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#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710795.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_7710795
loop_
_publ_author_name
'Palmese, Marco'
'Pérez-Torrente, Jesús J.'
'Passarelli, Vincenzo'
_publ_section_title
;
 Cyclometalated iridium complexes based on monodentate aminophosphanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02081E
_journal_year                    2022
_chemical_formula_moiety
'C59 H57 Ir N4 P3, P F6, 1.5(C2 H3 N), 0.5(C4 H10 O)'
_chemical_formula_sum            'C64 H66.5 F6 Ir N5.5 O0.5 P4'
_chemical_formula_weight         1350.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.556(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8378(10)
_cell_length_b                   23.4102(8)
_cell_length_c                   20.6295(8)
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.290
_cell_volume                     11990.8(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            337915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'Mo microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.415
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         22758
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+27.7541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19821
_reflns_number_total             22758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02081e3.cif
_cod_data_source_block           cmpd_12PF6_VPX396v_MP1195a
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H133 F12 Ir2 N11 O P8'
_cod_original_formula_weight         2701.61
_cod_original_formula_moiety
'2 (C59 H57 Ir N4 P3), 2 (P F6), 3 (C2 H3 N), C4 H10 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710795
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.85496(17) 0.20827(17) 0.2659(2) 0.0278(9) Uani 1 1 d . . . . .
C2 C 0.87974(18) 0.16313(17) 0.2339(2) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.9081 0.1427 0.2552 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8634(2) 0.14794(19) 0.1717(2) 0.0406(11) Uani 1 1 d . . . . .
H3 H 0.8813 0.1180 0.1498 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8208(2) 0.1767(2) 0.1414(2) 0.0451(13) Uani 1 1 d . . . . .
H4 H 0.8090 0.1661 0.0989 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7956(2) 0.2204(2) 0.1732(2) 0.0426(12) Uani 1 1 d . . . . .
H5 H 0.7664 0.2399 0.1524 0.051 Uiso 1 1 calc R U . . .
C6 C 0.81217(18) 0.23653(18) 0.2351(2) 0.0329(10) Uani 1 1 d . . . . .
H6 H 0.7944 0.2668 0.2565 0.040 Uiso 1 1 calc R U . . .
C7 C 0.86078(17) 0.17328(19) 0.4000(2) 0.0340(10) Uani 1 1 d . . . . .
C8 C 0.8377(2) 0.1220(2) 0.3788(3) 0.0476(13) Uani 1 1 d . . . . .
H8 H 0.8338 0.1141 0.3338 0.057 Uiso 1 1 calc R U . . .
C9 C 0.8205(2) 0.0824(3) 0.4242(3) 0.0611(17) Uani 1 1 d . . . . .
H9 H 0.8048 0.0474 0.4100 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8261(2) 0.0937(2) 0.4900(3) 0.0557(16) Uani 1 1 d . . . . .
H10 H 0.8140 0.0666 0.5206 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8493(2) 0.1443(2) 0.5111(3) 0.0481(13) Uani 1 1 d . . . . .
H11 H 0.8529 0.1521 0.5562 0.058 Uiso 1 1 calc R U . . .
C12 C 0.86724(18) 0.1837(2) 0.4662(2) 0.0388(11) Uani 1 1 d . . . . .
H12 H 0.8840 0.2180 0.4807 0.047 Uiso 1 1 calc R U . . .
C13 C 0.86254(15) 0.32561(17) 0.40805(18) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.91911(15) 0.32881(16) 0.41132(17) 0.0219(8) Uani 1 1 d . . . . .
C15 C 0.94065(16) 0.36999(17) 0.45359(18) 0.0258(8) Uani 1 1 d . . . . .
H15 H 0.9787 0.3742 0.4565 0.031 Uiso 1 1 calc R U . . .
C16 C 0.90907(18) 0.40519(19) 0.4917(2) 0.0312(9) Uani 1 1 d . . . . .
C17 C 0.85396(18) 0.39854(19) 0.4882(2) 0.0330(10) Uani 1 1 d . . . . .
H17 H 0.8320 0.4211 0.5152 0.040 Uiso 1 1 calc R U . . .
C18 C 0.83017(17) 0.35954(18) 0.44614(19) 0.0294(9) Uani 1 1 d . . . . .
H18 H 0.7921 0.3560 0.4433 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9349(2) 0.4499(2) 0.5343(2) 0.0461(13) Uani 1 1 d . . . . .
H19A H 0.9069 0.4731 0.5541 0.069 Uiso 1 1 calc R U . . .
H19B H 0.9579 0.4745 0.5082 0.069 Uiso 1 1 calc R U . . .
H19C H 0.9569 0.4314 0.5684 0.069 Uiso 1 1 calc R U . . .
C20 C 0.99222(16) 0.12097(15) 0.36671(18) 0.0227(8) Uani 1 1 d . . . . .
C21 C 0.97652(16) 0.07421(16) 0.32898(19) 0.0248(8) Uani 1 1 d . . . . .
H21 H 0.9795 0.0758 0.2832 0.030 Uiso 1 1 calc R U . . .
C22 C 0.95647(17) 0.02521(17) 0.3580(2) 0.0312(9) Uani 1 1 d . . . . .
H22 H 0.9453 -0.0063 0.3318 0.037 Uiso 1 1 calc R U . . .
C23 C 0.95275(19) 0.02211(19) 0.4245(2) 0.0375(11) Uani 1 1 d . . . . .
H23 H 0.9395 -0.0116 0.4441 0.045 Uiso 1 1 calc R U . . .
C24 C 0.96840(18) 0.06851(19) 0.4625(2) 0.0347(10) Uani 1 1 d . . . . .
H24 H 0.9660 0.0664 0.5083 0.042 Uiso 1 1 calc R U . . .
C25 C 0.98737(17) 0.11756(17) 0.4341(2) 0.0286(9) Uani 1 1 d . . . . .
H25 H 0.9972 0.1494 0.4605 0.034 Uiso 1 1 calc R U . . .
C26 C 1.08485(15) 0.19797(16) 0.35245(19) 0.0230(8) Uani 1 1 d . . . . .
C27 C 1.10737(17) 0.18175(16) 0.4123(2) 0.0275(9) Uani 1 1 d . . . . .
H27 H 1.0868 0.1601 0.4417 0.033 Uiso 1 1 calc R U . . .
C28 C 1.16016(18) 0.19731(18) 0.4290(2) 0.0332(10) Uani 1 1 d . . . . .
H28 H 1.1754 0.1860 0.4698 0.040 Uiso 1 1 calc R U . . .
C29 C 1.19040(18) 0.22897(18) 0.3871(2) 0.0334(10) Uani 1 1 d . . . . .
H29 H 1.2261 0.2398 0.3992 0.040 Uiso 1 1 calc R U . . .
C30 C 1.16874(17) 0.24498(18) 0.3272(2) 0.0303(9) Uani 1 1 d . . . . .
H30 H 1.1897 0.2664 0.2979 0.036 Uiso 1 1 calc R U . . .
C31 C 1.11613(16) 0.22947(16) 0.31008(19) 0.0247(8) Uani 1 1 d . . . . .
H31 H 1.1013 0.2405 0.2690 0.030 Uiso 1 1 calc R U . . .
C32 C 1.04819(15) 0.13507(15) 0.21673(18) 0.0214(8) Uani 1 1 d . . . . .
C33 C 1.08203(16) 0.09636(16) 0.24865(19) 0.0245(8) Uani 1 1 d . . . . .
H33 H 1.0847 0.0965 0.2947 0.029 Uiso 1 1 calc R U . . .
C34 C 1.11175(16) 0.05779(17) 0.2140(2) 0.0280(9) Uani 1 1 d . . . . .
H34 H 1.1342 0.0312 0.2366 0.034 Uiso 1 1 calc R U . . .
C35 C 1.10966(17) 0.05699(18) 0.1466(2) 0.0315(9) Uani 1 1 d . . . . .
C36 C 1.07613(18) 0.09557(18) 0.1154(2) 0.0309(9) Uani 1 1 d . . . . .
H36 H 1.0740 0.0955 0.0693 0.037 Uiso 1 1 calc R U . . .
C37 C 1.04562(16) 0.13418(17) 0.14863(18) 0.0265(8) Uani 1 1 d . . . . .
H37 H 1.0228 0.1602 0.1256 0.032 Uiso 1 1 calc R U . . .
