#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179736 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003282
loop_
_publ_author_name
'Jeon, Sang-Jin'
'Waymouth, Robert M.'
_publ_section_title
;
 New bimetallic complexes of late transition metals involving
 pyrazole-bridged bis N-heterocyclic carbene ligands
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              437
_journal_page_last               439
_journal_paper_doi               10.1039/b715212d
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C51 H67 Ir2 N6, F6 P'
_chemical_formula_sum            'C51 H67 F6 Ir2 N6 P'
_chemical_formula_weight         1293.48
_chemical_name_common            07044
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.924(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   30.809(8)
_cell_length_b                   18.203(5)
_cell_length_c                   16.420(4)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    173(2)
_cell_volume                     9203(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45218
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.411
_exptl_absorpt_correction_T_max  0.5575
_exptl_absorpt_correction_T_min  0.2164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3828
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.350
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
'Flack H D (1983), 7824 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         16290
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                14518
_reflns_number_total             16290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715212d.txt
_cod_data_source_block           zzzs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9204(4)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7003282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.542444(11) 0.79571(2) 0.40212(2) 0.03306(10) Uani 1 1 d . . .
Ir2 Ir 0.808491(11) 0.83003(2) 0.24079(2) 0.03236(10) Uani 1 1 d . . .
Ir3 Ir 0.846613(12) 0.71033(2) 0.03631(2) 0.03561(10) Uani 1 1 d . . .
P1 P 0.53892(9) 0.40426(15) 0.35050(17) 0.0419(6) Uani 1 1 d . . .
F1 F 0.5148(3) 0.3589(4) 0.2798(5) 0.083(3) Uani 1 1 d . . .
F2 F 0.5205(3) 0.3547(5) 0.4212(6) 0.093(3) Uani 1 1 d . . .
F3 F 0.5639(2) 0.4510(4) 0.4203(5) 0.067(2) Uani 1 1 d . . .
F4 F 0.5596(3) 0.4531(5) 0.2838(5) 0.080(2) Uani 1 1 d . . .
F5 F 0.4984(2) 0.4587(4) 0.3583(6) 0.076(2) Uani 1 1 d . . .
F6 F 0.5784(3) 0.3485(4) 0.3460(5) 0.075(2) Uani 1 1 d . . .
P2 P 0.5035(4) 0.5294(2) -0.0058(6) 0.0448(18) Uani 0.454(17) 1 d PD A -1
F7 F 0.4624(5) 0.5666(8) -0.0491(9) 0.096(5) Uani 0.454(17) 1 d PD A -1
F8 F 0.4835(5) 0.4507(6) -0.0244(11) 0.082(5) Uani 0.454(17) 1 d PD A -1
F9 F 0.4799(5) 0.5311(9) 0.0785(8) 0.067(4) Uani 0.454(17) 1 d PD A -1
F10 F 0.5235(5) 0.6079(5) 0.0130(11) 0.082(5) Uani 0.454(17) 1 d PD A -1
F11 F 0.5446(4) 0.4920(8) 0.0375(9) 0.096(5) Uani 0.454(17) 1 d PD A -1
F12 F 0.5271(4) 0.5277(9) -0.0900(7) 0.067(4) Uani 0.454(17) 1 d PD A -1
P2' P 0.5035(4) 0.5294(2) -0.0058(6) 0.0448(18) Uani 0.046(17) 1 d PD A -2
F7' F 0.470(3) 0.594(5) -0.017(8) 0.096(5) Uani 0.046(17) 1 d PD A -2
F8' F 0.475(3) 0.480(6) -0.066(5) 0.082(5) Uani 0.046(17) 1 d PD A -2
F9' F 0.477(3) 0.499(7) 0.068(4) 0.067(4) Uani 0.046(17) 1 d PD A -2
F10' F 0.532(3) 0.579(6) 0.055(6) 0.082(5) Uani 0.046(17) 1 d PD A -2
F11' F 0.537(3) 0.465(5) 0.005(8) 0.096(5) Uani 0.046(17) 1 d PD A -2
F12' F 0.530(3) 0.560(7) -0.080(5) 0.067(4) Uani 0.046(17) 1 d PD A -2
N1 N 0.5070(3) 0.7566(5) 0.2226(5) 0.0358(18) Uani 1 1 d . . .
N2 N 0.5261(3) 0.6634(4) 0.2977(5) 0.0393(19) Uani 1 1 d . . .
N3 N 0.5109(3) 0.7103(5) 0.4623(4) 0.0354(17) Uani 1 1 d . . .
N4 N 0.8444(3) 0.7899(5) 0.4203(5) 0.044(2) Uani 1 1 d . . .
N5 N 0.8866(3) 0.8544(4) 0.3485(5) 0.0368(19) Uani 1 1 d . . .
N6 N 0.8661(2) 0.8225(5) 0.1773(5) 0.0349(17) Uani 1 1 d . . .
N7 N 0.8735(2) 0.8012(5) 0.1005(5) 0.0337(17) Uani 1 1 d . . .
N8 N 0.9005(2) 0.8053(5) -0.0683(5) 0.039(2) Uani 1 1 d . . .
N9 N 0.8452(3) 0.7784(4) -0.1424(5) 0.0372(19) Uani 1 1 d . . .
C1 C 0.5236(3) 0.7402(6) 0.2970(5) 0.034(2) Uani 1 1 d . . .
C2 C 0.5011(4) 0.6900(8) 0.1777(7) 0.061(4) Uani 1 1 d . . .
H2A H 0.4913 0.6868 0.1223 0.074 Uiso 1 1 calc R . .
C3 C 0.5111(4) 0.6336(7) 0.2251(7) 0.052(3) Uani 1 1 d . . .
H3A H 0.5086 0.5830 0.2119 0.063 Uiso 1 1 calc R . .
C4 C 0.4999(2) 0.8248(4) 0.1872(4) 0.046(2) Uani 1 1 d GU B .
C5 C 0.4631(2) 0.8641(5) 0.2075(5) 0.072(4) Uani 1 1 d GU . .
C6 C 0.4561(3) 0.9341(6) 0.1758(7) 0.112(7) Uani 1 1 d GU B .
H6 H 0.4310 0.9610 0.1896 0.134 Uiso 1 1 calc R . .
C7 C 0.4859(4) 0.9647(4) 0.1238(7) 0.111(7) Uani 1 1 d GU . .
H7 H 0.4811 1.0125 0.1021 0.133 Uiso 1 1 calc R B .
C8 C 0.5227(3) 0.9254(4) 0.1036(5) 0.071(3) Uani 1 1 d GU B .
H8 H 0.5430 0.9464 0.0681 0.085 Uiso 1 1 calc R . .
C9 C 0.5297(2) 0.8555(4) 0.1353(4) 0.042(2) Uani 1 1 d GU . .
