#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316577.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_4316577
loop_
_publ_author_name
'Bo-Sian Du'
'Chen-Huey Lin'
'Yun Chi'
'Jui-Yi Hung'
'Min-Wen Chung'
'Tsung-Yi Lin'
'Gene-Hsiang Lee'
'Ken-Tsung Wong'
'Pi-Tai Chou'
'Wen-Yi Hung'
'Hao-Chih Chiu'
_publ_section_title
;
 Diphenyl(1-naphthyl)phosphine Ancillary for Assembling of Red and
 Orange-Emitting Ir(III) Based Phosphors; Strategic Synthesis,
 Photophysics, and Organic Light-Emitting Diode Fabrication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8713
_journal_page_last               8723
_journal_paper_doi               10.1021/ic100935b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H35 Cl3 F2 Ir N4 P'
_chemical_formula_weight         1071.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.351(1)
_cell_angle_beta                 101.616(1)
_cell_angle_gamma                96.608(1)
_cell_formula_units_Z            6
_cell_length_a                   12.8852(6)
_cell_length_b                   20.4021(10)
_cell_length_c                   25.3648(12)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.37
_cell_volume                     6292.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82616
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  0.5441
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         28866
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+22.4092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                23569
_reflns_number_total             28866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100935b_si_001_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.881804(16) 0.769186(10) 0.056511(8) 0.01780(5) Uani 1 1 d . . .
Cl1 Cl 0.70304(11) 0.74666(7) -0.00738(5) 0.0249(3) Uani 1 1 d . . .
P1 P 0.86600(11) 0.66936(7) 0.08504(6) 0.0197(3) Uani 1 1 d . . .
N1 N 0.8262(4) 0.8185(2) 0.12681(18) 0.0197(9) Uani 1 1 d . . .
N2 N 0.6893(4) 0.8491(2) 0.17192(19) 0.0243(10) Uani 1 1 d . . .
N3 N 0.8951(4) 0.8555(2) 0.02470(18) 0.0209(9) Uani 1 1 d . . .
N4 N 0.8627(4) 0.9674(2) 0.0240(2) 0.0286(11) Uani 1 1 d . . .
C1 C 1.0212(4) 0.8086(3) 0.1116(2) 0.0192(11) Uani 1 1 d . . .
C2 C 1.1230(4) 0.8142(3) 0.1012(2) 0.0219(11) Uani 1 1 d . . .
H2 H 1.1330 0.7920 0.0661 0.026 Uiso 1 1 calc R . .
C3 C 1.2097(4) 0.8518(3) 0.1417(2) 0.0250(12) Uani 1 1 d . . .
C4 C 1.2020(4) 0.8867(3) 0.1936(2) 0.0265(12) Uani 1 1 d . . .
H4 H 1.2633 0.9130 0.2203 0.032 Uiso 1 1 calc R . .
C5 C 1.1020(4) 0.8815(3) 0.2046(2) 0.0242(12) Uani 1 1 d . . .
H5 H 1.0936 0.9051 0.2396 0.029 Uiso 1 1 calc R . .
C6 C 1.0121(4) 0.8425(3) 0.1656(2) 0.0203(11) Uani 1 1 d . . .
C7 C 0.9030(4) 0.8391(3) 0.1739(2) 0.0196(11) Uani 1 1 d . . .
C8 C 0.8716(4) 0.8564(3) 0.2252(2) 0.0210(11) Uani 1 1 d . . .
C9 C 0.9387(5) 0.8649(3) 0.2784(2) 0.0249(12) Uani 1 1 d . . .
H9 H 1.0100 0.8556 0.2816 0.030 Uiso 1 1 calc R . .
C10 C 0.9028(5) 0.8861(3) 0.3252(2) 0.0284(13) Uani 1 1 d . . .
H10 H 0.9497 0.8927 0.3607 0.034 Uiso 1 1 calc R . .
C11 C 0.7978(5) 0.8981(3) 0.3211(3) 0.0330(14) Uani 1 1 d . . .
H11 H 0.7745 0.9151 0.3538 0.040 Uiso 1 1 calc R . .
C12 C 0.7274(5) 0.8858(3) 0.2704(2) 0.0305(13) Uani 1 1 d . . .
