#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/78/2017812.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_2017812
loop_
_publ_author_name
'Linden, Anthony'
'Dorta, Romano'
_publ_section_title
;
 An optically pure P--alkene-ligated IrI complex
;
_journal_coeditor_code           FG3194
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m290
_journal_page_last               m293
_journal_paper_doi               10.1107/S0108270110036413
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ir Cl (C34 H22 N O2 P)2] , C6 H6 , C5 H12'
_chemical_formula_moiety         'C68 H44 Cl Ir N2 O4 P2 , C6 H6 , C5 H12'
_chemical_formula_sum            'C79 H62 Cl Ir N2 O4 P2'
_chemical_formula_weight         1392.97
_chemical_name_systematic
;
(P)-chloridobis[(S)-(+)-5-(3,5-dioxa-4-
phosphacyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl)-
dibenz[b,f]azepine]iridium(I)--benzene--pentane (1/1/1)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7487(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.27160(10)
_cell_length_b                   12.69440(10)
_cell_length_c                   23.6689(2)
_cell_measurement_reflns_used    281047
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     6298.19(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99162
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.064
_refine_ls_abs_structure_details
'Flack & Bernardinelli (1999, 2000), with 10122 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         21762
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0338P)²+7.9338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                20907
_reflns_number_total             21763
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3194.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017812
_cod_database_fobs_code          2017812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.561043(7) 0.791769(12) 0.281867(7) 0.02116(5) Uani d . 1 . .
Cl Cl1 0.45476(5) 0.85575(10) 0.27430(5) 0.0326(3) Uani d . 1 . .
P P1 0.55827(5) 0.88068(10) 0.19754(5) 0.0236(2) Uani d . 1 . .
P P2 0.57194(5) 0.69716(9) 0.36602(5) 0.0217(2) Uani d . 1 . .
O O1 0.49520(13) 0.9354(3) 0.15263(14) 0.0285(7) Uani d . 1 . .
O O2 0.58394(13) 0.8083(3) 0.15501(13) 0.0278(7) Uani d . 1 . .
O O3 0.52411(13) 0.7119(2) 0.40315(13) 0.0235(6) Uani d . 1 . .
O O4 0.64153(13) 0.7074(2) 0.41636(13) 0.0241(6) Uani d . 1 . .
N N1 0.60573(16) 0.9881(3) 0.21238(15) 0.0266(8) Uani d . 1 . .
N N2 0.56285(17) 0.5662(3) 0.35307(17) 0.0251(8) Uani d . 1 . .
C C1 0.4484(2) 0.8689(4) 0.1131(2) 0.0297(10) Uani d . 1 . .
C C2 0.4606(2) 0.8250(4) 0.0653(2) 0.0292(10) Uani d . 1 . .
C C3 0.4141(2) 0.7533(4) 0.0278(2) 0.0305(11) Uani d . 1 . .
C C4 0.4257(2) 0.6911(4) -0.0176(2) 0.0375(12) Uani d . 1 . .
H H4 0.4661 0.6950 -0.0229 0.045 Uiso calc R 1 . .
C C5 0.3801(3) 0.6268(5) -0.0534(3) 0.0433(13) Uani d . 1 . .
H H5 0.3888 0.5862 -0.0835 0.052 Uiso calc R 1 . .
C C6 0.3198(3) 0.6196(5) -0.0463(3) 0.0507(15) Uani d . 1 . .
H H6 0.2874 0.5767 -0.0726 0.061 Uiso calc R 1 . .
C C7 0.3079(2) 0.6745(5) -0.0012(3) 0.0449(14) Uani d . 1 . .
H H7 0.2677 0.6677 0.0041 0.054 Uiso calc R 1 . .
C C8 0.3549(2) 0.7410(4) 0.0372(2) 0.0339(11) Uani d . 1 . .
C C9 0.3437(2) 0.7962(5) 0.0850(2) 0.0356(11) Uani d . 1 . .
H H9 0.3034 0.7903 0.0904 0.043 Uiso calc R 1 . .
C C10 0.3901(2) 0.8577(4) 0.1234(2) 0.0340(11) Uani d . 1 . .
H H10 0.3832 0.8921 0.1564 0.041 Uiso calc R 1 . .
C C11 0.5795(2) 0.8371(4) 0.0963(2) 0.0295(10) Uani d . 1 . .
C C12 0.5208(2) 0.8490(4) 0.0531(2) 0.0285(10) Uani d . 1 . .
C C13 0.5195(2) 0.8831(4) -0.0052(2) 0.0343(11) Uani d . 1 . .
C C14 0.4623(3) 0.9141(5) -0.0505(2) 0.0445(14) Uani d . 1 . .
H H14 0.4236 0.9142 -0.0420 0.053 Uiso calc R 1 . .
C C15 0.4617(3) 0.9440(5) -0.1062(3) 0.0557(16) Uani d . 1 . .
H H15 0.4229 0.9649 -0.1360 0.067 Uiso calc R 1 . .
C C16 0.5192(3) 0.9435(6) -0.1191(3) 0.067(2) Uani d . 1 . .
H H16 0.5186 0.9612 -0.1583 0.080 Uiso calc R 1 . .
C C17 0.5754(3) 0.9179(6) -0.0760(3) 0.0586(18) Uani d . 1 . .
H H17 0.6138 0.9199 -0.0850 0.070 Uiso calc R 1 . .
C C18 0.5771(3) 0.8884(5) -0.0182(2) 0.0424(13) Uani d . 1 . .
C C19 0.6356(2) 0.8653(5) 0.0282(2) 0.0424(13) Uani d . 1 . .
H H19 0.6743 0.8659 0.0197 0.051 Uiso calc R 1 . .
C C20 0.6368(2) 0.8422(4) 0.0850(2) 0.0349(12) Uani d . 1 . .
H H20 0.6762 0.8299 0.1162 0.042 Uiso calc R 1 . .
C C21 0.53263(19) 0.8033(4) 0.43898(18) 0.0231(9) Uani d . 1 . .
C C22 0.58436(19) 0.8068(4) 0.49120(18) 0.0228(9) Uani d . 1 . .
C C23 0.5966(2) 0.9045(4) 0.52451(19) 0.0236(9) Uani d . 1 . .
C C24 0.6522(2) 0.9229(4) 0.5732(2) 0.0271(10) Uani d . 1 . .
H H24 0.6840 0.8697 0.5851 0.032 Uiso calc R 1 . .
C C25 0.6619(2) 1.0158(4) 0.6043(2) 0.0353(12) Uani d . 1 . .
H H25 0.6998 1.0260 0.6376 0.042 Uiso calc R 1 . .
C C26 0.6159(3) 1.0964(4) 0.5871(2) 0.0381(12) Uani d . 1 . .
H H26 0.6223 1.1603 0.6092 0.046 Uiso calc R 1 . .
C C27 0.5616(2) 1.0826(4) 0.5382(2) 0.0351(11) Uani d . 1 . .
H H27 0.5311 1.1378 0.5262 0.042 Uiso calc R 1 . .
C C28 0.5507(2) 0.9870(4) 0.50570(19) 0.0285(9) Uani d . 1 . .
C C29 0.4950(2) 0.9715(4) 0.4549(2) 0.0337(11) Uani d . 1 . .
H H29 0.4630 1.0245 0.4442 0.040 Uiso calc R 1 . .
C C30 0.4863(2) 0.8824(4) 0.4211(2) 0.0293(10) Uani d . 1 . .
H H30 0.4498 0.8741 0.3861 0.035 Uiso calc R 1 . .
C C31 0.65312(19) 0.6662(3) 0.47414(19) 0.0236(9) Uani d . 1 . .
C C32 0.62563(19) 0.7135(3) 0.51154(18) 0.0211(9) Uani d . 1 . .
C C33 0.6342(2) 0.6641(3) 0.5686(2) 0.0245(10) Uani d . 1 . .
C C34 0.6024(2) 0.6999(4) 0.60767(19) 0.0275(10) Uani d . 1 . .
H H34 0.5773 0.7622 0.5984 0.033 Uiso calc R 1 . .
C C35 0.6079(2) 0.6444(4) 0.6590(2) 0.0338(11) Uani d . 1 . .
H H35 0.5857 0.6685 0.6844 0.041 Uiso calc R 1 . .
C C36 0.6451(2) 0.5541(4) 0.6749(2) 0.0359(12) Uani d . 1 . .
H H36 0.6478 0.5169 0.7105 0.043 Uiso calc R 1 . .
C C37 0.6777(2) 0.5192(3) 0.6393(2) 0.0325(11) Uani d . 1 . .
H H37 0.7041 0.4586 0.6509 0.039 Uiso calc R 1 . .
C C38 0.6732(2) 0.5716(4) 0.5848(2) 0.0270(10) Uani d . 1 . .
C C39 0.7050(2) 0.5346(4) 0.5466(2) 0.0313(11) Uani d . 1 . .
H H39 0.7335 0.4768 0.5590 0.038 Uiso calc R 1 . .
C C40 0.6956(2) 0.5804(4) 0.4917(2) 0.0311(11) Uani d . 1 . .
H H40 0.7173 0.5549 0.4661 0.037 Uiso calc R 1 . .
C C41 0.5868(2) 1.0638(4) 0.2494(2) 0.0298(11) Uani d . 1 . .
C C42 0.5676(2) 1.1643(4) 0.2262(2) 0.0405(12) Uani d . 1 . .
H H42 0.5674 1.1822 0.1872 0.049 Uiso calc R 1 . .
C C43 0.5491(3) 1.2370(5) 0.2599(3) 0.0523(16) Uani d . 1 . .
H H43 0.5375 1.3061 0.2447 0.063 Uiso calc R 1 . .
C C44 0.5471(2) 1.2102(4) 0.3155(3) 0.0439(13) Uani d . 1 . .
H H44 0.5335 1.2602 0.3385 0.053 Uiso calc R 1 . .
C C45 0.5649(2) 1.1107(4) 0.3376(2) 0.0331(11) Uani d . 1 . .
H H45 0.5623 1.0927 0.3757 0.040 Uiso calc R 1 . .
C C46 0.5865(2) 1.0350(3) 0.3063(2) 0.0266(10) Uani d . 1 . .
C C47 0.6063(2) 0.9302(3) 0.33365(19) 0.0225(9) Uani d . 1 . .
H H47 0.6071 0.9268 0.3761 0.027 Uiso calc R 1 . .
C C48 0.65491(19) 0.8639(3) 0.3237(2) 0.0243(9) Uani d . 1 . .
H H48 0.6803 0.8258 0.3611 0.029 Uiso calc R 1 . .
C C49 0.6951(2) 0.8960(4) 0.2885(2) 0.0263(10) Uani d . 1 . .
C C50 0.7600(2) 0.8697(4) 0.3092(2) 0.0348(11) Uani d . 1 . .
H H50 0.7763 0.8235 0.3425 0.042 Uiso calc R 1 . .
C C51 0.8010(2) 0.9109(5) 0.2815(3) 0.0446(14) Uani d . 1 . .
H H51 0.8449 0.8927 0.2962 0.054 Uiso calc R 1 . .
C C52 0.7789(2) 0.9773(5) 0.2333(2) 0.0463(15) Uani d . 1 . .
H H52 0.8075 1.0067 0.2155 0.056 Uiso calc R 1 . .
C C53 0.7144(2) 1.0013(5) 0.2106(2) 0.0382(11) Uani d . 1 . .
H H53 0.6985 1.0458 0.1765 0.046 Uiso calc R 1 . .
C C54 0.6733(2) 0.9609(4) 0.2374(2) 0.0281(10) Uani d . 1 . .
C C55 0.6139(2) 0.5212(3) 0.3356(2) 0.0278(10) Uani d . 1 . .
C C56 0.6488(2) 0.4370(4) 0.3685(2) 0.0324(11) Uani d . 1 . .
H H56 0.6381 0.4081 0.4009 0.039 Uiso calc R 1 . .
C C57 0.6992(3) 0.3954(4) 0.3537(2) 0.0408(13) Uani d . 1 . .
H H57 0.7227 0.3374 0.3756 0.049 Uiso calc R 1 . .
C C58 0.7151(2) 0.4389(5) 0.3067(3) 0.0431(13) Uani d . 1 . .
H H58 0.7502 0.4117 0.2972 0.052 Uiso calc R 1 . .
C C59 0.6796(2) 0.5221(4) 0.2736(2) 0.0384(12) Uani d . 1 . .
H H59 0.6909 0.5514 0.2417 0.046 Uiso calc R 1 . .
C C60 0.6272(2) 0.5635(4) 0.2867(2) 0.0276(10) Uani d . 1 . .
C C61 0.5878(2) 0.6463(4) 0.24676(19) 0.0259(10) Uani d . 1 . .
H H61 0.6021 0.6603 0.2117 0.031 Uiso calc R 1 . .
C C62 0.5190(2) 0.6516(4) 0.23000(19) 0.0241(10) Uani d . 1 . .
H H62 0.4980 0.6676 0.1864 0.029 Uiso calc R 1 . .
C C63 0.4792(2) 0.5827(4) 0.2535(2) 0.0284(10) Uani d . 1 . .
C C64 0.4171(2) 0.5570(4) 0.2160(2) 0.0341(11) Uani d . 1 . .
H H64 0.4001 0.5884 0.1775 0.041 Uiso calc R 1 . .
C C65 0.3805(2) 0.4861(5) 0.2349(2) 0.0450(13) Uani d . 1 . .
H H65 0.3389 0.4689 0.2089 0.054 Uiso calc R 1 . .
C C66 0.4035(2) 0.4403(4) 0.2909(3) 0.0406(12) Uani d . 1 . .
H H66 0.3786 0.3896 0.3026 0.049 Uiso calc R 1 . .
C C67 0.4628(2) 0.4684(4) 0.3297(2) 0.0341(12) Uani d . 1 . .
H H67 0.4782 0.4396 0.3690 0.041 Uiso calc R 1 . .
C C68 0.5002(2) 0.5392(4) 0.3110(2) 0.0279(10) Uani d . 1 . .