C10 C 0.4277(4) 0.8299(9) 0.2614(7) 0.086(5) Uani 0.86(3) 1 d PDU B 1
H10 H 0.4425 0.8003 0.3053 0.103 Uiso 0.86(3) 1 calc PR B 1
C11 C 0.4002(9) 0.8873(17) 0.3010(12) 0.143(11) Uani 0.86(3) 1 d PDU B 1
H11A H 0.4189 0.9203 0.3338 0.215 Uiso 0.86(3) 1 calc PR B 1
H11B H 0.3794 0.8633 0.3362 0.215 Uiso 0.86(3) 1 calc PR B 1
H11C H 0.3844 0.9158 0.2589 0.215 Uiso 0.86(3) 1 calc PR B 1
C12 C 0.3989(6) 0.7797(16) 0.2118(16) 0.110(7) Uani 0.86(3) 1 d PDU B 1
H12A H 0.4165 0.7414 0.1871 0.165 Uiso 0.86(3) 1 calc PR B 1
H12B H 0.3836 0.8079 0.1688 0.165 Uiso 0.86(3) 1 calc PR B 1
H12C H 0.3776 0.7569 0.2470 0.165 Uiso 0.86(3) 1 calc PR B 1
C10' C 0.4277(4) 0.8299(9) 0.2614(7) 0.086(5) Uani 0.14(3) 1 d PD B 2
H10' H 0.4048 0.8626 0.2364 0.103 Uiso 0.14(3) 1 calc PR B 2
C11' C 0.405(4) 0.828(9) 0.341(4) 0.143(11) Uani 0.14(3) 1 d PD B 2
H11D H 0.4150 0.8689 0.3755 0.215 Uiso 0.14(3) 1 calc PR B 2
H11E H 0.4111 0.7814 0.3689 0.215 Uiso 0.14(3) 1 calc PR B 2
H11F H 0.3734 0.8325 0.3306 0.215 Uiso 0.14(3) 1 calc PR B 2
C12' C 0.412(5) 0.766(7) 0.210(10) 0.110(7) Uani 0.14(3) 1 d PD B 2
H12D H 0.4295 0.7639 0.1607 0.165 Uiso 0.14(3) 1 calc PR B 2
H12E H 0.3817 0.7727 0.1946 0.165 Uiso 0.14(3) 1 calc PR B 2
H12F H 0.4163 0.7206 0.2410 0.165 Uiso 0.14(3) 1 calc PR B 2
C13 C 0.5703(4) 0.8139(7) 0.1126(7) 0.059(3) Uani 0.19(5) 1 d PDU B 1
H13 H 0.5680 0.7712 0.1505 0.070 Uiso 0.19(5) 1 calc PR B 1
C14 C 0.6133(17) 0.849(6) 0.149(5) 0.098(7) Uani 0.19(5) 1 d PDU B 1
H14A H 0.6384 0.8216 0.1308 0.148 Uiso 0.19(5) 1 calc PR B 1
H14B H 0.6129 0.8483 0.2088 0.148 Uiso 0.19(5) 1 calc PR B 1
H14C H 0.6153 0.9004 0.1307 0.148 Uiso 0.19(5) 1 calc PR B 1
C15 C 0.580(3) 0.771(5) 0.032(4) 0.073(5) Uani 0.19(5) 1 d PDU B 1
H15A H 0.6086 0.7488 0.0363 0.109 Uiso 0.19(5) 1 calc PR B 1
H15B H 0.5785 0.8054 -0.0143 0.109 Uiso 0.19(5) 1 calc PR B 1
H15C H 0.5577 0.7327 0.0231 0.109 Uiso 0.19(5) 1 calc PR B 1
C13' C 0.5703(4) 0.8139(7) 0.1126(7) 0.059(3) Uani 0.81(5) 1 d PD B 2
H13' H 0.5756 0.7731 0.1525 0.070 Uiso 0.81(5) 1 calc PR B 2
C14' C 0.6104(5) 0.8657(14) 0.1149(15) 0.098(7) Uani 0.81(5) 1 d PD B 2
H14D H 0.6363 0.8379 0.1004 0.148 Uiso 0.81(5) 1 calc PR B 2
H14E H 0.6147 0.8861 0.1698 0.148 Uiso 0.81(5) 1 calc PR B 2
H14F H 0.6056 0.9058 0.0758 0.148 Uiso 0.81(5) 1 calc PR B 2
C15' C 0.5628(8) 0.7802(12) 0.0247(8) 0.073(5) Uani 0.81(5) 1 d PD B 2
H15D H 0.5888 0.7531 0.0094 0.109 Uiso 0.81(5) 1 calc PR B 2
H15E H 0.5571 0.8198 -0.0146 0.109 Uiso 0.81(5) 1 calc PR B 2
H15F H 0.5379 0.7467 0.0246 0.109 Uiso 0.81(5) 1 calc PR B 2
C16 C 0.5415(6) 0.6228(9) 0.3710(8) 0.073(4) Uani 1 1 d . . .
H16A H 0.5381 0.5694 0.3613 0.087 Uiso 1 1 calc R . .
H16B H 0.5727 0.6331 0.3815 0.087 Uiso 1 1 calc R . .
C17 C 0.5174(4) 0.6438(6) 0.4418(6) 0.046(3) Uani 1 1 d . . .
C18 C 0.5000 0.5947(9) 0.5000 0.053(4) Uani 1 2 d S . .
H18A H 0.5000 0.5425 0.5000 0.064 Uiso 1 2 calc SR . .
C19 C 0.5597(4) 0.8939(7) 0.3399(8) 0.059(3) Uani 1 1 d U . .
H19A H 0.5462 0.9007 0.2842 0.071 Uiso 1 1 calc R . .
C20 C 0.5948(4) 0.8500(8) 0.3448(7) 0.058(3) Uani 1 1 d U . .
H20A H 0.6019 0.8275 0.2913 0.069 Uiso 1 1 calc R . .
C21 C 0.6355(4) 0.8605(14) 0.4021(8) 0.108(7) Uani 1 1 d U . .
H21A H 0.6390 0.9132 0.4158 0.130 Uiso 1 1 calc R . .
H21B H 0.6617 0.8442 0.3741 0.130 Uiso 1 1 calc R . .
C22 C 0.6305(4) 0.8141(13) 0.4838(8) 0.092(5) Uani 1 1 d U . .
H22A H 0.6433 0.7648 0.4762 0.110 Uiso 1 1 calc R . .
H22B H 0.6471 0.8387 0.5286 0.110 Uiso 1 1 calc R . .
C23 C 0.5849(3) 0.8054(8) 0.5077(6) 0.054(3) Uani 1 1 d U . .
H23A H 0.5806 0.7664 0.5495 0.065 Uiso 1 1 calc R . .
C24 C 0.5549(4) 0.8627(6) 0.5104(6) 0.046(2) Uani 1 1 d U . .
H24A H 0.5328 0.8566 0.5533 0.055 Uiso 1 1 calc R . .
C25 C 0.5642(6) 0.9426(7) 0.4887(9) 0.077(4) Uani 1 1 d U . .
H25A H 0.5460 0.9749 0.5222 0.093 Uiso 1 1 calc R . .
H25B H 0.5950 0.9535 0.5029 0.093 Uiso 1 1 calc R . .
C26 C 0.5554(6) 0.9605(7) 0.3999(9) 0.079(4) Uani 1 1 d U . .
H26A H 0.5759 0.9994 0.3838 0.095 Uiso 1 1 calc R . .
H26B H 0.5257 0.9806 0.3935 0.095 Uiso 1 1 calc R . .
C27 C 0.8466(3) 0.8228(5) 0.3458(5) 0.0290(14) Uani 1 1 d . . .
C28 C 0.8823(3) 0.8042(8) 0.4666(7) 0.055(3) Uani 1 1 d . . .
H28A H 0.8889 0.7874 0.5204 0.066 Uiso 1 1 calc R . .
C29 C 0.9075(3) 0.8461(7) 0.4211(7) 0.049(3) Uani 1 1 d . . .
H29A H 0.9350 0.8661 0.4370 0.058 Uiso 1 1 calc R . .
C30 C 0.9019(4) 0.9011(6) 0.2844(6) 0.045(3) Uani 1 1 d . . .
H30A H 0.9320 0.9168 0.2981 0.054 Uiso 1 1 calc R . .
H30B H 0.8835 0.9457 0.2804 0.054 Uiso 1 1 calc R . .
C31 C 0.9008(3) 0.8630(5) 0.2049(6) 0.036(2) Uani 1 1 d . . .
C32 C 0.9310(3) 0.8701(6) 0.1412(6) 0.039(2) Uani 1 1 d . . .
H32A H 0.9571 0.8980 0.1408 0.046 Uiso 1 1 calc R . .
C33 C 0.9126(3) 0.8258(7) 0.0796(6) 0.046(2) Uani 1 1 d . . .
C34 C 0.9325(3) 0.8064(6) 0.0025(6) 0.045(2) Uani 1 1 d . . .
H34A H 0.9461 0.7574 0.0081 0.054 Uiso 1 1 calc R . .
H34B H 0.9557 0.8424 -0.0086 0.054 Uiso 1 1 calc R . .
C35 C 0.9066(3) 0.8406(6) -0.1385(7) 0.047(3) Uani 1 1 d . . .
H35A H 0.9306 0.8703 -0.1522 0.057 Uiso 1 1 calc R . .
C36 C 0.8716(4) 0.8249(7) -0.1849(6) 0.046(3) Uani 1 1 d . . .
H36A H 0.8657 0.8428 -0.2384 0.055 Uiso 1 1 calc R . .
C37 C 0.8638(3) 0.7674(5) -0.0663(5) 0.0290(14) Uani 1 1 d . . .
C38 C 0.8089(3) 0.7493(6) 0.4518(6) 0.041(2) Uani 1 1 d . C .
C39 C 0.8058(5) 0.6724(7) 0.4341(8) 0.065(4) Uani 1 1 d . . .
C40 C 0.7665(7) 0.6404(9) 0.4698(10) 0.089(6) Uani 1 1 d . C .
H40A H 0.7597 0.5909 0.4561 0.107 Uiso 1 1 calc R . .
C41 C 0.7405(6) 0.6735(9) 0.5180(9) 0.075(4) Uani 1 1 d . . .
H41A H 0.7169 0.6478 0.5404 0.090 Uiso 1 1 calc R C .
C42 C 0.7473(4) 0.7464(7) 0.5365(7) 0.052(3) Uani 1 1 d . C .
H42A H 0.7276 0.7721 0.5696 0.063 Uiso 1 1 calc R . .
C43 C 0.7830(3) 0.7820(6) 0.5064(6) 0.039(2) Uani 1 1 d . . .