C38 C 1.1418(2) 0.0137(2) 0.1097(3) 0.0478(13) Uani 1 1 d . . . . .
H38A H 1.1172 -0.0107 0.0841 0.072 Uiso 1 1 calc R U . . .
H38B H 1.1628 -0.0099 0.1404 0.072 Uiso 1 1 calc R U . . .
H38C H 1.1661 0.0335 0.0807 0.072 Uiso 1 1 calc R U . . .
C39 C 1.00756(15) 0.39064(16) 0.28549(17) 0.0204(8) Uani 1 1 d . . . . .
C40 C 1.06316(16) 0.38523(17) 0.28244(18) 0.0242(8) Uani 1 1 d . . . . .
H40 H 1.0785 0.3495 0.2712 0.029 Uiso 1 1 calc R U . . .
C41 C 1.09666(17) 0.43178(18) 0.29566(19) 0.0286(9) Uani 1 1 d . . . . .
H41 H 1.1346 0.4281 0.2924 0.034 Uiso 1 1 calc R U . . .
C42 C 1.07429(19) 0.48326(18) 0.3135(2) 0.0334(10) Uani 1 1 d . . . . .
H42 H 1.0968 0.5153 0.3219 0.040 Uiso 1 1 calc R U . . .
C43 C 1.01936(18) 0.48820(17) 0.31919(19) 0.0294(9) Uani 1 1 d . . . . .
H43 H 1.0042 0.5234 0.3328 0.035 Uiso 1 1 calc R U . . .
C44 C 0.98609(17) 0.44210(16) 0.30515(17) 0.0234(8) Uani 1 1 d . . . . .
H44 H 0.9482 0.4459 0.3091 0.028 Uiso 1 1 calc R U . . .
C45 C 0.97932(16) 0.30543(15) 0.18672(17) 0.0226(8) Uani 1 1 d . . . . .
C46 C 1.02703(18) 0.31713(19) 0.15588(19) 0.0305(9) Uani 1 1 d . . . . .
H46 H 1.0535 0.3408 0.1763 0.037 Uiso 1 1 calc R U . . .
C47 C 1.0360(2) 0.2938(2) 0.0944(2) 0.0392(11) Uani 1 1 d . . . . .
H47 H 1.0691 0.3011 0.0738 0.047 Uiso 1 1 calc R U . . .
C48 C 0.9980(2) 0.26082(19) 0.0638(2) 0.0409(12) Uani 1 1 d . . . . .
H48 H 1.0047 0.2450 0.0224 0.049 Uiso 1 1 calc R U . . .
C49 C 0.9497(2) 0.25041(19) 0.0931(2) 0.0393(11) Uani 1 1 d . . . . .
H49 H 0.9229 0.2281 0.0713 0.047 Uiso 1 1 calc R U . . .
C50 C 0.94002(19) 0.27231(16) 0.15444(19) 0.0285(9) Uani 1 1 d . . . . .
H50 H 0.9067 0.2648 0.1744 0.034 Uiso 1 1 calc R U . . .
C51 C 0.88347(15) 0.40092(15) 0.21220(17) 0.0196(7) Uani 1 1 d . . . . .
C52 C 0.91798(15) 0.42892(15) 0.17099(17) 0.0206(8) Uani 1 1 d . . . . .
H52 H 0.9548 0.4181 0.1697 0.025 Uiso 1 1 calc R U . . .
C53 C 0.89838(16) 0.47315(15) 0.13137(17) 0.0203(8) Uani 1 1 d . . . . .
H53 H 0.9224 0.4922 0.1036 0.024 Uiso 1 1 calc R U . . .
C54 C 0.84498(16) 0.48988(16) 0.13156(18) 0.0242(8) Uani 1 1 d . . . . .
C55 C 0.81057(16) 0.46036(17) 0.17181(19) 0.0253(8) Uani 1 1 d . . . . .
H55 H 0.7735 0.4704 0.1720 0.030 Uiso 1 1 calc R U . . .
C56 C 0.82933(16) 0.41633(16) 0.21181(18) 0.0231(8) Uani 1 1 d . . . . .
H56 H 0.8051 0.3968 0.2389 0.028 Uiso 1 1 calc R U . . .
C57 C 0.82542(18) 0.53986(18) 0.0902(2) 0.0314(9) Uani 1 1 d . . . . .
H57A H 0.8188 0.5729 0.1181 0.047 Uiso 1 1 calc R U . . .
H57B H 0.7919 0.5293 0.0670 0.047 Uiso 1 1 calc R U . . .
H57C H 0.8529 0.5497 0.0588 0.047 Uiso 1 1 calc R U . . .
C59 C 1.07087(17) 0.32633(17) 0.41496(18) 0.0261(9) Uani 1 1 d . . . . .
C60 C 1.11970(18) 0.3550(2) 0.4390(2) 0.0383(11) Uani 1 1 d . . . . .
H60A H 1.1490 0.3479 0.4093 0.057 Uiso 1 1 calc R U . . .
H60B H 1.1297 0.3402 0.4821 0.057 Uiso 1 1 calc R U . . .
H60C H 1.1131 0.3962 0.4419 0.057 Uiso 1 1 calc R U . . .
C61 C 0.61832(16) 0.50632(16) 0.08568(18) 0.0225(8) Uani 1 1 d . . . . .
C62 C 0.57812(16) 0.48061(16) 0.04617(19) 0.0253(8) Uani 1 1 d . . . . .
H62 H 0.5418 0.4808 0.0593 0.030 Uiso 1 1 calc R U . . .
C63 C 0.59121(18) 0.45504(18) -0.0117(2) 0.0312(9) Uani 1 1 d . . . . .
H63 H 0.5640 0.4372 -0.0378 0.037 Uiso 1 1 calc R U . . .
C64 C 0.64410(17) 0.45545(18) -0.0316(2) 0.0308(9) Uani 1 1 d . . . . .
H64 H 0.6530 0.4389 -0.0719 0.037 Uiso 1 1 calc R U . . .
C65 C 0.68362(17) 0.47989(18) 0.0072(2) 0.0315(9) Uani 1 1 d . . . . .
H65 H 0.7199 0.4795 -0.0061 0.038 Uiso 1 1 calc R U . . .
C66 C 0.67079(16) 0.50524(17) 0.06572(19) 0.0262(8) Uani 1 1 d . . . . .
H66 H 0.6984 0.5220 0.0922 0.031 Uiso 1 1 calc R U . . .
C67 C 0.65982(15) 0.55392(16) 0.20632(18) 0.0220(8) Uani 1 1 d . . . . .
C68 C 0.69210(16) 0.59736(16) 0.18243(19) 0.0250(8) Uani 1 1 d . . . . .
H68 H 0.6823 0.6154 0.1426 0.030 Uiso 1 1 calc R U . . .
C69 C 0.73824(17) 0.61458(18) 0.2159(2) 0.0328(10) Uani 1 1 d . . . . .
H69 H 0.7597 0.6446 0.1995 0.039 Uiso 1 1 calc R U . . .
C70 C 0.75294(17) 0.58799(19) 0.2733(2) 0.0345(10) Uani 1 1 d . . . . .
H70 H 0.7845 0.5998 0.2966 0.041 Uiso 1 1 calc R U . . .
C71 C 0.72177(18) 0.5442(2) 0.2970(2) 0.0366(10) Uani 1 1 d . . . . .
H71 H 0.7324 0.5258 0.3363 0.044 Uiso 1 1 calc R U . . .
C72 C 0.67522(17) 0.52689(18) 0.2641(2) 0.0289(9) Uani 1 1 d . . . . .
H72 H 0.6540 0.4968 0.2807 0.035 Uiso 1 1 calc R U . . .
C73 C 0.51847(16) 0.47343(16) 0.20933(18) 0.0236(8) Uani 1 1 d . . . . .
C74 C 0.48666(16) 0.52138(16) 0.19368(17) 0.0229(8) Uani 1 1 d . . . . .
C75 C 0.43166(16) 0.51609(18) 0.20370(18) 0.0263(8) Uani 1 1 d . . . . .
H75 H 0.4089 0.5476 0.1937 0.032 Uiso 1 1 calc R U . . .
C76 C 0.40839(17) 0.46573(19) 0.22817(19) 0.0304(9) Uani 1 1 d . . . . .
C77 C 0.44162(19) 0.41973(18) 0.24226(19) 0.0319(10) Uani 1 1 d . . . . .
H77 H 0.4265 0.3855 0.2585 0.038 Uiso 1 1 calc R U . . .