Ir Ir2 0.944388(7) 0.496363(12) 0.752585(7) 0.01917(5) Uani d . 1 . .
Cl Cl2 1.05182(5) 0.44591(11) 0.75782(6) 0.0370(3) Uani d . 1 . .
P P3 0.90482(5) 0.35426(9) 0.69274(5) 0.0200(2) Uani d . 1 . .
P P4 0.98494(5) 0.63767(9) 0.81215(5) 0.0190(2) Uani d . 1 . .
O O5 0.83910(13) 0.3787(2) 0.63916(12) 0.0212(6) Uani d . 1 . .
O O6 0.94567(12) 0.2887(3) 0.66014(12) 0.0229(6) Uani d . 1 . .
O O7 0.96186(13) 0.6516(2) 0.86924(12) 0.0200(6) Uani d . 1 . .
O O8 1.06068(13) 0.6537(2) 0.83957(12) 0.0213(6) Uani d . 1 . .
N N3 0.88559(17) 0.2559(3) 0.73156(16) 0.0218(8) Uani d . 1 . .
N N4 0.96574(16) 0.7522(3) 0.77472(15) 0.0197(7) Uani d . 1 . .
C C71 0.81481(19) 0.3129(3) 0.58863(18) 0.0221(9) Uani d . 1 . .
C C72 0.84647(18) 0.3031(3) 0.54830(18) 0.0215(8) Uani d . 1 . .
C C73 0.8192(2) 0.2364(3) 0.49718(19) 0.0232(9) Uani d . 1 . .
C C74 0.8516(2) 0.2116(4) 0.4563(2) 0.0291(10) Uani d . 1 . .
H H74 0.8933 0.2384 0.4633 0.035 Uiso calc R 1 . .
C C75 0.8237(3) 0.1500(4) 0.4071(2) 0.0396(12) Uani d . 1 . .
H H75 0.8460 0.1349 0.3802 0.048 Uiso calc R 1 . .
C C76 0.7619(3) 0.1086(4) 0.3958(2) 0.0417(13) Uani d . 1 . .
H H76 0.7422 0.0678 0.3608 0.050 Uiso calc R 1 . .
C C77 0.7307(2) 0.1271(4) 0.4352(2) 0.0365(12) Uani d . 1 . .
H H77 0.6897 0.0969 0.4281 0.044 Uiso calc R 1 . .
C C78 0.7579(2) 0.1905(4) 0.48667(19) 0.0272(10) Uani d . 1 . .
C C79 0.7267(2) 0.2087(4) 0.5293(2) 0.0291(10) Uani d . 1 . .
H H79 0.6855 0.1796 0.5223 0.035 Uiso calc R 1 . .
C C80 0.7544(2) 0.2667(3) 0.57953(19) 0.0254(10) Uani d . 1 . .
H H80 0.7336 0.2761 0.6082 0.031 Uiso calc R 1 . .
C C81 0.9584(2) 0.3407(3) 0.6124(2) 0.0252(9) Uani d . 1 . .
C C82 0.9091(2) 0.3566(3) 0.55918(19) 0.0225(9) Uani d . 1 . .
C C83 0.9210(2) 0.4226(4) 0.5150(2) 0.0289(10) Uani d . 1 . .
C C84 0.8719(3) 0.4584(4) 0.4626(2) 0.0355(11) Uani d . 1 . .
H H84 0.8293 0.4358 0.4550 0.043 Uiso calc R 1 . .
C C85 0.8851(3) 0.5247(4) 0.4230(2) 0.0453(14) Uani d . 1 . .
H H85 0.8516 0.5478 0.3883 0.054 Uiso calc R 1 . .
C C86 0.9477(3) 0.5590(5) 0.4329(3) 0.0534(16) Uani d . 1 . .
H H86 0.9564 0.6048 0.4049 0.064 Uiso calc R 1 . .
C C87 0.9955(3) 0.5272(5) 0.4823(2) 0.0493(15) Uani d . 1 . .
H H87 1.0376 0.5517 0.4886 0.059 Uiso calc R 1 . .
C C88 0.9846(2) 0.4586(4) 0.5245(2) 0.0354(12) Uani d . 1 . .
C C89 1.0339(2) 0.4270(5) 0.5776(2) 0.0402(13) Uani d . 1 . .
H H89 1.0768 0.4451 0.5827 0.048 Uiso calc R 1 . .
C C90 1.0212(2) 0.3715(4) 0.6213(2) 0.0326(11) Uani d . 1 . .
H H90 1.0545 0.3539 0.6574 0.039 Uiso calc R 1 . .
C C91 0.9845(2) 0.7382(3) 0.90858(18) 0.0222(9) Uani d . 1 . .
C C92 1.0483(2) 0.7441(3) 0.94310(19) 0.0221(9) Uani d . 1 . .
C C93 1.0695(2) 0.8403(3) 0.97742(19) 0.0243(9) Uani d . 1 . .
C C94 1.1351(2) 0.8636(4) 1.00546(19) 0.0266(10) Uani d . 1 . .
H H94 1.1666 0.8157 1.0021 0.032 Uiso calc R 1 . .
C C95 1.1532(2) 0.9549(4) 1.0373(2) 0.0325(11) Uani d . 1 . .
H H95 1.1973 0.9705 1.0553 0.039 Uiso calc R 1 . .
C C96 1.1080(2) 1.0256(4) 1.0437(2) 0.0337(11) Uani d . 1 . .
H H96 1.1215 1.0875 1.0671 0.040 Uiso calc R 1 . .
C C97 1.0444(2) 1.0062(4) 1.01657(19) 0.0318(10) Uani d . 1 . .
H H97 1.0140 1.0549 1.0211 0.038 Uiso calc R 1 . .
C C98 1.0235(2) 0.9137(4) 0.9816(2) 0.0265(10) Uani d . 1 . .
C C99 0.9577(2) 0.8949(4) 0.9498(2) 0.0273(10) Uani d . 1 . .
H H99 0.9265 0.9421 0.9544 0.033 Uiso calc R 1 . .
C C100 0.9390(2) 0.8102(4) 0.91313(19) 0.0248(10) Uani d . 1 . .
H H100 0.8951 0.7999 0.8906 0.030 Uiso calc R 1 . .
C C101 1.09612(18) 0.6095(3) 0.89541(18) 0.0198(9) Uani d . 1 . .
C C102 1.09240(19) 0.6546(3) 0.94649(19) 0.0217(9) Uani d . 1 . .
C C103 1.12972(19) 0.6100(3) 1.00364(19) 0.0232(9) Uani d . 1 . .
C C104 1.1251(2) 0.6442(4) 1.0593(2) 0.0273(10) Uani d . 1 . .
H H104 1.0959 0.6985 1.0597 0.033 Uiso calc R 1 . .
C C105 1.1621(2) 0.5997(4) 1.1120(2) 0.0378(12) Uani d . 1 . .
H H105 1.1588 0.6244 1.1487 0.045 Uiso calc R 1 . .
C C106 1.2048(2) 0.5184(4) 1.1129(2) 0.0409(13) Uani d . 1 . .
H H106 1.2308 0.4893 1.1501 0.049 Uiso calc R 1 . .
C C107 1.2092(2) 0.4803(4) 1.0600(2) 0.0364(12) Uani d . 1 . .
H H107 1.2377 0.4243 1.0608 0.044 Uiso calc R 1 . .
C C108 1.1714(2) 0.5245(3) 1.0042(2) 0.0259(10) Uani d . 1 . .
C C109 1.1741(2) 0.4848(4) 0.9494(2) 0.0309(10) Uani d . 1 . .
H H109 1.2026 0.4289 0.9501 0.037 Uiso calc R 1 . .
C C110 1.1370(2) 0.5244(3) 0.8956(2) 0.0270(10) Uani d . 1 . .
H H110 1.1385 0.4956 0.8591 0.032 Uiso calc R 1 . .
C C111 0.83019(18) 0.2836(4) 0.74776(18) 0.0250(9) Uani d . 1 . .
C C112 0.7775(2) 0.2167(4) 0.7294(2) 0.0315(11) Uani d . 1 . .
H H112 0.7789 0.1545 0.7075 0.038 Uiso calc R 1 . .
C C113 0.7237(2) 0.2400(4) 0.7426(2) 0.0369(12) Uani d . 1 . .
H H113 0.6880 0.1939 0.7303 0.044 Uiso calc R 1 . .
C C114 0.7217(2) 0.3316(4) 0.7742(2) 0.0378(13) Uani d . 1 . .
H H114 0.6843 0.3485 0.7831 0.045 Uiso calc R 1 . .
C C115 0.7742(2) 0.3985(4) 0.7928(2) 0.0319(11) Uani d . 1 . .
H H115 0.7721 0.4611 0.8141 0.038 Uiso calc R 1 . .
C C116 0.8297(2) 0.3747(4) 0.78066(19) 0.0261(10) Uani d . 1 . .
C C117 0.8865(2) 0.4436(4) 0.80573(19) 0.0251(9) Uani d . 1 . .
H H117 0.8784 0.5020 0.8306 0.030 Uiso calc R 1 . .
C C118 0.9506(2) 0.4014(4) 0.83173(19) 0.0222(9) Uani d . 1 . .
H H118 0.9756 0.4372 0.8701 0.027 Uiso calc R 1 . .
C C119 0.96741(18) 0.2888(4) 0.83110(17) 0.0225(8) Uani d . 1 . .
C C120 1.0153(2) 0.2469(4) 0.8813(2) 0.0305(10) Uani d . 1 . .
H H120 1.0356 0.2914 0.9146 0.037 Uiso calc R 1 . .
C C121 1.0336(2) 0.1427(4) 0.8834(2) 0.0355(11) Uani d . 1 . .
H H121 1.0662 0.1165 0.9178 0.043 Uiso calc R 1 . .
C C122 1.0046(2) 0.0765(4) 0.8357(2) 0.0377(12) Uani d . 1 . .
H H122 1.0172 0.0047 0.8375 0.045 Uiso calc R 1 . .
C C123 0.9566(2) 0.1147(4) 0.7848(2) 0.0329(11) Uani d . 1 . .
H H123 0.9369 0.0700 0.7515 0.039 Uiso calc R 1 . .
C C124 0.9384(2) 0.2201(4) 0.7839(2) 0.0258(10) Uani d . 1 . .
C C125 0.9915(2) 0.7609(4) 0.7252(2) 0.0252(10) Uani d . 1 . .
C C126 1.0323(2) 0.8438(4) 0.7271(2) 0.0304(10) Uani d . 1 . .
H H126 1.0435 0.8921 0.7597 0.036 Uiso calc R 1 . .
C C127 1.0570(3) 0.8557(4) 0.6807(3) 0.0426(13) Uani d . 1 . .
H H127 1.0854 0.9121 0.6817 0.051 Uiso calc R 1 . .
C C128 1.0405(3) 0.7863(5) 0.6339(2) 0.0457(13) Uani d . 1 . .
H H128 1.0566 0.7956 0.6018 0.055 Uiso calc R 1 . .
C C129 0.9998(3) 0.7013(4) 0.6328(2) 0.0388(12) Uani d . 1 . .
H H129 0.9895 0.6523 0.6006 0.047 Uiso calc R 1 . .
C C130 0.9742(2) 0.6882(4) 0.6788(2) 0.0277(10) Uani d . 1 . .
C C131 0.9301(2) 0.5980(3) 0.67465(19) 0.0237(9) Uani d . 1 . .
H H131 0.9218 0.5569 0.6367 0.028 Uiso calc R 1 . .
C C132 0.8744(2) 0.6037(3) 0.69314(19) 0.0256(10) Uani d . 1 . .
H H132 0.8372 0.5651 0.6649 0.031 Uiso calc R 1 . .
C C133 0.8545(2) 0.7011(4) 0.71684(19) 0.0230(9) Uani d . 1 . .
C C134 0.7897(2) 0.7257(4) 0.6996(2) 0.0335(11) Uani d . 1 . .
H H134 0.7592 0.6766 0.6762 0.040 Uiso calc R 1 . .
C C135 0.7687(2) 0.8200(4) 0.7157(2) 0.0337(12) Uani d . 1 . .
H H135 0.7244 0.8357 0.7027 0.040 Uiso calc R 1 . .
C C136 0.8123(2) 0.8911(4) 0.7507(2) 0.0312(11) Uani d . 1 . .
H H136 0.7981 0.9564 0.7613 0.037 Uiso calc R 1 . .
C C137 0.8768(2) 0.8672(3) 0.77056(19) 0.0265(10) Uani d . 1 . .
H H137 0.9068 0.9154 0.7955 0.032 Uiso calc R 1 . .
C C138 0.89738(19) 0.7731(3) 0.75402(18) 0.0218(9) Uani d . 1 . .
C C141 0.2930(3) 0.8346(7) 0.8407(4) 0.097(3) Uani d D 1 . .
H H141 0.3323 0.8373 0.8333 0.117 Uiso calc R 1 . .
C C142 0.2839(3) 0.8931(7) 0.8859(4) 0.096(3) Uani d D 1 . .
H H142 0.3167 0.9390 0.9090 0.115 Uiso calc R 1 . .
C C143 0.2277(3) 0.8862(6) 0.8983(3) 0.085(3) Uani d D 1 . .
H H143 0.2234 0.9256 0.9308 0.101 Uiso calc R 1 . .
C C144 0.1775(3) 0.8235(5) 0.8646(3) 0.072(2) Uani d D 1 . .
H H144 0.1386 0.8202 0.8728 0.086 Uiso calc R 1 . .
C C145 0.1863(3) 0.7664(5) 0.8188(3) 0.072(2) Uani d D 1 . .
H H145 0.1527 0.7224 0.7951 0.086 Uiso calc R 1 . .
C C146 0.2430(3) 0.7708(5) 0.8059(4) 0.082(2) Uani d D 1 . .
H H146 0.2476 0.7308 0.7737 0.098 Uiso calc R 1 . .