C44 C 0.8335(5) 0.6351(7) 0.3795(9) 0.081(4) Uani 0.67(4) 1 d PDU C 1
H44 H 0.8399 0.6733 0.3378 0.097 Uiso 0.67(4) 1 calc PR C 1
C45 C 0.8162(12) 0.5653(11) 0.3251(14) 0.075(6) Uani 0.67(4) 1 d PDU C 1
H45A H 0.8397 0.5473 0.2917 0.113 Uiso 0.67(4) 1 calc PR C 1
H45B H 0.7917 0.5808 0.2896 0.113 Uiso 0.67(4) 1 calc PR C 1
H45C H 0.8068 0.5260 0.3613 0.113 Uiso 0.67(4) 1 calc PR C 1
C46 C 0.8809(13) 0.621(2) 0.426(3) 0.149(14) Uani 0.67(4) 1 d PDU C 1
H46A H 0.9003 0.5959 0.3890 0.223 Uiso 0.67(4) 1 calc PR C 1
H46B H 0.8770 0.5907 0.4745 0.223 Uiso 0.67(4) 1 calc PR C 1
H46C H 0.8937 0.6684 0.4424 0.223 Uiso 0.67(4) 1 calc PR C 1
C44' C 0.8335(5) 0.6351(7) 0.3795(9) 0.081(4) Uani 0.33(4) 1 d PDU C 2
H44' H 0.8456 0.6723 0.3417 0.097 Uiso 0.33(4) 1 calc PR C 2
C45' C 0.7980(17) 0.585(3) 0.328(3) 0.075(6) Uani 0.33(4) 1 d PDU C 2
H45D H 0.8129 0.5562 0.2871 0.113 Uiso 0.33(4) 1 calc PR C 2
H45E H 0.7767 0.6176 0.3003 0.113 Uiso 0.33(4) 1 calc PR C 2
H45F H 0.7831 0.5524 0.3650 0.113 Uiso 0.33(4) 1 calc PR C 2
C46' C 0.874(3) 0.587(4) 0.419(7) 0.149(14) Uani 0.33(4) 1 d PDU C 2
H46D H 0.8971 0.5829 0.3795 0.223 Uiso 0.33(4) 1 calc PR C 2
H46E H 0.8639 0.5375 0.4330 0.223 Uiso 0.33(4) 1 calc PR C 2
H46F H 0.8856 0.6112 0.4685 0.223 Uiso 0.33(4) 1 calc PR C 2
C47 C 0.7866(4) 0.8636(6) 0.5290(7) 0.045(3) Uani 1 1 d . C .
H47A H 0.8077 0.8864 0.4915 0.054 Uiso 1 1 calc R . .
C48 C 0.8077(5) 0.8658(8) 0.6161(8) 0.066(4) Uani 1 1 d . . .
H48A H 0.8355 0.8396 0.6167 0.099 Uiso 1 1 calc R C .
H48B H 0.7882 0.8423 0.6543 0.099 Uiso 1 1 calc R . .
H48C H 0.8126 0.9170 0.6325 0.099 Uiso 1 1 calc R . .
C49 C 0.7458(5) 0.9071(9) 0.5221(10) 0.074(4) Uani 1 1 d . . .
H49A H 0.7292 0.8924 0.4728 0.111 Uiso 1 1 calc R C .
H49B H 0.7529 0.9595 0.5190 0.111 Uiso 1 1 calc R . .
H49C H 0.7284 0.8981 0.5700 0.111 Uiso 1 1 calc R . .
C50 C 0.8060(3) 0.7454(6) -0.1800(6) 0.043(2) Uani 1 1 d . . .
C51 C 0.8122(4) 0.6853(6) -0.2322(6) 0.043(2) Uani 1 1 d . . .
C52 C 0.7752(4) 0.6540(7) -0.2681(7) 0.053(3) Uani 1 1 d . . .
H52A H 0.7776 0.6131 -0.3035 0.064 Uiso 1 1 calc R . .
C53 C 0.7344(5) 0.6832(8) -0.2515(8) 0.068(4) Uani 1 1 d . . .
H53A H 0.7093 0.6608 -0.2757 0.082 Uiso 1 1 calc R . .
C54 C 0.7292(4) 0.7419(9) -0.2026(7) 0.060(3) Uani 1 1 d . . .
H54A H 0.7009 0.7604 -0.1935 0.072 Uiso 1 1 calc R . .
C55 C 0.7665(4) 0.7762(5) -0.1646(6) 0.041(2) Uani 1 1 d . . .
C56 C 0.8559(4) 0.6555(6) -0.2503(7) 0.054(3) Uani 1 1 d . . .
H56A H 0.8773 0.6775 -0.2100 0.065 Uiso 1 1 calc R . .
C57 C 0.8708(6) 0.6744(9) -0.3346(8) 0.081(5) Uani 1 1 d . . .
H57A H 0.9014 0.6606 -0.3392 0.122 Uiso 1 1 calc R . .
H57B H 0.8676 0.7274 -0.3438 0.122 Uiso 1 1 calc R . .
H57C H 0.8531 0.6476 -0.3754 0.122 Uiso 1 1 calc R . .
C58 C 0.8599(5) 0.5686(8) -0.2430(10) 0.085(5) Uani 1 1 d . . .
H58A H 0.8493 0.5527 -0.1902 0.128 Uiso 1 1 calc R . .
H58B H 0.8903 0.5541 -0.2473 0.128 Uiso 1 1 calc R . .
H58C H 0.8424 0.5455 -0.2869 0.128 Uiso 1 1 calc R . .
C59 C 0.7607(4) 0.8430(7) -0.1120(8) 0.060(3) Uani 1 1 d . . .
H59A H 0.7849 0.8427 -0.0699 0.072 Uiso 1 1 calc R . .
C60 C 0.7182(4) 0.8436(12) -0.0660(8) 0.086(5) Uani 1 1 d . . .
H60A H 0.7040 0.7956 -0.0716 0.129 Uiso 1 1 calc R . .
H60B H 0.6989 0.8818 -0.0888 0.129 Uiso 1 1 calc R . .
H60C H 0.7245 0.8538 -0.0082 0.129 Uiso 1 1 calc R . .
C61 C 0.7667(5) 0.9147(7) -0.1657(10) 0.079(5) Uani 1 1 d . . .
H61A H 0.7948 0.9128 -0.1918 0.118 Uiso 1 1 calc R . .
H61B H 0.7655 0.9583 -0.1309 0.118 Uiso 1 1 calc R . .
H61C H 0.7433 0.9173 -0.2077 0.118 Uiso 1 1 calc R . .
C62 C 0.7585(4) 0.8806(7) 0.3053(9) 0.058(3) Uani 1 1 d U . .
H62A H 0.7673 0.8934 0.3628 0.069 Uiso 1 1 calc R . .
C63 C 0.7484(3) 0.8068(7) 0.2947(7) 0.048(2) Uani 1 1 d U . .
H63A H 0.7506 0.7764 0.3454 0.058 Uiso 1 1 calc R . .
C64 C 0.7152(4) 0.7814(10) 0.2328(8) 0.077(4) Uani 1 1 d U . .
H64A H 0.7097 0.7287 0.2432 0.092 Uiso 1 1 calc R . .
H64B H 0.6878 0.8079 0.2431 0.092 Uiso 1 1 calc R . .
C65 C 0.7230(4) 0.7887(13) 0.1531(9) 0.101(6) Uani 1 1 d U . .
H65A H 0.6998 0.8197 0.1280 0.121 Uiso 1 1 calc R . .
H65B H 0.7206 0.7395 0.1275 0.121 Uiso 1 1 calc R . .
C66 C 0.7678(3) 0.8225(8) 0.1311(6) 0.050(2) Uani 1 1 d U . .
H66A H 0.7820 0.7975 0.0847 0.060 Uiso 1 1 calc R . .
C67 C 0.7815(4) 0.8921(7) 0.1444(8) 0.055(3) Uani 1 1 d U . .
H67A H 0.8030 0.9103 0.1048 0.066 Uiso 1 1 calc R . .
C68 C 0.7521(6) 0.9543(9) 0.1824(11) 0.088(5) Uani 1 1 d U . .
H68A H 0.7684 1.0011 0.1815 0.106 Uiso 1 1 calc R . .
H68B H 0.7259 0.9605 0.1464 0.106 Uiso 1 1 calc R . .
C69 C 0.7389(5) 0.9433(9) 0.2590(10) 0.080(4) Uani 1 1 d U . .
H69A H 0.7070 0.9364 0.2565 0.096 Uiso 1 1 calc R . .
H69B H 0.7449 0.9888 0.2906 0.096 Uiso 1 1 calc R . .
C70 C 0.8178(4) 0.6601(6) 0.1416(7) 0.049(2) Uani 1 1 d U . .
H70A H 0.8104 0.6942 0.1868 0.058 Uiso 1 1 calc R . .
C71 C 0.8598(5) 0.6404(6) 0.1382(7) 0.056(3) Uani 1 1 d U . .
H71A H 0.8781 0.6655 0.1813 0.067 Uiso 1 1 calc R . .
C72 C 0.8793(9) 0.5703(11) 0.1128(11) 0.115(7) Uani 1 1 d U . .
H72A H 0.9112 0.5766 0.1104 0.137 Uiso 1 1 calc R . .
H72B H 0.8737 0.5324 0.1544 0.137 Uiso 1 1 calc R . .
C73 C 0.8639(7) 0.5468(8) 0.0403(13) 0.103(5) Uani 1 1 d U . .
H73A H 0.8392 0.5134 0.0498 0.124 Uiso 1 1 calc R . .
H73B H 0.8868 0.5174 0.0149 0.124 Uiso 1 1 calc R . .
C74 C 0.8481(5) 0.6073(7) -0.0226(7) 0.065(3) Uani 1 1 d U . .