H12 H 0.6550 0.8924 0.2680 0.037 Uiso 1 1 calc R . .
C13 C 0.7632(4) 0.8633(3) 0.2220(2) 0.0244(12) Uani 1 1 d . . .
C14 C 0.7228(4) 0.8248(3) 0.1283(2) 0.0221(11) Uani 1 1 d . . .
H14 H 0.6705 0.8100 0.0942 0.027 Uiso 1 1 calc R . .
C15 C 0.9549(4) 0.7375(3) -0.0055(2) 0.0209(11) Uani 1 1 d . . .
C16 C 1.0069(5) 0.6811(3) -0.0149(2) 0.0276(13) Uani 1 1 d . . .
H16 H 0.9994 0.6476 0.0055 0.033 Uiso 1 1 calc R . .
C17 C 1.0686(5) 0.6740(3) -0.0533(2) 0.0302(13) Uani 1 1 d . . .
C18 C 1.0844(5) 0.7199(3) -0.0846(3) 0.0322(14) Uani 1 1 d . . .
H18 H 1.1283 0.7134 -0.1106 0.039 Uiso 1 1 calc R . .
C19 C 1.0339(5) 0.7756(3) -0.0766(2) 0.0303(13) Uani 1 1 d . . .
H19 H 1.0443 0.8092 -0.0967 0.036 Uiso 1 1 calc R . .
C20 C 0.9667(4) 0.7836(3) -0.0388(2) 0.0222(11) Uani 1 1 d . . .
C21 C 0.9211(4) 0.8452(3) -0.0248(2) 0.0217(11) Uani 1 1 d . . .
C22 C 0.9022(4) 0.8947(3) -0.0562(2) 0.0272(13) Uani 1 1 d . . .
C23 C 0.9011(5) 0.8843(4) -0.1135(3) 0.0344(14) Uani 1 1 d . . .
H23 H 0.9118 0.8417 -0.1336 0.041 Uiso 1 1 calc R . .
C24 C 0.8850(6) 0.9351(4) -0.1399(3) 0.0448(18) Uani 1 1 d . . .
H24 H 0.8827 0.9274 -0.1784 0.054 Uiso 1 1 calc R . .
C25 C 0.8718(6) 0.9983(4) -0.1104(3) 0.050(2) Uani 1 1 d . . .
H25 H 0.8664 1.0345 -0.1284 0.060 Uiso 1 1 calc R . .
C26 C 0.8664(5) 1.0093(3) -0.0562(3) 0.0363(15) Uani 1 1 d . . .
H26 H 0.8552 1.0523 -0.0370 0.044 Uiso 1 1 calc R . .
C27 C 0.8776(4) 0.9567(3) -0.0290(3) 0.0281(13) Uani 1 1 d . . .
C28 C 0.8677(4) 0.9159(3) 0.0467(2) 0.0249(12) Uani 1 1 d . . .
H28 H 0.8506 0.9212 0.0819 0.030 Uiso 1 1 calc R . .
C29 C 0.8055(5) 0.6740(3) 0.1454(2) 0.0247(12) Uani 1 1 d . . .
C30 C 0.8703(5) 0.6805(3) 0.1969(2) 0.0286(13) Uani 1 1 d . . .
H30 H 0.9445 0.6781 0.2003 0.034 Uiso 1 1 calc R . .
C31 C 0.8278(5) 0.6907(3) 0.2453(2) 0.0325(14) Uani 1 1 d . . .
H31 H 0.8742 0.6969 0.2808 0.039 Uiso 1 1 calc R . .
C32 C 0.7222(6) 0.6915(3) 0.2407(2) 0.0344(15) Uani 1 1 d . . .
H32 H 0.6946 0.6971 0.2731 0.041 Uiso 1 1 calc R . .
C33 C 0.6514(5) 0.6843(3) 0.1888(2) 0.0287(13) Uani 1 1 d . . .
C34 C 0.5421(6) 0.6871(3) 0.1850(3) 0.0365(15) Uani 1 1 d . . .
H34 H 0.5146 0.6910 0.2173 0.044 Uiso 1 1 calc R . .
C35 C 0.4750(5) 0.6844(3) 0.1354(3) 0.0384(16) Uani 1 1 d . . .
H35 H 0.4013 0.6873 0.1333 0.046 Uiso 1 1 calc R . .