C78 C 0.49645(18) 0.42271(17) 0.23312(19) 0.0283(9) Uani 1 1 d . . . . .
H78 H 0.5189 0.3908 0.2428 0.034 Uiso 1 1 calc R U . . .
C79 C 0.34881(19) 0.4634(2) 0.2403(2) 0.0426(11) Uani 1 1 d . . . . .
H79A H 0.3379 0.4237 0.2472 0.064 Uiso 1 1 calc R U . . .
H79B H 0.3288 0.4791 0.2027 0.064 Uiso 1 1 calc R U . . .
H79C H 0.3410 0.4860 0.2789 0.064 Uiso 1 1 calc R U . . .
C80 C 0.52344(16) 0.72994(16) 0.08156(19) 0.0246(8) Uani 1 1 d . . . . .
C81 C 0.50178(18) 0.73523(17) 0.0191(2) 0.0317(9) Uani 1 1 d . . . . .
H81 H 0.5126 0.7097 -0.0138 0.038 Uiso 1 1 calc R U . . .
C82 C 0.4644(2) 0.77779(19) 0.0046(2) 0.0395(11) Uani 1 1 d . . . . .
H82 H 0.4492 0.7808 -0.0380 0.047 Uiso 1 1 calc R U . . .
C83 C 0.44934(18) 0.81556(19) 0.0518(3) 0.0387(11) Uani 1 1 d . . . . .
H83 H 0.4233 0.8442 0.0418 0.046 Uiso 1 1 calc R U . . .
C84 C 0.47170(18) 0.81222(18) 0.1135(2) 0.0372(11) Uani 1 1 d . . . . .
H84 H 0.4621 0.8393 0.1454 0.045 Uiso 1 1 calc R U . . .
C85 C 0.50825(18) 0.76930(17) 0.1287(2) 0.0303(9) Uani 1 1 d . . . . .
H85 H 0.5231 0.7666 0.1715 0.036 Uiso 1 1 calc R U . . .
C86 C 0.60185(16) 0.64858(16) 0.03455(18) 0.0237(8) Uani 1 1 d . . . . .
C87 C 0.57281(18) 0.61739(16) -0.01224(19) 0.0275(9) Uani 1 1 d . . . . .
H87 H 0.5353 0.6112 -0.0075 0.033 Uiso 1 1 calc R U . . .
C88 C 0.5984(2) 0.59531(17) -0.0656(2) 0.0328(10) Uani 1 1 d . . . . .
H88 H 0.5783 0.5746 -0.0976 0.039 Uiso 1 1 calc R U . . .
C89 C 0.6529(2) 0.60344(18) -0.0723(2) 0.0374(11) Uani 1 1 d . . . . .
H89 H 0.6703 0.5879 -0.1088 0.045 Uiso 1 1 calc R U . . .
C90 C 0.68248(19) 0.63386(19) -0.0265(2) 0.0342(10) Uani 1 1 d . . . . .
H90 H 0.7201 0.6389 -0.0311 0.041 Uiso 1 1 calc R U . . .
C91 C 0.65677(17) 0.65705(17) 0.0264(2) 0.0280(9) Uani 1 1 d . . . . .
H91 H 0.6769 0.6789 0.0573 0.034 Uiso 1 1 calc R U . . .
C92 C 0.64466(16) 0.75706(17) 0.1410(2) 0.0280(9) Uani 1 1 d . . . . .
C93 C 0.67730(17) 0.77906(18) 0.1909(2) 0.0327(10) Uani 1 1 d . . . . .
H93 H 0.6789 0.7605 0.2319 0.039 Uiso 1 1 calc R U . . .
C94 C 0.70775(17) 0.82823(19) 0.1810(2) 0.0358(10) Uani 1 1 d . . . . .
H94 H 0.7293 0.8430 0.2158 0.043 Uiso 1 1 calc R U . . .
C95 C 0.70749(18) 0.85597(18) 0.1223(2) 0.0357(10) Uani 1 1 d . . . . .
C96 C 0.67491(18) 0.83368(19) 0.0724(2) 0.0377(11) Uani 1 1 d . . . . .
H96 H 0.6742 0.8520 0.0313 0.045 Uiso 1 1 calc R U . . .
C97 C 0.64343(17) 0.78540(18) 0.0812(2) 0.0317(9) Uani 1 1 d . . . . .
H97 H 0.6210 0.7716 0.0466 0.038 Uiso 1 1 calc R U . . .
C98 C 0.7398(2) 0.9096(2) 0.1118(3) 0.0484(13) Uani 1 1 d . . . . .
H98A H 0.7161 0.9430 0.1141 0.073 Uiso 1 1 calc R U . . .
H98B H 0.7561 0.9082 0.0691 0.073 Uiso 1 1 calc R U . . .
H98C H 0.7682 0.9126 0.1455 0.073 Uiso 1 1 calc R U . . .
C99 C 0.57341(16) 0.67922(17) 0.30372(18) 0.0253(8) Uani 1 1 d . . . . .
C100 C 0.62576(17) 0.66310(19) 0.3203(2) 0.0314(9) Uani 1 1 d . . . . .
H100 H 0.6373 0.6251 0.3121 0.038 Uiso 1 1 calc R U . . .
C101 C 0.6612(2) 0.7015(2) 0.3486(2) 0.0416(11) Uani 1 1 d . . . . .
H101 H 0.6966 0.6896 0.3607 0.050 Uiso 1 1 calc R U . . .
C102 C 0.6454(2) 0.7577(2) 0.3597(2) 0.0445(12) Uani 1 1 d . . . . .
H102 H 0.6700 0.7840 0.3792 0.053 Uiso 1 1 calc R U . . .
C103 C 0.5939(2) 0.7748(2) 0.3421(2) 0.0413(11) Uani 1 1 d . . . . .
H103 H 0.5830 0.8132 0.3489 0.050 Uiso 1 1 calc R U . . .
C104 C 0.55781(19) 0.73571(17) 0.3146(2) 0.0317(9) Uani 1 1 d . . . . .
H104 H 0.5222 0.7475 0.3030 0.038 Uiso 1 1 calc R U . . .
C105 C 0.46116(16) 0.64396(16) 0.29859(18) 0.0243(8) Uani 1 1 d . . . . .
C106 C 0.43471(18) 0.69277(18) 0.2751(2) 0.0309(9) Uani 1 1 d . . . . .
H106 H 0.4521 0.7176 0.2459 0.037 Uiso 1 1 calc R U . . .
C107 C 0.3826(2) 0.7050(2) 0.2948(2) 0.0421(12) Uani 1 1 d . . . . .
H107 H 0.3647 0.7382 0.2789 0.050 Uiso 1 1 calc R U . . .
C108 C 0.3573(2) 0.6692(3) 0.3368(3) 0.0541(15) Uani 1 1 d . . . . .
H108 H 0.3222 0.6783 0.3508 0.065 Uiso 1 1 calc R U . . .
C109 C 0.3825(2) 0.6200(2) 0.3589(3) 0.0481(13) Uani 1 1 d . . . . .
H109 H 0.3644 0.5947 0.3870 0.058 Uiso 1 1 calc R U . . .
C110 C 0.43414(17) 0.6080(2) 0.3400(2) 0.0340(10) Uani 1 1 d . . . . .
H110 H 0.4515 0.5743 0.3556 0.041 Uiso 1 1 calc R U . . .
C111 C 0.55370(16) 0.56238(16) 0.38612(18) 0.0235(8) Uani 1 1 d . . . . .
C112 C 0.54821(17) 0.60807(18) 0.42887(19) 0.0285(9) Uani 1 1 d . . . . .
H112 H 0.5381 0.6447 0.4129 0.034 Uiso 1 1 calc R U . . .
C128 C 1.1985(2) 0.1703(3) 0.0919(3) 0.0590(16) Uani 1 1 d . . . . .
C129 C 1.1791(3) 0.2112(3) 0.1410(4) 0.0715(19) Uani 1 1 d . . . . .
H12A H 1.1481 0.1948 0.1627 0.107 Uiso 1 1 calc R U . . .
H12B H 1.1684 0.2470 0.1196 0.107 Uiso 1 1 calc R U . . .
H12C H 1.2080 0.2189 0.1731 0.107 Uiso 1 1 calc R U . . .
C113 C 0.55766(17) 0.59988(18) 0.4951(2) 0.0297(9) Uani 1 1 d . . . . .
