0.0437364000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 107.00   0.50   82.31    --   47.70  30.00 -17.00  142
  2  ω    -22.00   4.00   0.50   82.31    --   47.70 -30.00-178.00   52
  3  ω    -25.00  22.00   0.50   82.31    --   47.70 -38.00  60.00   94
  4  ω    -25.00  22.00   0.50   82.31    --   47.70 -38.00 150.00   94
  5  ω    -70.00 -45.00   0.50   42.14    -- -106.00 100.00 172.00   50
  6  ω    -64.00 -33.00   0.50   42.14    -- -106.00  38.00 120.00   62
  7  ω    -59.00 -33.00   0.50   42.14    -- -106.00  77.00  90.00   52
  8  ω    -65.00 -33.00   0.50   42.14    -- -106.00  38.00  30.00   64
  9  ω    -64.00 -33.00   0.50   42.14    -- -106.00  38.00   0.00   62
 10  ω    -64.00 -36.00   0.50   42.14    -- -106.00  38.00 -60.00   56
 11  ω    -65.00 -33.00   0.50   42.14    -- -106.00  38.00 -90.00   64
 12  ω   -111.00 -33.00   0.50   42.14    -- -106.00 125.00   0.00  156
 13  ω   -117.00 -63.00   0.50   42.14    -- -106.00  77.00  90.00  108
 14  ω   -175.00-149.00   0.50   42.14    -- -106.00-109.00 -22.00   52
 15  ω   -147.00 -99.00   0.50   42.14    -- -106.00-109.00 -22.00   96
 16  ω   -122.00 -96.00   0.50   42.14    -- -106.00 -30.00-178.00   52
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01fdc27ad780aec445a72d232591eee16c00025cf81
;
_diffrn_oxdiff_digest_hkl        
;
01e85688b2f19b67bb8e08447953c3189e0f48
;
_reflns_number_total             21763
_reflns_number_gt                15172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.853
_reflns_Friedel_fraction_full    0.917

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5059 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21763
_refine_ls_number_parameters     1297
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38764(3) 0.94055(2) 0.57741(2) 0.03906(14) Uani 1 1 d . . . . .
Ir2 Ir 0.34883(3) 0.72720(3) 0.25613(2) 0.04192(14) Uani 1 1 d . . . . .
Ir3 Ir 0.42315(4) 0.40043(3) 0.52816(2) 0.04782(16) Uani 1 1 d . . . . .
P4 P 0.3768(2) 0.49717(17) 0.36156(12) 0.0523(9) Uani 1 1 d . . . . .
P11 P 0.3615(2) 0.91457(18) 0.39419(12) 0.0543(9) Uani 1 1 d . . . . .
P18 P 0.4094(2) 0.65840(18) 0.61036(14) 0.0598(11) Uani 1 1 d . . . . .
F5 F 0.3849(5) 0.5727(3) 0.3536(2) 0.064(2) Uani 1 1 d . . . . .
F6 F 0.3766(6) 0.4842(4) 0.3132(2) 0.071(3) Uani 1 1 d . . . . .
F7 F 0.2820(4) 0.5037(4) 0.3604(2) 0.058(2) Uani 1 1 d . . . . .
F8 F 0.3770(4) 0.5101(3) 0.4094(2) 0.0533(19) Uani 1 1 d . . . . .
F9 F 0.4709(5) 0.4900(4) 0.3619(3) 0.068(2) Uani 1 1 d . . . . .
F10 F 0.3668(5) 0.4205(3) 0.3689(2) 0.064(2) Uani 1 1 d . . . . .
F12 F 0.3823(5) 0.8858(4) 0.4388(2) 0.056(2) Uani 1 1 d . . . . .
F13 F 0.3503(5) 0.8427(4) 0.3767(2) 0.060(2) Uani 1 1 d . . . . .
F14 F 0.3724(5) 0.9866(4) 0.4113(3) 0.068(2) Uani 1 1 d . . . . .
F15 F 0.2695(4) 0.9158(4) 0.4072(2) 0.061(2) Uani 1 1 d . . . . .
F16 F 0.3377(6) 0.9422(4) 0.3500(2) 0.075(2) Uani 1 1 d . . . . .
F17 F 0.4518(5) 0.9117(4) 0.3804(3) 0.067(2) Uani 1 1 d . . . . .
F19 F 0.5022(5) 0.6743(4) 0.6118(3) 0.073(3) Uani 1 1 d . . . . .
F20 F 0.3967(5) 0.7054(4) 0.6496(2) 0.070(2) Uani 1 1 d . . . . .
F21 F 0.3968(5) 0.7191(3) 0.5799(3) 0.064(2) Uani 1 1 d . . . . .
F22 F 0.3189(5) 0.6415(4) 0.6102(3) 0.068(2) Uani 1 1 d . . . . .
F23 F 0.4238(6) 0.5984(4) 0.6403(3) 0.085(3) Uani 1 1 d . . . . .
F24 F 0.4208(5) 0.6129(3) 0.5704(3) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.4707(6) 0.9106(4) 0.5278(3) 0.038(2) Uani 1 1 d . . . . .
N31 N 0.4431(6) 0.6864(5) 0.2969(3) 0.043(3) Uani 1 1 d . . . . .
N43 N 0.4950(6) 0.4907(4) 0.5312(4) 0.044(3) Uani 1 1 d . . . . .
N60 N 0.4157(6) 0.8113(5) 0.2552(3) 0.042(2) Uani 1 1 d . . . . .
N72 N 0.4686(6) 0.9020(5) 0.6181(3) 0.041(2) Uani 1 1 d . . . . .
N79 N 0.3272(6) 0.4490(5) 0.4932(3) 0.041(2) Uani 1 1 d . . . . .
N90 N 0.3116(6) 0.8523(4) 0.5704(3) 0.038(2) Uani 1 1 d . . . . .
N91 N 0.2728(6) 0.7517(5) 0.3092(3) 0.042(3) Uani 1 1 d . . . . .
N103 N 0.3043(6) 0.9871(5) 0.5409(4) 0.046(3) Uani 1 1 d . . . . .
N115 N 0.2772(6) 0.6463(5) 0.2504(3) 0.046(3) Uani 1 1 d . . . . .
N132 N 0.4894(7) 0.3692(5) 0.4801(4) 0.054(3) Uani 1 1 d . . . . .
N144 N 0.3561(7) 0.4189(5) 0.5777(3) 0.054(3) Uani 1 1 d . . . . .
C1 C 0.4172(8) 0.7092(6) 0.2076(4) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.2672(9) 0.7621(7) 0.2159(4) 0.051(4) Uani 1 1 d . . . . .
C25 C 0.5192(6) 0.6896(6) 0.4060(4) 0.035(3) Uani 1 1 d . . . . .
C26 C 0.5282(7) 0.6366(5) 0.4337(4) 0.035(3) Uani 1 1 d . . . . .
H26 H 0.529810 0.593628 0.423022 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5346(6) 0.6459(5) 0.4753(4) 0.032(3) Uani 1 1 d . . . . .
C28 C 0.5330(7) 0.7104(5) 0.4907(4) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.538305 0.717348 0.519505 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5239(6) 0.7641(5) 0.4647(3) 0.031(2) Uani 1 1 d . . . . .
C30 C 0.5157(6) 0.7519(5) 0.4230(4) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.507199 0.787623 0.404999 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4560(7) 0.7047(6) 0.3357(4) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.424547 0.738885 0.346595 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5138(7) 0.6762(6) 0.3614(4) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.5623(8) 0.6286(6) 0.3433(4) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.603584 0.609127 0.358886 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5506(8) 0.6103(7) 0.3037(4) 0.053(4) Uani 1 1 d . . . . .
H35 H 0.583325 0.577863 0.291770 0.063 Uiso 1 1 calc R U . . .
C36 C 0.4897(8) 0.6395(6) 0.2801(4) 0.048(4) Uani 1 1 d . . . . .
H36 H 0.481288 0.626162 0.252491 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5227(6) 0.8313(6) 0.4795(4) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.4802(7) 0.8492(6) 0.5151(4) 0.041(3) Uani 1 1 d . . . . .
H38 H 0.456880 0.815594 0.531131 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5068(7) 0.9572(5) 0.5061(4) 0.038(3) Uani 1 1 d . . . . .