C C151 0.2611(5) 0.2053(9) 0.1325(5) 0.131(3) Uani d DU 1 . .
H H151 0.2232 0.2269 0.1392 0.158 Uiso calc R 1 . .
C C152 0.3172(6) 0.1923(11) 0.1794(4) 0.145(4) Uani d DU 1 . .
H H152 0.3180 0.2044 0.2193 0.174 Uiso calc R 1 . .
C C153 0.3725(5) 0.1619(12) 0.1698(5) 0.164(4) Uani d DU 1 . .
H H153 0.4101 0.1518 0.2035 0.197 Uiso calc R 1 . .
C C154 0.3752(5) 0.1457(11) 0.1128(6) 0.160(4) Uani d DU 1 . .
H H154 0.4141 0.1303 0.1062 0.192 Uiso calc R 1 . .
C C155 0.3181(6) 0.1533(10) 0.0662(5) 0.152(4) Uani d DU 1 . .
H H155 0.3170 0.1359 0.0268 0.183 Uiso calc R 1 . .
C C156 0.2618(5) 0.1854(10) 0.0746(5) 0.154(4) Uani d DU 1 . .
H H156 0.2239 0.1938 0.0410 0.185 Uiso calc R 1 . .
C C161 0.1058(5) 0.1464(8) 0.7364(4) 0.115(4) Uani d D 1 . .
H H158 0.0888 0.2002 0.7565 0.173 Uiso calc R 1 . .
H H159 0.0725 0.0946 0.7174 0.173 Uiso calc R 1 . .
H H160 0.1199 0.1799 0.7057 0.173 Uiso calc R 1 . .
C C162 0.1616(4) 0.0921(6) 0.7817(5) 0.118(4) Uani d D 1 . .
H H161 0.1465 0.0529 0.8105 0.141 Uiso calc R 1 . .
H H162 0.1803 0.0407 0.7609 0.141 Uiso calc R 1 . .
C C163 0.2115(4) 0.1692(7) 0.8150(4) 0.112(3) Uani d D 1 . .
H H163 0.2219 0.2156 0.7859 0.135 Uiso calc R 1 . .
H H164 0.2508 0.1307 0.8382 0.135 Uiso calc R 1 . .
C C164 0.1894(5) 0.2353(7) 0.8571(4) 0.102(3) Uani d D 1 . .
H H165 0.1428 0.2455 0.8387 0.122 Uiso calc R 1 . .
H H166 0.2096 0.3055 0.8603 0.122 Uiso calc R 1 . .
C C165 0.2031(6) 0.1928(10) 0.9198(5) 0.177(7) Uani d D 1 . .
H H167 0.2421 0.2254 0.9469 0.265 Uiso calc R 1 . .
H H168 0.2089 0.1163 0.9196 0.265 Uiso calc R 1 . .
H H169 0.1672 0.2091 0.9335 0.265 Uiso calc R 1 . .
C C171 0.1116(5) 0.5245(7) 0.3785(4) 0.119(3) Uani d DU 1 . .
H H171 0.0948 0.5927 0.3857 0.179 Uiso calc R 1 . .
H H172 0.0789 0.4874 0.3462 0.179 Uiso calc R 1 . .
H H173 0.1494 0.5358 0.3669 0.179 Uiso calc R 1 . .
C C172 0.1296(7) 0.4593(10) 0.4352(4) 0.173(4) Uani d DU 1 . .
H H174 0.1508 0.5048 0.4702 0.208 Uiso calc R 1 . .
H H175 0.0906 0.4300 0.4402 0.208 Uiso calc R 1 . .
C C173 0.1734(7) 0.3711(10) 0.4332(5) 0.191(5) Uani d DU 1 . .
H H176 0.2056 0.3969 0.4161 0.229 Uiso calc R 1 . .
H H177 0.1487 0.3142 0.4069 0.229 Uiso calc R 1 . .
C C174 0.2067(6) 0.3280(10) 0.4956(6) 0.185(5) Uani d DU 1 . .
H H178 0.2469 0.2941 0.4960 0.222 Uiso calc R 1 . .
H H179 0.2184 0.3881 0.5238 0.222 Uiso calc R 1 . .
C C175 0.1700(6) 0.2496(10) 0.5191(6) 0.158(4) Uani d DU 1 . .
H H180 0.1317 0.2834 0.5223 0.237 Uiso calc R 1 . .
H H181 0.1970 0.2249 0.5588 0.237 Uiso calc R 1 . .
H H182 0.1576 0.1896 0.4916 0.237 Uiso calc R 1 . .
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 for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 0.1484 0.1585
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ir Ir -1.4442 7.9887
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 0.0061 0.0033
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 0.0106 0.0060
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 0.1023 0.0942
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Ir1 P1 . . 175.06(4) y
P1 Ir1 Cl1 . . 91.85(4) y
P2 Ir1 Cl1 . . 93.08(4) y
C47 Ir1 P1 . . 87.93(12) y
C48 Ir1 P1 . . 85.86(12) y
C61 Ir1 P1 . . 90.91(12) y
C62 Ir1 P1 . . 91.81(12) y
C47 Ir1 P2 . . 92.35(12) y
C48 Ir1 P2 . . 91.26(12) y
C61 Ir1 P2 . . 85.66(12) y
C62 Ir1 P2 . . 87.74(12) y
C47 Ir1 Cl1 . . 91.47(11) ?
C48 Ir1 Cl1 . . 130.22(12) ?
C61 Ir1 Cl1 . . 129.17(12) ?
C62 Ir1 Cl1 . . 90.53(12) ?
C47 Ir1 C48 . . 38.78(16) ?
C47 Ir1 C61 . . 139.35(16) ?
C47 Ir1 C62 . . 177.99(17) ?
C48 Ir1 C61 . . 100.60(16) ?
C48 Ir1 C62 . . 139.21(17) ?
C61 Ir1 C62 . . 38.65(16) ?
O2 P1 O1 . . 104.47(16) ?
O2 P1 N1 . . 105.21(18) ?
O1 P1 N1 . . 97.73(18) ?
O2 P1 Ir1 . . 110.90(13) ?
O1 P1 Ir1 . . 123.63(13) ?
N1 P1 Ir1 . . 112.87(13) ?
O3 P2 O4 . . 103.68(16) ?
O3 P2 N2 . . 98.81(18) ?
O4 P2 N2 . . 103.87(17) ?
O3 P2 Ir1 . . 121.70(12) ?
O4 P2 Ir1 . . 113.46(12) ?
N2 P2 Ir1 . . 113.01(14) ?
C1 O1 P1 . . 117.6(3) ?
C11 O2 P1 . . 123.4(3) ?
C21 O3 P2 . . 116.5(3) ?
C31 O4 P2 . . 120.3(3) ?
C41 N1 C54 . . 112.4(3) ?
C41 N1 P1 . . 111.7(3) ?
C54 N1 P1 . . 112.3(3) ?
C55 N2 C68 . . 112.0(3) ?
C55 N2 P2 . . 112.4(3) ?
C68 N2 P2 . . 112.6(3) ?
C2 C1 C10 . . 123.7(4) ?
C2 C1 O1 . . 118.8(4) ?
C10 C1 O1 . . 117.4(4) ?
C1 C2 C3 . . 117.8(4) ?
C1 C2 C12 . . 121.1(4) ?
C3 C2 C12 . . 121.0(4) ?
C8 C3 C4 . . 118.1(4) ?
C8 C3 C2 . . 119.2(5) ?
C4 C3 C2 . . 122.7(4) ?
C5 C4 C3 . . 121.2(5) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C4 C5 C6 . . 120.3(6) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C7 C6 C5 . . 120.1(5) ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 120.7(5) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C7 C8 C3 . . 119.4(5) ?
C7 C8 C9 . . 121.1(5) ?
C3 C8 C9 . . 119.5(4) ?
C10 C9 C8 . . 120.9(4) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C1 . . 118.5(5) ?
C9 C10 H10 . . 120.7 ?
C1 C10 H10 . . 120.7 ?
C12 C11 C20 . . 123.9(4) ?
C12 C11 O2 . . 119.7(4) ?
C20 C11 O2 . . 116.1(4) ?
C11 C12 C13 . . 117.0(4) ?
C11 C12 C2 . . 121.8(4) ?
C13 C12 C2 . . 121.2(4) ?
C14 C13 C18 . . 118.1(5) ?
C14 C13 C12 . . 122.2(5) ?
C18 C13 C12 . . 119.7(4) ?
C15 C14 C13 . . 121.4(5) ?
C15 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C14 C15 C16 . . 119.5(6) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C17 C16 C15 . . 120.6(5) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 120.6(6) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C13 . . 119.6(5) ?
C17 C18 C19 . . 121.5(5) ?
C13 C18 C19 . . 118.9(5) ?
C20 C19 C18 . . 120.8(5) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C11 . . 119.0(5) ?
C19 C20 H20 . . 120.5 ?
C11 C20 H20 . . 120.5 ?
C22 C21 C30 . . 123.8(4) ?
C22 C21 O3 . . 117.9(4) ?
C30 C21 O3 . . 118.2(4) ?
C21 C22 C23 . . 117.7(4) ?
C21 C22 C32 . . 120.4(4) ?
C23 C22 C32 . . 121.9(4) ?
C24 C23 C28 . . 118.5(4) ?
C24 C23 C22 . . 123.0(4) ?
C28 C23 C22 . . 118.4(4) ?
C25 C24 C23 . . 121.5(5) ?
C25 C24 H24 . . 119.3 ?
C23 C24 H24 . . 119.3 ?
C24 C25 C26 . . 120.3(5) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C27 C26 C25 . . 120.0(5) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 120.6(5) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C27 C28 C29 . . 121.4(4) ?
C27 C28 C23 . . 119.2(4) ?
C29 C28 C23 . . 119.5(4) ?
C30 C29 C28 . . 121.5(4) ?
C30 C29 H29 . . 119.2 ?
C28 C29 H29 . . 119.2 ?
C29 C30 C21 . . 118.3(4) ?
C29 C30 H30 . . 120.8 ?
C21 C30 H30 . . 120.8 ?
C32 C31 O4 . . 119.3(4) ?
C32 C31 C40 . . 123.3(4) ?
O4 C31 C40 . . 117.3(4) ?
C31 C32 C33 . . 117.8(4) ?
C31 C32 C22 . . 120.3(4) ?
C33 C32 C22 . . 121.7(4) ?
C34 C33 C38 . . 118.6(4) ?
C34 C33 C32 . . 122.3(4) ?
C38 C33 C32 . . 119.0(4) ?
C35 C34 C33 . . 119.8(4) ?
C35 C34 H34 . . 120.1 ?
C33 C34 H34 . . 120.1 ?
C34 C35 C36 . . 122.0(5) ?
C34 C35 H35 . . 119.0 ?
C36 C35 H35 . . 119.0 ?
C37 C36 C35 . . 119.7(5) ?
C37 C36 H36 . . 120.2 ?
C35 C36 H36 . . 120.2 ?
C36 C37 C38 . . 121.3(4) ?
C36 C37 H37 . . 119.4 ?
C38 C37 H37 . . 119.4 ?
C39 C38 C37 . . 121.9(4) ?
C39 C38 C33 . . 119.5(4) ?
C37 C38 C33 . . 118.6(4) ?
C40 C39 C38 . . 121.3(4) ?
C40 C39 H39 . . 119.3 ?
C38 C39 H39 . . 119.3 ?
C39 C40 C31 . . 118.5(4) ?
C39 C40 H40 . . 120.8 ?
C31 C40 H40 . . 120.8 ?
C42 C41 C46 . . 121.2(5) ?
C42 C41 N1 . . 118.5(5) ?
C46 C41 N1 . . 120.3(4) ?
C43 C42 C41 . . 119.8(5) ?
C43 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
C42 C43 C44 . . 120.2(6) ?
C42 C43 H43 . . 119.9 ?
C44 C43 H43 . . 119.9 ?
C45 C44 C43 . . 119.6(5) ?
C45 C44 H44 . . 120.2 ?
C43 C44 H44 . . 120.2 ?
C44 C45 C46 . . 122.6(5) ?
C44 C45 H45 . . 118.7 ?
C46 C45 H45 . . 118.7 ?
C45 C46 C41 . . 116.5(4) ?
C45 C46 C47 . . 119.6(4) ?
C41 C46 C47 . . 124.0(4) ?
C48 C47 C46 . . 125.3(4) ?
C48 C47 Ir1 . . 70.8(2) ?
C46 C47 Ir1 . . 117.7(3) ?
C48 C47 H47 . . 112.2 ?
C46 C47 H47 . . 112.2 ?
Ir1 C47 H47 . . 112.2 ?
C47 C48 C49 . . 124.1(4) ?
C47 C48 Ir1 . . 70.4(2) ?
C49 C48 Ir1 . . 122.0(3) ?
C47 C48 H48 . . 111.5 ?
C49 C48 H48 . . 111.5 ?
Ir1 C48 H48 . . 111.5 ?
C50 C49 C54 . . 117.1(4) ?
C50 C49 C48 . . 119.3(4) ?
C54 C49 C48 . . 123.4(4) ?
C51 C50 C49 . . 120.5(5) ?
C51 C50 H50 . . 119.7 ?
C49 C50 H50 . . 119.7 ?
C52 C51 C50 . . 121.0(5) ?
C52 C51 H51 . . 119.5 ?
C50 C51 H51 . . 119.5 ?
C51 C52 C53 . . 119.4(5) ?
C51 C52 H52 . . 120.3 ?
C53 C52 H52 . . 120.3 ?
C54 C53 C52 . . 120.1(5) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C53 C54 C49 . . 121.7(4) ?
C53 C54 N1 . . 118.6(4) ?
C49 C54 N1 . . 119.7(4) ?
C56 C55 C60 . . 121.6(4) ?
C56 C55 N2 . . 119.0(4) ?
C60 C55 N2 . . 119.4(4) ?
C57 C56 C55 . . 119.7(5) ?
C57 C56 H56 . . 120.1 ?
C55 C56 H56 . . 120.1 ?