H74A H 0.8615 0.6062 -0.0771 0.078 Uiso 1 1 calc R . .
C75 C 0.8055(5) 0.6310(6) -0.0211(8) 0.059(3) Uani 1 1 d U . .
H75A H 0.7940 0.6474 -0.0758 0.071 Uiso 1 1 calc R . .
C76 C 0.7693(5) 0.6045(10) 0.0347(9) 0.086(5) Uani 1 1 d U . .
H76A H 0.7437 0.6371 0.0278 0.104 Uiso 1 1 calc R . .
H76B H 0.7604 0.5541 0.0189 0.104 Uiso 1 1 calc R . .
C77 C 0.7842(6) 0.6050(9) 0.1182(9) 0.079(4) Uani 1 1 d U . .
H77A H 0.7959 0.5557 0.1316 0.095 Uiso 1 1 calc R . .
H77B H 0.7588 0.6131 0.1524 0.095 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Ir1 N3 84.8(3) . . ?
C1 Ir1 C19 94.4(4) . . ?
N3 Ir1 C19 166.6(4) . . ?
C1 Ir1 C20 93.1(4) . . ?
N3 Ir1 C20 156.7(5) . . ?
C19 Ir1 C20 36.7(5) . . ?
C1 Ir1 C23 149.6(5) . . ?
N3 Ir1 C23 87.7(4) . . ?
C19 Ir1 C23 99.3(5) . . ?
C20 Ir1 C23 82.4(5) . . ?
C1 Ir1 C24 172.7(5) . . ?
N3 Ir1 C24 95.8(3) . . ?
C19 Ir1 C24 83.2(4) . . ?
C20 Ir1 C24 89.2(4) . . ?
C23 Ir1 C24 37.7(5) . . ?
C27 Ir2 N6 86.8(3) . . ?
C27 Ir2 C67 150.3(5) . . ?
N6 Ir2 C67 88.8(4) . . ?
C27 Ir2 C62 90.7(4) . . ?
N6 Ir2 C62 157.6(4) . . ?
C67 Ir2 C62 82.3(5) . . ?
C27 Ir2 C63 96.8(4) . . ?
N6 Ir2 C63 164.1(4) . . ?
C67 Ir2 C63 95.4(5) . . ?
C62 Ir2 C63 38.3(5) . . ?
C27 Ir2 C66 172.7(5) . . ?
N6 Ir2 C66 93.3(3) . . ?
C67 Ir2 C66 36.9(5) . . ?
C62 Ir2 C66 91.9(5) . . ?
C63 Ir2 C66 81.1(4) . . ?
C37 Ir3 C74 93.6(4) . . ?
C37 Ir3 N7 84.6(3) . . ?
C74 Ir3 N7 155.4(5) . . ?
C37 Ir3 C75 98.4(4) . . ?
C74 Ir3 C75 38.1(6) . . ?
N7 Ir3 C75 166.3(4) . . ?
C37 Ir3 C71 153.4(4) . . ?
C74 Ir3 C71 79.8(5) . . ?
N7 Ir3 C71 90.9(4) . . ?
C75 Ir3 C71 92.2(5) . . ?
C37 Ir3 C70 170.1(4) . . ?
C74 Ir3 C70 90.4(4) . . ?
N7 Ir3 C70 95.5(4) . . ?
C75 Ir3 C70 79.2(4) . . ?
C71 Ir3 C70 36.4(5) . . ?
F4 P1 F6 90.0(5) . . ?
F4 P1 F1 88.6(5) . . ?
F6 P1 F1 88.5(4) . . ?
F4 P1 F2 176.6(6) . . ?
F6 P1 F2 87.9(5) . . ?
F1 P1 F2 94.0(6) . . ?
F4 P1 F3 90.0(5) . . ?
F6 P1 F3 91.2(4) . . ?
F1 P1 F3 178.6(5) . . ?
F2 P1 F3 87.4(5) . . ?
F4 P1 F5 92.4(5) . . ?
F6 P1 F5 177.6(5) . . ?
F1 P1 F5 91.9(4) . . ?
F2 P1 F5 89.7(5) . . ?
F3 P1 F5 88.4(4) . . ?
F10 P2 F8 179.9(3) . . ?
F10 P2 F7 90.0(2) . . ?
F8 P2 F7 90.0(2) . . ?
F10 P2 F11 90.0(2) . . ?
F8 P2 F11 90.0(2) . . ?
F7 P2 F11 179.9(3) . . ?
F10 P2 F12 90.0(2) . . ?
F8 P2 F12 90.1(2) . . ?
F7 P2 F12 90.0(2) . . ?
F11 P2 F12 90.0(2) . . ?
F10 P2 F9 90.0(2) . . ?
F8 P2 F9 90.0(2) . . ?
F7 P2 F9 90.0(2) . . ?
F11 P2 F9 90.0(2) . . ?
F12 P2 F9 179.9(3) . . ?
C1 N1 C4 129.1(8) . . ?
C1 N1 C2 108.6(9) . . ?
C4 N1 C2 122.0(8) . . ?
C3 N2 C1 111.8(9) . . ?
C3 N2 C16 126.7(10) . . ?
C1 N2 C16 121.5(9) . . ?
C17 N3 N3 108.1(6) . 2_656 ?
C17 N3 Ir1 120.1(7) . . ?
N3 N3 Ir1 130.3(3) 2_656 . ?
C27 N4 C28 110.0(9) . . ?
C27 N4 C38 127.5(8) . . ?
C28 N4 C38 122.4(9) . . ?
C29 N5 C27 112.9(8) . . ?
C29 N5 C30 123.6(9) . . ?
C27 N5 C30 122.9(8) . . ?
N7 N6 C31 108.2(7) . . ?
N7 N6 Ir2 131.2(5) . . ?
C31 N6 Ir2 117.9(6) . . ?
C33 N7 N6 108.9(8) . . ?
C33 N7 Ir3 118.3(7) . . ?
N6 N7 Ir3 128.1(6) . . ?
C37 N8 C35 114.6(8) . . ?
C37 N8 C34 121.7(8) . . ?
C35 N8 C34 123.7(9) . . ?
C37 N9 C36 108.4(8) . . ?
C37 N9 C50 129.6(8) . . ?
C36 N9 C50 121.9(9) . . ?
N1 C1 N2 104.4(8) . . ?
N1 C1 Ir1 137.7(8) . . ?
N2 C1 Ir1 117.9(7) . . ?
C3 C2 N1 109.4(10) . . ?
C3 C2 H2A 125.3 . . ?
N1 C2 H2A 125.3 . . ?
C2 C3 N2 105.7(10) . . ?
C2 C3 H3A 127.2 . . ?
N2 C3 H3A 127.2 . . ?
N1 C4 C5 118.7(6) . . ?
N1 C4 C9 121.2(6) . . ?
C5 C4 C9 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C10 121.5(7) . . ?
C6 C5 C10 118.4(7) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 C13 118.9(6) . . ?
C4 C9 C13 121.1(6) . . ?
C12 C10 C11 109.2(17) . . ?
C12 C10 C5 110.4(13) . . ?
C11 C10 C5 112.5(16) . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C5 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C9 C13 C14 113(4) . . ?
C9 C13 C15 129(3) . . ?
C14 C13 C15 111(3) . . ?
C9 C13 H13 99.1 . . ?
C14 C13 H13 99.1 . . ?
C15 C13 H13 99.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C17 C16 N2 111.2(12) . . ?
C17 C16 H16A 109.4 . . ?
N2 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N2 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 C18 110.7(10) . . ?
N3 C17 C16 123.4(11) . . ?
C18 C17 C16 125.9(11) . . ?
C17 C18 C17 102.4(13) . 2_656 ?
C17 C18 H18A 128.8 . . ?
C17 C18 H18A 128.8 2_656 . ?
C20 C19 C26 120.4(13) . . ?
C20 C19 Ir1 71.7(7) . . ?
C26 C19 Ir1 108.5(8) . . ?
C20 C19 H19A 115.9 . . ?
C26 C19 H19A 115.9 . . ?
Ir1 C19 H19A 115.9 . . ?
C19 C20 C21 126.4(13) . . ?
C19 C20 Ir1 71.6(6) . . ?
C21 C20 Ir1 113.3(9) . . ?
C19 C20 H20A 112.9 . . ?
C21 C20 H20A 112.9 . . ?
Ir1 C20 H20A 112.9 . . ?
C20 C21 C22 110.3(11) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 113.4(12) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 124.4(14) . . ?
C24 C23 Ir1 72.6(6) . . ?
C22 C23 Ir1 110.7(8) . . ?
C24 C23 H23A 113.9 . . ?
C22 C23 H23A 113.9 . . ?
Ir1 C23 H23A 113.9 . . ?
C23 C24 C25 125.0(12) . . ?
C23 C24 Ir1 69.8(6) . . ?
C25 C24 Ir1 111.8(8) . . ?
C23 C24 H24A 114.0 . . ?
C25 C24 H24A 114.0 . . ?
Ir1 C24 H24A 114.0 . . ?