H40 H 0.500421 1.001083 0.514546 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5528(7) 0.9442(6) 0.4721(4) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.579329 0.978204 0.457991 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5594(7) 0.8817(5) 0.4592(4) 0.037(3) Uani 1 1 d . . . . .
H42 H 0.590291 0.872522 0.435442 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4984(8) 0.5356(5) 0.5010(4) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.468974 0.528285 0.476459 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5437(7) 0.5927(5) 0.5043(4) 0.034(3) Uani 1 1 d . . . . .
C46 C 0.5927(6) 0.5981(6) 0.5390(4) 0.039(3) Uani 1 1 d . . . . .
H46 H 0.626379 0.634768 0.542156 0.047 Uiso 1 1 calc R U . . .
C47 C 0.5919(7) 0.5500(5) 0.5684(4) 0.040(3) Uani 1 1 d . . . . .
H47 H 0.626620 0.552468 0.591387 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5411(8) 0.4990(6) 0.5646(4) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.538030 0.468125 0.586304 0.057 Uiso 1 1 calc R U . . .
C50 C 0.4738(9) 0.7579(7) 0.1988(4) 0.050(4) Uani 1 1 d . . . . .
C51 C 0.5303(10) 0.7492(8) 0.1677(5) 0.065(4) Uani 1 1 d . . . . .
H51 H 0.569170 0.781707 0.162755 0.078 Uiso 1 1 calc R U . . .
C52 C 0.5295(10) 0.6931(9) 0.1442(5) 0.076(5) Uani 1 1 d . . . . .
H52 H 0.567034 0.688700 0.122582 0.091 Uiso 1 1 calc R U . . .
C53 C 0.4771(11) 0.6443(8) 0.1508(4) 0.069(5) Uani 1 1 d . . . . .
H53 H 0.477680 0.606308 0.134245 0.083 Uiso 1 1 calc R U . . .
C54 C 0.4199(9) 0.6519(7) 0.1839(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.383864 0.617663 0.189690 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4708(8) 0.8164(7) 0.2240(5) 0.052(4) Uani 1 1 d . . . . .
C56 C 0.5109(10) 0.8716(8) 0.2188(5) 0.060(4) Uani 1 1 d . . . . .
H56 H 0.548825 0.874096 0.197252 0.072 Uiso 1 1 calc R U . . .
C57 C 0.4991(9) 0.9254(8) 0.2436(5) 0.062(4) Uani 1 1 d . . . . .
H57 H 0.526836 0.964804 0.238796 0.074 Uiso 1 1 calc R U . . .
C58 C 0.4458(10) 0.9197(7) 0.2755(5) 0.066(4) Uani 1 1 d . . . . .
H58 H 0.436963 0.954963 0.293755 0.079 Uiso 1 1 calc R U . . .
C59 C 0.4048(9) 0.8609(6) 0.2804(4) 0.047(4) Uani 1 1 d . . . . .
H59 H 0.368316 0.856632 0.302540 0.057 Uiso 1 1 calc R U . . .
C61 C 0.5144(7) 1.0114(6) 0.6177(4) 0.039(3) Uani 1 1 d . . . . .
C62 C 0.5621(8) 1.0638(6) 0.6289(4) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.604335 1.057478 0.647840 0.058 Uiso 1 1 calc R U . . .
C63 C 0.5485(9) 1.1236(7) 0.6131(5) 0.059(4) Uani 1 1 d . . . . .
H63 H 0.580846 1.158956 0.621542 0.070 Uiso 1 1 calc R U . . .
C64 C 0.4891(9) 1.1343(7) 0.5852(5) 0.058(4) Uani 1 1 d . . . . .
H64 H 0.481081 1.176533 0.574208 0.069 Uiso 1 1 calc R U . . .
C65 C 0.4407(8) 1.0835(5) 0.5729(4) 0.046(3) Uani 1 1 d . . . . .
H65 H 0.399945 1.091133 0.553309 0.055 Uiso 1 1 calc R U . . .
C66 C 0.4513(7) 1.0212(6) 0.5890(4) 0.039(3) Uani 1 1 d . . . . .
C67 C 0.5240(8) 0.9451(6) 0.6327(4) 0.043(3) Uani 1 1 d . . . . .
C68 C 0.5817(9) 0.9247(6) 0.6594(4) 0.051(3) Uani 1 1 d . . . . .
H68 H 0.619113 0.954834 0.670015 0.062 Uiso 1 1 calc R U . . .
C69 C 0.5853(9) 0.8601(7) 0.6710(5) 0.062(4) Uani 1 1 d . . . . .
H69 H 0.626157 0.845117 0.688699 0.075 Uiso 1 1 calc R U . . .
C70 C 0.5286(10) 0.8181(7) 0.6564(5) 0.061(4) Uani 1 1 d . . . . .
H70 H 0.528661 0.773977 0.664949 0.074 Uiso 1 1 calc R U . . .
C71 C 0.4722(7) 0.8398(6) 0.6296(4) 0.044(3) Uani 1 1 d . . . . .
H71 H 0.434551 0.809973 0.618899 0.053 Uiso 1 1 calc R U . . .
C73 C 0.2488(6) 0.6141(5) 0.4650(4) 0.039(3) Uani 1 1 d . . . . .
C74 C 0.2396(7) 0.6414(5) 0.4257(4) 0.036(3) Uani 1 1 d . . . . .
H74 H 0.235505 0.613618 0.402415 0.043 Uiso 1 1 calc R U . . .
C75 C 0.2362(6) 0.7085(5) 0.4201(4) 0.032(2) Uani 1 1 d . . . . .
C76 C 0.2438(6) 0.7478(5) 0.4550(4) 0.036(3) Uani 1 1 d . . . . .
H76 H 0.244037 0.793559 0.451486 0.043 Uiso 1 1 calc R U . . .
C77 C 0.2511(6) 0.7228(6) 0.4944(4) 0.037(3) Uani 1 1 d . . . . .
C78 C 0.2550(7) 0.6554(6) 0.4989(4) 0.038(3) Uani 1 1 d . . . . .
H78 H 0.261906 0.637342 0.525608 0.045 Uiso 1 1 calc R U . . .
C80 C 0.3117(7) 0.5131(6) 0.4934(4) 0.040(3) Uani 1 1 d . . . . .
H80 H 0.342603 0.540024 0.510935 0.049 Uiso 1 1 calc R U . . .
C81 C 0.2535(7) 0.5424(6) 0.4696(4) 0.040(3) Uani 1 1 d . . . . .
C82 C 0.2034(7) 0.5006(6) 0.4461(4) 0.041(3) Uani 1 1 d . . . . .
H82 H 0.161870 0.517804 0.429627 0.049 Uiso 1 1 calc R U . . .
C83 C 0.2169(8) 0.4350(7) 0.4478(4) 0.044(3) Uani 1 1 d . . . . .
H83 H 0.183082 0.406098 0.433315 0.053 Uiso 1 1 calc R U . . .
C84 C 0.2777(8) 0.4111(6) 0.4700(4) 0.046(3) Uani 1 1 d . . . . .
H84 H 0.286707 0.365596 0.469429 0.056 Uiso 1 1 calc R U . . .
C85 C 0.2990(6) 0.8219(5) 0.5348(4) 0.034(3) Uani 1 1 d . . . . .
H85 H 0.320262 0.840103 0.510342 0.041 Uiso 1 1 calc R U . . .
C86 C 0.2550(6) 0.7632(5) 0.5321(4) 0.036(3) Uani 1 1 d . . . . .
C87 C 0.2174(8) 0.7427(6) 0.5679(4) 0.043(3) Uani 1 1 d . . . . .
H87 H 0.185451 0.704675 0.567492 0.052 Uiso 1 1 calc R U . . .
C88 C 0.2261(8) 0.7772(6) 0.6040(4) 0.048(3) Uani 1 1 d . . . . .
H88 H 0.198633 0.764686 0.628286 0.057 Uiso 1 1 calc R U . . .
C89 C 0.2753(7) 0.8300(6) 0.6041(4) 0.038(3) Uani 1 1 d . . . . .
H89 H 0.284248 0.851906 0.629380 0.046 Uiso 1 1 calc R U . . .