C36 C 0.5152(5) 0.6773(3) 0.0871(3) 0.0311(13) Uani 1 1 d . . .
H36 H 0.4686 0.6759 0.0526 0.037 Uiso 1 1 calc R . .
C37 C 0.6201(5) 0.6726(3) 0.0898(2) 0.0264(12) Uani 1 1 d . . .
H37 H 0.6453 0.6669 0.0566 0.032 Uiso 1 1 calc R . .
C38 C 0.6929(5) 0.6758(3) 0.1400(2) 0.0248(12) Uani 1 1 d . . .
C39 C 0.7833(4) 0.5960(3) 0.0340(2) 0.0209(11) Uani 1 1 d . . .
C40 C 0.7432(5) 0.5391(3) 0.0499(3) 0.0293(13) Uani 1 1 d . . .
H40 H 0.7588 0.5383 0.0879 0.035 Uiso 1 1 calc R . .
C41 C 0.6808(5) 0.4835(3) 0.0106(3) 0.0344(15) Uani 1 1 d . . .
H41 H 0.6540 0.4446 0.0218 0.041 Uiso 1 1 calc R . .
C42 C 0.6569(5) 0.4842(3) -0.0448(3) 0.0333(14) Uani 1 1 d . . .
H42 H 0.6123 0.4464 -0.0715 0.040 Uiso 1 1 calc R . .
C43 C 0.6982(5) 0.5401(3) -0.0611(2) 0.0292(13) Uani 1 1 d . . .
H43 H 0.6832 0.5402 -0.0993 0.035 Uiso 1 1 calc R . .
C44 C 0.7613(4) 0.5960(3) -0.0224(2) 0.0232(11) Uani 1 1 d . . .
H44 H 0.7895 0.6342 -0.0339 0.028 Uiso 1 1 calc R . .
C45 C 0.9912(5) 0.6366(3) 0.1050(2) 0.0230(11) Uani 1 1 d . . .
C46 C 1.0050(5) 0.5722(3) 0.0775(2) 0.0262(12) Uani 1 1 d . . .
H46 H 0.9473 0.5440 0.0495 0.031 Uiso 1 1 calc R . .
C47 C 1.1009(5) 0.5489(3) 0.0903(2) 0.0312(13) Uani 1 1 d . . .
H47 H 1.1090 0.5053 0.0708 0.037 Uiso 1 1 calc R . .
C48 C 1.1860(5) 0.5893(3) 0.1317(3) 0.0325(14) Uani 1 1 d . . .
H48 H 1.2522 0.5734 0.1406 0.039 Uiso 1 1 calc R . .
C49 C 1.1731(5) 0.6521(3) 0.1593(2) 0.0273(12) Uani 1 1 d . . .
H49 H 1.2306 0.6794 0.1880 0.033 Uiso 1 1 calc R . .
C50 C 1.0778(5) 0.6766(3) 0.1462(2) 0.0242(12) Uani 1 1 d . . .
H50 H 1.0711 0.7208 0.1652 0.029 Uiso 1 1 calc R . .
F1 F 1.3072(3) 0.8571(2) 0.12877(13) 0.0340(8) Uani 1 1 d . . .
F2 F 1.1205(3) 0.61950(19) -0.05905(16) 0.0437(10) Uani 1 1 d . . .
Ir2 Ir 0.251369(16) 0.724374(10) 0.371348(8) 0.01808(5) Uani 1 1 d . . .
Cl2 Cl 0.15594(11) 0.76071(7) 0.29113(5) 0.0232(3) Uani 1 1 d . . .
P2 P 0.39421(11) 0.81088(7) 0.39073(6) 0.0209(3) Uani 1 1 d . . .
N5 N 0.1760(3) 0.7830(2) 0.42791(17) 0.0199(9) Uani 1 1 d . . .
N6 N 0.0555(4) 0.8596(3) 0.4482(2) 0.0295(11) Uani 1 1 d . . .
N7 N 0.1194(4) 0.6456(2) 0.34524(17) 0.0201(9) Uani 1 1 d . . .
N8 N -0.0631(4) 0.6053(3) 0.33948(19) 0.0269(10) Uani 1 1 d . . .
C51 C 0.3004(4) 0.6926(3) 0.4404(2) 0.0217(11) Uani 1 1 d . . .