C56 C57 C58 . . 119.8(5) ?
C56 C57 H57 . . 120.1 ?
C58 C57 H57 . . 120.1 ?
C57 C58 C59 . . 120.1(5) ?
C57 C58 H58 . . 119.9 ?
C59 C58 H58 . . 119.9 ?
C58 C59 C60 . . 121.1(5) ?
C58 C59 H59 . . 119.5 ?
C60 C59 H59 . . 119.5 ?
C55 C60 C59 . . 117.6(4) ?
C55 C60 C61 . . 123.7(4) ?
C59 C60 C61 . . 118.8(4) ?
C62 C61 C60 . . 123.4(4) ?
C62 C61 Ir1 . . 70.5(2) ?
C60 C61 Ir1 . . 122.2(3) ?
C62 C61 H61 . . 111.6 ?
C60 C61 H61 . . 111.6 ?
Ir1 C61 H61 . . 111.6 ?
C61 C62 C63 . . 125.6(4) ?
C61 C62 Ir1 . . 70.8(2) ?
C63 C62 Ir1 . . 117.8(3) ?
C61 C62 H62 . . 112.1 ?
C63 C62 H62 . . 112.1 ?
Ir1 C62 H62 . . 112.1 ?
C68 C63 C64 . . 117.2(4) ?
C68 C63 C62 . . 123.6(4) ?
C64 C63 C62 . . 119.1(4) ?
C65 C64 C63 . . 120.5(5) ?
C65 C64 H64 . . 119.7 ?
C63 C64 H64 . . 119.7 ?
C66 C65 C64 . . 121.2(5) ?
C66 C65 H65 . . 119.4 ?
C64 C65 H65 . . 119.4 ?
C65 C66 C67 . . 119.5(5) ?
C65 C66 H66 . . 120.3 ?
C67 C66 H66 . . 120.3 ?
C66 C67 C68 . . 119.8(5) ?
C66 C67 H67 . . 120.1 ?
C68 C67 H67 . . 120.1 ?
C67 C68 C63 . . 121.6(4) ?
C67 C68 N2 . . 118.2(4) ?
C63 C68 N2 . . 120.1(4) ?
P3 Ir2 P4 . . 179.35(4) y
P3 Ir2 Cl2 . . 89.45(4) y
P4 Ir2 Cl2 . . 89.91(4) y
C117 Ir2 P3 . . 86.33(12) y
C118 Ir2 P3 . . 89.74(12) y
C131 Ir2 P3 . . 91.57(12) y
C132 Ir2 P3 . . 92.96(12) y
C117 Ir2 P4 . . 94.16(12) y
C118 Ir2 P4 . . 90.38(12) y
C131 Ir2 P4 . . 88.37(12) y
C132 Ir2 P4 . . 87.40(12) y
C117 Ir2 Cl2 . . 130.44(12) ?
C118 Ir2 Cl2 . . 91.96(12) ?
C131 Ir2 Cl2 . . 93.36(12) ?
C132 Ir2 Cl2 . . 132.04(13) ?
C117 Ir2 C118 . . 38.74(16) ?
C117 Ir2 C131 . . 136.06(16) ?
C117 Ir2 C132 . . 97.51(17) ?
C118 Ir2 C131 . . 174.52(17) ?
C118 Ir2 C132 . . 135.90(17) ?
C131 Ir2 C132 . . 38.71(17) ?
O6 P3 O5 . . 103.46(15) ?
O6 P3 N3 . . 99.62(18) ?
O5 P3 N3 . . 103.96(17) ?
O6 P3 Ir2 . . 123.01(12) ?
O5 P3 Ir2 . . 113.23(12) ?
N3 P3 Ir2 . . 111.27(13) ?
O8 P4 O7 . . 103.71(15) ?
O8 P4 N4 . . 98.59(16) ?
O7 P4 N4 . . 104.51(17) ?
O8 P4 Ir2 . . 119.65(12) ?
O7 P4 Ir2 . . 115.80(11) ?
N4 P4 Ir2 . . 112.27(12) ?
C71 O5 P3 . . 122.7(2) ?
C81 O6 P3 . . 116.0(3) ?
C91 O7 P4 . . 119.5(2) ?
C101 O8 P4 . . 120.6(3) ?
C111 N3 C124 . . 111.3(3) ?
C111 N3 P3 . . 111.0(3) ?
C124 N3 P3 . . 114.3(3) ?
C138 N4 C125 . . 111.2(3) ?
C138 N4 P4 . . 112.7(3) ?
C125 N4 P4 . . 112.7(3) ?
C72 C71 O5 . . 120.3(4) ?
C72 C71 C80 . . 122.9(4) ?
O5 C71 C80 . . 116.6(4) ?
C71 C72 C73 . . 118.1(4) ?
C71 C72 C82 . . 120.6(4) ?
C73 C72 C82 . . 121.2(4) ?
C74 C73 C78 . . 117.8(4) ?
C74 C73 C72 . . 122.6(4) ?
C78 C73 C72 . . 119.7(4) ?
C75 C74 C73 . . 121.2(5) ?
C75 C74 H74 . . 119.4 ?
C73 C74 H74 . . 119.4 ?
C74 C75 C76 . . 120.5(5) ?
C74 C75 H75 . . 119.8 ?
C76 C75 H75 . . 119.8 ?
C77 C76 C75 . . 119.9(4) ?
C77 C76 H76 . . 120.1 ?
C75 C76 H76 . . 120.1 ?
C76 C77 C78 . . 121.3(5) ?
C76 C77 H77 . . 119.4 ?
C78 C77 H77 . . 119.4 ?
C77 C78 C79 . . 122.1(4) ?
C77 C78 C73 . . 119.3(4) ?
C79 C78 C73 . . 118.6(4) ?
C80 C79 C78 . . 121.4(4) ?
C80 C79 H79 . . 119.3 ?
C78 C79 H79 . . 119.3 ?
C79 C80 C71 . . 119.1(4) ?
C79 C80 H80 . . 120.5 ?
C71 C80 H80 . . 120.5 ?
C82 C81 C90 . . 122.9(4) ?
C82 C81 O6 . . 119.1(4) ?
C90 C81 O6 . . 118.0(4) ?
C81 C82 C83 . . 117.9(4) ?
C81 C82 C72 . . 120.0(4) ?
C83 C82 C72 . . 122.1(4) ?
C84 C83 C82 . . 123.2(4) ?
C84 C83 C88 . . 117.5(4) ?
C82 C83 C88 . . 119.2(4) ?
C85 C84 C83 . . 121.1(5) ?
C85 C84 H84 . . 119.4 ?
C83 C84 H84 . . 119.4 ?
C84 C85 C86 . . 120.7(5) ?
C84 C85 H85 . . 119.7 ?
C86 C85 H85 . . 119.7 ?
C87 C86 C85 . . 120.1(5) ?
C87 C86 H86 . . 120.0 ?
C85 C86 H86 . . 120.0 ?
C86 C87 C88 . . 121.6(5) ?
C86 C87 H87 . . 119.2 ?
C88 C87 H87 . . 119.2 ?
C87 C88 C89 . . 122.4(5) ?
C87 C88 C83 . . 119.0(5) ?
C89 C88 C83 . . 118.5(4) ?
C90 C89 C88 . . 121.5(4) ?
C90 C89 H89 . . 119.2 ?
C88 C89 H89 . . 119.2 ?
C89 C90 C81 . . 119.1(5) ?
C89 C90 H90 . . 120.4 ?
C81 C90 H90 . . 120.4 ?
C92 C91 C100 . . 123.2(4) ?
C92 C91 O7 . . 119.8(4) ?
C100 C91 O7 . . 116.8(4) ?
C91 C92 C93 . . 116.8(4) ?
C91 C92 C102 . . 121.3(4) ?
C93 C92 C102 . . 121.8(4) ?
C98 C93 C94 . . 119.2(4) ?
C98 C93 C92 . . 119.1(4) ?
C94 C93 C92 . . 121.7(4) ?
C95 C94 C93 . . 120.0(4) ?
C95 C94 H94 . . 120.0 ?
C93 C94 H94 . . 120.0 ?
C94 C95 C96 . . 121.2(4) ?
C94 C95 H95 . . 119.4 ?
C96 C95 H95 . . 119.4 ?
C97 C96 C95 . . 120.3(4) ?
C97 C96 H96 . . 119.9 ?
C95 C96 H96 . . 119.9 ?
C96 C97 C98 . . 120.5(4) ?
C96 C97 H97 . . 119.7 ?
C98 C97 H97 . . 119.7 ?
C93 C98 C97 . . 118.8(4) ?
C93 C98 C99 . . 119.6(4) ?
C97 C98 C99 . . 121.6(4) ?
C100 C99 C98 . . 120.7(4) ?
C100 C99 H99 . . 119.7 ?
C98 C99 H99 . . 119.7 ?
C99 C100 C91 . . 119.6(4) ?
C99 C100 H100 . . 120.2 ?
C91 C100 H100 . . 120.2 ?
C102 C101 O8 . . 118.8(4) ?
C102 C101 C110 . . 123.4(4) ?
O8 C101 C110 . . 117.7(4) ?
C101 C102 C103 . . 118.5(4) ?
C101 C102 C92 . . 120.6(4) ?
C103 C102 C92 . . 120.8(4) ?
C104 C103 C108 . . 118.3(4) ?
C104 C103 C102 . . 123.3(4) ?
C108 C103 C102 . . 118.4(4) ?
C105 C104 C103 . . 120.6(4) ?
C105 C104 H104 . . 119.7 ?
C103 C104 H104 . . 119.7 ?
C104 C105 C106 . . 121.2(5) ?
C104 C105 H105 . . 119.4 ?
C106 C105 H105 . . 119.4 ?
C107 C106 C105 . . 120.1(4) ?
C107 C106 H106 . . 119.9 ?
C105 C106 H106 . . 119.9 ?
C106 C107 C108 . . 120.3(5) ?
C106 C107 H107 . . 119.8 ?
C108 C107 H107 . . 119.8 ?
C109 C108 C107 . . 121.2(4) ?
C109 C108 C103 . . 119.5(4) ?
C107 C108 C103 . . 119.4(4) ?
C110 C109 C108 . . 121.9(4) ?
C110 C109 H109 . . 119.0 ?
C108 C109 H109 . . 119.0 ?
C109 C110 C101 . . 118.2(4) ?
C109 C110 H110 . . 120.9 ?
C101 C110 H110 . . 120.9 ?
C112 C111 C116 . . 121.0(4) ?
C112 C111 N3 . . 118.1(4) ?
C116 C111 N3 . . 121.0(4) ?
C113 C112 C111 . . 120.4(5) ?
C113 C112 H112 . . 119.8 ?
C111 C112 H112 . . 119.8 ?
C112 C113 C114 . . 119.6(4) ?
C112 C113 H113 . . 120.2 ?
C114 C113 H113 . . 120.2 ?
C115 C114 C113 . . 120.3(5) ?
C115 C114 H114 . . 119.9 ?
C113 C114 H114 . . 119.9 ?
C114 C115 C116 . . 120.8(5) ?
C114 C115 H115 . . 119.6 ?
C116 C115 H115 . . 119.6 ?
C115 C116 C111 . . 118.0(4) ?
C115 C116 C117 . . 119.0(4) ?
C111 C116 C117 . . 122.9(4) ?
C118 C117 C116 . . 122.3(4) ?
C118 C117 Ir2 . . 70.8(2) ?
C116 C117 Ir2 . . 122.5(3) ?
C118 C117 H117 . . 111.8 ?
C116 C117 H117 . . 111.8 ?
Ir2 C117 H117 . . 111.8 ?
C117 C118 C119 . . 124.6(4) ?
C117 C118 Ir2 . . 70.5(2) ?
C119 C118 Ir2 . . 117.8(3) ?
C117 C118 H118 . . 112.5 ?
C119 C118 H118 . . 112.5 ?
Ir2 C118 H118 . . 112.5 ?
C124 C119 C120 . . 117.1(4) ?
C124 C119 C118 . . 124.3(4) ?
C120 C119 C118 . . 118.6(4) ?
C121 C120 C119 . . 121.5(5) ?
C121 C120 H120 . . 119.2 ?
C119 C120 H120 . . 119.2 ?
C120 C121 C122 . . 120.3(4) ?
C120 C121 H121 . . 119.9 ?
C122 C121 H121 . . 119.9 ?
C121 C122 C123 . . 120.2(5) ?
C121 C122 H122 . . 119.9 ?
C123 C122 H122 . . 119.9 ?
C124 C123 C122 . . 118.5(5) ?
C124 C123 H123 . . 120.7 ?
C122 C123 H123 . . 120.7 ?
C119 C124 C123 . . 122.4(4) ?
C119 C124 N3 . . 120.4(4) ?
C123 C124 N3 . . 117.2(4) ?
C126 C125 C130 . . 122.5(4) ?
C126 C125 N4 . . 117.4(4) ?
C130 C125 N4 . . 120.1(4) ?
C125 C126 C127 . . 119.2(5) ?
C125 C126 H126 . . 120.4 ?
C127 C126 H126 . . 120.4 ?
C128 C127 C126 . . 120.0(5) ?
C128 C127 H127 . . 120.0 ?
C126 C127 H127 . . 120.0 ?
C127 C128 C129 . . 120.4(5) ?
C127 C128 H128 . . 119.8 ?
C129 C128 H128 . . 119.8 ?
C130 C129 C128 . . 120.5(5) ?
C130 C129 H129 . . 119.8 ?
C128 C129 H129 . . 119.8 ?
C125 C130 C129 . . 117.4(4) ?
C125 C130 C131 . . 124.4(4) ?
C129 C130 C131 . . 118.2(4) ?
C132 C131 C130 . . 123.7(4) ?
C132 C131 Ir2 . . 70.7(2) ?
C130 C131 Ir2 . . 119.6(3) ?
C132 C131 H131 . . 112.3 ?
C130 C131 H131 . . 112.3 ?
Ir2 C131 H131 . . 112.3 ?