C26 C25 C24 113.7(10) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C19 115.1(12) . . ?
C25 C26 H26A 108.5 . . ?
C19 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
C19 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N5 C27 N4 103.1(8) . . ?
N5 C27 Ir2 119.4(6) . . ?
N4 C27 Ir2 137.4(7) . . ?
C29 C28 N4 107.1(10) . . ?
C29 C28 H28A 126.5 . . ?
N4 C28 H28A 126.5 . . ?
C28 C29 N5 106.8(9) . . ?
C28 C29 H29A 126.6 . . ?
N5 C29 H29A 126.6 . . ?
N5 C30 C31 111.7(9) . . ?
N5 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
N5 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
N6 C31 C32 109.2(8) . . ?
N6 C31 C30 122.8(9) . . ?
C32 C31 C30 127.4(9) . . ?
C33 C32 C31 102.6(8) . . ?
C33 C32 H32A 128.7 . . ?
C31 C32 H32A 128.7 . . ?
N7 C33 C32 110.8(9) . . ?
N7 C33 C34 123.0(10) . . ?
C32 C33 C34 126.3(9) . . ?
C33 C34 N8 113.0(8) . . ?
C33 C34 H34A 109.0 . . ?
N8 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
N8 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 N8 104.8(9) . . ?
C36 C35 H35A 127.6 . . ?
N8 C35 H35A 127.6 . . ?
C35 C36 N9 108.8(9) . . ?
C35 C36 H36A 125.6 . . ?
N9 C36 H36A 125.6 . . ?
N8 C37 N9 103.4(8) . . ?
N8 C37 Ir3 121.7(7) . . ?
N9 C37 Ir3 134.9(7) . . ?
C43 C38 C39 121.8(11) . . ?
C43 C38 N4 119.0(10) . . ?
C39 C38 N4 118.5(11) . . ?
C44 C39 C38 123.7(14) . . ?
C44 C39 C40 125.0(14) . . ?
C38 C39 C40 110.7(12) . . ?
C41 C40 C39 126.1(14) . . ?
C41 C40 H40A 117.0 . . ?
C39 C40 H40A 117.0 . . ?
C40 C41 C42 119.5(13) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C41 C42 C43 119.3(13) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C38 C43 C42 121.6(11) . . ?
C38 C43 C47 123.0(10) . . ?
C42 C43 C47 114.7(10) . . ?
C39 C44 C45 121.5(18) . . ?
C39 C44 C46 109(2) . . ?
C45 C44 C46 113.7(15) . . ?
C39 C44 H44 103.5 . . ?
C45 C44 H44 103.5 . . ?
C46 C44 H44 103.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H45D C45' H45E 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
H46D C46' H46E 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C49 C47 C43 116.3(11) . . ?
C49 C47 C48 112.5(10) . . ?
C43 C47 C48 105.9(9) . . ?
C49 C47 H47A 107.3 . . ?
C43 C47 H47A 107.3 . . ?
C48 C47 H47A 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 124.8(10) . . ?
C55 C50 N9 118.6(10) . . ?
C51 C50 N9 116.6(9) . . ?
C52 C51 C50 116.8(11) . . ?
C52 C51 C56 120.0(10) . . ?
C50 C51 C56 123.2(9) . . ?
C51 C52 C53 119.5(12) . . ?
C51 C52 H52A 120.3 . . ?
C53 C52 H52A 120.3 . . ?
C54 C53 C52 122.8(12) . . ?
C54 C53 H53A 118.6 . . ?
C52 C53 H53A 118.6 . . ?
C53 C54 C55 119.6(12) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C50 C55 C54 116.5(10) . . ?
C50 C55 C59 124.1(10) . . ?
C54 C55 C59 119.5(11) . . ?
C51 C56 C57 113.7(12) . . ?
C51 C56 C58 114.5(10) . . ?
C57 C56 C58 105.7(10) . . ?
C51 C56 H56A 107.5 . . ?
C57 C56 H56A 107.5 . . ?
C58 C56 H56A 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 C60 114.1(12) . . ?
C55 C59 C61 109.0(10) . . ?
C60 C59 C61 112.6(12) . . ?
C55 C59 H59A 106.9 . . ?
C60 C59 H59A 106.9 . . ?
C61 C59 H59A 106.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C69 126.4(13) . . ?
C63 C62 Ir2 71.3(7) . . ?
C69 C62 Ir2 111.6(9) . . ?
C63 C62 H62A 113.3 . . ?
C69 C62 H62A 113.3 . . ?
Ir2 C62 H62A 113.3 . . ?
C62 C63 C64 122.1(12) . . ?
C62 C63 Ir2 70.4(7) . . ?
C64 C63 Ir2 111.5(8) . . ?
C62 C63 H63A 115.0 . . ?
C64 C63 H63A 115.0 . . ?
Ir2 C63 H63A 115.0 . . ?
C65 C64 C63 119.4(11) . . ?
C65 C64 H64A 107.5 . . ?
C63 C64 H64A 107.5 . . ?
C65 C64 H64B 107.5 . . ?
C63 C64 H64B 107.5 . . ?
H64A C64 H64B 107.0 . . ?
C64 C65 C66 116.8(11) . . ?
C64 C65 H65A 108.1 . . ?
C66 C65 H65A 108.1 . . ?
C64 C65 H65B 108.1 . . ?
C66 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C67 C66 C65 127.3(12) . . ?
C67 C66 Ir2 68.7(6) . . ?
C65 C66 Ir2 108.9(8) . . ?
C67 C66 H66A 114.0 . . ?
C65 C66 H66A 114.0 . . ?
Ir2 C66 H66A 114.0 . . ?
C66 C67 C68 123.4(12) . . ?
C66 C67 Ir2 74.4(7) . . ?
C68 C67 Ir2 107.7(9) . . ?
C66 C67 H67A 114.6 . . ?
C68 C67 H67A 114.6 . . ?
Ir2 C67 H67A 114.6 . . ?
C69 C68 C67 117.0(12) . . ?
C69 C68 H68A 108.1 . . ?
C67 C68 H68A 108.1 . . ?
C69 C68 H68B 108.1 . . ?
C67 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C68 C69 C62 117.4(11) . . ?
C68 C69 H69A 107.9 . . ?
C62 C69 H69A 107.9 . . ?
C68 C69 H69B 107.9 . . ?
C62 C69 H69B 107.9 . . ?
H69A C69 H69B 107.2 . . ?
C71 C70 C77 118.3(12) . . ?
C71 C70 Ir3 70.1(7) . . ?
C77 C70 Ir3 112.2(8) . . ?
C71 C70 H70A 116.0 . . ?
C77 C70 H70A 116.0 . . ?
Ir3 C70 H70A 116.0 . . ?
C70 C71 C72 130.0(16) . . ?
C70 C71 Ir3 73.5(7) . . ?
C72 C71 Ir3 111.3(10) . . ?
C70 C71 H71A 111.7 . . ?
C72 C71 H71A 111.7 . . ?
Ir3 C71 H71A 111.7 . . ?
C73 C72 C71 113.1(16) . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 116.9(13) . . ?
C72 C73 H73A 108.1 . . ?
C74 C73 H73A 108.1 . . ?
C72 C73 H73B 108.1 . . ?
C74 C73 H73B 108.1 . . ?
H73A C73 H73B 107.3 . . ?
C75 C74 C73 118.6(12) . . ?
C75 C74 Ir3 71.3(7) . . ?
C73 C74 Ir3 109.4(9) . . ?
C75 C74 H74A 116.4 . . ?
C73 C74 H74A 116.4 . . ?
Ir3 C74 H74A 116.4 . . ?
C74 C75 C76 128.2(13) . . ?
C74 C75 Ir3 70.5(7) . . ?
C76 C75 Ir3 112.4(9) . . ?
C74 C75 H75A 112.6 . . ?
C76 C75 H75A 112.6 . . ?
Ir3 C75 H75A 112.6 . . ?
C77 C76 C75 110.6(12) . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 C70 116.8(11) . . ?
C76 C77 H77A 108.1 . . ?
C70 C77 H77A 108.1 . . ?
C76 C77 H77B 108.1 . . ?
C70 C77 H77B 108.1 . . ?
H77A C77 H77B 107.3 . . ?
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 C1 2.067(9) . ?
Ir1 N3 2.097(9) . ?
Ir1 C19 2.136(12) . ?
Ir1 C20 2.138(10) . ?
Ir1 C23 2.144(10) . ?
Ir1 C24 2.180(10) . ?
Ir2 C27 2.056(9) . ?
Ir2 N6 2.092(7) . ?
Ir2 C67 2.093(11) . ?
Ir2 C62 2.110(11) . ?
Ir2 C63 2.121(10) . ?
Ir2 C66 2.164(10) . ?
Ir3 C37 2.063(9) . ?
Ir3 C74 2.111(12) . ?
Ir3 N7 2.115(8) . ?
Ir3 C75 2.121(12) . ?
Ir3 C71 2.131(10) . ?
Ir3 C70 2.173(11) . ?
P1 F4 1.563(8) . ?
P1 F6 1.587(7) . ?
P1 F1 1.589(7) . ?