C52 C 0.3513(5) 0.6361(3) 0.4439(2) 0.0267(12) Uani 1 1 d . . .
H52 H 0.3726 0.6118 0.4126 0.032 Uiso 1 1 calc R . .
C53 C 0.3704(5) 0.6158(3) 0.4926(2) 0.0297(13) Uani 1 1 d . . .
C54 C 0.3406(6) 0.6478(3) 0.5397(2) 0.0358(15) Uani 1 1 d . . .
H54 H 0.3548 0.6321 0.5727 0.043 Uiso 1 1 calc R . .
C55 C 0.2897(5) 0.7028(3) 0.5371(2) 0.0305(13) Uani 1 1 d . . .
H55 H 0.2662 0.7248 0.5685 0.037 Uiso 1 1 calc R . .
C56 C 0.2717(4) 0.7274(3) 0.4889(2) 0.0230(11) Uani 1 1 d . . .
C57 C 0.2093(4) 0.7818(3) 0.4815(2) 0.0234(12) Uani 1 1 d . . .
C58 C 0.1797(5) 0.8304(3) 0.5224(2) 0.0256(12) Uani 1 1 d . . .
C59 C 0.2264(6) 0.8467(3) 0.5805(2) 0.0349(14) Uani 1 1 d . . .
H59 H 0.2828 0.8243 0.5943 0.042 Uiso 1 1 calc R . .
C60 C 0.1913(6) 0.8939(4) 0.6165(3) 0.0430(17) Uani 1 1 d . . .
H60 H 0.2235 0.9040 0.6551 0.052 Uiso 1 1 calc R . .
C61 C 0.1083(6) 0.9276(4) 0.5972(3) 0.0471(18) Uani 1 1 d . . .
H61 H 0.0828 0.9592 0.6228 0.056 Uiso 1 1 calc R . .
C62 C 0.0637(6) 0.9153(4) 0.5418(3) 0.0392(16) Uani 1 1 d . . .
H62 H 0.0083 0.9391 0.5291 0.047 Uiso 1 1 calc R . .
C63 C 0.0990(5) 0.8678(3) 0.5033(2) 0.0267(12) Uani 1 1 d . . .
C64 C 0.0988(5) 0.8209(3) 0.4145(2) 0.0260(12) Uani 1 1 d . . .
H64 H 0.0742 0.8186 0.3761 0.031 Uiso 1 1 calc R . .
C65 C 0.3090(4) 0.6531(3) 0.3217(2) 0.0201(11) Uani 1 1 d . . .
C66 C 0.4149(4) 0.6482(3) 0.3176(2) 0.0239(12) Uani 1 1 d . . .
H66 H 0.4708 0.6854 0.3361 0.029 Uiso 1 1 calc R . .
C67 C 0.4383(5) 0.5898(3) 0.2869(2) 0.0269(12) Uani 1 1 d . . .
C68 C 0.3625(5) 0.5334(3) 0.2594(2) 0.0304(13) Uani 1 1 d . . .
H68 H 0.3816 0.4933 0.2396 0.037 Uiso 1 1 calc R . .
C69 C 0.2581(5) 0.5375(3) 0.2617(2) 0.0283(13) Uani 1 1 d . . .
H69 H 0.2037 0.4994 0.2431 0.034 Uiso 1 1 calc R . .
C70 C 0.2298(4) 0.5962(3) 0.2909(2) 0.0223(11) Uani 1 1 d . . .
C71 C 0.1225(4) 0.5999(3) 0.3000(2) 0.0186(10) Uani 1 1 d . . .
C72 C 0.0237(5) 0.5612(3) 0.2657(2) 0.0233(11) Uani 1 1 d . . .
C73 C 0.0109(5) 0.5228(3) 0.2105(2) 0.0290(13) Uani 1 1 d . . .
H73 H 0.0712 0.5208 0.1943 0.035 Uiso 1 1 calc R . .
C74 C -0.0875(5) 0.4887(3) 0.1805(3) 0.0344(14) Uani 1 1 d . . .
H74 H -0.0954 0.4636 0.1434 0.041 Uiso 1 1 calc R . .
C75 C -0.1772(5) 0.4902(3) 0.2037(3) 0.0335(14) Uani 1 1 d . . .