C92 C 0.2714(7) 0.7194(6) 0.3454(4) 0.040(3) Uani 1 1 d . . . . .
H92 H 0.302910 0.681303 0.347702 0.048 Uiso 1 1 calc R U . . .
C93 C 0.2272(7) 0.7380(6) 0.3793(4) 0.044(3) Uani 1 1 d . . . . .
C94 C 0.1764(7) 0.7914(6) 0.3748(4) 0.045(3) Uani 1 1 d . . . . .
H94 H 0.145652 0.806229 0.397452 0.054 Uiso 1 1 calc R U . . .
C95 C 0.1713(10) 0.8233(7) 0.3358(4) 0.062(4) Uani 1 1 d . . . . .
H95 H 0.133848 0.856947 0.331151 0.074 Uiso 1 1 calc R U . . .
C96 C 0.2222(8) 0.8038(6) 0.3053(4) 0.044(3) Uani 1 1 d . . . . .
H96 H 0.222541 0.827456 0.280201 0.052 Uiso 1 1 calc R U . . .
C97 C 0.2415(7) 1.0027(6) 0.6059(5) 0.049(4) Uani 1 1 d . . . . .
C98 C 0.1814(9) 1.0206(6) 0.6330(6) 0.064(4) Uani 1 1 d . . . . .
H98 H 0.133563 1.038404 0.622559 0.077 Uiso 1 1 calc R U . . .
C99 C 0.1905(10) 1.0129(8) 0.6748(7) 0.077(6) Uani 1 1 d . . . . .
H99 H 0.148512 1.024756 0.692724 0.093 Uiso 1 1 calc R U . . .
C100 C 0.2594(11) 0.9882(8) 0.6908(5) 0.069(5) Uani 1 1 d . . . . .
H100 H 0.266395 0.985760 0.719749 0.082 Uiso 1 1 calc R U . . .
C101 C 0.3202(10) 0.9664(6) 0.6640(4) 0.054(4) Uani 1 1 d . . . . .
H101 H 0.367164 0.948213 0.675352 0.065 Uiso 1 1 calc R U . . .
C102 C 0.3123(8) 0.9711(6) 0.6216(4) 0.046(3) Uani 1 1 d . . . . .
C104 C 0.2399(8) 1.0108(6) 0.5619(5) 0.048(4) Uani 1 1 d . . . . .
C105 C 0.1804(9) 1.0410(6) 0.5398(5) 0.058(4) Uani 1 1 d . . . . .
H105 H 0.133380 1.054213 0.553529 0.070 Uiso 1 1 calc R U . . .
C106 C 0.1884(8) 1.0521(7) 0.4984(5) 0.059(4) Uani 1 1 d . . . . .
H106 H 0.149400 1.076051 0.483763 0.071 Uiso 1 1 calc R U . . .
C107 C 0.2554(9) 1.0272(7) 0.4780(5) 0.061(4) Uani 1 1 d . . . . .
H107 H 0.262048 1.032887 0.449160 0.073 Uiso 1 1 calc R U . . .
C108 C 0.3111(9) 0.9945(6) 0.5009(5) 0.050(3) Uani 1 1 d . . . . .
H108 H 0.356002 0.976723 0.487384 0.060 Uiso 1 1 calc R U . . .
C110 C 0.2035(9) 0.7188(7) 0.2085(4) 0.056(4) Uani 1 1 d . . . . .
C111 C 0.1400(9) 0.7377(8) 0.1832(5) 0.071(5) Uani 1 1 d . . . . .
H111 H 0.096406 0.709343 0.178921 0.085 Uiso 1 1 calc R U . . .
C112 C 0.1416(10) 0.7990(8) 0.1643(5) 0.073(5) Uani 1 1 d . . . . .
H112 H 0.099817 0.812123 0.146520 0.088 Uiso 1 1 calc R U . . .
C113 C 0.2017(10) 0.8381(8) 0.1714(5) 0.069(5) Uani 1 1 d . . . . .
H113 H 0.202772 0.879211 0.158115 0.083 Uiso 1 1 calc R U . . .
C114 C 0.2646(10) 0.8214(7) 0.1980(4) 0.056(4) Uani 1 1 d . . . . .
H114 H 0.305423 0.852063 0.203336 0.068 Uiso 1 1 calc R U . . .
C116 C 0.2091(8) 0.6559(7) 0.2270(4) 0.050(4) Uani 1 1 d . . . . .
C117 C 0.1576(11) 0.6054(8) 0.2227(5) 0.069(4) Uani 1 1 d . . . . .
H117 H 0.111229 0.611172 0.206575 0.083 Uiso 1 1 calc R U . . .
C118 C 0.1707(10) 0.5472(8) 0.2408(5) 0.073(5) Uani 1 1 d . . . . .
H118 H 0.132954 0.513333 0.237600 0.087 Uiso 1 1 calc R U . . .
C119 C 0.2394(10) 0.5361(7) 0.2641(5) 0.066(4) Uani 1 1 d . . . . .
H119 H 0.250096 0.495203 0.276463 0.079 Uiso 1 1 calc R U . . .
C120 C 0.2913(8) 0.5890(7) 0.2681(4) 0.052(4) Uani 1 1 d . . . . .
H120 H 0.338218 0.583751 0.283896 0.063 Uiso 1 1 calc R U . . .
C121 C 0.5618(9) 0.3165(6) 0.5330(6) 0.059(4) Uani 1 1 d . . . . .
C122 C 0.6261(11) 0.2814(7) 0.5499(6) 0.086(6) Uani 1 1 d . . . . .
H122 H 0.663799 0.261278 0.532317 0.103 Uiso 1 1 calc R U . . .
C123 C 0.6338(11) 0.2767(9) 0.5918(7) 0.093(7) Uani 1 1 d . . . . .
H123 H 0.676297 0.252559 0.603423 0.111 Uiso 1 1 calc R U . . .
C124 C 0.5800(13) 0.3068(9) 0.6169(6) 0.084(6) Uani 1 1 d . . . . .
H124 H 0.585729 0.302424 0.645849 0.101 Uiso 1 1 calc R U . . .
C125 C 0.5161(9) 0.3442(7) 0.6015(6) 0.067(5) Uani 1 1 d . . . . .
H125 H 0.479884 0.364993 0.619587 0.081 Uiso 1 1 calc R U . . .
C126 C 0.5080(10) 0.3498(7) 0.5578(5) 0.061(4) Uani 1 1 d . . . . .
C127 C 0.5487(8) 0.3249(6) 0.4910(5) 0.055(4) Uani 1 1 d . . . . .
C128 C 0.5891(9) 0.2941(7) 0.4579(6) 0.067(5) Uani 1 1 d . . . . .
H128 H 0.627775 0.262126 0.464240 0.081 Uiso 1 1 calc R U . . .
C129 C 0.5746(9) 0.3086(7) 0.4167(6) 0.071(5) Uani 1 1 d . . . . .
H129 H 0.602647 0.287078 0.395317 0.086 Uiso 1 1 calc R U . . .
C130 C 0.5180(9) 0.3555(7) 0.4077(4) 0.054(4) Uani 1 1 d . . . . .
H130 H 0.507982 0.368104 0.380060 0.065 Uiso 1 1 calc R U . . .
C131 C 0.4760(8) 0.3836(6) 0.4402(5) 0.052(4) Uani 1 1 d . . . . .
H131 H 0.436001 0.414460 0.433861 0.063 Uiso 1 1 calc R U . . .
C133 C 0.3140(8) 0.3106(7) 0.5660(5) 0.061(4) Uani 1 1 d . . . . .
C134 C 0.2763(10) 0.2528(7) 0.5765(6) 0.077(4) Uani 1 1 d . . . . .
H134 H 0.245506 0.249772 0.600908 0.092 Uiso 1 1 calc R U . . .
C135 C 0.2847(10) 0.1988(7) 0.5503(6) 0.079(5) Uani 1 1 d . . . . .
H135 H 0.259921 0.158719 0.557017 0.094 Uiso 1 1 calc R U . . .
C136 C 0.3290(10) 0.2044(7) 0.5147(6) 0.075(5) Uani 1 1 d . . . . .