P1 F2 1.590(8) . ?
P1 F3 1.603(7) . ?
P1 F5 1.603(7) . ?
P2 F10 1.583(6) . ?
P2 F8 1.584(6) . ?
P2 F7 1.585(6) . ?
P2 F11 1.585(6) . ?
P2 F12 1.585(6) . ?
P2 F9 1.585(6) . ?
N1 C1 1.342(12) . ?
N1 C4 1.385(10) . ?
N1 C2 1.428(16) . ?
N2 C3 1.374(14) . ?
N2 C1 1.399(13) . ?
N2 C16 1.477(15) . ?
N3 C17 1.274(13) . ?
N3 N3 1.430(15) 2_656 ?
N4 C27 1.367(12) . ?
N4 C28 1.396(14) . ?
N4 C38 1.433(14) . ?
N5 C29 1.346(13) . ?
N5 C27 1.360(12) . ?
N5 C30 1.444(13) . ?
N6 N7 1.347(11) . ?
N6 C31 1.364(12) . ?
N7 C33 1.342(12) . ?
N8 C37 1.325(12) . ?
N8 C35 1.338(13) . ?
N8 C34 1.499(13) . ?
N9 C37 1.372(12) . ?
N9 C36 1.378(13) . ?
N9 C50 1.467(13) . ?
C2 C3 1.319(19) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.559(16) . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C13 1.520(13) . ?
C10 C12 1.495(19) . ?
C10 C11 1.506(18) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C14 1.57(2) . ?
C13 C15 1.57(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C17 1.452(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.426(15) . ?
C18 C17 1.426(15) 2_656 ?
C18 H18A 0.9500 . ?
C19 C20 1.345(19) . ?
C19 C26 1.570(18) . ?
C19 H19A 1.0000 . ?
C20 C21 1.552(18) . ?
C20 H20A 1.0000 . ?
C21 C22 1.60(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.479(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.396(17) . ?
C23 H23A 1.0000 . ?
C24 C25 1.527(17) . ?
C24 H24A 1.0000 . ?
C25 C26 1.51(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.334(17) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.477(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.431(14) . ?
C32 C33 1.398(15) . ?
C32 H32A 0.9500 . ?
C33 C34 1.467(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.331(16) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C38 C43 1.357(15) . ?
C38 C39 1.431(17) . ?
C39 C44 1.43(2) . ?
C39 C40 1.48(2) . ?
C40 C41 1.29(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.38(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.382(16) . ?
C42 H42A 0.9500 . ?
C43 C47 1.535(15) . ?
C44 C45 1.632(18) . ?
C44 C46 1.65(2) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47 C49 1.488(17) . ?
C47 C48 1.552(18) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.370(15) . ?
C50 C51 1.407(15) . ?
C51 C52 1.387(15) . ?
C51 C56 1.491(17) . ?
C52 C53 1.40(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.348(19) . ?
C53 H53A 0.9500 . ?
C54 C55 1.434(16) . ?
C54 H54A 0.9500 . ?
C55 C59 1.506(15) . ?
C56 C57 1.512(17) . ?
C56 C58 1.59(2) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.533(18) . ?
C59 C61 1.59(2) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.388(18) . ?
C62 C69 1.489(19) . ?
C62 H62A 1.0000 . ?
C63 C64 1.493(16) . ?
C63 H63A 1.0000 . ?
C64 C65 1.345(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.565(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.350(18) . ?
C66 H66A 1.0000 . ?
C67 C68 1.592(18) . ?
C67 H67A 1.0000 . ?
C68 C69 1.35(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.346(18) . ?
C70 C77 1.482(17) . ?
C70 H70A 1.0000 . ?
C71 C72 1.48(2) . ?
C71 H71A 1.0000 . ?
C72 C73 1.34(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.58(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.38(2) . ?
C74 H74A 1.0000 . ?
C75 C76 1.543(19) . ?
C75 H75A 1.0000 . ?
C76 C77 1.43(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
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
C1 Ir1 N3 C17 46.1(8) . . . . ?
C19 Ir1 N3 C17 133.5(17) . . . . ?
C20 Ir1 N3 C17 -39.6(13) . . . . ?
C23 Ir1 N3 C17 -104.4(8) . . . . ?
C24 Ir1 N3 C17 -141.3(8) . . . . ?
C1 Ir1 N3 N3 -149.6(10) . . . 2_656 ?
C19 Ir1 N3 N3 -62(2) . . . 2_656 ?
C20 Ir1 N3 N3 124.7(11) . . . 2_656 ?
C23 Ir1 N3 N3 59.9(10) . . . 2_656 ?
C24 Ir1 N3 N3 23.1(10) . . . 2_656 ?
C27 Ir2 N6 N7 157.4(9) . . . . ?
C67 Ir2 N6 N7 -51.9(9) . . . . ?
C62 Ir2 N6 N7 -118.5(12) . . . . ?
C63 Ir2 N6 N7 53.8(18) . . . . ?
C66 Ir2 N6 N7 -15.2(9) . . . . ?
C27 Ir2 N6 C31 -43.8(7) . . . . ?
C67 Ir2 N6 C31 106.8(8) . . . . ?
C62 Ir2 N6 C31 40.3(15) . . . . ?
C63 Ir2 N6 C31 -147.4(12) . . . . ?
C66 Ir2 N6 C31 143.5(8) . . . . ?
C31 N6 N7 C33 1.5(11) . . . . ?
Ir2 N6 N7 C33 161.8(8) . . . . ?
C31 N6 N7 Ir3 156.4(6) . . . . ?
Ir2 N6 N7 Ir3 -43.3(11) . . . . ?
C37 Ir3 N7 C33 -47.8(8) . . . . ?
C74 Ir3 N7 C33 39.1(13) . . . . ?
C75 Ir3 N7 C33 -151.2(16) . . . . ?
C71 Ir3 N7 C33 106.0(8) . . . . ?
C70 Ir3 N7 C33 142.2(8) . . . . ?
C37 Ir3 N7 N6 159.4(7) . . . . ?
C74 Ir3 N7 N6 -113.7(10) . . . . ?
C75 Ir3 N7 N6 56.0(19) . . . . ?
C71 Ir3 N7 N6 -46.8(8) . . . . ?
C70 Ir3 N7 N6 -10.6(8) . . . . ?
C4 N1 C1 N2 -176.0(9) . . . . ?
C2 N1 C1 N2 -2.0(11) . . . . ?
C4 N1 C1 Ir1 6.5(17) . . . . ?
C2 N1 C1 Ir1 -179.5(9) . . . . ?
C3 N2 C1 N1 -0.3(12) . . . . ?
C16 N2 C1 N1 -177.9(10) . . . . ?
C3 N2 C1 Ir1 177.8(7) . . . . ?
C16 N2 C1 Ir1 0.2(15) . . . . ?
N3 Ir1 C1 N1 137.4(11) . . . . ?
C19 Ir1 C1 N1 -29.2(12) . . . . ?
C20 Ir1 C1 N1 -65.9(12) . . . . ?
C23 Ir1 C1 N1 -146.2(11) . . . . ?
C24 Ir1 C1 N1 42(4) . . . . ?
N3 Ir1 C1 N2 -39.9(8) . . . . ?
C19 Ir1 C1 N2 153.5(9) . . . . ?
C20 Ir1 C1 N2 116.8(9) . . . . ?
C23 Ir1 C1 N2 36.5(13) . . . . ?
C24 Ir1 C1 N2 -135(3) . . . . ?
C1 N1 C2 C3 3.8(13) . . . . ?
C4 N1 C2 C3 178.3(10) . . . . ?
N1 C2 C3 N2 -3.8(13) . . . . ?
C1 N2 C3 C2 2.6(14) . . . . ?
C16 N2 C3 C2 -180.0(12) . . . . ?
C1 N1 C4 C5 -80.0(11) . . . . ?
C2 N1 C4 C5 106.7(9) . . . . ?
C1 N1 C4 C9 97.2(11) . . . . ?
C2 N1 C4 C9 -76.1(11) . . . . ?
N1 C4 C5 C6 177.2(8) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
N1 C4 C5 C10 -6.5(11) . . . . ?
C9 C4 C5 C10 176.4(10) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C10 C5 C6 C7 -176.5(10) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C7 C8 C9 C13 -179.6(9) . . . . ?
N1 C4 C9 C8 -177.1(9) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
N1 C4 C9 C13 2.4(10) . . . . ?
C5 C4 C9 C13 179.5(9) . . . . ?
C4 C5 C10 C12 -78.9(15) . . . . ?
C6 C5 C10 C12 97.6(14) . . . . ?
C4 C5 C10 C11 158.9(12) . . . . ?
C6 C5 C10 C11 -24.7(15) . . . . ?
C8 C9 C13 C14 68(4) . . . . ?
C4 C9 C13 C14 -112(4) . . . . ?
C8 C9 C13 C15 -79(5) . . . . ?
C4 C9 C13 C15 102(5) . . . . ?
C3 N2 C16 C17 -123.8(13) . . . . ?
C1 N2 C16 C17 53.4(17) . . . . ?