H75 H -0.2448 0.4647 0.1826 0.040 Uiso 1 1 calc R . .
C76 C -0.1689(5) 0.5276(3) 0.2562(3) 0.0304(13) Uani 1 1 d . . .
H76 H -0.2305 0.5287 0.2714 0.036 Uiso 1 1 calc R . .
C77 C -0.0680(4) 0.5650(3) 0.2879(2) 0.0235(12) Uani 1 1 d . . .
C78 C 0.0278(5) 0.6451(3) 0.3635(2) 0.0255(12) Uani 1 1 d . . .
H78 H 0.0302 0.6770 0.3972 0.031 Uiso 1 1 calc R . .
C79 C 0.3826(4) 0.8847(3) 0.4442(2) 0.0239(12) Uani 1 1 d . . .
C80 C 0.4403(5) 0.8930(3) 0.4979(2) 0.0311(13) Uani 1 1 d . . .
H80 H 0.4906 0.8636 0.5052 0.037 Uiso 1 1 calc R . .
C81 C 0.4271(5) 0.9434(3) 0.5421(3) 0.0355(15) Uani 1 1 d . . .
H81 H 0.4655 0.9461 0.5788 0.043 Uiso 1 1 calc R . .
C82 C 0.3598(5) 0.9883(3) 0.5326(2) 0.0336(14) Uani 1 1 d . . .
H82 H 0.3520 1.0228 0.5626 0.040 Uiso 1 1 calc R . .
C83 C 0.3015(5) 0.9837(3) 0.4783(2) 0.0299(13) Uani 1 1 d . . .
C84 C 0.2351(5) 1.0330(3) 0.4677(3) 0.0351(14) Uani 1 1 d . . .
H84 H 0.2309 1.0688 0.4977 0.042 Uiso 1 1 calc R . .
C85 C 0.1778(5) 1.0297(3) 0.4160(3) 0.0374(15) Uani 1 1 d . . .
H85 H 0.1359 1.0638 0.4095 0.045 Uiso 1 1 calc R . .
C86 C 0.1810(5) 0.9754(3) 0.3720(3) 0.0318(14) Uani 1 1 d . . .
H86 H 0.1394 0.9725 0.3359 0.038 Uiso 1 1 calc R . .
C87 C 0.2431(5) 0.9264(3) 0.3801(2) 0.0258(12) Uani 1 1 d . . .
H87 H 0.2424 0.8895 0.3499 0.031 Uiso 1 1 calc R . .
C88 C 0.3081(5) 0.9307(3) 0.4333(2) 0.0269(12) Uani 1 1 d . . .
C89 C 0.4159(4) 0.8467(3) 0.3329(2) 0.0216(11) Uani 1 1 d . . .
C90 C 0.4552(5) 0.9150(3) 0.3417(2) 0.0278(13) Uani 1 1 d . . .
H90 H 0.4668 0.9442 0.3777 0.033 Uiso 1 1 calc R . .
C91 C 0.4778(5) 0.9416(3) 0.2984(3) 0.0295(13) Uani 1 1 d . . .
H91 H 0.5026 0.9889 0.3047 0.035 Uiso 1 1 calc R . .
C92 C 0.4645(4) 0.8998(3) 0.2467(2) 0.0284(13) Uani 1 1 d . . .
H92 H 0.4801 0.9178 0.2171 0.034 Uiso 1 1 calc R . .
C93 C 0.4280(5) 0.8310(3) 0.2380(2) 0.0270(12) Uani 1 1 d . . .
H93 H 0.4205 0.8016 0.2024 0.032 Uiso 1 1 calc R . .
C94 C 0.4024(5) 0.8044(3) 0.2804(2) 0.0250(12) Uani 1 1 d . . .
H94 H 0.3755 0.7573 0.2736 0.030 Uiso 1 1 calc R . .
C95 C 0.5297(5) 0.7930(3) 0.4165(2) 0.0265(12) Uani 1 1 d . . .
C96 C 0.5506(5) 0.7619(3) 0.4604(3) 0.0316(13) Uani 1 1 d . . .
H96 H 0.4943 0.7498 0.4774 0.038 Uiso 1 1 calc R . .
C97 C 0.6512(6) 0.7484(4) 0.4794(3) 0.0486(19) Uani 1 1 d . . .