H136 H 0.332384 0.168820 0.496200 0.089 Uiso 1 1 calc R U . . .
C137 C 0.3685(8) 0.2615(5) 0.5061(5) 0.060(4) Uani 1 1 d . . . . .
H137 H 0.400915 0.263909 0.482258 0.072 Uiso 1 1 calc R U . . .
C138 C 0.3619(8) 0.3145(6) 0.5310(5) 0.057(3) Uani 1 1 d . . . . .
C139 C 0.3070(9) 0.3706(7) 0.5903(4) 0.053(4) Uani 1 1 d . . . . .
C140 C 0.2512(11) 0.3790(8) 0.6219(6) 0.079(5) Uani 1 1 d . . . . .
H140 H 0.216985 0.344707 0.630131 0.094 Uiso 1 1 calc R U . . .
C141 C 0.2481(12) 0.4380(9) 0.6403(5) 0.088(6) Uani 1 1 d . . . . .
H141 H 0.210268 0.445581 0.661347 0.106 Uiso 1 1 calc R U . . .
C142 C 0.2989(11) 0.4875(10) 0.6289(5) 0.082(6) Uani 1 1 d . . . . .
H142 H 0.297597 0.528095 0.642826 0.098 Uiso 1 1 calc R U . . .
C143 C 0.3497(10) 0.4776(6) 0.5983(4) 0.057(4) Uani 1 1 d . . . . .
H143 H 0.383125 0.512415 0.590129 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C66 2.012(13) . ?
Ir1 C102 2.017(14) . ?
Ir1 N72 2.060(10) . ?
Ir1 N103 2.074(12) . ?
Ir1 N1 2.225(10) . ?
Ir1 N90 2.237(9) . ?
Ir2 C1 1.988(14) . ?
Ir2 C2 2.031(15) . ?
Ir2 N115 2.066(11) . ?
Ir2 N60 2.067(10) . ?
Ir2 N91 2.207(10) . ?
Ir2 N31 2.234(10) . ?
Ir3 N144 2.005(13) . ?
Ir3 C126 2.017(17) . ?
Ir3 N132 2.026(13) . ?
Ir3 C138 2.051(12) . ?
Ir3 N79 2.216(10) . ?
Ir3 N43 2.222(9) . ?
P4 F8 1.578(8) . ?
P4 F5 1.583(8) . ?
P4 F6 1.594(9) . ?
P4 F9 1.595(9) . ?
P4 F7 1.605(9) . ?
P4 F10 1.606(8) . ?
P11 F17 1.591(9) . ?
P11 F14 1.595(9) . ?
P11 F16 1.595(9) . ?
P11 F13 1.598(8) . ?
P11 F12 1.605(8) . ?
P11 F15 1.609(9) . ?
P18 F22 1.566(10) . ?
P18 F23 1.591(9) . ?
P18 F19 1.600(9) . ?
P18 F21 1.609(9) . ?
P18 F24 1.612(9) . ?
P18 F20 1.614(9) . ?
N1 C40 1.336(14) . ?
N1 C38 1.339(14) . ?
N31 C32 1.334(15) . ?
N31 C36 1.359(15) . ?
N43 C48 1.348(16) . ?
N43 C44 1.348(16) . ?
N60 C59 1.324(15) . ?
N60 C55 1.378(17) . ?
N72 C71 1.335(16) . ?
N72 C67 1.374(16) . ?
N79 C80 1.347(15) . ?
N79 C84 1.370(15) . ?
N90 C85 1.330(15) . ?
N90 C89 1.336(15) . ?
N91 C92 1.353(15) . ?
N91 C96 1.376(15) . ?
N103 C108 1.313(17) . ?
N103 C104 1.373(17) . ?
N115 C120 1.334(16) . ?
N115 C116 1.392(17) . ?
N132 C131 1.348(18) . ?
N132 C127 1.400(17) . ?
N144 C139 1.358(16) . ?
N144 C143 1.386(17) . ?
C1 C54 1.411(17) . ?
C1 C50 1.414(19) . ?
C2 C114 1.354(19) . ?
C2 C110 1.418(19) . ?
C25 C30 1.397(16) . ?
C25 C26 1.423(16) . ?
C25 C33 1.478(17) . ?
C26 C27 1.370(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(16) . ?
C27 C45 1.453(15) . ?
C28 C29 1.401(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(16) . ?
C29 C37 1.466(15) . ?
C30 H30 0.9500 . ?
C32 C33 1.413(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(17) . ?
C34 C35 1.354(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.377(16) . ?
C37 C38 1.411(17) . ?
C38 H38 0.9500 . ?
C40 C41 1.377(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.358(16) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C45 1.408(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.403(16) . ?
C46 C47 1.377(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(16) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 C51 1.40(2) . ?
C50 C55 1.457(19) . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.36(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.45(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.33(2) . ?
C56 C57 1.38(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.38(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.404(18) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.394(17) . ?
C61 C66 1.432(18) . ?
C61 C67 1.457(18) . ?
C62 C63 1.36(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(17) . ?
C65 H65 0.9500 . ?
C67 C68 1.372(19) . ?
C68 C69 1.383(19) . ?
C68 H68 0.9500 . ?
C69 C70 1.37(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(19) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C78 1.396(17) . ?
C73 C74 1.407(17) . ?
C73 C81 1.485(17) . ?
C74 C75 1.394(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.399(16) . ?
C75 C93 1.464(17) . ?
C76 C77 1.386(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.398(16) . ?
C77 C86 1.483(16) . ?
C78 H78 0.9500 . ?
C80 C81 1.390(17) . ?
C80 H80 0.9500 . ?
C81 C82 1.427(17) . ?
C82 C83 1.372(18) . ?
C82 H82 0.9500 . ?
C83 C84 1.344(18) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.420(15) . ?
C85 H85 0.9500 . ?
C86 C87 1.391(17) . ?
C87 C88 1.381(17) . ?
C87 H87 0.9500 . ?
C88 C89 1.367(17) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C92 C93 1.387(17) . ?
C92 H92 0.9500 . ?
C93 C94 1.402(17) . ?
C94 C95 1.431(19) . ?
C94 H94 0.9500 . ?
C95 C96 1.372(19) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.39(2) . ?
C97 C104 1.44(2) . ?
C97 C102 1.453(19) . ?
C98 C99 1.37(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.37(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.42(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.391(18) . ?
C101 H101 0.9500 . ?
C104 C105 1.381(19) . ?
C105 C106 1.37(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.41(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.375(19) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C110 C111 1.41(2) . ?
C110 C116 1.43(2) . ?
C111 C112 1.40(2) . ?
C111 H111 0.9500 . ?
C112 C113 1.31(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.41(2) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C116 C117 1.363(19) . ?
C117 C118 1.35(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.40(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.404(19) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C127 1.39(2) . ?
C121 C126 1.39(2) . ?
C121 C122 1.41(2) . ?
C122 C123 1.37(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.37(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.42(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.43(2) . ?
C125 H125 0.9500 . ?
C127 C128 1.42(2) . ?
C128 C129 1.40(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.39(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.397(19) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C133 C134 1.393(19) . ?
C133 C138 1.40(2) . ?
C133 C139 1.47(2) . ?
C134 C135 1.41(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.38(2) . ?
C135 H135 0.9500 . ?
C136 C137 1.380(19) . ?
C136 H136 0.9500 . ?
C137 C138 1.364(19) . ?
C137 H137 0.9500 . ?
C139 C140 1.40(2) . ?
C140 C141 1.35(2) . ?
C140 H140 0.9500 . ?
C141 C142 1.38(2) . ?
C141 H141 0.9500 . ?
C142 C143 1.33(2) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 Ir1 C102 86.9(5) . . ?
C66 Ir1 N72 81.0(4) . . ?
C102 Ir1 N72 94.7(5) . . ?
C66 Ir1 N103 95.0(4) . . ?
C102 Ir1 N103 80.5(5) . . ?
N72 Ir1 N103 174.0(4) . . ?
C66 Ir1 N1 91.6(4) . . ?
C102 Ir1 N1 177.9(4) . . ?
N72 Ir1 N1 86.6(4) . . ?
N103 Ir1 N1 98.1(4) . . ?
C66 Ir1 N90 174.6(4) . . ?