C131 C132 C133 . . 123.4(4) ?
C131 C132 Ir2 . . 70.6(2) ?
C133 C132 Ir2 . . 120.9(3) ?
C131 C132 H132 . . 112.0 ?
C133 C132 H132 . . 112.0 ?
Ir2 C132 H132 . . 112.0 ?
C134 C133 C138 . . 117.2(4) ?
C134 C133 C132 . . 119.1(4) ?
C138 C133 C132 . . 123.6(4) ?
C135 C134 C133 . . 121.6(5) ?
C135 C134 H134 . . 119.2 ?
C133 C134 H134 . . 119.2 ?
C136 C135 C134 . . 119.8(4) ?
C136 C135 H135 . . 120.1 ?
C134 C135 H135 . . 120.1 ?
C135 C136 C137 . . 120.0(4) ?
C135 C136 H136 . . 120.0 ?
C137 C136 H136 . . 120.0 ?
C138 C137 C136 . . 119.9(4) ?
C138 C137 H137 . . 120.1 ?
C136 C137 H137 . . 120.1 ?
C137 C138 C133 . . 121.5(4) ?
C137 C138 N4 . . 118.1(4) ?
C133 C138 N4 . . 120.4(4) ?
C142 C141 C146 . . 118.4(7) ?
C142 C141 H141 . . 120.8 ?
C146 C141 H141 . . 120.8 ?
C141 C142 C143 . . 120.9(7) ?
C141 C142 H142 . . 119.5 ?
C143 C142 H142 . . 119.5 ?
C142 C143 C144 . . 121.8(7) ?
C142 C143 H143 . . 119.1 ?
C144 C143 H143 . . 119.1 ?
C145 C144 C143 . . 117.2(7) ?
C145 C144 H144 . . 121.4 ?
C143 C144 H144 . . 121.4 ?
C144 C145 C146 . . 122.1(7) ?
C144 C145 H145 . . 118.9 ?
C146 C145 H145 . . 118.9 ?
C141 C146 C145 . . 119.5(7) ?
C141 C146 H146 . . 120.2 ?
C145 C146 H146 . . 120.2 ?
C152 C151 C156 . . 117.6(7) ?
C152 C151 H151 . . 121.2 ?
C156 C151 H151 . . 121.2 ?
C151 C152 C153 . . 121.3(7) ?
C151 C152 H152 . . 119.4 ?
C153 C152 H152 . . 119.4 ?
C152 C153 C154 . . 122.4(7) ?
C152 C153 H153 . . 118.8 ?
C154 C153 H153 . . 118.8 ?
C155 C154 C153 . . 116.0(7) ?
C155 C154 H154 . . 122.0 ?
C153 C154 H154 . . 122.0 ?
C154 C155 C156 . . 122.5(7) ?
C154 C155 H155 . . 118.7 ?
C156 C155 H155 . . 118.7 ?
C155 C156 C151 . . 120.0(7) ?
C155 C156 H156 . . 120.0 ?
C151 C156 H156 . . 120.0 ?
C162 C161 H158 . . 109.5 ?
C162 C161 H159 . . 109.5 ?
H158 C161 H159 . . 109.5 ?
C162 C161 H160 . . 109.5 ?
H158 C161 H160 . . 109.5 ?
H159 C161 H160 . . 109.5 ?
C163 C162 C161 . . 111.4(7) ?
C163 C162 H161 . . 109.4 ?
C161 C162 H161 . . 109.4 ?
C163 C162 H162 . . 109.4 ?
C161 C162 H162 . . 109.4 ?
H161 C162 H162 . . 108.0 ?
C162 C163 C164 . . 111.3(7) ?
C162 C163 H163 . . 109.4 ?
C164 C163 H163 . . 109.4 ?
C162 C163 H164 . . 109.4 ?
C164 C163 H164 . . 109.4 ?
H163 C163 H164 . . 108.0 ?
C163 C164 C165 . . 116.7(9) ?
C163 C164 H165 . . 108.1 ?
C165 C164 H165 . . 108.1 ?
C163 C164 H166 . . 108.1 ?
C165 C164 H166 . . 108.1 ?
H165 C164 H166 . . 107.3 ?
C164 C165 H167 . . 109.5 ?
C164 C165 H168 . . 109.5 ?
H167 C165 H168 . . 109.5 ?
C164 C165 H169 . . 109.5 ?
H167 C165 H169 . . 109.5 ?
H168 C165 H169 . . 109.5 ?
C172 C171 H171 . . 109.5 ?
C172 C171 H172 . . 109.5 ?
H171 C171 H172 . . 109.5 ?
C172 C171 H173 . . 109.5 ?
H171 C171 H173 . . 109.5 ?
H172 C171 H173 . . 109.5 ?
C173 C172 C171 . . 111.3(7) ?
C173 C172 H174 . . 109.4 ?
C171 C172 H174 . . 109.4 ?
C173 C172 H175 . . 109.4 ?
C171 C172 H175 . . 109.4 ?
H174 C172 H175 . . 108.0 ?
C172 C173 C174 . . 110.4(7) ?
C172 C173 H176 . . 109.6 ?
C174 C173 H176 . . 109.6 ?
C172 C173 H177 . . 109.6 ?
C174 C173 H177 . . 109.6 ?
H176 C173 H177 . . 108.1 ?
C175 C174 C173 . . 116.8(9) ?
C175 C174 H178 . . 108.1 ?
C173 C174 H178 . . 108.1 ?
C175 C174 H179 . . 108.1 ?
C173 C174 H179 . . 108.1 ?
H178 C174 H179 . . 107.3 ?
C174 C175 H180 . . 109.5 ?
C174 C175 H181 . . 109.5 ?
H180 C175 H181 . . 109.5 ?
C174 C175 H182 . . 109.5 ?
H180 C175 H182 . . 109.5 ?
H181 C175 H182 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 P1 . 2.2756(12) y
Ir1 P2 . 2.2676(11) y
Ir1 Cl1 . 2.4512(11) y
Ir1 C47 . 2.184(4) y
Ir1 C48 . 2.189(4) y
Ir1 C61 . 2.189(5) y
Ir1 C62 . 2.185(4) y
P1 O2 . 1.604(3) ?
P1 O1 . 1.605(3) ?
P1 N1 . 1.688(4) ?
P2 O3 . 1.605(3) ?
P2 O4 . 1.610(3) ?
P2 N2 . 1.690(4) ?
O1 C1 . 1.419(5) ?
O2 C11 . 1.407(5) ?
O3 C21 . 1.411(5) ?
O4 C31 . 1.404(5) ?
N1 C41 . 1.456(6) ?
N1 C54 . 1.461(5) ?
N2 C55 . 1.453(6) ?
N2 C68 . 1.454(6) ?
C1 C2 . 1.367(7) ?
C1 C10 . 1.408(7) ?
C2 C3 . 1.437(6) ?
C2 C12 . 1.495(6) ?
C3 C8 . 1.418(7) ?
C3 C4 . 1.427(7) ?
C4 C5 . 1.355(7) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.414(8) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.371(8) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.410(7) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.424(8) ?
C9 C10 . 1.367(7) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.370(6) ?
C11 C20 . 1.392(7) ?
C12 C13 . 1.438(7) ?
C13 C14 . 1.415(7) ?
C13 C18 . 1.418(7) ?
C14 C15 . 1.368(8) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.413(9) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.360(9) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.407(8) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.422(8) ?
C19 C20 . 1.366(7) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.377(6) ?
C21 C30 . 1.398(6) ?
C22 C23 . 1.445(6) ?
C22 C32 . 1.477(6) ?
C23 C24 . 1.397(6) ?
C23 C28 . 1.426(6) ?
C24 C25 . 1.369(7) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.407(7) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.372(7) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.414(7) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.420(6) ?
C29 C30 . 1.361(7) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.373(6) ?
C31 C40 . 1.410(6) ?
C32 C33 . 1.441(6) ?
C33 C34 . 1.418(6) ?
C33 C38 . 1.434(6) ?
C34 C35 . 1.374(7) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.390(7) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.361(7) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.422(7) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.404(7) ?
C39 C40 . 1.375(7) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
C41 C42 . 1.398(7) ?
C41 C46 . 1.398(7) ?
C42 C43 . 1.371(8) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.375(9) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.373(8) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.394(7) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.480(6) ?
C47 C48 . 1.452(6) y
C47 H47 . 1.0000 ?
C48 C49 . 1.472(6) ?
C48 H48 . 1.0000 ?
C49 C50 . 1.402(6) ?
C49 C54 . 1.406(7) ?
C50 C51 . 1.394(7) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.369(8) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.388(7) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.376(6) ?
C53 H53 . 0.9500 ?
C55 C56 . 1.394(7) ?
C55 C60 . 1.395(7) ?
C56 C57 . 1.387(7) ?
C56 H56 . 0.9500 ?
C57 C58 . 1.389(8) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.392(7) ?
C58 H58 . 0.9500 ?
C59 C60 . 1.404(7) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.486(6) ?
C61 C62 . 1.447(6) y
C61 H61 . 1.0000 ?
C62 C63 . 1.481(7) ?
C62 H62 . 1.0000 ?
C63 C68 . 1.396(7) ?
C63 C64 . 1.406(6) ?
C64 C65 . 1.385(8) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.376(8) ?
C65 H65 . 0.9500 ?
C66 C67 . 1.377(7) ?
C66 H66 . 0.9500 ?
C67 C68 . 1.395(7) ?
C67 H67 . 0.9500 ?
Ir2 P3 . 2.2790(11) y
Ir2 P4 . 2.2717(11) y
Ir2 Cl2 . 2.4394(11) y
Ir2 C117 . 2.187(4) y
Ir2 C118 . 2.192(4) y
Ir2 C131 . 2.185(4) y
Ir2 C132 . 2.187(4) y
P3 O6 . 1.610(3) ?
P3 O5 . 1.610(3) ?
P3 N3 . 1.689(4) ?
P4 O8 . 1.603(3) ?
P4 O7 . 1.610(3) ?
P4 N4 . 1.681(4) ?
O5 C71 . 1.409(5) ?
O6 C81 . 1.417(5) ?
O7 C91 . 1.418(5) ?
O8 C101 . 1.407(5) ?
N3 C111 . 1.453(5) ?
N3 C124 . 1.464(6) ?
N4 C138 . 1.458(5) ?
N4 C125 . 1.474(5) ?
C71 C72 . 1.371(6) ?
C71 C80 . 1.415(6) ?
C72 C73 . 1.433(6) ?
C72 C82 . 1.494(6) ?
C73 C74 . 1.423(6) ?
C73 C78 . 1.427(6) ?
C74 C75 . 1.365(7) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.412(8) ?
C75 H75 . 0.9500 ?
C76 C77 . 1.359(8) ?
C76 H76 . 0.9500 ?
C77 C78 . 1.414(7) ?
C77 H77 . 0.9500 ?
C78 C79 . 1.424(7) ?
C79 C80 . 1.358(6) ?
C79 H79 . 0.9500 ?
C80 H80 . 0.9500 ?
C81 C82 . 1.377(6) ?
C81 C90 . 1.399(6) ?
C82 C83 . 1.432(6) ?
C83 C84 . 1.423(7) ?
C83 C88 . 1.433(7) ?
C84 C85 . 1.363(7) ?
C84 H84 . 0.9500 ?
C85 C86 . 1.401(8) ?
C85 H85 . 0.9500 ?
C86 C87 . 1.350(9) ?
C86 H86 . 0.9500 ?
C87 C88 . 1.408(7) ?
C87 H87 . 0.9500 ?
C88 C89 . 1.418(8) ?
C89 C90 . 1.358(7) ?
C89 H89 . 0.9500 ?
C90 H90 . 0.9500 ?
C91 C92 . 1.380(6) ?
C91 C100 . 1.397(6) ?
C92 C93 . 1.455(6) ?
C92 C102 . 1.486(6) ?
C93 C98 . 1.413(6) ?
C93 C94 . 1.417(6) ?
C94 C95 . 1.367(7) ?
C94 H94 . 0.9500 ?
C95 C96 . 1.395(7) ?
C95 H95 . 0.9500 ?
C96 C97 . 1.365(7) ?
C96 H96 . 0.9500 ?
C97 C98 . 1.422(7) ?
C97 H97 . 0.9500 ?
C98 C99 . 1.423(6) ?
C99 C100 . 1.356(7) ?
C99 H99 . 0.9500 ?
C100 H100 . 0.9500 ?
C101 C102 . 1.365(6) ?
C101 C110 . 1.411(6) ?
C102 C103 . 1.442(6) ?
C103 C104 . 1.423(6) ?
C103 C108 . 1.425(6) ?
C104 C105 . 1.364(7) ?
C104 H104 . 0.9500 ?
C105 C106 . 1.399(8) ?
C105 H105 . 0.9500 ?
C106 C107 . 1.377(7) ?
C106 H106 . 0.9500 ?
C107 C108 . 1.419(6) ?
C107 H107 . 0.9500 ?
C108 C109 . 1.413(7) ?
C109 C110 . 1.358(7) ?
C109 H109 . 0.9500 ?
C110 H110 . 0.9500 ?
C111 C112 . 1.394(6) ?
C111 C116 . 1.397(7) ?
C112 C113 . 1.369(7) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.391(8) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.390(7) ?
C114 H114 . 0.9500 ?
C115 C116 . 1.394(6) ?
C115 H115 . 0.9500 ?
C116 C117 . 1.488(6) ?
C117 C118 . 1.453(6) y
C117 H117 . 1.0000 ?
C118 C119 . 1.479(7) ?
C118 H118 . 1.0000 ?
C119 C124 . 1.392(6) ?
C119 C120 . 1.406(6) ?
C120 C121 . 1.380(7) ?
C120 H120 . 0.9500 ?
C121 C122 . 1.381(7) ?
C121 H121 . 0.9500 ?
C122 C123 . 1.400(7) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.396(7) ?
C123 H123 . 0.9500 ?
C125 C126 . 1.381(6) ?