H97 H 0.6639 0.7279 0.5099 0.058 Uiso 1 1 calc R . .
C98 C 0.7334(6) 0.7639(4) 0.4553(4) 0.058(2) Uani 1 1 d . . .
H98 H 0.8028 0.7541 0.4687 0.069 Uiso 1 1 calc R . .
C99 C 0.7148(6) 0.7940(4) 0.4117(3) 0.051(2) Uani 1 1 d . . .
H99 H 0.7713 0.8042 0.3943 0.061 Uiso 1 1 calc R . .
C100 C 0.6142(5) 0.8095(3) 0.3927(3) 0.0349(14) Uani 1 1 d . . .
H100 H 0.6029 0.8316 0.3632 0.042 Uiso 1 1 calc R . .
F3 F 0.4195(3) 0.56088(19) 0.49441(15) 0.0455(10) Uani 1 1 d . . .
F4 F 0.5422(3) 0.58701(19) 0.28574(15) 0.0371(9) Uani 1 1 d . . .
Ir3 Ir 0.629121(16) 0.302442(11) 0.250123(8) 0.01876(5) Uani 1 1 d . . .
Cl3 Cl 0.71893(11) 0.24017(7) 0.31473(5) 0.0275(3) Uani 1 1 d . . .
P3 P 0.46261(11) 0.23488(8) 0.22830(6) 0.0218(3) Uani 1 1 d . . .
N9 N 0.6689(3) 0.2423(2) 0.17937(18) 0.0200(9) Uani 1 1 d . . .
N10 N 0.7509(4) 0.1533(2) 0.1375(2) 0.0267(10) Uani 1 1 d . . .
N11 N 0.7808(4) 0.3628(2) 0.27650(19) 0.0246(10) Uani 1 1 d . . .
N12 N 0.9648(4) 0.3780(3) 0.2742(2) 0.0366(13) Uani 1 1 d . . .
C101 C 0.5836(4) 0.3532(3) 0.1919(2) 0.0184(10) Uani 1 1 d . . .
C102 C 0.5557(4) 0.4185(3) 0.2013(2) 0.0212(11) Uani 1 1 d . . .
H102 H 0.5507 0.4411 0.2373 0.025 Uiso 1 1 calc R . .
C103 C 0.5360(4) 0.4493(3) 0.1585(2) 0.0228(11) Uani 1 1 d . . .
C104 C 0.5438(5) 0.4207(3) 0.1053(2) 0.0273(12) Uani 1 1 d . . .
H104 H 0.5296 0.4440 0.0767 0.033 Uiso 1 1 calc R . .
C105 C 0.5730(5) 0.3571(3) 0.0954(2) 0.0262(12) Uani 1 1 d . . .
H105 H 0.5810 0.3366 0.0595 0.031 Uiso 1 1 calc R . .
C106 C 0.5911(4) 0.3222(3) 0.1372(2) 0.0201(11) Uani 1 1 d . . .
C107 C 0.6297(4) 0.2568(3) 0.1305(2) 0.0182(10) Uani 1 1 d . . .
C108 C 0.6343(4) 0.2111(3) 0.0805(2) 0.0218(11) Uani 1 1 d . . .
C109 C 0.5756(5) 0.2103(3) 0.0264(2) 0.0273(12) Uani 1 1 d . . .
H109 H 0.5270 0.2414 0.0218 0.033 Uiso 1 1 calc R . .
C110 C 0.5887(5) 0.1651(3) -0.0188(2) 0.0307(13) Uani 1 1 d . . .
H110 H 0.5506 0.1657 -0.0548 0.037 Uiso 1 1 calc R . .
C111 C 0.6586(5) 0.1175(3) -0.0126(3) 0.0349(15) Uani 1 1 d . . .
H111 H 0.6685 0.0872 -0.0446 0.042 Uiso 1 1 calc R . .
C112 C 0.7121(5) 0.1143(3) 0.0389(2) 0.0288(13) Uani 1 1 d . . .
H112 H 0.7578 0.0814 0.0425 0.035 Uiso 1 1 calc R . .
C113 C 0.6994(4) 0.1601(3) 0.0866(2) 0.0238(12) Uani 1 1 d . . .