C102 Ir1 N90 88.0(4) . . ?
N72 Ir1 N90 97.7(4) . . ?
N103 Ir1 N90 85.9(4) . . ?
N1 Ir1 N90 93.5(4) . . ?
C1 Ir2 C2 87.1(5) . . ?
C1 Ir2 N115 96.8(5) . . ?
C2 Ir2 N115 80.3(5) . . ?
C1 Ir2 N60 80.1(5) . . ?
C2 Ir2 N60 93.7(5) . . ?
N115 Ir2 N60 173.3(4) . . ?
C1 Ir2 N91 177.5(5) . . ?
C2 Ir2 N91 91.6(5) . . ?
N115 Ir2 N91 85.1(4) . . ?
N60 Ir2 N91 97.9(4) . . ?
C1 Ir2 N31 89.2(4) . . ?
C2 Ir2 N31 176.2(5) . . ?
N115 Ir2 N31 99.6(4) . . ?
N60 Ir2 N31 86.3(4) . . ?
N91 Ir2 N31 92.1(4) . . ?
N144 Ir3 C126 96.6(6) . . ?
N144 Ir3 N132 172.4(4) . . ?
C126 Ir3 N132 79.2(6) . . ?
N144 Ir3 C138 81.0(6) . . ?
C126 Ir3 C138 83.7(5) . . ?
N132 Ir3 C138 92.2(6) . . ?
N144 Ir3 N79 85.1(4) . . ?
C126 Ir3 N79 175.6(5) . . ?
N132 Ir3 N79 98.7(4) . . ?
C138 Ir3 N79 92.5(4) . . ?
N144 Ir3 N43 96.6(4) . . ?
C126 Ir3 N43 91.4(5) . . ?
N132 Ir3 N43 89.9(4) . . ?
C138 Ir3 N43 174.2(5) . . ?
N79 Ir3 N43 92.5(4) . . ?
F8 P4 F5 89.7(4) . . ?
F8 P4 F6 179.9(6) . . ?
F5 P4 F6 90.1(5) . . ?
F8 P4 F9 90.3(5) . . ?
F5 P4 F9 90.4(5) . . ?
F6 P4 F9 89.6(5) . . ?
F8 P4 F7 90.7(4) . . ?
F5 P4 F7 90.0(5) . . ?
F6 P4 F7 89.4(5) . . ?
F9 P4 F7 178.9(6) . . ?
F8 P4 F10 91.2(4) . . ?
F5 P4 F10 178.5(6) . . ?
F6 P4 F10 88.9(4) . . ?
F9 P4 F10 90.7(5) . . ?
F7 P4 F10 88.9(5) . . ?
F17 P11 F14 91.3(5) . . ?
F17 P11 F16 90.0(5) . . ?
F14 P11 F16 90.6(5) . . ?
F17 P11 F13 88.7(5) . . ?
F14 P11 F13 179.5(5) . . ?
F16 P11 F13 88.9(5) . . ?
F17 P11 F12 91.8(5) . . ?
F14 P11 F12 90.2(4) . . ?
F16 P11 F12 178.0(6) . . ?
F13 P11 F12 90.3(4) . . ?
F17 P11 F15 178.2(5) . . ?
F14 P11 F15 90.3(5) . . ?
F16 P11 F15 89.3(5) . . ?
F13 P11 F15 89.6(5) . . ?
F12 P11 F15 88.9(4) . . ?
F22 P18 F23 88.8(5) . . ?
F22 P18 F19 178.2(6) . . ?
F23 P18 F19 89.5(5) . . ?
F22 P18 F21 92.4(5) . . ?
F23 P18 F21 178.7(6) . . ?
F19 P18 F21 89.3(5) . . ?
F22 P18 F24 89.1(5) . . ?
F23 P18 F24 91.2(5) . . ?
F19 P18 F24 91.4(5) . . ?
F21 P18 F24 88.4(5) . . ?
F22 P18 F20 90.4(5) . . ?
F23 P18 F20 90.2(5) . . ?
F19 P18 F20 89.1(5) . . ?
F21 P18 F20 90.2(5) . . ?
F24 P18 F20 178.5(6) . . ?
C40 N1 C38 117.6(11) . . ?
C40 N1 Ir1 118.0(7) . . ?
C38 N1 Ir1 124.0(9) . . ?
C32 N31 C36 119.0(11) . . ?
C32 N31 Ir2 124.8(8) . . ?
C36 N31 Ir2 116.2(9) . . ?
C48 N43 C44 118.5(10) . . ?
C48 N43 Ir3 117.1(8) . . ?
C44 N43 Ir3 124.3(9) . . ?
C59 N60 C55 119.3(11) . . ?
C59 N60 Ir2 124.2(9) . . ?
C55 N60 Ir2 116.3(8) . . ?
C71 N72 C67 119.5(11) . . ?
C71 N72 Ir1 125.4(9) . . ?
C67 N72 Ir1 115.1(8) . . ?
C80 N79 C84 116.2(11) . . ?
C80 N79 Ir3 125.6(8) . . ?
C84 N79 Ir3 118.2(8) . . ?
C85 N90 C89 118.5(10) . . ?
C85 N90 Ir1 124.2(8) . . ?
C89 N90 Ir1 117.2(8) . . ?
C92 N91 C96 116.9(10) . . ?
C92 N91 Ir2 125.2(8) . . ?
C96 N91 Ir2 117.9(8) . . ?
C108 N103 C104 121.2(13) . . ?
C108 N103 Ir1 124.1(9) . . ?
C104 N103 Ir1 114.6(10) . . ?
C120 N115 C116 120.5(12) . . ?
C120 N115 Ir2 124.8(10) . . ?
C116 N115 Ir2 114.7(9) . . ?
C131 N132 C127 120.5(13) . . ?
C131 N132 Ir3 125.4(10) . . ?
C127 N132 Ir3 113.9(10) . . ?
C139 N144 C143 116.5(13) . . ?
C139 N144 Ir3 116.6(9) . . ?
C143 N144 Ir3 126.7(9) . . ?
C54 C1 C50 117.5(13) . . ?
C54 C1 Ir2 127.4(11) . . ?
C50 C1 Ir2 114.8(9) . . ?
C114 C2 C110 118.1(14) . . ?
C114 C2 Ir2 128.2(12) . . ?
C110 C2 Ir2 113.6(10) . . ?
C30 C25 C26 117.4(11) . . ?
C30 C25 C33 123.7(11) . . ?
C26 C25 C33 118.9(10) . . ?
C27 C26 C25 121.7(10) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 118.6(10) . . ?
C26 C27 C45 123.0(10) . . ?
C28 C27 C45 118.5(10) . . ?
C29 C28 C27 121.8(11) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 117.3(10) . . ?
C30 C29 C37 119.4(10) . . ?
C28 C29 C37 123.2(10) . . ?
C29 C30 C25 123.3(11) . . ?
C29 C30 H30 118.4 . . ?
C25 C30 H30 118.4 . . ?
N31 C32 C33 123.7(12) . . ?
N31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C34 C33 C32 116.3(11) . . ?
C34 C33 C25 120.3(11) . . ?
C32 C33 C25 123.1(11) . . ?
C35 C34 C33 120.4(12) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.1(12) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N31 C36 C35 120.3(13) . . ?
N31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C37 C38 115.2(11) . . ?
C42 C37 C29 123.2(11) . . ?
C38 C37 C29 121.5(11) . . ?
N1 C38 C37 123.9(12) . . ?
N1 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
N1 C40 C41 122.6(11) . . ?
N1 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C42 C41 C40 118.7(12) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 C37 121.9(12) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
N43 C44 C45 122.6(12) . . ?
N43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C46 C45 C44 116.7(11) . . ?
C46 C45 C27 121.7(10) . . ?
C44 C45 C27 121.5(11) . . ?
C47 C46 C45 119.7(11) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 119.9(11) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
N43 C48 C47 122.2(12) . . ?
N43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C51 C50 C1 121.0(13) . . ?
C51 C50 C55 122.4(13) . . ?
C1 C50 C55 116.6(12) . . ?
C52 C51 C50 119.9(15) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 122.5(14) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 118.1(14) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C1 C54 C53 121.0(14) . . ?