H113 H 0.5548 0.6315 0.5236 0.036 Uiso 1 1 calc R U . . .
C114 C 0.57116(17) 0.54678(19) 0.52047(19) 0.0308(9) Uani 1 1 d . . . . .
C115 C 0.57515(18) 0.50213(18) 0.4779(2) 0.0328(10) Uani 1 1 d . . . . .
H115 H 0.5838 0.4653 0.4944 0.039 Uiso 1 1 calc R U . . .
C116 C 0.56706(17) 0.50892(18) 0.4115(2) 0.0298(9) Uani 1 1 d . . . . .
H116 H 0.5706 0.4771 0.3833 0.036 Uiso 1 1 calc R U . . .
C117 C 0.5808(2) 0.5402(2) 0.5928(2) 0.0407(11) Uani 1 1 d . . . . .
H11A H 0.5464 0.5329 0.6136 0.061 Uiso 1 1 calc R U . . .
H11B H 0.5968 0.5753 0.6105 0.061 Uiso 1 1 calc R U . . .
H11C H 0.6053 0.5080 0.6012 0.061 Uiso 1 1 calc R U . . .
C119 C 0.41631(17) 0.65961(17) 0.12697(19) 0.0271(9) Uani 1 1 d . . . . .
C120 C 0.36888(17) 0.69199(19) 0.1051(2) 0.0363(10) Uani 1 1 d . . . . .
H12D H 0.3721 0.7316 0.1201 0.054 Uiso 1 1 calc R U . . .
H12E H 0.3365 0.6747 0.1228 0.054 Uiso 1 1 calc R U . . .
H12F H 0.3662 0.6914 0.0576 0.054 Uiso 1 1 calc R U . . .
C122 C 0.2676(3) 0.5780(3) 0.2215(3) 0.0732(19) Uani 1 1 d . . . . .
C123 C 0.2348(3) 0.5483(4) 0.2672(4) 0.100(3) Uani 1 1 d . . . . .
H12G H 0.1972 0.5604 0.2613 0.150 Uiso 1 1 calc R U . . .
H12H H 0.2474 0.5573 0.3115 0.150 Uiso 1 1 calc R U . . .
H12I H 0.2374 0.5070 0.2600 0.150 Uiso 1 1 calc R U . . .
C125 C 0.2774(2) 0.5468(3) 0.4782(3) 0.0555(14) Uani 1 1 d . . . . .
C126 C 0.2831(3) 0.5142(3) 0.5377(3) 0.0708(19) Uani 1 1 d . . . . .
H12J H 0.2550 0.4849 0.5387 0.106 Uiso 1 1 calc R U . . .
H12K H 0.2797 0.5398 0.5749 0.106 Uiso 1 1 calc R U . . .
H12L H 0.3186 0.4959 0.5397 0.106 Uiso 1 1 calc R U . . .
C130 C 0.5814(2) 0.3363(2) 0.1077(3) 0.0539(14) Uani 1 1 d . . . . .
H13A H 0.5635 0.3404 0.0650 0.081 Uiso 1 1 calc R U . . .
H13B H 0.5688 0.3662 0.1368 0.081 Uiso 1 1 calc R U . . .
H13C H 0.5728 0.2987 0.1258 0.081 Uiso 1 1 calc R U . . .
C131 C 0.6410(2) 0.3414(2) 0.1010(2) 0.0437(12) Uani 1 1 d . . . . .
H13D H 0.6501 0.3799 0.0845 0.052 Uiso 1 1 calc R U . . .
H13E H 0.6594 0.3361 0.1437 0.052 Uiso 1 1 calc R U . . .
O132 O 0.65831(15) 0.29898(14) 0.05695(16) 0.0466(8) Uani 1 1 d . . . . .
C133 C 0.7129(2) 0.3039(2) 0.0433(3) 0.0511(13) Uani 1 1 d . . . . .
H13F H 0.7343 0.3100 0.0839 0.061 Uiso 1 1 calc R U . . .
H13G H 0.7186 0.3369 0.0143 0.061 Uiso 1 1 calc R U . . .
C134 C 0.7309(2) 0.2492(3) 0.0105(3) 0.0590(15) Uani 1 1 d . . . . .
H13H H 0.7210 0.2163 0.0370 0.089 Uiso 1 1 calc R U . . .
H13I H 0.7700 0.2499 0.0057 0.089 Uiso 1 1 calc R U . . .
H13J H 0.7131 0.2461 -0.0324 0.089 Uiso 1 1 calc R U . . .
N1 N 0.84005(14) 0.28578(15) 0.36361(17) 0.0276(7) Uani 1 1 d D . . . .
N2 N 1.01560(13) 0.17449(14) 0.24983(15) 0.0221(7) Uani 1 1 d D . . . .
N3 N 0.90124(13) 0.35846(13) 0.25687(15) 0.0198(6) Uani 1 1 d D . . . .
N4 N 0.57476(13) 0.47864(13) 0.20402(16) 0.0235(7) Uani 1 1 d D . . . .
N5 N 0.61560(14) 0.70611(14) 0.15313(16) 0.0252(7) Uani 1 1 d D . . . .
N6 N 0.54594(14) 0.56749(14) 0.31845(15) 0.0236(7) Uani 1 1 d D . . . .
N127 N 1.2134(2) 0.1383(3) 0.0560(3) 0.0814(19) Uani 1 1 d . . . . .
N58 N 1.03286(12) 0.30530(13) 0.39553(15) 0.0202(6) Uani 1 1 d . . . . .
N118 N 0.45358(12) 0.63534(14) 0.14295(15) 0.0221(7) Uani 1 1 d . . . . .
N121 N 0.2942(3) 0.5999(3) 0.1837(4) 0.096(2) Uani 1 1 d . . . . .
N124 N 0.2698(3) 0.5685(3) 0.4305(3) 0.094(2) Uani 1 1 d . . . . .
F1 F 1.15906(12) 0.33840(15) 0.19327(15) 0.0570(8) Uani 1 1 d . . . . .
F2 F 1.16976(16) 0.34560(16) 0.08612(15) 0.0719(10) Uani 1 1 d . . . . .
F3 F 1.13251(14) 0.41760(15) 0.14272(18) 0.0687(10) Uani 1 1 d . . . . .
F4 F 1.21437(16) 0.42824(15) 0.0995(2) 0.0854(13) Uani 1 1 d . . . . .
F5 F 1.20599(16) 0.4190(2) 0.2095(2) 0.0978(15) Uani 1 1 d . . . . .
F6 F 1.24132(13) 0.34702(17) 0.15233(17) 0.0720(10) Uani 1 1 d . . . . .
F7 F 0.72850(12) 0.40109(14) 0.32224(16) 0.0573(8) Uani 1 1 d . . . . .
F8 F 0.71294(14) 0.32223(15) 0.25972(19) 0.0717(10) Uani 1 1 d . . . . .
F9 F 0.64744(18) 0.3929(2) 0.3600(3) 0.132(2) Uani 1 1 d . . . . .
F10 F 0.7071(2) 0.3185(2) 0.3666(2) 0.132(2) Uani 1 1 d . . . . .
F11 F 0.6566(2) 0.39328(15) 0.2541(2) 0.1029(17) Uani 1 1 d . . . . .
F12 F 0.63362(13) 0.31188(15) 0.30381(19) 0.0712(10) Uani 1 1 d . . . . .
P1 P 0.88002(4) 0.23049(4) 0.34535(5) 0.0241(2) Uani 1 1 d D . . . .
P2 P 1.01354(4) 0.18807(4) 0.32935(5) 0.01998(19) Uani 1 1 d D . . . .
P3 P 0.96252(4) 0.33019(4) 0.26867(4) 0.01756(19) Uani 1 1 d . . . . .
P4 P 0.59722(4) 0.53541(4) 0.16359(5) 0.01936(19) Uani 1 1 d D . . . .
P5 P 0.56856(4) 0.67203(4) 0.10787(5) 0.0207(2) Uani 1 1 d D . . . .
P6 P 0.52796(4) 0.62346(4) 0.27203(4) 0.01980(19) Uani 1 1 d . . . . .
P7 P 1.18691(5) 0.38378(6) 0.14626(7) 0.0459(3) Uani 1 1 d . . . . .
P8 P 0.68091(5) 0.35706(5) 0.31205(6) 0.0354(3) Uani 1 1 d . . . . .