N3 N3 C17 C18 1.0(12) 2_656 . . . ?
Ir1 N3 C17 C18 168.5(5) . . . . ?
N3 N3 C17 C16 -175.7(11) 2_656 . . . ?
Ir1 N3 C17 C16 -8.2(15) . . . . ?
N2 C16 C17 N3 -49.3(18) . . . . ?
N2 C16 C17 C18 134.5(11) . . . . ?
N3 C17 C18 C17 -0.4(5) . . . 2_656 ?
C16 C17 C18 C17 176.2(15) . . . 2_656 ?
C1 Ir1 C19 C20 -89.2(7) . . . . ?
N3 Ir1 C19 C20 -175.4(14) . . . . ?
C23 Ir1 C19 C20 63.6(8) . . . . ?
C24 Ir1 C19 C20 97.8(8) . . . . ?
C1 Ir1 C19 C26 154.0(10) . . . . ?
N3 Ir1 C19 C26 68(2) . . . . ?
C20 Ir1 C19 C26 -116.8(13) . . . . ?
C23 Ir1 C19 C26 -53.2(11) . . . . ?
C24 Ir1 C19 C26 -19.0(10) . . . . ?
C26 C19 C20 C21 -4.6(19) . . . . ?
Ir1 C19 C20 C21 -105.8(13) . . . . ?
C26 C19 C20 Ir1 101.2(11) . . . . ?
C1 Ir1 C20 C19 93.3(8) . . . . ?
N3 Ir1 C20 C19 177.3(8) . . . . ?
C23 Ir1 C20 C19 -116.9(8) . . . . ?
C24 Ir1 C20 C19 -79.7(8) . . . . ?
C1 Ir1 C20 C21 -144.2(13) . . . . ?
N3 Ir1 C20 C21 -60.2(16) . . . . ?
C19 Ir1 C20 C21 122.5(15) . . . . ?
C23 Ir1 C20 C21 5.6(12) . . . . ?
C24 Ir1 C20 C21 42.8(13) . . . . ?
C19 C20 C21 C22 95(2) . . . . ?
Ir1 C20 C21 C22 10.9(19) . . . . ?
C20 C21 C22 C23 -30(2) . . . . ?
C21 C22 C23 C24 -47.6(19) . . . . ?
C21 C22 C23 Ir1 35.0(19) . . . . ?
C1 Ir1 C23 C24 -178.3(7) . . . . ?
N3 Ir1 C23 C24 -102.6(6) . . . . ?
C19 Ir1 C23 C24 65.9(7) . . . . ?
C20 Ir1 C23 C24 98.6(7) . . . . ?
C1 Ir1 C23 C22 60.7(17) . . . . ?
N3 Ir1 C23 C22 136.4(13) . . . . ?
C19 Ir1 C23 C22 -55.1(13) . . . . ?
C20 Ir1 C23 C22 -22.4(13) . . . . ?
C24 Ir1 C23 C22 -121.0(15) . . . . ?
C22 C23 C24 C25 0.5(18) . . . . ?
Ir1 C23 C24 C25 -103.0(11) . . . . ?
C22 C23 C24 Ir1 103.5(11) . . . . ?
C1 Ir1 C24 C23 173(3) . . . . ?
N3 Ir1 C24 C23 78.6(7) . . . . ?
C19 Ir1 C24 C23 -114.9(8) . . . . ?
C20 Ir1 C24 C23 -78.6(8) . . . . ?
C1 Ir1 C24 C25 -66(3) . . . . ?
N3 Ir1 C24 C25 -160.7(10) . . . . ?
C19 Ir1 C24 C25 5.9(10) . . . . ?
C20 Ir1 C24 C25 42.2(11) . . . . ?
C23 Ir1 C24 C25 120.8(13) . . . . ?
C23 C24 C25 C26 89.7(18) . . . . ?
Ir1 C24 C25 C26 9.7(17) . . . . ?
C24 C25 C26 C19 -27(2) . . . . ?
C20 C19 C26 C25 -48.5(18) . . . . ?
Ir1 C19 C26 C25 30.8(16) . . . . ?
C29 N5 C27 N4 -3.4(11) . . . . ?
C30 N5 C27 N4 -174.7(9) . . . . ?
C29 N5 C27 Ir2 179.3(7) . . . . ?
C30 N5 C27 Ir2 7.9(12) . . . . ?
C28 N4 C27 N5 1.8(11) . . . . ?
C38 N4 C27 N5 178.7(10) . . . . ?
C28 N4 C27 Ir2 178.4(8) . . . . ?
C38 N4 C27 Ir2 -4.7(17) . . . . ?
N6 Ir2 C27 N5 35.1(7) . . . . ?
C67 Ir2 C27 N5 -46.9(12) . . . . ?
C62 Ir2 C27 N5 -122.6(8) . . . . ?
C63 Ir2 C27 N5 -160.5(7) . . . . ?
C66 Ir2 C27 N5 126(3) . . . . ?
N6 Ir2 C27 N4 -141.1(10) . . . . ?
C67 Ir2 C27 N4 136.9(11) . . . . ?
C62 Ir2 C27 N4 61.3(11) . . . . ?
C63 Ir2 C27 N4 23.3(11) . . . . ?
C66 Ir2 C27 N4 -50(3) . . . . ?
C27 N4 C28 C29 0.4(13) . . . . ?
C38 N4 C28 C29 -176.8(10) . . . . ?
N4 C28 C29 N5 -2.4(13) . . . . ?
C27 N5 C29 C28 3.7(13) . . . . ?
C30 N5 C29 C28 175.0(10) . . . . ?
C29 N5 C30 C31 132.4(10) . . . . ?
C27 N5 C30 C31 -57.2(13) . . . . ?
N7 N6 C31 C32 2.3(11) . . . . ?
Ir2 N6 C31 C32 -161.0(7) . . . . ?
N7 N6 C31 C30 174.2(9) . . . . ?
Ir2 N6 C31 C30 10.9(13) . . . . ?
N5 C30 C31 N6 45.5(13) . . . . ?
N5 C30 C31 C32 -144.2(10) . . . . ?
N6 C31 C32 C33 -5.0(11) . . . . ?
C30 C31 C32 C33 -176.4(10) . . . . ?
N6 N7 C33 C32 -5.0(12) . . . . ?
Ir3 N7 C33 C32 -162.6(7) . . . . ?
N6 N7 C33 C34 174.2(10) . . . . ?
Ir3 N7 C33 C34 16.5(14) . . . . ?
C31 C32 C33 N7 6.0(12) . . . . ?
C31 C32 C33 C34 -173.1(11) . . . . ?
N7 C33 C34 N8 39.9(15) . . . . ?
C32 C33 C34 N8 -141.1(11) . . . . ?
C37 N8 C34 C33 -51.8(13) . . . . ?
C35 N8 C34 C33 129.3(11) . . . . ?
C37 N8 C35 C36 0.2(13) . . . . ?
C34 N8 C35 C36 179.2(9) . . . . ?
N8 C35 C36 N9 -1.6(12) . . . . ?
C37 N9 C36 C35 2.4(12) . . . . ?
C50 N9 C36 C35 -174.1(10) . . . . ?
C35 N8 C37 N9 1.2(11) . . . . ?
C34 N8 C37 N9 -177.8(8) . . . . ?
C35 N8 C37 Ir3 -178.6(7) . . . . ?
C34 N8 C37 Ir3 2.5(12) . . . . ?
C36 N9 C37 N8 -2.1(10) . . . . ?
C50 N9 C37 N8 174.0(10) . . . . ?
C36 N9 C37 Ir3 177.6(8) . . . . ?
C50 N9 C37 Ir3 -6.3(15) . . . . ?
C74 Ir3 C37 N8 -117.0(9) . . . . ?
N7 Ir3 C37 N8 38.3(7) . . . . ?
C75 Ir3 C37 N8 -155.1(8) . . . . ?
C71 Ir3 C37 N8 -42.7(13) . . . . ?
C70 Ir3 C37 N8 130(2) . . . . ?
C74 Ir3 C37 N9 63.3(10) . . . . ?
N7 Ir3 C37 N9 -141.4(9) . . . . ?
C75 Ir3 C37 N9 25.2(10) . . . . ?
C71 Ir3 C37 N9 137.6(11) . . . . ?
C70 Ir3 C37 N9 -50(3) . . . . ?
C27 N4 C38 C43 -102.5(12) . . . . ?
C28 N4 C38 C43 74.1(14) . . . . ?
C27 N4 C38 C39 86.7(14) . . . . ?
C28 N4 C38 C39 -96.7(13) . . . . ?
C43 C38 C39 C44 -177.5(12) . . . . ?
N4 C38 C39 C44 -7.0(18) . . . . ?
C43 C38 C39 C40 11.0(16) . . . . ?
N4 C38 C39 C40 -178.5(10) . . . . ?
C44 C39 C40 C41 -178.5(16) . . . . ?
C38 C39 C40 C41 -7(2) . . . . ?
C39 C40 C41 C42 3(3) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C39 C38 C43 C42 -12.0(17) . . . . ?
N4 C38 C43 C42 177.6(10) . . . . ?