C1 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 N60 120.1(14) . . ?
C56 C55 C50 127.9(14) . . ?
N60 C55 C50 112.0(11) . . ?
C55 C56 C57 122.3(15) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 H56 118.8 . . ?
C58 C57 C56 117.7(14) . . ?
C58 C57 H57 121.2 . . ?
C56 C57 H57 121.2 . . ?
C57 C58 C59 118.8(14) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
N60 C59 C58 121.7(13) . . ?
N60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C62 C61 C66 119.4(12) . . ?
C62 C61 C67 125.0(13) . . ?
C66 C61 C67 115.6(11) . . ?
C63 C62 C61 120.5(14) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 121.4(13) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 120.1(14) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.7(13) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 117.9(12) . . ?
C65 C66 Ir1 128.3(10) . . ?
C61 C66 Ir1 113.8(9) . . ?
C68 C67 N72 120.2(12) . . ?
C68 C67 C61 125.3(12) . . ?
N72 C67 C61 114.5(11) . . ?
C67 C68 C69 119.9(13) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 118.8(15) . . ?
C70 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C71 C70 C69 119.9(14) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
N72 C71 C70 121.6(13) . . ?
N72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C78 C73 C74 118.9(11) . . ?
C78 C73 C81 121.5(12) . . ?
C74 C73 C81 119.6(11) . . ?
C75 C74 C73 121.3(11) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C74 C75 C76 117.6(11) . . ?
C74 C75 C93 122.2(11) . . ?
C76 C75 C93 120.2(11) . . ?
C77 C76 C75 123.0(11) . . ?
C77 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C76 C77 C78 118.0(11) . . ?
C76 C77 C86 124.1(10) . . ?
C78 C77 C86 117.9(11) . . ?
C73 C78 C77 121.2(11) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
N79 C80 C81 124.1(12) . . ?
N79 C80 H80 118.0 . . ?
C81 C80 H80 118.0 . . ?
C80 C81 C82 117.1(11) . . ?
C80 C81 C73 121.6(11) . . ?
C82 C81 C73 121.0(11) . . ?
C83 C82 C81 118.3(12) . . ?
C83 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
C84 C83 C82 120.6(12) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 N79 123.5(12) . . ?
C83 C84 H84 118.2 . . ?
N79 C84 H84 118.2 . . ?
N90 C85 C86 122.5(12) . . ?
N90 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C87 C86 C85 116.5(11) . . ?
C87 C86 C77 120.0(10) . . ?
C85 C86 C77 123.5(11) . . ?
C88 C87 C86 120.3(12) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 118.4(12) . . ?
C89 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
N90 C89 C88 123.4(12) . . ?
N90 C89 H89 118.3 . . ?
C88 C89 H89 118.3 . . ?
N91 C92 C93 124.4(12) . . ?
N91 C92 H92 117.8 . . ?
C93 C92 H92 117.8 . . ?
C92 C93 C94 117.6(12) . . ?
C92 C93 C75 123.3(12) . . ?
C94 C93 C75 118.9(11) . . ?
C93 C94 C95 119.3(13) . . ?
C93 C94 H94 120.4 . . ?
C95 C94 H94 120.4 . . ?
C96 C95 C94 118.0(13) . . ?
C96 C95 H95 121.0 . . ?
C94 C95 H95 121.0 . . ?
C95 C96 N91 123.4(12) . . ?
C95 C96 H96 118.3 . . ?
N91 C96 H96 118.3 . . ?
C98 C97 C104 125.7(14) . . ?
C98 C97 C102 119.7(15) . . ?
C104 C97 C102 114.6(12) . . ?
C99 C98 C97 120.9(16) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 120.8(15) . . ?
C98 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C99 C100 C101 119.9(16) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C102 C101 C100 121.1(15) . . ?
C102 C101 H101 119.4 . . ?
C100 C101 H101 119.4 . . ?
C101 C102 C97 117.3(13) . . ?
C101 C102 Ir1 128.6(11) . . ?
C97 C102 Ir1 114.1(10) . . ?
N103 C104 C105 118.5(15) . . ?
N103 C104 C97 115.9(12) . . ?
C105 C104 C97 125.6(13) . . ?
C106 C105 C104 120.9(15) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 118.7(14) . . ?
C105 C106 H106 120.6 . . ?
C107 C106 H106 120.6 . . ?
C108 C107 C106 118.1(15) . . ?
C108 C107 H107 121.0 . . ?
C106 C107 H107 121.0 . . ?
N103 C108 C107 122.3(15) . . ?
N103 C108 H108 118.8 . . ?
C107 C108 H108 118.8 . . ?
C111 C110 C2 120.1(14) . . ?
C111 C110 C116 123.2(14) . . ?
C2 C110 C116 116.7(13) . . ?
C112 C111 C110 119.4(14) . . ?
C112 C111 H111 120.3 . . ?
C110 C111 H111 120.3 . . ?
C113 C112 C111 119.2(14) . . ?
C113 C112 H112 120.4 . . ?
C111 C112 H112 120.4 . . ?
C112 C113 C114 122.6(14) . . ?
C112 C113 H113 118.7 . . ?
C114 C113 H113 118.7 . . ?
C2 C114 C113 120.5(15) . . ?
C2 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C117 C116 N115 118.3(14) . . ?
C117 C116 C110 127.3(14) . . ?
N115 C116 C110 114.4(12) . . ?
C118 C117 C116 121.9(16) . . ?
C118 C117 H117 119.1 . . ?
C116 C117 H117 119.1 . . ?
C117 C118 C119 120.9(14) . . ?
C117 C118 H118 119.5 . . ?
C119 C118 H118 119.5 . . ?
C118 C119 C120 116.0(13) . . ?
C118 C119 H119 122.0 . . ?
C120 C119 H119 122.0 . . ?
N115 C120 C119 122.4(14) . . ?
N115 C120 H120 118.8 . . ?
C119 C120 H120 118.8 . . ?
C127 C121 C126 113.7(13) . . ?
C127 C121 C122 124.4(17) . . ?
C126 C121 C122 121.7(17) . . ?
C123 C122 C121 119.6(19) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C124 C123 C122 119.7(17) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 122.8(18) . . ?
C123 C124 H124 118.6 . . ?
C125 C124 H124 118.6 . . ?
C124 C125 C126 117.9(18) . . ?
C124 C125 H125 121.1 . . ?
C126 C125 H125 121.1 . . ?
C121 C126 C125 118.2(16) . . ?
C121 C126 Ir3 116.1(11) . . ?
C125 C126 Ir3 125.7(14) . . ?
C121 C127 N132 116.3(14) . . ?
C121 C127 C128 127.5(14) . . ?
N132 C127 C128 116.2(15) . . ?
C129 C128 C127 123.2(14) . . ?
C129 C128 H128 118.4 . . ?
C127 C128 H128 118.4 . . ?
C130 C129 C128 118.1(15) . . ?
C130 C129 H129 121.0 . . ?
C128 C129 H129 121.0 . . ?
C129 C130 C131 118.5(15) . . ?
C129 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
N132 C131 C130 123.4(13) . . ?
N132 C131 H131 118.3 . . ?
C130 C131 H131 118.3 . . ?
C134 C133 C138 120.8(16) . . ?
C134 C133 C139 123.4(16) . . ?
C138 C133 C139 115.8(13) . . ?
C133 C134 C135 118.8(18) . . ?
C133 C134 H134 120.6 . . ?
C135 C134 H134 120.6 . . ?
C136 C135 C134 119.6(15) . . ?
C136 C135 H135 120.2 . . ?
C134 C135 H135 120.2 . . ?
C137 C136 C135 120.2(16) . . ?
C137 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C138 C137 C136 121.5(16) . . ?
C138 C137 H137 119.3 . . ?
C136 C137 H137 119.3 . . ?
C137 C138 C133 119.0(13) . . ?
C137 C138 Ir3 128.6(12) . . ?
C133 C138 Ir3 112.2(10) . . ?
N144 C139 C140 122.6(13) . . ?
N144 C139 C133 113.9(13) . . ?
C140 C139 C133 123.4(13) . . ?
C141 C140 C139 117.3(14) . . ?
C141 C140 H140 121.4 . . ?
C139 C140 H140 121.4 . . ?