Ir1 Ir 0.96303(2) 0.26724(2) 0.36067(2) 0.01805(4) Uani 1 1 d D . . . .
Ir2 Ir 0.52641(2) 0.59516(2) 0.16043(2) 0.01763(4) Uani 1 1 d D . . . .
H1M H 0.9614(19) 0.234(2) 0.4246(18) 0.11(3) Uiso 1 1 d D . . . .
H2M H 0.5195(18) 0.5738(18) 0.0906(18) 0.056(16) Uiso 1 1 d D . . . .
H1N H 0.8085(13) 0.2795(16) 0.3654(19) 0.011(10) Uiso 1 1 d D . . . .
H5N H 0.6158(16) 0.6944(17) 0.1935(17) 0.018(10) Uiso 1 1 d D . . . .
H6N H 0.5465(15) 0.5364(14) 0.2980(18) 0.012(9) Uiso 1 1 d D . . . .
H4N H 0.5951(17) 0.4471(17) 0.210(2) 0.034(12) Uiso 1 1 d D . . . .
H2N H 0.9971(16) 0.1952(17) 0.2258(19) 0.022(11) Uiso 1 1 d D . . . .
H3N H 0.8784(16) 0.3473(18) 0.2826(19) 0.024(11) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 119.0(4) . . ?
C6 C1 P1 121.0(3) . . ?
C2 C1 P1 119.9(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 P1 117.0(3) . . ?
C8 C7 P1 123.4(4) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 122.4(4) . . ?
C18 C13 N1 121.3(4) . . ?
C14 C13 N1 116.3(3) . . ?
C15 C14 C13 115.6(4) . . ?
C15 C14 Ir1 126.0(3) . . ?
C13 C14 Ir1 118.1(3) . . ?
C16 C15 C14 123.2(4) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 C19 121.2(4) . . ?
C15 C16 C19 120.3(4) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.6(4) . . ?
C21 C20 P2 121.2(3) . . ?
C25 C20 P2 120.0(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 118.8(4) . . ?
C27 C26 P2 123.8(3) . . ?
C31 C26 P2 117.0(3) . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 120.9(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 C37 118.3(4) . . ?
C33 C32 N2 122.9(3) . . ?
C37 C32 N2 118.8(3) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 117.7(4) . . ?
C36 C35 C38 121.7(4) . . ?
C34 C35 C38 120.5(4) . . ?
C37 C36 C35 122.1(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C32 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 119.0(4) . . ?
C44 C39 P3 119.4(3) . . ?
C40 C39 P3 121.6(3) . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.5(4) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C50 119.0(4) . . ?
C46 C45 P3 125.1(3) . . ?
C50 C45 P3 115.9(3) . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 119.1(3) . . ?
C52 C51 N3 122.9(3) . . ?
C56 C51 N3 118.0(3) . . ?
C51 C52 C53 119.8(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 117.8(3) . . ?
C53 C54 C57 120.5(4) . . ?
C55 C54 C57 121.7(4) . . ?
C54 C55 C56 121.3(4) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 120.2(4) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N58 C59 C60 178.4(5) . . ?
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 . . ?
C66 C61 C62 118.8(4) . . ?
C66 C61 P4 124.3(3) . . ?
C62 C61 P4 116.8(3) . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.6(4) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C72 119.1(4) . . ?
C68 C67 P4 119.7(3) . . ?
C72 C67 P4 121.2(3) . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 120.0(4) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.8(4) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C67 C72 H72 120.3 . . ?
C78 C73 C74 122.3(4) . . ?
C78 C73 N4 119.8(4) . . ?
C74 C73 N4 117.7(3) . . ?
C75 C74 C73 116.3(4) . . ?
C75 C74 Ir2 126.1(3) . . ?
C73 C74 Ir2 117.6(3) . . ?
C74 C75 C76 122.7(4) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C77 C76 C75 118.5(4) . . ?
C77 C76 C79 121.3(4) . . ?
C75 C76 C79 120.1(4) . . ?
C78 C77 C76 121.1(4) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C73 119.1(4) . . ?
C77 C78 H78 120.5 . . ?
C73 C78 H78 120.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 118.8(4) . . ?
C81 C80 P5 124.0(3) . . ?
C85 C80 P5 117.1(3) . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 120.1(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.5(4) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C83 C84 C85 119.8(4) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C80 120.5(4) . . ?
C84 C85 H85 119.8 . . ?
C80 C85 H85 119.8 . . ?
C91 C86 C87 118.7(4) . . ?
C91 C86 P5 121.6(3) . . ?
C87 C86 P5 119.5(3) . . ?
C88 C87 C86 120.4(4) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 120.0(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C90 C89 C88 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C91 119.5(4) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
C90 C91 C86 120.8(4) . . ?
C90 C91 H91 119.6 . . ?
C86 C91 H91 119.6 . . ?
C93 C92 C97 118.3(4) . . ?
C93 C92 N5 118.0(4) . . ?
C97 C92 N5 123.7(4) . . ?
C92 C93 C94 120.2(4) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 122.0(4) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 C96 117.5(4) . . ?
C94 C95 C98 122.0(4) . . ?
C96 C95 C98 120.4(5) . . ?
C97 C96 C95 121.7(4) . . ?
C97 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C96 C97 C92 120.1(4) . . ?
C96 C97 H97 119.9 . . ?
C92 C97 H97 119.9 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C104 118.7(4) . . ?
C100 C99 P6 117.3(3) . . ?
C104 C99 P6 124.0(3) . . ?
C101 C100 C99 120.7(4) . . ?
C101 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
C100 C101 C102 120.5(5) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C103 C102 C101 119.6(4) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.9(4) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C99 120.7(4) . . ?
C103 C104 H104 119.7 . . ?
C99 C104 H104 119.7 . . ?
C110 C105 C106 118.6(4) . . ?
C110 C105 P6 119.0(3) . . ?
C106 C105 P6 122.2(3) . . ?
C107 C106 C105 119.8(4) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C108 C107 C106 120.3(5) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C107 C108 C109 120.3(5) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 H108 119.8 . . ?
C110 C109 C108 119.6(5) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C109 C110 C105 121.3(4) . . ?
C109 C110 H110 119.3 . . ?
C105 C110 H110 119.3 . . ?
C116 C111 C112 118.5(4) . . ?
C116 C111 N6 118.2(3) . . ?
C112 C111 N6 123.2(4) . . ?
C113 C112 C111 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
N127 C128 C129 178.1(7) . . ?
C128 C129 H12A 109.5 . . ?
C128 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
C128 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C114 C113 C112 121.7(4) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C115 C114 C113 117.6(4) . . ?
C115 C114 C117 122.8(4) . . ?
C113 C114 C117 119.6(4) . . ?
C114 C115 C116 122.3(4) . . ?
C114 C115 H115 118.9 . . ?
C116 C115 H115 118.9 . . ?
C115 C116 C111 120.0(4) . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N118 C119 C120 178.5(5) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
N121 C122 C123 177.6(9) . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N124 C125 C126 173.9(8) . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C131 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O132 C131 C130 108.7(4) . . ?
O132 C131 H13D 110.0 . . ?
C130 C131 H13D 110.0 . . ?
O132 C131 H13E 110.0 . . ?
C130 C131 H13E 110.0 . . ?
H13D C131 H13E 108.3 . . ?
C133 O132 C131 112.5(4) . . ?
O132 C133 C134 108.6(5) . . ?
O132 C133 H13F 110.0 . . ?
C134 C133 H13F 110.0 . . ?
O132 C133 H13G 110.0 . . ?
C134 C133 H13G 110.0 . . ?
H13F C133 H13G 108.4 . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?
C13 N1 P1 115.4(3) . . ?
C13 N1 H1N 118(3) . . ?
P1 N1 H1N 117(3) . . ?
C32 N2 P2 129.0(3) . . ?
C32 N2 H2N 114(3) . . ?
P2 N2 H2N 116(3) . . ?
C51 N3 P3 129.7(3) . . ?
C51 N3 H3N 116(3) . . ?
P3 N3 H3N 115(3) . . ?
C73 N4 P4 116.9(3) . . ?
C73 N4 H4N 118(3) . . ?
P4 N4 H4N 122(3) . . ?
C92 N5 P5 130.6(3) . . ?
C92 N5 H5N 116(3) . . ?
P5 N5 H5N 111(3) . . ?
C111 N6 P6 131.3(3) . . ?
C111 N6 H6N 115(3) . . ?