C125 C130 . 1.385(7) ?
C126 C127 . 1.391(7) ?
C126 H126 . 0.9500 ?
C127 C128 . 1.367(8) ?
C127 H127 . 0.9500 ?
C128 C129 . 1.404(8) ?
C128 H128 . 0.9500 ?
C129 C130 . 1.398(7) ?
C129 H129 . 0.9500 ?
C130 C131 . 1.491(6) ?
C131 C132 . 1.449(6) y
C131 H131 . 1.0000 ?
C132 C133 . 1.486(6) ?
C132 H132 . 1.0000 ?
C133 C134 . 1.397(6) ?
C133 C138 . 1.398(6) ?
C134 C135 . 1.385(7) ?
C134 H134 . 0.9500 ?
C135 C136 . 1.379(7) ?
C135 H135 . 0.9500 ?
C136 C137 . 1.386(7) ?
C136 H136 . 0.9500 ?
C137 C138 . 1.383(6) ?
C137 H137 . 0.9500 ?
C141 C142 . 1.372(6) ?
C141 C146 . 1.397(6) ?
C141 H141 . 0.9500 ?
C142 C143 . 1.381(6) ?
C142 H142 . 0.9500 ?
C143 C144 . 1.385(6) ?
C143 H143 . 0.9500 ?
C144 C145 . 1.371(6) ?
C144 H144 . 0.9500 ?
C145 C146 . 1.398(6) ?
C145 H145 . 0.9500 ?
C146 H146 . 0.9500 ?
C151 C152 . 1.372(5) ?
C151 C156 . 1.400(5) ?
C151 H151 . 0.9500 ?
C152 C153 . 1.381(5) ?
C152 H152 . 0.9500 ?
C153 C154 . 1.387(5) ?
C153 H153 . 0.9500 ?
C154 C155 . 1.376(5) ?
C154 H154 . 0.9500 ?
C155 C156 . 1.395(5) ?
C155 H155 . 0.9500 ?
C156 H156 . 0.9500 ?
C161 C162 . 1.506(6) ?
C161 H158 . 0.9800 ?
C161 H159 . 0.9800 ?
C161 H160 . 0.9800 ?
C162 C163 . 1.491(6) ?
C162 H161 . 0.9900 ?
C162 H162 . 0.9900 ?
C163 C164 . 1.507(6) ?
C163 H163 . 0.9900 ?
C163 H164 . 0.9900 ?
C164 C165 . 1.510(6) ?
C164 H165 . 0.9900 ?
C164 H166 . 0.9900 ?
C165 H167 . 0.9800 ?
C165 H168 . 0.9800 ?
C165 H169 . 0.9800 ?
C171 C172 . 1.510(4) ?
C171 H171 . 0.9800 ?
C171 H172 . 0.9800 ?
C171 H173 . 0.9800 ?
C172 C173 . 1.496(4) ?
C172 H174 . 0.9900 ?
C172 H175 . 0.9900 ?
C173 C174 . 1.513(4) ?
C173 H176 . 0.9900 ?
C173 H177 . 0.9900 ?
C174 C175 . 1.509(4) ?
C174 H178 . 0.9900 ?
C174 H179 . 0.9900 ?
C175 H180 . 0.9800 ?
C175 H181 . 0.9800 ?
C175 H182 . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C47 Ir1 P1 O2 . . . . 132.51(16) ?
C62 Ir1 P1 O2 . . . . -45.49(17) ?
C48 Ir1 P1 O2 . . . . 93.72(17) ?
C61 Ir1 P1 O2 . . . . -6.84(17) ?
Cl1 Ir1 P1 O2 . . . . -136.08(12) ?
C47 Ir1 P1 O1 . . . . -102.38(19) ?
C62 Ir1 P1 O1 . . . . 79.6(2) ?
C48 Ir1 P1 O1 . . . . -141.2(2) ?
C61 Ir1 P1 O1 . . . . 118.27(19) ?
Cl1 Ir1 P1 O1 . . . . -10.97(16) ?
C47 Ir1 P1 N1 . . . . 14.75(18) ?
C62 Ir1 P1 N1 . . . . -163.26(19) ?
C48 Ir1 P1 N1 . . . . -24.04(19) ?
C61 Ir1 P1 N1 . . . . -124.61(19) ?
Cl1 Ir1 P1 N1 . . . . 106.15(15) ?
C47 Ir1 P2 O3 . . . . 79.37(18) ?
C62 Ir1 P2 O3 . . . . -102.64(18) ?
C48 Ir1 P2 O3 . . . . 118.16(18) ?
C61 Ir1 P2 O3 . . . . -141.30(18) ?
Cl1 Ir1 P2 O3 . . . . -12.23(14) ?
C47 Ir1 P2 O4 . . . . -45.46(17) ?
C62 Ir1 P2 O4 . . . . 132.53(17) ?
C48 Ir1 P2 O4 . . . . -6.67(17) ?
C61 Ir1 P2 O4 . . . . 93.87(17) ?
Cl1 Ir1 P2 O4 . . . . -137.06(13) ?
C47 Ir1 P2 N2 . . . . -163.38(18) ?
C62 Ir1 P2 N2 . . . . 14.61(18) ?
C48 Ir1 P2 N2 . . . . -124.60(18) ?
C61 Ir1 P2 N2 . . . . -24.06(18) ?
Cl1 Ir1 P2 N2 . . . . 105.02(14) ?
O2 P1 O1 C1 . . . . 51.7(3) ?
N1 P1 O1 C1 . . . . 159.7(3) ?
Ir1 P1 O1 C1 . . . . -76.2(3) ?
O1 P1 O2 C11 . . . . 35.7(4) ?
N1 P1 O2 C11 . . . . -66.7(3) ?
Ir1 P1 O2 C11 . . . . 171.0(3) ?
O4 P2 O3 C21 . . . . 53.6(3) ?
N2 P2 O3 C21 . . . . 160.3(3) ?
Ir1 P2 O3 C21 . . . . -75.6(3) ?
O3 P2 O4 C31 . . . . 36.8(3) ?
N2 P2 O4 C31 . . . . -66.1(3) ?
Ir1 P2 O4 C31 . . . . 170.8(3) ?
O2 P1 N1 C41 . . . . 178.1(3) ?
O1 P1 N1 C41 . . . . 70.8(3) ?
Ir1 P1 N1 C41 . . . . -60.8(3) ?
O2 P1 N1 C54 . . . . -54.6(3) ?
O1 P1 N1 C54 . . . . -161.9(3) ?
Ir1 P1 N1 C54 . . . . 66.5(3) ?
O3 P2 N2 C55 . . . . -162.7(3) ?
O4 P2 N2 C55 . . . . -56.2(3) ?
Ir1 P2 N2 C55 . . . . 67.2(3) ?
O3 P2 N2 C68 . . . . 69.6(3) ?
O4 P2 N2 C68 . . . . 176.2(3) ?
Ir1 P2 N2 C68 . . . . -60.4(3) ?
P1 O1 C1 C2 . . . . -73.2(5) ?
P1 O1 C1 C10 . . . . 110.9(4) ?
C10 C1 C2 C3 . . . . -7.8(7) ?
O1 C1 C2 C3 . . . . 176.6(4) ?
C10 C1 C2 C12 . . . . 173.5(5) ?
O1 C1 C2 C12 . . . . -2.2(7) ?
C1 C2 C3 C8 . . . . 7.6(7) ?
C12 C2 C3 C8 . . . . -173.6(4) ?
C1 C2 C3 C4 . . . . -170.5(4) ?
C12 C2 C3 C4 . . . . 8.2(7) ?
C8 C3 C4 C5 . . . . 3.9(7) ?
C2 C3 C4 C5 . . . . -177.9(5) ?
C3 C4 C5 C6 . . . . -0.2(8) ?
C4 C5 C6 C7 . . . . -2.8(9) ?
C5 C6 C7 C8 . . . . 1.9(9) ?
C6 C7 C8 C3 . . . . 1.8(8) ?
C6 C7 C8 C9 . . . . -178.3(5) ?
C4 C3 C8 C7 . . . . -4.7(7) ?
C2 C3 C8 C7 . . . . 177.1(5) ?
C4 C3 C8 C9 . . . . 175.5(5) ?
C2 C3 C8 C9 . . . . -2.8(7) ?
C7 C8 C9 C10 . . . . 177.7(5) ?
C3 C8 C9 C10 . . . . -2.5(8) ?
C8 C9 C10 C1 . . . . 2.7(8) ?
C2 C1 C10 C9 . . . . 2.6(8) ?
O1 C1 C10 C9 . . . . 178.3(4) ?
P1 O2 C11 C12 . . . . -63.8(5) ?
P1 O2 C11 C20 . . . . 122.0(4) ?
C20 C11 C12 C13 . . . . -9.0(8) ?
O2 C11 C12 C13 . . . . 177.3(4) ?
C20 C11 C12 C2 . . . . 169.5(5) ?
O2 C11 C12 C2 . . . . -4.3(7) ?
C1 C2 C12 C11 . . . . 52.9(7) ?
C3 C2 C12 C11 . . . . -125.9(5) ?
C1 C2 C12 C13 . . . . -128.7(5) ?
C3 C2 C12 C13 . . . . 52.5(7) ?
C11 C12 C13 C14 . . . . -169.7(5) ?
C2 C12 C13 C14 . . . . 11.8(8) ?
C11 C12 C13 C18 . . . . 8.9(8) ?
C2 C12 C13 C18 . . . . -169.6(5) ?
C18 C13 C14 C15 . . . . 2.9(9) ?
C12 C13 C14 C15 . . . . -178.4(6) ?
C13 C14 C15 C16 . . . . 0.3(10) ?
C14 C15 C16 C17 . . . . -2.8(11) ?
C15 C16 C17 C18 . . . . 1.9(11) ?
C16 C17 C18 C13 . . . . 1.4(10) ?
C16 C17 C18 C19 . . . . -177.5(7) ?
C14 C13 C18 C17 . . . . -3.8(9) ?
C12 C13 C18 C17 . . . . 177.6(6) ?
C14 C13 C18 C19 . . . . 175.2(5) ?
C12 C13 C18 C19 . . . . -3.5(8) ?
C17 C18 C19 C20 . . . . 176.5(6) ?
C13 C18 C19 C20 . . . . -2.5(9) ?
C18 C19 C20 C11 . . . . 2.8(9) ?
C12 C11 C20 C19 . . . . 3.3(8) ?
O2 C11 C20 C19 . . . . 177.2(5) ?
P2 O3 C21 C22 . . . . -73.7(4) ?
P2 O3 C21 C30 . . . . 109.6(4) ?
C30 C21 C22 C23 . . . . -9.8(6) ?
O3 C21 C22 C23 . . . . 173.7(4) ?
C30 C21 C22 C32 . . . . 170.6(4) ?
O3 C21 C22 C32 . . . . -5.8(6) ?
C21 C22 C23 C24 . . . . -170.7(4) ?
C32 C22 C23 C24 . . . . 8.8(7) ?
C21 C22 C23 C28 . . . . 7.4(6) ?
C32 C22 C23 C28 . . . . -173.0(4) ?
C28 C23 C24 C25 . . . . 2.8(7) ?
C22 C23 C24 C25 . . . . -179.1(4) ?
C23 C24 C25 C26 . . . . -0.9(7) ?
C24 C25 C26 C27 . . . . -1.2(7) ?
C25 C26 C27 C28 . . . . 1.5(7) ?
C26 C27 C28 C29 . . . . -179.7(5) ?
C26 C27 C28 C23 . . . . 0.4(7) ?
C24 C23 C28 C27 . . . . -2.5(6) ?
C22 C23 C28 C27 . . . . 179.3(4) ?
C24 C23 C28 C29 . . . . 177.6(4) ?
C22 C23 C28 C29 . . . . -0.6(6) ?
C27 C28 C29 C30 . . . . 175.5(4) ?
C23 C28 C29 C30 . . . . -4.6(7) ?
C28 C29 C30 C21 . . . . 2.7(7) ?
C22 C21 C30 C29 . . . . 4.7(7) ?
O3 C21 C30 C29 . . . . -178.8(4) ?
P2 O4 C31 C32 . . . . -69.6(5) ?
P2 O4 C31 C40 . . . . 113.6(4) ?
O4 C31 C32 C33 . . . . 175.0(4) ?
C40 C31 C32 C33 . . . . -8.4(6) ?
O4 C31 C32 C22 . . . . -0.1(6) ?
C40 C31 C32 C22 . . . . 176.6(4) ?
C21 C22 C32 C31 . . . . 54.8(6) ?
C23 C22 C32 C31 . . . . -124.7(4) ?
C21 C22 C32 C33 . . . . -120.0(4) ?
C23 C22 C32 C33 . . . . 60.5(6) ?
C31 C32 C33 C34 . . . . -173.1(4) ?
C22 C32 C33 C34 . . . . 1.9(6) ?
C31 C32 C33 C38 . . . . 2.9(6) ?
C22 C32 C33 C38 . . . . 177.8(4) ?
C38 C33 C34 C35 . . . . -1.7(6) ?
C32 C33 C34 C35 . . . . 174.3(4) ?
C33 C34 C35 C36 . . . . 1.2(7) ?
C34 C35 C36 C37 . . . . 0.6(7) ?
C35 C36 C37 C38 . . . . -1.9(7) ?
C36 C37 C38 C39 . . . . -178.0(4) ?
C36 C37 C38 C33 . . . . 1.3(7) ?
C34 C33 C38 C39 . . . . 179.8(4) ?
C32 C33 C38 C39 . . . . 3.7(6) ?
C34 C33 C38 C37 . . . . 0.5(6) ?
C32 C33 C38 C37 . . . . -175.7(4) ?
C37 C38 C39 C40 . . . . 174.1(4) ?
C33 C38 C39 C40 . . . . -5.2(7) ?
C38 C39 C40 C31 . . . . 0.0(7) ?
C32 C31 C40 C39 . . . . 7.1(7) ?
O4 C31 C40 C39 . . . . -176.2(4) ?