C140 C141 C142 121.4(17) . . ?
C140 C141 H141 119.3 . . ?
C142 C141 H141 119.3 . . ?
C143 C142 C141 119.1(17) . . ?
C143 C142 H142 120.5 . . ?
C141 C142 H142 120.5 . . ?
C142 C143 N144 123.1(14) . . ?
C142 C143 H143 118.5 . . ?
N144 C143 H143 118.5 . . ?

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
C30 C25 C26 C27 -1.1(17) . . . . ?
C33 C25 C26 C27 179.2(10) . . . . ?
C25 C26 C27 C28 -0.7(17) . . . . ?
C25 C26 C27 C45 179.9(11) . . . . ?
C26 C27 C28 C29 1.0(18) . . . . ?
C45 C27 C28 C29 -179.6(11) . . . . ?
C27 C28 C29 C30 0.6(17) . . . . ?
C27 C28 C29 C37 -179.5(11) . . . . ?
C28 C29 C30 C25 -2.6(17) . . . . ?
C37 C29 C30 C25 177.4(11) . . . . ?
C26 C25 C30 C29 2.9(17) . . . . ?
C33 C25 C30 C29 -177.4(11) . . . . ?
C36 N31 C32 C33 -2.6(18) . . . . ?
Ir2 N31 C32 C33 177.1(9) . . . . ?
N31 C32 C33 C34 3.7(18) . . . . ?
N31 C32 C33 C25 -170.2(11) . . . . ?
C30 C25 C33 C34 140.0(13) . . . . ?
C26 C25 C33 C34 -40.3(16) . . . . ?
C30 C25 C33 C32 -46.4(17) . . . . ?
C26 C25 C33 C32 133.3(12) . . . . ?
C32 C33 C34 C35 -2.6(19) . . . . ?
C25 C33 C34 C35 171.5(12) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C32 N31 C36 C35 0.3(18) . . . . ?
Ir2 N31 C36 C35 -179.4(10) . . . . ?
C34 C35 C36 N31 1(2) . . . . ?
C30 C29 C37 C42 -40.2(16) . . . . ?
C28 C29 C37 C42 139.8(13) . . . . ?
C30 C29 C37 C38 137.0(12) . . . . ?
C28 C29 C37 C38 -43.0(17) . . . . ?
C40 N1 C38 C37 -3.0(17) . . . . ?
Ir1 N1 C38 C37 169.2(8) . . . . ?
C42 C37 C38 N1 4.1(17) . . . . ?
C29 C37 C38 N1 -173.3(11) . . . . ?
C38 N1 C40 C41 -0.4(18) . . . . ?
Ir1 N1 C40 C41 -173.1(9) . . . . ?
N1 C40 C41 C42 2.5(19) . . . . ?
C40 C41 C42 C37 -1.1(19) . . . . ?
C38 C37 C42 C41 -1.9(18) . . . . ?
C29 C37 C42 C41 175.4(12) . . . . ?
C48 N43 C44 C45 -4.6(19) . . . . ?
Ir3 N43 C44 C45 178.9(9) . . . . ?
N43 C44 C45 C46 6.7(18) . . . . ?
N43 C44 C45 C27 -167.9(12) . . . . ?
C26 C27 C45 C46 142.3(12) . . . . ?
C28 C27 C45 C46 -37.1(16) . . . . ?
C26 C27 C45 C44 -43.4(17) . . . . ?
C28 C27 C45 C44 137.2(12) . . . . ?
C44 C45 C46 C47 -2.9(17) . . . . ?
C27 C45 C46 C47 171.7(11) . . . . ?
C45 C46 C47 C48 -2.8(18) . . . . ?
C44 N43 C48 C47 -2(2) . . . . ?
Ir3 N43 C48 C47 175.2(10) . . . . ?
C46 C47 C48 N43 5(2) . . . . ?
C54 C1 C50 C51 0(2) . . . . ?
Ir2 C1 C50 C51 174.5(11) . . . . ?
C54 C1 C50 C55 -179.2(12) . . . . ?
Ir2 C1 C50 C55 -4.5(16) . . . . ?
C1 C50 C51 C52 2(2) . . . . ?
C55 C50 C51 C52 -178.8(15) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C50 C1 C54 C53 -2.1(19) . . . . ?
Ir2 C1 C54 C53 -175.9(11) . . . . ?
C52 C53 C54 C1 2(2) . . . . ?
C59 N60 C55 C56 -2(2) . . . . ?
Ir2 N60 C55 C56 173.5(11) . . . . ?
C59 N60 C55 C50 -178.9(12) . . . . ?
Ir2 N60 C55 C50 -3.5(15) . . . . ?
C51 C50 C55 C56 9(3) . . . . ?
C1 C50 C55 C56 -171.5(15) . . . . ?
C51 C50 C55 N60 -173.9(13) . . . . ?
C1 C50 C55 N60 5.2(18) . . . . ?
N60 C55 C56 C57 0(2) . . . . ?
C50 C55 C56 C57 176.0(15) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C55 N60 C59 C58 2(2) . . . . ?
Ir2 N60 C59 C58 -172.6(10) . . . . ?
C57 C58 C59 N60 -1(2) . . . . ?
C66 C61 C62 C63 0.5(19) . . . . ?
C67 C61 C62 C63 179.7(13) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C64 C65 C66 C61 -1.3(19) . . . . ?
C64 C65 C66 Ir1 178.2(10) . . . . ?
C62 C61 C66 C65 0.8(17) . . . . ?
C67 C61 C66 C65 -178.5(11) . . . . ?
C62 C61 C66 Ir1 -178.8(9) . . . . ?
C67 C61 C66 Ir1 2.0(13) . . . . ?
C71 N72 C67 C68 -1.0(19) . . . . ?
Ir1 N72 C67 C68 -179.0(10) . . . . ?
C71 N72 C67 C61 179.6(11) . . . . ?
Ir1 N72 C67 C61 1.6(13) . . . . ?
C62 C61 C67 C68 -1(2) . . . . ?
C66 C61 C67 C68 178.2(13) . . . . ?
C62 C61 C67 N72 178.5(11) . . . . ?
C66 C61 C67 N72 -2.3(16) . . . . ?
N72 C67 C68 C69 1(2) . . . . ?
C61 C67 C68 C69 -179.1(13) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C68 C69 C70 C71 3(2) . . . . ?
C67 N72 C71 C70 1.5(19) . . . . ?
Ir1 N72 C71 C70 179.2(10) . . . . ?
C69 C70 C71 N72 -2(2) . . . . ?
C78 C73 C74 C75 -0.2(17) . . . . ?
C81 C73 C74 C75 -179.0(10) . . . . ?
C73 C74 C75 C76 1.1(17) . . . . ?
C73 C74 C75 C93 179.5(10) . . . . ?
C74 C75 C76 C77 -2.8(17) . . . . ?
C93 C75 C76 C77 178.8(11) . . . . ?
C75 C76 C77 C78 3.3(17) . . . . ?
C75 C76 C77 C86 -176.6(10) . . . . ?
C74 C73 C78 C77 0.8(18) . . . . ?
C81 C73 C78 C77 179.6(11) . . . . ?
C76 C77 C78 C73 -2.3(18) . . . . ?
C86 C77 C78 C73 177.7(10) . . . . ?
C84 N79 C80 C81 -4.8(18) . . . . ?
Ir3 N79 C80 C81 176.8(9) . . . . ?
N79 C80 C81 C82 5.1(19) . . . . ?
N79 C80 C81 C73 -168.3(12) . . . . ?
C78 C73 C81 C80 -46.2(18) . . . . ?
C74 C73 C81 C80 132.5(12) . . . . ?
C78 C73 C81 C82 140.6(12) . . . . ?
C74 C73 C81 C82 -40.6(17) . . . . ?
C80 C81 C82 C83 -1.3(18) . . . . ?
C73 C81 C82 C83 172.2(12) . . . . ?
C81 C82 C83 C84 -2(2) . . . . ?
C82 C83 C84 N79 3(2) . . . . ?
C80 N79 C84 C83 0.7(19) . . . . ?
Ir3 N79 C84 C83 179.3(10) . . . . ?
C89 N90 C85 C86 -6.3(16) . . . . ?