P6 N6 H6N 113(3) . . ?
C59 N58 Ir1 179.5(4) . . ?
C119 N118 Ir2 172.0(3) . . ?
N1 P1 C1 103.48(19) . . ?
N1 P1 C7 105.1(2) . . ?
C1 P1 C7 105.0(2) . . ?
N1 P1 Ir1 102.64(13) . . ?
C1 P1 Ir1 121.85(14) . . ?
C7 P1 Ir1 116.67(14) . . ?
N2 P2 C20 105.43(17) . . ?
N2 P2 C26 102.92(17) . . ?
C20 P2 C26 106.65(18) . . ?
N2 P2 Ir1 116.89(12) . . ?
C20 P2 Ir1 113.54(13) . . ?
C26 P2 Ir1 110.44(12) . . ?
N3 P3 C39 105.71(17) . . ?
N3 P3 C45 102.63(17) . . ?
C39 P3 C45 105.32(17) . . ?
N3 P3 Ir1 110.07(11) . . ?
C39 P3 Ir1 109.53(12) . . ?
C45 P3 Ir1 122.30(12) . . ?
N4 P4 C67 103.89(17) . . ?
N4 P4 C61 104.42(17) . . ?
C67 P4 C61 104.61(18) . . ?
N4 P4 Ir2 103.75(12) . . ?
C67 P4 Ir2 121.59(12) . . ?
C61 P4 Ir2 116.59(13) . . ?
N5 P5 C86 106.23(18) . . ?
N5 P5 C80 102.95(18) . . ?
C86 P5 C80 105.30(18) . . ?
N5 P5 Ir2 114.70(13) . . ?
C86 P5 Ir2 111.56(12) . . ?
C80 P5 Ir2 115.15(13) . . ?
N6 P6 C105 105.32(18) . . ?
N6 P6 C99 101.58(18) . . ?
C105 P6 C99 105.16(18) . . ?
N6 P6 Ir2 109.27(12) . . ?
C105 P6 Ir2 111.73(13) . . ?
C99 P6 Ir2 122.21(13) . . ?
F3 P7 F2 92.0(2) . . ?
F3 P7 F4 91.4(2) . . ?
F2 P7 F4 90.3(2) . . ?
F3 P7 F5 90.8(2) . . ?
F2 P7 F5 176.3(3) . . ?
F4 P7 F5 92.0(3) . . ?
F3 P7 F6 177.2(2) . . ?
F2 P7 F6 88.1(2) . . ?
F4 P7 F6 91.39(19) . . ?
F5 P7 F6 89.0(2) . . ?
F3 P7 F1 88.69(17) . . ?
F2 P7 F1 89.3(2) . . ?
F4 P7 F1 179.6(2) . . ?
F5 P7 F1 88.4(2) . . ?
F6 P7 F1 88.50(18) . . ?
F9 P8 F10 94.2(4) . . ?
F9 P8 F11 89.5(3) . . ?
F10 P8 F11 176.2(3) . . ?
F9 P8 F7 88.5(2) . . ?
F10 P8 F7 89.2(2) . . ?
F11 P8 F7 91.1(2) . . ?
F9 P8 F8 176.5(3) . . ?
F10 P8 F8 89.2(3) . . ?
F11 P8 F8 87.1(2) . . ?
F7 P8 F8 92.23(19) . . ?
F9 P8 F12 91.2(2) . . ?
F10 P8 F12 89.1(2) . . ?
F11 P8 F12 90.6(2) . . ?
F7 P8 F12 178.3(2) . . ?
F8 P8 F12 88.15(19) . . ?
N58 Ir1 C14 88.47(14) . . ?
N58 Ir1 P1 166.85(9) . . ?
C14 Ir1 P1 81.14(11) . . ?
N58 Ir1 P2 89.22(9) . . ?
C14 Ir1 P2 165.90(10) . . ?
P1 Ir1 P2 98.90(4) . . ?
N58 Ir1 P3 89.81(9) . . ?
C14 Ir1 P3 88.88(10) . . ?
P1 Ir1 P3 97.96(3) . . ?
P2 Ir1 P3 105.03(3) . . ?
N58 Ir1 H1M 87.9(19) . . ?
C14 Ir1 H1M 84.1(18) . . ?
P1 Ir1 H1M 83.1(19) . . ?
P2 Ir1 H1M 81.9(18) . . ?
P3 Ir1 H1M 172.6(19) . . ?
N118 Ir2 C74 90.82(14) . . ?
N118 Ir2 P4 166.26(9) . . ?
C74 Ir2 P4 81.60(11) . . ?
N118 Ir2 P5 88.27(9) . . ?
C74 Ir2 P5 171.57(10) . . ?
P4 Ir2 P5 97.55(3) . . ?
N118 Ir2 P6 91.89(9) . . ?
C74 Ir2 P6 84.81(10) . . ?
P4 Ir2 P6 98.76(3) . . ?
P5 Ir2 P6 103.59(3) . . ?
N118 Ir2 H2M 84.8(17) . . ?
C74 Ir2 H2M 89.9(16) . . ?
P4 Ir2 H2M 83.8(17) . . ?
P5 Ir2 H2M 81.7(16) . . ?
P6 Ir2 H2M 173.7(17) . . ?
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
C1 C6 1.391(6) . ?
C1 C2 1.397(6) . ?
C1 P1 1.813(4) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(7) . ?
C7 C8 1.396(7) . ?
C7 P1 1.823(4) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(6) . ?
C13 C14 1.407(5) . ?
C13 N1 1.412(5) . ?
C14 C15 1.397(6) . ?
C14 Ir1 2.103(4) . ?
C15 C16 1.395(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 C19 1.501(6) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.393(5) . ?
C20 C25 1.401(5) . ?
C20 P2 1.834(4) . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 C31 1.396(6) . ?
C26 P2 1.836(4) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 C37 1.405(5) . ?
C32 N2 1.415(5) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(6) . ?
C35 C38 1.509(6) . ?
C36 C37 1.375(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.383(5) . ?
C39 C40 1.390(5) . ?
C39 P3 1.831(4) . ?
C40 C41 1.393(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.388(6) . ?
C45 C50 1.401(6) . ?
C45 P3 1.846(4) . ?
C46 C47 1.405(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.360(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.388(5) . ?
C51 C56 1.392(5) . ?
C51 N3 1.418(5) . ?
C52 C53 1.398(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 C57 1.520(5) . ?
C55 C56 1.393(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 N58 1.129(5) . ?
C59 C60 1.461(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.378(6) . ?
C61 C62 1.407(5) . ?
C61 P4 1.835(4) . ?
C62 C63 1.382(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.393(6) . ?
C67 C72 1.393(5) . ?
C67 P4 1.819(4) . ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.401(5) . ?
C73 C74 1.405(5) . ?
C73 N4 1.411(5) . ?
C74 C75 1.393(6) . ?
C74 Ir2 2.113(4) . ?
C75 C76 1.412(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(6) . ?
C76 C79 1.508(6) . ?
C77 C78 1.382(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.388(6) . ?
C80 C85 1.400(6) . ?
C80 P5 1.832(4) . ?
C81 C82 1.389(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.375(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C91 1.393(6) . ?
C86 C87 1.395(6) . ?
C86 P5 1.828(4) . ?
C87 C88 1.385(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.379(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.378(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.390(6) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 C93 1.392(6) . ?
C92 C97 1.400(6) . ?
C92 N5 1.420(5) . ?
C93 C94 1.395(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.373(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.393(7) . ?
C95 C98 1.509(6) . ?
C96 C97 1.389(6) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.388(6) . ?
C99 C104 1.398(6) . ?
C99 P6 1.835(4) . ?
C100 C101 1.376(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.392(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.381(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.391(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.386(6) . ?
C105 C106 1.398(6) . ?
C105 P6 1.826(4) . ?
C106 C107 1.395(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.371(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.383(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.380(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.393(6) . ?
C111 C112 1.395(5) . ?
C111 N6 1.409(5) . ?
C112 C113 1.393(6) . ?
C112 H112 0.9500 . ?
C128 N127 1.123(9) . ?
C128 C129 1.484(9) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C113 C114 1.386(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.371(6) . ?
C114 C117 1.513(6) . ?
C115 C116 1.388(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C119 N118 1.128(5) . ?
C119 C120 1.462(6) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C122 N121 1.154(9) . ?
C122 C123 1.443(11) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C125 N124 1.119(8) . ?