C54 N1 C41 C42 . . . . 114.0(5) ?
P1 N1 C41 C42 . . . . -118.7(4) ?
C54 N1 C41 C46 . . . . -67.5(5) ?
P1 N1 C41 C46 . . . . 59.8(5) ?
C46 C41 C42 C43 . . . . 1.0(7) ?
N1 C41 C42 C43 . . . . 179.5(4) ?
C41 C42 C43 C44 . . . . -2.3(8) ?
C42 C43 C44 C45 . . . . 1.1(8) ?
C43 C44 C45 C46 . . . . 1.5(8) ?
C44 C45 C46 C41 . . . . -2.6(7) ?
C44 C45 C46 C47 . . . . 178.6(4) ?
C42 C41 C46 C45 . . . . 1.4(6) ?
N1 C41 C46 C45 . . . . -177.1(4) ?
C42 C41 C46 C47 . . . . -179.9(4) ?
N1 C41 C46 C47 . . . . 1.7(6) ?
C45 C46 C47 C48 . . . . -149.4(4) ?
C41 C46 C47 C48 . . . . 31.9(6) ?
C45 C46 C47 Ir1 . . . . 125.4(4) ?
C41 C46 C47 Ir1 . . . . -53.3(5) ?
C61 Ir1 C47 C48 . . . . 3.0(4) ?
P2 Ir1 C47 C48 . . . . 89.1(2) ?
P1 Ir1 C47 C48 . . . . -86.0(2) ?
Cl1 Ir1 C47 C48 . . . . -177.8(2) ?
C48 Ir1 C47 C46 . . . . 120.6(5) ?
C61 Ir1 C47 C46 . . . . 123.6(3) ?
P2 Ir1 C47 C46 . . . . -150.3(3) ?
P1 Ir1 C47 C46 . . . . 34.6(3) ?
Cl1 Ir1 C47 C46 . . . . -57.2(3) ?
C46 C47 C48 C49 . . . . 5.1(7) ?
Ir1 C47 C48 C49 . . . . 116.0(4) ?
C46 C47 C48 Ir1 . . . . -110.9(4) ?
C62 Ir1 C48 C47 . . . . 179.8(3) ?
C61 Ir1 C48 C47 . . . . -178.0(3) ?
P2 Ir1 C48 C47 . . . . -92.2(2) ?
P1 Ir1 C48 C47 . . . . 91.8(2) ?
Cl1 Ir1 C48 C47 . . . . 2.9(3) ?
C47 Ir1 C48 C49 . . . . -118.7(5) ?
C62 Ir1 C48 C49 . . . . 61.1(5) ?
C61 Ir1 C48 C49 . . . . 63.3(4) ?
P2 Ir1 C48 C49 . . . . 149.1(3) ?
P1 Ir1 C48 C49 . . . . -26.9(3) ?
Cl1 Ir1 C48 C49 . . . . -115.8(3) ?
C47 C48 C49 C50 . . . . 138.9(5) ?
Ir1 C48 C49 C50 . . . . -134.1(4) ?
C47 C48 C49 C54 . . . . -34.8(6) ?
Ir1 C48 C49 C54 . . . . 52.2(6) ?
C54 C49 C50 C51 . . . . 2.9(7) ?
C48 C49 C50 C51 . . . . -171.3(5) ?
C49 C50 C51 C52 . . . . -0.3(8) ?
C50 C51 C52 C53 . . . . -2.0(9) ?
C51 C52 C53 C54 . . . . 1.7(9) ?
C52 C53 C54 C49 . . . . 0.9(8) ?
C52 C53 C54 N1 . . . . 179.8(5) ?
C50 C49 C54 C53 . . . . -3.1(7) ?
C48 C49 C54 C53 . . . . 170.7(5) ?
C50 C49 C54 N1 . . . . 177.9(4) ?
C48 C49 C54 N1 . . . . -8.2(7) ?
C41 N1 C54 C53 . . . . -105.9(5) ?
P1 N1 C54 C53 . . . . 127.1(4) ?
C41 N1 C54 C49 . . . . 73.1(5) ?
P1 N1 C54 C49 . . . . -53.9(5) ?
C68 N2 C55 C56 . . . . -107.5(5) ?
P2 N2 C55 C56 . . . . 124.5(4) ?
C68 N2 C55 C60 . . . . 72.9(5) ?
P2 N2 C55 C60 . . . . -55.0(5) ?
C60 C55 C56 C57 . . . . 1.8(7) ?
N2 C55 C56 C57 . . . . -177.7(4) ?
C55 C56 C57 C58 . . . . 0.9(8) ?
C56 C57 C58 C59 . . . . -1.6(8) ?
C57 C58 C59 C60 . . . . -0.2(8) ?
C56 C55 C60 C59 . . . . -3.5(7) ?
N2 C55 C60 C59 . . . . 176.0(4) ?
C56 C55 C60 C61 . . . . 174.0(4) ?
N2 C55 C60 C61 . . . . -6.4(7) ?
C58 C59 C60 C55 . . . . 2.7(7) ?
C58 C59 C60 C61 . . . . -175.0(5) ?
C55 C60 C61 C62 . . . . -36.2(7) ?
C59 C60 C61 C62 . . . . 141.4(5) ?
C55 C60 C61 Ir1 . . . . 50.6(6) ?
C59 C60 C61 Ir1 . . . . -131.9(4) ?
C47 Ir1 C61 C62 . . . . -179.6(3) ?
C48 Ir1 C61 C62 . . . . -177.7(3) ?
P2 Ir1 C61 C62 . . . . 91.8(2) ?
P1 Ir1 C61 C62 . . . . -91.8(2) ?
Cl1 Ir1 C61 C62 . . . . 1.4(3) ?
C47 Ir1 C61 C60 . . . . 62.5(5) ?
C62 Ir1 C61 C60 . . . . -117.9(5) ?
C48 Ir1 C61 C60 . . . . 64.4(4) ?
P2 Ir1 C61 C60 . . . . -26.1(3) ?
P1 Ir1 C61 C60 . . . . 150.4(3) ?
Cl1 Ir1 C61 C60 . . . . -116.5(3) ?
C60 C61 C62 C63 . . . . 5.4(7) ?
Ir1 C61 C62 C63 . . . . -111.0(4) ?
C60 C61 C62 Ir1 . . . . 116.4(4) ?
C48 Ir1 C62 C61 . . . . 3.4(4) ?
P2 Ir1 C62 C61 . . . . -85.9(2) ?
P1 Ir1 C62 C61 . . . . 89.2(2) ?
Cl1 Ir1 C62 C61 . . . . -178.9(2) ?
C48 Ir1 C62 C63 . . . . 124.3(3) ?
C61 Ir1 C62 C63 . . . . 120.9(5) ?
P2 Ir1 C62 C63 . . . . 35.0(3) ?
P1 Ir1 C62 C63 . . . . -149.9(3) ?
Cl1 Ir1 C62 C63 . . . . -58.1(3) ?
C61 C62 C63 C68 . . . . 30.5(7) ?
Ir1 C62 C63 C68 . . . . -55.0(6) ?
C61 C62 C63 C64 . . . . -148.0(5) ?
Ir1 C62 C63 C64 . . . . 126.6(4) ?
C68 C63 C64 C65 . . . . -3.8(7) ?
C62 C63 C64 C65 . . . . 174.8(5) ?
C63 C64 C65 C66 . . . . 0.8(8) ?
C64 C65 C66 C67 . . . . 2.6(8) ?
C65 C66 C67 C68 . . . . -3.0(8) ?
C66 C67 C68 C63 . . . . -0.2(7) ?
C66 C67 C68 N2 . . . . -179.4(4) ?
C64 C63 C68 C67 . . . . 3.5(7) ?
C62 C63 C68 C67 . . . . -175.0(4) ?
C64 C63 C68 N2 . . . . -177.3(4) ?
C62 C63 C68 N2 . . . . 4.2(7) ?
C55 N2 C68 C67 . . . . 109.2(5) ?
P2 N2 C68 C67 . . . . -123.0(4) ?
C55 N2 C68 C63 . . . . -70.1(5) ?
P2 N2 C68 C63 . . . . 57.8(5) ?
C131 Ir2 P3 O6 . . . . 78.34(18) ?
C132 Ir2 P3 O6 . . . . 117.06(19) ?
C117 Ir2 P3 O6 . . . . -145.60(18) ?
C118 Ir2 P3 O6 . . . . -106.98(18) ?
Cl2 Ir2 P3 O6 . . . . -15.01(15) ?
C131 Ir2 P3 O5 . . . . -47.18(17) ?
C132 Ir2 P3 O5 . . . . -8.46(18) ?
C117 Ir2 P3 O5 . . . . 88.88(17) ?
C118 Ir2 P3 O5 . . . . 127.50(17) ?
Cl2 Ir2 P3 O5 . . . . -140.53(13) ?
C131 Ir2 P3 N3 . . . . -163.84(18) ?
C132 Ir2 P3 N3 . . . . -125.12(18) ?
C117 Ir2 P3 N3 . . . . -27.78(18) ?
C118 Ir2 P3 N3 . . . . 10.84(18) ?
Cl2 Ir2 P3 N3 . . . . 102.81(14) ?
C131 Ir2 P4 O8 . . . . -97.57(18) ?
C132 Ir2 P4 O8 . . . . -136.30(18) ?
C117 Ir2 P4 O8 . . . . 126.35(17) ?
C118 Ir2 P4 O8 . . . . 87.76(17) ?
Cl2 Ir2 P4 O8 . . . . -4.21(14) ?
C131 Ir2 P4 O7 . . . . 137.10(17) ?
C132 Ir2 P4 O7 . . . . 98.37(17) ?
C117 Ir2 P4 O7 . . . . 1.03(17) ?
C118 Ir2 P4 O7 . . . . -37.57(17) ?
Cl2 Ir2 P4 O7 . . . . -129.53(13) ?
C131 Ir2 P4 N4 . . . . 17.19(18) ?
C132 Ir2 P4 N4 . . . . -21.54(18) ?
C117 Ir2 P4 N4 . . . . -118.89(18) ?
C118 Ir2 P4 N4 . . . . -157.48(17) ?
Cl2 Ir2 P4 N4 . . . . 110.55(14) ?
O6 P3 O5 C71 . . . . 28.0(3) ?
N3 P3 O5 C71 . . . . -75.7(3) ?
Ir2 P3 O5 C71 . . . . 163.4(3) ?
O5 P3 O6 C81 . . . . 59.3(3) ?
N3 P3 O6 C81 . . . . 166.2(3) ?
Ir2 P3 O6 C81 . . . . -70.5(3) ?
O8 P4 O7 C91 . . . . 47.3(3) ?
N4 P4 O7 C91 . . . . -55.5(3) ?
Ir2 P4 O7 C91 . . . . -179.6(2) ?
O7 P4 O8 C101 . . . . 41.2(3) ?
N4 P4 O8 C101 . . . . 148.6(3) ?
Ir2 P4 O8 C101 . . . . -89.6(3) ?
O6 P3 N3 C111 . . . . -159.0(3) ?
O5 P3 N3 C111 . . . . -52.4(3) ?
Ir2 P3 N3 C111 . . . . 69.8(3) ?
O6 P3 N3 C124 . . . . 74.1(3) ?
O5 P3 N3 C124 . . . . -179.3(3) ?
Ir2 P3 N3 C124 . . . . -57.1(3) ?
O8 P4 N4 C138 . . . . -168.0(3) ?
O7 P4 N4 C138 . . . . -61.4(3) ?
Ir2 P4 N4 C138 . . . . 64.9(3) ?
O8 P4 N4 C125 . . . . 65.1(3) ?
O7 P4 N4 C125 . . . . 171.7(3) ?
Ir2 P4 N4 C125 . . . . -62.0(3) ?
P3 O5 C71 C72 . . . . -66.8(5) ?
P3 O5 C71 C80 . . . . 118.8(4) ?
O5 C71 C72 C73 . . . . -179.1(3) ?
C80 C71 C72 C73 . . . . -5.0(6) ?
O5 C71 C72 C82 . . . . 3.9(6) ?
C80 C71 C72 C82 . . . . 177.9(4) ?
C71 C72 C73 C74 . . . . -172.9(4) ?
C82 C72 C73 C74 . . . . 4.2(7) ?
C71 C72 C73 C78 . . . . 5.9(6) ?
C82 C72 C73 C78 . . . . -177.1(4) ?
C78 C73 C74 C75 . . . . 2.9(7) ?
C72 C73 C74 C75 . . . . -178.3(4) ?
C73 C74 C75 C76 . . . . -0.5(8) ?
C74 C75 C76 C77 . . . . -2.2(8) ?
C75 C76 C77 C78 . . . . 2.2(8) ?
C76 C77 C78 C79 . . . . -178.4(5) ?
C76 C77 C78 C73 . . . . 0.4(8) ?
C74 C73 C78 C77 . . . . -2.9(6) ?
C72 C73 C78 C77 . . . . 178.3(4) ?
C74 C73 C78 C79 . . . . 175.9(4) ?
C72 C73 C78 C79 . . . . -2.9(6) ?
C77 C78 C79 C80 . . . . 177.6(5) ?
C73 C78 C79 C80 . . . . -1.1(7) ?
C78 C79 C80 C71 . . . . 2.1(7) ?
C72 C71 C80 C79 . . . . 1.0(7) ?
O5 C71 C80 C79 . . . . 175.3(4) ?
P3 O6 C81 C82 . . . . -71.1(4) ?
P3 O6 C81 C90 . . . . 110.4(4) ?
C90 C81 C82 C83 . . . . -10.5(7) ?
O6 C81 C82 C83 . . . . 171.0(4) ?
C90 C81 C82 C72 . . . . 167.6(4) ?
O6 C81 C82 C72 . . . . -10.9(6) ?
C71 C72 C82 C81 . . . . 53.8(6) ?
C73 C72 C82 C81 . . . . -123.2(5) ?
C71 C72 C82 C83 . . . . -128.1(5) ?