C114 C 0.7288(4) 0.1916(3) 0.1799(2) 0.0238(12) Uani 1 1 d . . .
H114 H 0.7572 0.1836 0.2151 0.029 Uiso 1 1 calc R . .
C115 C 0.6053(5) 0.3757(3) 0.3121(2) 0.0248(12) Uani 1 1 d . . .
C116 C 0.5091(5) 0.3907(3) 0.3261(2) 0.0329(14) Uani 1 1 d . . .
H116 H 0.4445 0.3590 0.3104 0.039 Uiso 1 1 calc R . .
C117 C 0.5081(6) 0.4505(4) 0.3623(3) 0.0449(18) Uani 1 1 d . . .
C118 C 0.5949(7) 0.4993(4) 0.3870(3) 0.051(2) Uani 1 1 d . . .
H118 H 0.5894 0.5406 0.4112 0.062 Uiso 1 1 calc R . .
C119 C 0.6914(7) 0.4867(4) 0.3755(3) 0.0437(17) Uani 1 1 d . . .
H119 H 0.7538 0.5202 0.3914 0.052 Uiso 1 1 calc R . .
C120 C 0.6989(5) 0.4244(3) 0.3403(2) 0.0281(13) Uani 1 1 d . . .
C121 C 0.7977(5) 0.4094(3) 0.3247(2) 0.0273(13) Uani 1 1 d . . .
C122 C 0.9060(5) 0.4377(3) 0.3541(3) 0.0333(14) Uani 1 1 d . . .
C123 C 0.9376(6) 0.4786(3) 0.4087(3) 0.0446(18) Uani 1 1 d . . .
H123 H 0.8849 0.4884 0.4292 0.054 Uiso 1 1 calc R . .
C124 C 1.0427(8) 0.5041(4) 0.4324(3) 0.064(3) Uani 1 1 d . . .
H124 H 1.0625 0.5313 0.4695 0.077 Uiso 1 1 calc R . .
C125 C 1.1216(7) 0.4912(5) 0.4033(4) 0.067(3) Uani 1 1 d . . .
H125 H 1.1944 0.5112 0.4200 0.080 Uiso 1 1 calc R . .
C126 C 1.0956(6) 0.4503(4) 0.3515(3) 0.054(2) Uani 1 1 d . . .
H126 H 1.1502 0.4407 0.3322 0.065 Uiso 1 1 calc R . .
C127 C 0.9865(5) 0.4216(3) 0.3259(3) 0.0381(16) Uani 1 1 d . . .
C128 C 0.8660(5) 0.3504(3) 0.2540(3) 0.0318(14) Uani 1 1 d . . .
H128 H 0.8508 0.3176 0.2195 0.038 Uiso 1 1 calc R . .
C129 C 0.4450(4) 0.1648(3) 0.1664(2) 0.0242(12) Uani 1 1 d . . .
C130 C 0.3829(4) 0.1678(3) 0.1166(2) 0.0258(12) Uani 1 1 d . . .
H130 H 0.3423 0.2038 0.1156 0.031 Uiso 1 1 calc R . .
C131 C 0.3770(5) 0.1195(3) 0.0670(2) 0.0291(13) Uani 1 1 d . . .
H131 H 0.3330 0.1233 0.0332 0.035 Uiso 1 1 calc R . .
C132 C 0.4338(5) 0.0678(3) 0.0670(3) 0.0310(13) Uani 1 1 d . . .
H132 H 0.4313 0.0362 0.0332 0.037 Uiso 1 1 calc R . .
C133 C 0.4967(5) 0.0606(3) 0.1173(3) 0.0296(13) Uani 1 1 d . . .
C134 C 0.5568(6) 0.0066(3) 0.1180(3) 0.0383(15) Uani 1 1 d . . .
H134 H 0.5543 -0.0251 0.0842 0.046 Uiso 1 1 calc R . .
C135 C 0.6173(6) -0.0007(3) 0.1656(3) 0.0420(16) Uani 1 1 d . . .
H135 H 0.6565 -0.0375 0.1652 0.050 Uiso 1 1 calc R . .
C136 C 0.6223(5) 0.0456(3) 0.2156(3) 0.0360(15) Uani 1 1 d . . .
H136 H 0.6640 0.0400 0.2493 0.043 Uiso 1 1 calc R . .