C125 C126 1.449(9) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C130 C131 1.496(8) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 O132 1.420(6) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
O132 C133 1.398(6) . ?
C133 C134 1.520(8) . ?
C133 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
N1 P1 1.680(4) . ?
N1 H1N 0.80(3) . ?
N2 P2 1.673(3) . ?
N2 H2N 0.82(3) . ?
N3 P3 1.671(3) . ?
N3 H3N 0.83(3) . ?
N4 P4 1.673(3) . ?
N4 H4N 0.90(4) . ?
N5 P5 1.678(3) . ?
N5 H5N 0.88(3) . ?
N6 P6 1.676(3) . ?
N6 H6N 0.84(3) . ?
N58 Ir1 2.062(3) . ?
N118 Ir2 2.062(3) . ?
F1 P7 1.608(3) . ?
F2 P7 1.578(4) . ?
F3 P7 1.566(3) . ?
F4 P7 1.585(4) . ?
F5 P7 1.603(4) . ?
F6 P7 1.604(3) . ?
F7 P8 1.578(3) . ?
F8 P8 1.584(3) . ?
F9 P8 1.555(4) . ?
F10 P8 1.570(4) . ?
F11 P8 1.572(4) . ?
F12 P8 1.586(3) . ?
P1 Ir1 2.2484(10) . ?
P2 Ir1 2.3387(10) . ?
P3 Ir1 2.4027(9) . ?
P4 Ir2 2.2468(9) . ?
P5 Ir2 2.3602(10) . ?
P6 Ir2 2.3949(9) . ?
Ir1 H1M 1.54(4) . ?
Ir2 H2M 1.53(4) . ?
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
C6 C1 C2 C3 2.3(6) . . . . ?
P1 C1 C2 C3 -175.9(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
P1 C1 C6 C5 176.9(4) . . . . ?
C12 C7 C8 C9 1.3(8) . . . . ?
P1 C7 C8 C9 -175.1(4) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C7 1.7(8) . . . . ?
C8 C7 C12 C11 -2.2(7) . . . . ?
P1 C7 C12 C11 174.5(4) . . . . ?
C18 C13 C14 C15 -2.4(5) . . . . ?
N1 C13 C14 C15 177.5(3) . . . . ?
C18 C13 C14 Ir1 171.6(3) . . . . ?
N1 C13 C14 Ir1 -8.4(4) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
Ir1 C14 C15 C16 -172.1(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C19 -177.9(4) . . . . ?
C15 C16 C17 C18 -2.6(6) . . . . ?
C19 C16 C17 C18 176.2(4) . . . . ?
C16 C17 C18 C13 1.7(6) . . . . ?
C14 C13 C18 C17 0.9(6) . . . . ?
N1 C13 C18 C17 -179.0(4) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
P2 C20 C21 C22 -174.9(3) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C20 -1.3(7) . . . . ?
C21 C20 C25 C24 1.2(6) . . . . ?
P2 C20 C25 C24 176.2(3) . . . . ?
C31 C26 C27 C28 0.3(6) . . . . ?
P2 C26 C27 C28 -171.9(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C30 C31 C26 0.0(6) . . . . ?
C27 C26 C31 C30 -0.5(6) . . . . ?
P2 C26 C31 C30 172.2(3) . . . . ?
C37 C32 C33 C34 -0.7(6) . . . . ?
N2 C32 C33 C34 178.1(4) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C33 C34 C35 C38 -178.9(4) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C38 C35 C36 C37 178.2(4) . . . . ?
C35 C36 C37 C32 0.1(6) . . . . ?
C33 C32 C37 C36 0.1(6) . . . . ?
N2 C32 C37 C36 -178.8(4) . . . . ?
C44 C39 C40 C41 -3.4(6) . . . . ?
P3 C39 C40 C41 -179.8(3) . . . . ?
C39 C40 C41 C42 1.6(6) . . . . ?
C40 C41 C42 C43 1.0(6) . . . . ?
C41 C42 C43 C44 -1.9(6) . . . . ?
C40 C39 C44 C43 2.5(5) . . . . ?
P3 C39 C44 C43 179.0(3) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C50 C45 C46 C47 -2.6(6) . . . . ?
P3 C45 C46 C47 177.3(3) . . . . ?
C45 C46 C47 C48 1.5(6) . . . . ?
C46 C47 C48 C49 0.5(7) . . . . ?
C47 C48 C49 C50 -1.4(7) . . . . ?
C48 C49 C50 C45 0.3(6) . . . . ?
C46 C45 C50 C49 1.7(6) . . . . ?
P3 C45 C50 C49 -178.2(3) . . . . ?
C56 C51 C52 C53 2.0(5) . . . . ?
N3 C51 C52 C53 -175.5(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 -1.3(5) . . . . ?
C52 C53 C54 C57 177.2(3) . . . . ?
C53 C54 C55 C56 1.5(6) . . . . ?
C57 C54 C55 C56 -177.0(4) . . . . ?
C52 C51 C56 C55 -1.8(5) . . . . ?
N3 C51 C56 C55 175.9(3) . . . . ?
C54 C55 C56 C51 0.0(6) . . . . ?
C66 C61 C62 C63 -0.3(6) . . . . ?
P4 C61 C62 C63 -176.6(3) . . . . ?
C61 C62 C63 C64 -1.0(6) . . . . ?
C62 C63 C64 C65 1.8(7) . . . . ?
C63 C64 C65 C66 -1.3(7) . . . . ?
C62 C61 C66 C65 0.9(6) . . . . ?
P4 C61 C66 C65 176.9(3) . . . . ?
C64 C65 C66 C61 -0.1(6) . . . . ?
C72 C67 C68 C69 -1.4(6) . . . . ?
P4 C67 C68 C69 176.2(3) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 C71 0.2(7) . . . . ?
C69 C70 C71 C72 -0.7(7) . . . . ?
C70 C71 C72 C67 0.1(7) . . . . ?
C68 C67 C72 C71 0.9(6) . . . . ?
P4 C67 C72 C71 -176.6(3) . . . . ?
C78 C73 C74 C75 0.6(5) . . . . ?
N4 C73 C74 C75 -175.7(3) . . . . ?
C78 C73 C74 Ir2 178.6(3) . . . . ?
N4 C73 C74 Ir2 2.3(4) . . . . ?
C73 C74 C75 C76 0.0(5) . . . . ?
Ir2 C74 C75 C76 -177.8(3) . . . . ?
C74 C75 C76 C77 -0.5(6) . . . . ?
C74 C75 C76 C79 177.7(4) . . . . ?
C75 C76 C77 C78 0.4(6) . . . . ?
C79 C76 C77 C78 -177.8(4) . . . . ?
C76 C77 C78 C73 0.2(6) . . . . ?
C74 C73 C78 C77 -0.7(6) . . . . ?
N4 C73 C78 C77 175.5(3) . . . . ?
C85 C80 C81 C82 -2.1(6) . . . . ?
P5 C80 C81 C82 174.6(3) . . . . ?
C80 C81 C82 C83 1.2(7) . . . . ?
C81 C82 C83 C84 1.0(7) . . . . ?
C82 C83 C84 C85 -2.3(7) . . . . ?
C83 C84 C85 C80 1.3(6) . . . . ?
C81 C80 C85 C84 0.9(6) . . . . ?
P5 C80 C85 C84 -176.1(3) . . . . ?
C91 C86 C87 C88 0.1(6) . . . . ?
P5 C86 C87 C88 -174.8(3) . . . . ?
C86 C87 C88 C89 0.9(6) . . . . ?
C87 C88 C89 C90 -0.6(6) . . . . ?
C88 C89 C90 C91 -0.7(6) . . . . ?
C89 C90 C91 C86 1.7(6) . . . . ?
C87 C86 C91 C90 -1.4(6) . . . . ?
P5 C86 C91 C90 173.4(3) . . . . ?
C97 C92 C93 C94 0.1(6) . . . . ?
N5 C92 C93 C94 178.4(4) . . . . ?
C92 C93 C94 C95 -1.0(6) . . . . ?
C93 C94 C95 C96 0.8(6) . . . . ?
C93 C94 C95 C98 179.1(4) . . . . ?
C94 C95 C96 C97 0.4(7) . . . . ?
C98 C95 C96 C97 -178.0(4) . . . . ?
C95 C96 C97 C92 -1.3(7) . . . . ?
C93 C92 C97 C96 1.0(6) . . . . ?