C73 C72 C82 C83 . . . . 54.9(6) ?
C81 C82 C83 C84 . . . . -169.8(4) ?
C72 C82 C83 C84 . . . . 12.0(7) ?
C81 C82 C83 C88 . . . . 7.5(6) ?
C72 C82 C83 C88 . . . . -170.7(4) ?
C82 C83 C84 C85 . . . . 177.3(5) ?
C88 C83 C84 C85 . . . . -0.1(7) ?
C83 C84 C85 C86 . . . . 0.2(8) ?
C84 C85 C86 C87 . . . . -0.5(9) ?
C85 C86 C87 C88 . . . . 0.6(9) ?
C86 C87 C88 C89 . . . . -177.9(5) ?
C86 C87 C88 C83 . . . . -0.5(8) ?
C84 C83 C88 C87 . . . . 0.2(7) ?
C82 C83 C88 C87 . . . . -177.2(4) ?
C84 C83 C88 C89 . . . . 177.7(4) ?
C82 C83 C88 C89 . . . . 0.2(7) ?
C87 C88 C89 C90 . . . . 171.8(5) ?
C83 C88 C89 C90 . . . . -5.6(8) ?
C88 C89 C90 C81 . . . . 3.0(8) ?
C82 C81 C90 C89 . . . . 5.4(7) ?
O6 C81 C90 C89 . . . . -176.1(4) ?
P4 O7 C91 C92 . . . . -66.7(5) ?
P4 O7 C91 C100 . . . . 117.7(4) ?
C100 C91 C92 C93 . . . . -11.2(6) ?
O7 C91 C92 C93 . . . . 173.5(4) ?
C100 C91 C92 C102 . . . . 166.7(4) ?
O7 C91 C92 C102 . . . . -8.6(6) ?
C91 C92 C93 C98 . . . . 10.2(6) ?
C102 C92 C93 C98 . . . . -167.8(4) ?
C91 C92 C93 C94 . . . . -168.2(4) ?
C102 C92 C93 C94 . . . . 13.9(6) ?
C98 C93 C94 C95 . . . . 1.5(7) ?
C92 C93 C94 C95 . . . . 179.9(4) ?
C93 C94 C95 C96 . . . . 1.2(7) ?
C94 C95 C96 C97 . . . . -2.1(8) ?
C95 C96 C97 C98 . . . . 0.3(7) ?
C94 C93 C98 C97 . . . . -3.3(6) ?
C92 C93 C98 C97 . . . . 178.3(4) ?
C94 C93 C98 C99 . . . . 175.2(4) ?
C92 C93 C98 C99 . . . . -3.2(6) ?
C96 C97 C98 C93 . . . . 2.4(7) ?
C96 C97 C98 C99 . . . . -176.1(5) ?
C93 C98 C99 C100 . . . . -3.5(7) ?
C97 C98 C99 C100 . . . . 175.0(4) ?
C98 C99 C100 C91 . . . . 2.9(7) ?
C92 C91 C100 C99 . . . . 4.8(7) ?
O7 C91 C100 C99 . . . . -179.7(4) ?
P4 O8 C101 C102 . . . . -74.3(4) ?
P4 O8 C101 C110 . . . . 109.7(4) ?
O8 C101 C102 C103 . . . . -178.9(3) ?
C110 C101 C102 C103 . . . . -3.2(6) ?
O8 C101 C102 C92 . . . . 4.2(6) ?
C110 C101 C102 C92 . . . . 180.0(4) ?
C91 C92 C102 C101 . . . . 51.9(6) ?
C93 C92 C102 C101 . . . . -130.3(4) ?
C91 C92 C102 C103 . . . . -124.9(5) ?
C93 C92 C102 C103 . . . . 53.0(6) ?
C101 C102 C103 C104 . . . . -173.9(4) ?
C92 C102 C103 C104 . . . . 2.9(6) ?
C101 C102 C103 C108 . . . . 3.3(6) ?
C92 C102 C103 C108 . . . . -179.8(4) ?
C108 C103 C104 C105 . . . . 3.4(7) ?
C102 C103 C104 C105 . . . . -179.3(4) ?
C103 C104 C105 C106 . . . . -1.1(7) ?
C104 C105 C106 C107 . . . . -1.2(8) ?
C105 C106 C107 C108 . . . . 1.1(8) ?
C106 C107 C108 C109 . . . . -178.4(5) ?
C106 C107 C108 C103 . . . . 1.3(7) ?
C104 C103 C108 C109 . . . . 176.2(4) ?
C102 C103 C108 C109 . . . . -1.2(6) ?
C104 C103 C108 C107 . . . . -3.5(6) ?
C102 C103 C108 C107 . . . . 179.1(4) ?
C107 C108 C109 C110 . . . . 178.3(4) ?
C103 C108 C109 C110 . . . . -1.4(7) ?
C108 C109 C110 C101 . . . . 1.7(7) ?
C102 C101 C110 C109 . . . . 0.6(7) ?
O8 C101 C110 C109 . . . . 176.4(4) ?
C124 N3 C111 C112 . . . . -108.1(4) ?
P3 N3 C111 C112 . . . . 123.4(4) ?
C124 N3 C111 C116 . . . . 72.1(5) ?
P3 N3 C111 C116 . . . . -56.5(4) ?
C116 C111 C112 C113 . . . . 0.9(7) ?
N3 C111 C112 C113 . . . . -178.9(4) ?
C111 C112 C113 C114 . . . . 0.5(7) ?
C112 C113 C114 C115 . . . . -0.7(7) ?
C113 C114 C115 C116 . . . . -0.5(7) ?
C114 C115 C116 C111 . . . . 1.9(7) ?
C114 C115 C116 C117 . . . . -174.9(4) ?
C112 C111 C116 C115 . . . . -2.1(6) ?
N3 C111 C116 C115 . . . . 177.7(4) ?
C112 C111 C116 C117 . . . . 174.6(4) ?
N3 C111 C116 C117 . . . . -5.5(6) ?
C115 C116 C117 C118 . . . . 137.7(4) ?
C111 C116 C117 C118 . . . . -39.0(6) ?
C115 C116 C117 Ir2 . . . . -135.7(4) ?
C111 C116 C117 Ir2 . . . . 47.6(6) ?
C131 Ir2 C117 C118 . . . . -177.4(3) ?
C132 Ir2 C117 C118 . . . . -173.3(3) ?
P4 Ir2 C117 C118 . . . . -85.4(2) ?
P3 Ir2 C117 C118 . . . . 94.2(2) ?
Cl2 Ir2 C117 C118 . . . . 8.0(3) ?
C131 Ir2 C117 C116 . . . . 66.0(4) ?
C132 Ir2 C117 C116 . . . . 70.0(4) ?
C118 Ir2 C117 C116 . . . . -116.7(5) ?
P4 Ir2 C117 C116 . . . . 157.9(3) ?
P3 Ir2 C117 C116 . . . . -22.5(3) ?
Cl2 Ir2 C117 C116 . . . . -108.6(3) ?
C116 C117 C118 C119 . . . . 6.1(7) ?
Ir2 C117 C118 C119 . . . . -110.9(4) ?
C116 C117 C118 Ir2 . . . . 117.0(4) ?
C132 Ir2 C118 C117 . . . . 9.5(4) ?
P4 Ir2 C118 C117 . . . . 96.2(2) ?
P3 Ir2 C118 C117 . . . . -84.5(2) ?
Cl2 Ir2 C118 C117 . . . . -173.9(2) ?
C132 Ir2 C118 C119 . . . . 129.1(3) ?
C117 Ir2 C118 C119 . . . . 119.6(4) ?
P4 Ir2 C118 C119 . . . . -144.2(3) ?
P3 Ir2 C118 C119 . . . . 35.1(3) ?
Cl2 Ir2 C118 C119 . . . . -54.3(3) ?
C117 C118 C119 C124 . . . . 35.8(7) ?
Ir2 C118 C119 C124 . . . . -48.7(5) ?
C117 C118 C119 C120 . . . . -143.7(4) ?
Ir2 C118 C119 C120 . . . . 131.8(4) ?
C124 C119 C120 C121 . . . . 1.0(7) ?
C118 C119 C120 C121 . . . . -179.5(4) ?
C119 C120 C121 C122 . . . . -0.3(8) ?
C120 C121 C122 C123 . . . . 0.3(8) ?
C121 C122 C123 C124 . . . . -1.1(8) ?
C120 C119 C124 C123 . . . . -1.8(7) ?
C118 C119 C124 C123 . . . . 178.7(4) ?
C120 C119 C124 N3 . . . . 176.4(4) ?
C118 C119 C124 N3 . . . . -3.0(7) ?
C122 C123 C124 C119 . . . . 1.9(7) ?
C122 C123 C124 N3 . . . . -176.4(4) ?
C111 N3 C124 C119 . . . . -64.8(5) ?
P3 N3 C124 C119 . . . . 62.0(5) ?
C111 N3 C124 C123 . . . . 113.5(5) ?
P3 N3 C124 C123 . . . . -119.7(4) ?
C138 N4 C125 C126 . . . . 111.8(4) ?
P4 N4 C125 C126 . . . . -120.5(4) ?
C138 N4 C125 C130 . . . . -67.7(5) ?
P4 N4 C125 C130 . . . . 59.9(5) ?
C130 C125 C126 C127 . . . . 0.4(7) ?
N4 C125 C126 C127 . . . . -179.1(4) ?
C125 C126 C127 C128 . . . . 0.4(8) ?
C126 C127 C128 C129 . . . . -1.5(9) ?
C127 C128 C129 C130 . . . . 1.8(9) ?
C126 C125 C130 C129 . . . . -0.1(7) ?
N4 C125 C130 C129 . . . . 179.4(4) ?
C126 C125 C130 C131 . . . . -179.6(4) ?
N4 C125 C130 C131 . . . . -0.2(7) ?
C128 C129 C130 C125 . . . . -1.0(7) ?
C128 C129 C130 C131 . . . . 178.6(5) ?
C125 C130 C131 C132 . . . . 37.0(7) ?
C129 C130 C131 C132 . . . . -142.5(5) ?
C125 C130 C131 Ir2 . . . . -48.5(6) ?
C129 C130 C131 Ir2 . . . . 132.0(4) ?
C117 Ir2 C131 C132 . . . . 6.4(4) ?
P4 Ir2 C131 C132 . . . . -87.9(2) ?
P3 Ir2 C131 C132 . . . . 92.8(2) ?
Cl2 Ir2 C131 C132 . . . . -177.7(2) ?
C132 Ir2 C131 C130 . . . . 118.5(5) ?
C117 Ir2 C131 C130 . . . . 124.9(3) ?
P4 Ir2 C131 C130 . . . . 30.6(3) ?
P3 Ir2 C131 C130 . . . . -148.8(3) ?
Cl2 Ir2 C131 C130 . . . . -59.2(3) ?
C130 C131 C132 C133 . . . . 1.6(6) ?
Ir2 C131 C132 C133 . . . . 114.9(4) ?
C130 C131 C132 Ir2 . . . . -113.3(4) ?
C117 Ir2 C132 C131 . . . . -175.5(3) ?
C118 Ir2 C132 C131 . . . . 178.5(3) ?
P4 Ir2 C132 C131 . . . . 90.6(2) ?
P3 Ir2 C132 C131 . . . . -88.8(2) ?
Cl2 Ir2 C132 C131 . . . . 3.1(3) ?
C131 Ir2 C132 C133 . . . . -118.0(5) ?
C117 Ir2 C132 C133 . . . . 66.5(4) ?
C118 Ir2 C132 C133 . . . . 60.5(4) ?
P4 Ir2 C132 C133 . . . . -27.4(3) ?
P3 Ir2 C132 C133 . . . . 153.2(3) ?
Cl2 Ir2 C132 C133 . . . . -114.9(3) ?
C131 C132 C133 C134 . . . . 140.1(5) ?
Ir2 C132 C133 C134 . . . . -133.8(4) ?
C131 C132 C133 C138 . . . . -37.0(6) ?
Ir2 C132 C133 C138 . . . . 49.0(6) ?
C138 C133 C134 C135 . . . . 3.4(7) ?
C132 C133 C134 C135 . . . . -173.9(4) ?
C133 C134 C135 C136 . . . . -1.4(8) ?
C134 C135 C136 C137 . . . . -1.2(7) ?
C135 C136 C137 C138 . . . . 1.5(7) ?
C136 C137 C138 C133 . . . . 0.7(7) ?
C136 C137 C138 N4 . . . . 178.6(4) ?
C134 C133 C138 C137 . . . . -3.1(6) ?
C132 C133 C138 C137 . . . . 174.1(4) ?
C134 C133 C138 N4 . . . . 179.1(4) ?
C132 C133 C138 N4 . . . . -3.7(6) ?
C125 N4 C138 C137 . . . . -107.4(4) ?
P4 N4 C138 C137 . . . . 124.9(4) ?
C125 N4 C138 C133 . . . . 70.5(5) ?
P4 N4 C138 C133 . . . . -57.2(5) ?
C146 C141 C142 C143 . . . . 2.5(14) ?
C141 C142 C143 C144 . . . . -2.4(13) ?
C142 C143 C144 C145 . . . . 1.3(11) ?
C143 C144 C145 C146 . . . . -0.4(11) ?
C142 C141 C146 C145 . . . . -1.6(12) ?
C144 C145 C146 C141 . . . . 0.5(11) ?
C156 C151 C152 C153 . . . . 1(2) ?
C151 C152 C153 C154 . . . . 2(3) ?
C152 C153 C154 C155 . . . . -5(2) ?
C153 C154 C155 C156 . . . . 6(2) ?
C154 C155 C156 C151 . . . . -4(2) ?
C152 C151 C156 C155 . . . . 0(2) ?
C161 C162 C163 C164 . . . . 70.4(12) ?
C162 C163 C164 C165 . . . . 89.2(11) ?
C171 C172 C173 C174 . . . . 162.7(10) ?
C172 C173 C174 C175 . . . . 82.0(16) ?