Ir1 N90 C85 C86 175.3(8) . . . . ?
N90 C85 C86 C87 7.3(16) . . . . ?
N90 C85 C86 C77 -169.6(11) . . . . ?
C76 C77 C86 C87 142.0(12) . . . . ?
C78 C77 C86 C87 -38.0(16) . . . . ?
C76 C77 C86 C85 -41.1(17) . . . . ?
C78 C77 C86 C85 138.9(12) . . . . ?
C85 C86 C87 C88 -2.5(17) . . . . ?
C77 C86 C87 C88 174.6(11) . . . . ?
C86 C87 C88 C89 -3.0(19) . . . . ?
C85 N90 C89 C88 0.3(17) . . . . ?
Ir1 N90 C89 C88 178.8(9) . . . . ?
C87 C88 C89 N90 4.3(19) . . . . ?
C96 N91 C92 C93 -4.9(18) . . . . ?
Ir2 N91 C92 C93 175.5(9) . . . . ?
N91 C92 C93 C94 4.6(18) . . . . ?
N91 C92 C93 C75 -169.9(11) . . . . ?
C74 C75 C93 C92 -46.7(17) . . . . ?
C76 C75 C93 C92 131.6(13) . . . . ?
C74 C75 C93 C94 138.8(12) . . . . ?
C76 C75 C93 C94 -42.8(16) . . . . ?
C92 C93 C94 C95 1.0(18) . . . . ?
C75 C93 C94 C95 175.8(12) . . . . ?
C93 C94 C95 C96 -6(2) . . . . ?
C94 C95 C96 N91 6(2) . . . . ?
C92 N91 C96 C95 -0.5(19) . . . . ?
Ir2 N91 C96 C95 179.1(11) . . . . ?
C104 C97 C98 C99 -177.5(13) . . . . ?
C102 C97 C98 C99 4(2) . . . . ?
C97 C98 C99 C100 1(2) . . . . ?
C98 C99 C100 C101 -4(2) . . . . ?
C99 C100 C101 C102 2(2) . . . . ?
C100 C101 C102 C97 3.5(19) . . . . ?
C100 C101 C102 Ir1 -177.3(11) . . . . ?
C98 C97 C102 C101 -6.6(18) . . . . ?
C104 C97 C102 C101 175.2(11) . . . . ?
C98 C97 C102 Ir1 174.1(10) . . . . ?
C104 C97 C102 Ir1 -4.2(14) . . . . ?
C108 N103 C104 C105 2.2(18) . . . . ?
Ir1 N103 C104 C105 -178.3(9) . . . . ?
C108 N103 C104 C97 -176.7(12) . . . . ?
Ir1 N103 C104 C97 2.8(13) . . . . ?
C98 C97 C104 N103 -177.3(12) . . . . ?
C102 C97 C104 N103 0.8(16) . . . . ?
C98 C97 C104 C105 4(2) . . . . ?
C102 C97 C104 C105 -178.0(12) . . . . ?
N103 C104 C105 C106 -5.5(19) . . . . ?
C97 C104 C105 C106 173.2(13) . . . . ?
C104 C105 C106 C107 5(2) . . . . ?
C105 C106 C107 C108 -2(2) . . . . ?
C104 N103 C108 C107 1(2) . . . . ?
Ir1 N103 C108 C107 -178.2(10) . . . . ?
C106 C107 C108 N103 -1(2) . . . . ?
C114 C2 C110 C111 0(2) . . . . ?
Ir2 C2 C110 C111 176.3(12) . . . . ?
C114 C2 C110 C116 178.4(13) . . . . ?
Ir2 C2 C110 C116 -5.4(16) . . . . ?
C2 C110 C111 C112 2(2) . . . . ?
C116 C110 C111 C112 -176.1(15) . . . . ?
C110 C111 C112 C113 -2(3) . . . . ?
C111 C112 C113 C114 -1(3) . . . . ?
C110 C2 C114 C113 -3(2) . . . . ?
Ir2 C2 C114 C113 -178.2(12) . . . . ?
C112 C113 C114 C2 3(3) . . . . ?
C120 N115 C116 C117 0.1(19) . . . . ?
Ir2 N115 C116 C117 -178.2(11) . . . . ?
C120 N115 C116 C110 -177.4(12) . . . . ?
Ir2 N115 C116 C110 4.3(15) . . . . ?
C111 C110 C116 C117 2(3) . . . . ?
C2 C110 C116 C117 -176.5(14) . . . . ?
C111 C110 C116 N115 179.0(14) . . . . ?
C2 C110 C116 N115 0.7(19) . . . . ?
N115 C116 C117 C118 1(2) . . . . ?
C110 C116 C117 C118 177.8(16) . . . . ?
C116 C117 C118 C119 -1(3) . . . . ?
C117 C118 C119 C120 1(2) . . . . ?
C116 N115 C120 C119 0(2) . . . . ?
Ir2 N115 C120 C119 178.1(10) . . . . ?
C118 C119 C120 N115 -1(2) . . . . ?
C127 C121 C122 C123 179.4(14) . . . . ?
C126 C121 C122 C123 4(2) . . . . ?
C121 C122 C123 C124 -1(2) . . . . ?
C122 C123 C124 C125 -1(3) . . . . ?
C123 C124 C125 C126 1(2) . . . . ?
C127 C121 C126 C125 179.8(12) . . . . ?
C122 C121 C126 C125 -4.0(19) . . . . ?
C127 C121 C126 Ir3 1.1(15) . . . . ?
C122 C121 C126 Ir3 177.3(10) . . . . ?
C124 C125 C126 C121 1.9(19) . . . . ?
C124 C125 C126 Ir3 -179.5(10) . . . . ?
C126 C121 C127 N132 5.6(17) . . . . ?
C122 C121 C127 N132 -170.5(12) . . . . ?
C126 C121 C127 C128 -175.0(13) . . . . ?
C122 C121 C127 C128 9(2) . . . . ?
C131 N132 C127 C121 175.7(12) . . . . ?
Ir3 N132 C127 C121 -9.6(14) . . . . ?
C131 N132 C127 C128 -3.7(18) . . . . ?
Ir3 N132 C127 C128 171.0(10) . . . . ?
C121 C127 C128 C129 -176.2(14) . . . . ?
N132 C127 C128 C129 3(2) . . . . ?
C127 C128 C129 C130 0(2) . . . . ?
C128 C129 C130 C131 -3(2) . . . . ?
C127 N132 C131 C130 1.2(19) . . . . ?
Ir3 N132 C131 C130 -172.9(10) . . . . ?
C129 C130 C131 N132 2(2) . . . . ?
C138 C133 C134 C135 -3(2) . . . . ?
C139 C133 C134 C135 177.7(14) . . . . ?
C133 C134 C135 C136 -1(2) . . . . ?
C134 C135 C136 C137 4(2) . . . . ?
C135 C136 C137 C138 -3(2) . . . . ?
C136 C137 C138 C133 0(2) . . . . ?
C136 C137 C138 Ir3 172.8(11) . . . . ?
C134 C133 C138 C137 3(2) . . . . ?
C139 C133 C138 C137 -177.3(13) . . . . ?
C134 C133 C138 Ir3 -171.0(11) . . . . ?
C139 C133 C138 Ir3 8.7(16) . . . . ?
C143 N144 C139 C140 1(2) . . . . ?
Ir3 N144 C139 C140 -173.5(12) . . . . ?
C143 N144 C139 C133 177.2(12) . . . . ?
Ir3 N144 C139 C133 2.7(15) . . . . ?
C134 C133 C139 N144 172.1(13) . . . . ?
C138 C133 C139 N144 -7.7(18) . . . . ?
C134 C133 C139 C140 -12(2) . . . . ?
C138 C133 C139 C140 168.5(15) . . . . ?
N144 C139 C140 C141 -1(3) . . . . ?
C133 C139 C140 C141 -176.3(17) . . . . ?
C139 C140 C141 C142 -1(3) . . . . ?
C140 C141 C142 C143 3(3) . . . . ?
C141 C142 C143 N144 -2(3) . . . . ?
C139 N144 C143 C142 0(2) . . . . ?
Ir3 N144 C143 C142 174.2(13) . . . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.111