N5 C92 C97 C96 -177.1(4) . . . . ?
C104 C99 C100 C101 1.8(6) . . . . ?
P6 C99 C100 C101 -175.5(4) . . . . ?
C99 C100 C101 C102 -1.5(7) . . . . ?
C100 C101 C102 C103 0.1(8) . . . . ?
C101 C102 C103 C104 1.0(7) . . . . ?
C102 C103 C104 C99 -0.7(7) . . . . ?
C100 C99 C104 C103 -0.7(6) . . . . ?
P6 C99 C104 C103 176.4(3) . . . . ?
C110 C105 C106 C107 1.5(6) . . . . ?
P6 C105 C106 C107 177.0(3) . . . . ?
C105 C106 C107 C108 -0.2(7) . . . . ?
C106 C107 C108 C109 -1.6(8) . . . . ?
C107 C108 C109 C110 2.0(8) . . . . ?
C108 C109 C110 C105 -0.6(8) . . . . ?
C106 C105 C110 C109 -1.1(7) . . . . ?
P6 C105 C110 C109 -176.7(4) . . . . ?
C116 C111 C112 C113 1.9(6) . . . . ?
N6 C111 C112 C113 -178.7(4) . . . . ?
C111 C112 C113 C114 -1.7(7) . . . . ?
C112 C113 C114 C115 0.2(6) . . . . ?
C112 C113 C114 C117 -179.7(4) . . . . ?
C113 C114 C115 C116 1.1(7) . . . . ?
C117 C114 C115 C116 -179.0(4) . . . . ?
C114 C115 C116 C111 -0.8(7) . . . . ?
C112 C111 C116 C115 -0.7(6) . . . . ?
N6 C111 C116 C115 179.9(4) . . . . ?
C130 C131 O132 C133 174.7(4) . . . . ?
C131 O132 C133 C134 165.8(4) . . . . ?
C18 C13 N1 P1 -155.0(3) . . . . ?
C14 C13 N1 P1 25.1(4) . . . . ?
C33 C32 N2 P2 5.9(6) . . . . ?
C37 C32 N2 P2 -175.3(3) . . . . ?
C52 C51 N3 P3 -3.4(5) . . . . ?
C56 C51 N3 P3 179.1(3) . . . . ?
C78 C73 N4 P4 169.7(3) . . . . ?
C74 C73 N4 P4 -13.9(4) . . . . ?
C93 C92 N5 P5 172.9(3) . . . . ?
C97 C92 N5 P5 -9.0(6) . . . . ?
C116 C111 N6 P6 177.8(3) . . . . ?
C112 C111 N6 P6 -1.7(6) . . . . ?
C13 N1 P1 C1 -155.0(3) . . . . ?
C13 N1 P1 C7 95.1(3) . . . . ?
C13 N1 P1 Ir1 -27.4(3) . . . . ?
C6 C1 P1 N1 0.4(4) . . . . ?
C2 C1 P1 N1 178.6(3) . . . . ?
C6 C1 P1 C7 110.4(4) . . . . ?
C2 C1 P1 C7 -71.4(4) . . . . ?
C6 C1 P1 Ir1 -114.1(3) . . . . ?
C2 C1 P1 Ir1 64.1(4) . . . . ?
C12 C7 P1 N1 -60.8(4) . . . . ?
C8 C7 P1 N1 115.7(4) . . . . ?
C12 C7 P1 C1 -169.6(4) . . . . ?
C8 C7 P1 C1 6.9(5) . . . . ?
C12 C7 P1 Ir1 52.1(4) . . . . ?
C8 C7 P1 Ir1 -131.4(4) . . . . ?
C32 N2 P2 C20 -62.3(4) . . . . ?
C32 N2 P2 C26 49.3(4) . . . . ?
C32 N2 P2 Ir1 170.5(3) . . . . ?
C21 C20 P2 N2 -6.3(4) . . . . ?
C25 C20 P2 N2 178.9(3) . . . . ?
C21 C20 P2 C26 -115.2(3) . . . . ?
C25 C20 P2 C26 69.9(4) . . . . ?
C21 C20 P2 Ir1 122.9(3) . . . . ?
C25 C20 P2 Ir1 -51.9(4) . . . . ?
C27 C26 P2 N2 -145.8(3) . . . . ?
C31 C26 P2 N2 41.8(3) . . . . ?
C27 C26 P2 C20 -35.1(4) . . . . ?
C31 C26 P2 C20 152.5(3) . . . . ?
C27 C26 P2 Ir1 88.7(3) . . . . ?
C31 C26 P2 Ir1 -83.7(3) . . . . ?
C51 N3 P3 C39 56.0(4) . . . . ?
C51 N3 P3 C45 -54.1(4) . . . . ?
C51 N3 P3 Ir1 174.2(3) . . . . ?
C44 C39 P3 N3 19.3(3) . . . . ?
C40 C39 P3 N3 -164.3(3) . . . . ?
C44 C39 P3 C45 127.5(3) . . . . ?
C40 C39 P3 C45 -56.1(3) . . . . ?
C44 C39 P3 Ir1 -99.3(3) . . . . ?
C40 C39 P3 Ir1 77.1(3) . . . . ?
C46 C45 P3 N3 130.2(3) . . . . ?
C50 C45 P3 N3 -49.9(3) . . . . ?
C46 C45 P3 C39 19.8(4) . . . . ?
C50 C45 P3 C39 -160.3(3) . . . . ?
C46 C45 P3 Ir1 -105.9(3) . . . . ?
C50 C45 P3 Ir1 74.0(3) . . . . ?
C73 N4 P4 C67 145.1(3) . . . . ?
C73 N4 P4 C61 -105.5(3) . . . . ?
C73 N4 P4 Ir2 17.1(3) . . . . ?
C68 C67 P4 N4 175.0(3) . . . . ?
C72 C67 P4 N4 -7.4(4) . . . . ?
C68 C67 P4 C61 65.8(3) . . . . ?
C72 C67 P4 C61 -116.7(3) . . . . ?
C68 C67 P4 Ir2 -68.9(3) . . . . ?
C72 C67 P4 Ir2 108.6(3) . . . . ?
C66 C61 P4 N4 -114.0(4) . . . . ?
C62 C61 P4 N4 62.1(3) . . . . ?
C66 C61 P4 C67 -5.1(4) . . . . ?
C62 C61 P4 C67 171.0(3) . . . . ?
C66 C61 P4 Ir2 132.2(3) . . . . ?
C62 C61 P4 Ir2 -51.7(3) . . . . ?
C92 N5 P5 C86 64.0(4) . . . . ?
C92 N5 P5 C80 -46.4(4) . . . . ?
C92 N5 P5 Ir2 -172.2(3) . . . . ?
C91 C86 P5 N5 3.7(4) . . . . ?
C87 C86 P5 N5 178.4(3) . . . . ?
C91 C86 P5 C80 112.4(3) . . . . ?
C87 C86 P5 C80 -72.8(3) . . . . ?
C91 C86 P5 Ir2 -122.0(3) . . . . ?
C87 C86 P5 Ir2 52.8(3) . . . . ?
C81 C80 P5 N5 137.5(4) . . . . ?
C85 C80 P5 N5 -45.8(4) . . . . ?
C81 C80 P5 C86 26.3(4) . . . . ?
C85 C80 P5 C86 -156.9(3) . . . . ?
C81 C80 P5 Ir2 -97.0(4) . . . . ?
C85 C80 P5 Ir2 79.8(3) . . . . ?
C111 N6 P6 C105 -61.3(4) . . . . ?
C111 N6 P6 C99 48.2(4) . . . . ?
C111 N6 P6 Ir2 178.5(3) . . . . ?
C110 C105 P6 N6 -10.7(4) . . . . ?
C106 C105 P6 N6 173.9(3) . . . . ?
C110 C105 P6 C99 -117.5(3) . . . . ?
C106 C105 P6 C99 67.0(4) . . . . ?
C110 C105 P6 Ir2 107.9(3) . . . . ?
C106 C105 P6 Ir2 -67.6(3) . . . . ?
C100 C99 P6 N6 38.8(3) . . . . ?
C104 C99 P6 N6 -138.3(3) . . . . ?
C100 C99 P6 C105 148.4(3) . . . . ?
C104 C99 P6 C105 -28.8(4) . . . . ?
C100 C99 P6 Ir2 -83.0(3) . . . . ?
C104 C99 P6 Ir2 99.9(3) . . . . ?