C39 C38 C43 C47 177.7(11) . . . . ?
N4 C38 C43 C47 7.3(15) . . . . ?
C41 C42 C43 C38 7.3(18) . . . . ?
C41 C42 C43 C47 178.4(12) . . . . ?
C38 C39 C44 C45 -147.8(15) . . . . ?
C40 C39 C44 C45 23(2) . . . . ?
C38 C39 C44 C46 77(3) . . . . ?
C40 C39 C44 C46 -112(2) . . . . ?
C38 C43 C47 C49 127.4(12) . . . . ?
C42 C43 C47 C49 -43.5(15) . . . . ?
C38 C43 C47 C48 -106.9(11) . . . . ?
C42 C43 C47 C48 82.2(12) . . . . ?
C37 N9 C50 C55 84.3(13) . . . . ?
C36 N9 C50 C55 -100.1(12) . . . . ?
C37 N9 C50 C51 -98.0(12) . . . . ?
C36 N9 C50 C51 77.7(13) . . . . ?
C55 C50 C51 C52 -2.3(16) . . . . ?
N9 C50 C51 C52 -179.9(9) . . . . ?
C55 C50 C51 C56 177.2(10) . . . . ?
N9 C50 C51 C56 -0.4(15) . . . . ?
C50 C51 C52 C53 0.4(16) . . . . ?
C56 C51 C52 C53 -179.1(11) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C51 C50 C55 C54 2.6(16) . . . . ?
N9 C50 C55 C54 -179.8(10) . . . . ?
C51 C50 C55 C59 -176.7(11) . . . . ?
N9 C50 C55 C59 0.9(16) . . . . ?
C53 C54 C55 C50 -1.0(17) . . . . ?
C53 C54 C55 C59 178.3(12) . . . . ?
C52 C51 C56 C57 73.4(14) . . . . ?
C50 C51 C56 C57 -106.1(13) . . . . ?
C52 C51 C56 C58 -48.3(16) . . . . ?
C50 C51 C56 C58 132.2(12) . . . . ?
C50 C55 C59 C60 -148.2(12) . . . . ?
C54 C55 C59 C60 32.6(16) . . . . ?
C50 C55 C59 C61 84.9(13) . . . . ?
C54 C55 C59 C61 -94.3(13) . . . . ?
C27 Ir2 C62 C63 -100.1(7) . . . . ?
N6 Ir2 C62 C63 176.6(8) . . . . ?
C67 Ir2 C62 C63 108.8(8) . . . . ?
C66 Ir2 C62 C63 73.1(8) . . . . ?
C27 Ir2 C62 C69 137.2(11) . . . . ?
N6 Ir2 C62 C69 53.9(17) . . . . ?
C67 Ir2 C62 C69 -13.8(11) . . . . ?
C63 Ir2 C62 C69 -122.7(14) . . . . ?
C66 Ir2 C62 C69 -49.6(11) . . . . ?
C69 C62 C63 C64 0(2) . . . . ?
Ir2 C62 C63 C64 -103.6(11) . . . . ?
C69 C62 C63 Ir2 103.4(13) . . . . ?
C27 Ir2 C63 C62 82.5(8) . . . . ?
N6 Ir2 C63 C62 -175.2(12) . . . . ?
C67 Ir2 C63 C62 -70.4(8) . . . . ?
C66 Ir2 C63 C62 -104.6(8) . . . . ?
C27 Ir2 C63 C64 -159.8(10) . . . . ?
N6 Ir2 C63 C64 -57.5(19) . . . . ?
C67 Ir2 C63 C64 47.3(11) . . . . ?
C62 Ir2 C63 C64 117.7(14) . . . . ?
C66 Ir2 C63 C64 13.1(10) . . . . ?
C62 C63 C64 C65 68(2) . . . . ?
Ir2 C63 C64 C65 -12(2) . . . . ?
C63 C64 C65 C66 1(3) . . . . ?
C64 C65 C66 C67 -67(2) . . . . ?
C64 C65 C66 Ir2 10(2) . . . . ?
C27 Ir2 C66 C67 -175(3) . . . . ?
N6 Ir2 C66 C67 -83.6(7) . . . . ?
C62 Ir2 C66 C67 74.6(8) . . . . ?
C63 Ir2 C66 C67 111.4(8) . . . . ?
C27 Ir2 C66 C65 62(3) . . . . ?
N6 Ir2 C66 C65 152.8(11) . . . . ?
C67 Ir2 C66 C65 -123.6(14) . . . . ?
C62 Ir2 C66 C65 -49.1(12) . . . . ?
C63 Ir2 C66 C65 -12.2(11) . . . . ?
C65 C66 C67 C68 -3(2) . . . . ?
Ir2 C66 C67 C68 -101.1(12) . . . . ?
C65 C66 C67 Ir2 98.1(13) . . . . ?
C27 Ir2 C67 C66 178.6(7) . . . . ?
N6 Ir2 C67 C66 97.1(7) . . . . ?
C62 Ir2 C67 C66 -103.6(8) . . . . ?
C63 Ir2 C67 C66 -67.5(7) . . . . ?
C27 Ir2 C67 C68 -60.7(14) . . . . ?
N6 Ir2 C67 C68 -142.2(10) . . . . ?
C62 Ir2 C67 C68 17.2(10) . . . . ?
C63 Ir2 C67 C68 53.2(11) . . . . ?
C66 Ir2 C67 C68 120.7(13) . . . . ?
C66 C67 C68 C69 63(2) . . . . ?
Ir2 C67 C68 C69 -20(2) . . . . ?
C67 C68 C69 C62 9(3) . . . . ?
C63 C62 C69 C68 -76(2) . . . . ?
Ir2 C62 C69 C68 6(2) . . . . ?
C37 Ir3 C70 C71 -174(2) . . . . ?
C74 Ir3 C70 C71 72.1(8) . . . . ?
N7 Ir3 C70 C71 -83.9(7) . . . . ?
C75 Ir3 C70 C71 108.8(8) . . . . ?
C37 Ir3 C70 C77 72(3) . . . . ?
C74 Ir3 C70 C77 -41.2(11) . . . . ?
N7 Ir3 C70 C77 162.7(11) . . . . ?
C75 Ir3 C70 C77 -4.5(11) . . . . ?
C71 Ir3 C70 C77 -113.3(14) . . . . ?
C77 C70 C71 C72 1(2) . . . . ?
Ir3 C70 C71 C72 -104.2(14) . . . . ?
C77 C70 C71 Ir3 105.2(10) . . . . ?
C37 Ir3 C71 C70 177.8(8) . . . . ?
C74 Ir3 C71 C70 -104.7(8) . . . . ?
N7 Ir3 C71 C70 98.2(7) . . . . ?
C75 Ir3 C71 C70 -68.5(8) . . . . ?
C37 Ir3 C71 C72 -55.1(18) . . . . ?
C74 Ir3 C71 C72 22.4(14) . . . . ?
N7 Ir3 C71 C72 -134.7(14) . . . . ?
C75 Ir3 C71 C72 58.6(15) . . . . ?
C70 Ir3 C71 C72 127.1(17) . . . . ?
C70 C71 C72 C73 51(3) . . . . ?
Ir3 C71 C72 C73 -35(2) . . . . ?
C71 C72 C73 C74 29(3) . . . . ?
C72 C73 C74 C75 -88(2) . . . . ?
C72 C73 C74 Ir3 -10(2) . . . . ?
C37 Ir3 C74 C75 -99.0(7) . . . . ?
N7 Ir3 C74 C75 176.1(8) . . . . ?
C71 Ir3 C74 C75 106.9(8) . . . . ?
C70 Ir3 C74 C75 71.9(8) . . . . ?
C37 Ir3 C74 C73 146.4(11) . . . . ?
N7 Ir3 C74 C73 61.4(15) . . . . ?
C75 Ir3 C74 C73 -114.6(13) . . . . ?
C71 Ir3 C74 C73 -7.7(12) . . . . ?
C70 Ir3 C74 C73 -42.7(12) . . . . ?
C73 C74 C75 C76 -1(2) . . . . ?
Ir3 C74 C75 C76 -103.7(13) . . . . ?
C73 C74 C75 Ir3 102.4(12) . . . . ?
C37 Ir3 C75 C74 85.1(7) . . . . ?
N7 Ir3 C75 C74 -173.0(14) . . . . ?
C71 Ir3 C75 C74 -70.4(8) . . . . ?
C70 Ir3 C75 C74 -104.7(8) . . . . ?
C37 Ir3 C75 C76 -150.6(11) . . . . ?
C74 Ir3 C75 C76 124.3(14) . . . . ?
N7 Ir3 C75 C76 -49(2) . . . . ?
C71 Ir3 C75 C76 53.9(12) . . . . ?
C70 Ir3 C75 C76 19.6(11) . . . . ?
C74 C75 C76 C77 50(2) . . . . ?
Ir3 C75 C76 C77 -32.3(18) . . . . ?
C75 C76 C77 C70 29(2) . . . . ?
C71 C70 C77 C76 -91.6(18) . . . . ?
Ir3 C70 C77 C76 -13(2) . . . . ?