C137 C 0.5676(5) 0.0991(3) 0.2162(3) 0.0297(13) Uani 1 1 d . . .
H137 H 0.5731 0.1305 0.2506 0.036 Uiso 1 1 calc R . .
C138 C 0.5034(5) 0.1094(3) 0.1678(2) 0.0267(12) Uani 1 1 d . . .
C139 C 0.4312(5) 0.1926(3) 0.2808(3) 0.0287(13) Uani 1 1 d . . .
C140 C 0.4760(5) 0.2215(3) 0.3368(3) 0.0319(14) Uani 1 1 d . . .
H140 H 0.5268 0.2623 0.3480 0.038 Uiso 1 1 calc R . .
C141 C 0.4457(6) 0.1899(4) 0.3769(3) 0.0470(19) Uani 1 1 d . . .
H141 H 0.4761 0.2093 0.4153 0.056 Uiso 1 1 calc R . .
C142 C 0.3716(6) 0.1305(4) 0.3602(3) 0.053(2) Uani 1 1 d . . .
H142 H 0.3511 0.1094 0.3873 0.064 Uiso 1 1 calc R . .
C143 C 0.3274(6) 0.1017(4) 0.3054(3) 0.0482(19) Uani 1 1 d . . .
H143 H 0.2765 0.0609 0.2946 0.058 Uiso 1 1 calc R . .
C144 C 0.3567(5) 0.1319(4) 0.2652(3) 0.0392(16) Uani 1 1 d . . .
H144 H 0.3263 0.1114 0.2270 0.047 Uiso 1 1 calc R . .
C145 C 0.3438(4) 0.2757(3) 0.2140(2) 0.0249(12) Uani 1 1 d . . .
C146 C 0.2674(5) 0.2737(3) 0.2454(3) 0.0343(14) Uani 1 1 d . . .
H146 H 0.2751 0.2494 0.2736 0.041 Uiso 1 1 calc R . .
C147 C 0.1794(5) 0.3072(4) 0.2359(3) 0.0383(15) Uani 1 1 d . . .
H147 H 0.1284 0.3059 0.2581 0.046 Uiso 1 1 calc R . .
C148 C 0.1654(5) 0.3418(3) 0.1953(3) 0.0364(15) Uani 1 1 d . . .
H148 H 0.1052 0.3644 0.1893 0.044 Uiso 1 1 calc R . .
C149 C 0.2398(5) 0.3436(3) 0.1629(3) 0.0323(14) Uani 1 1 d . . .
H149 H 0.2298 0.3668 0.1340 0.039 Uiso 1 1 calc R . .
C150 C 0.3285(5) 0.3120(3) 0.1724(2) 0.0274(12) Uani 1 1 d . . .
H150 H 0.3800 0.3148 0.1506 0.033 Uiso 1 1 calc R . .
F5 F 0.5096(3) 0.51244(17) 0.16828(14) 0.0324(8) Uani 1 1 d . . .
F6 F 0.4111(4) 0.4625(3) 0.37287(18) 0.0668(14) Uani 1 1 d . . .
C151 C 0.9065(10) 0.0957(8) 0.2272(10) 0.235(13) Uani 1 1 d . . .
H15A H 0.8454 0.1081 0.2433 0.282 Uiso 1 1 calc R . .
H15B H 0.8798 0.0818 0.1864 0.282 Uiso 1 1 calc R . .
Cl4 Cl 1.0033(3) 0.16710(18) 0.24354(19) 0.1299(14) Uani 1 1 d . . .
Cl5 Cl 0.9465(3) 0.02811(18) 0.2493(2) 0.1383(16) Uani 1 1 d . . .
C152 C -0.0046(13) 0.2835(10) 0.4005(9) 0.172(9) Uani 1 1 d . . .
H15C H -0.0778 0.2580 0.3823 0.207 Uiso 1 1 calc R . .
H15D H 0.0121 0.3191 0.3810 0.207 Uiso 1 1 calc R . .
Cl6 Cl 0.0064(5) 0.3226(3) 0.4774(3) 0.201(3) Uani 1 1 d . . .
Cl7 Cl 0.0858(8) 0.2312(5) 0.4002(3) 0.342(6) Uani 1 1 d . . .
C153 C 0.655(2) 0.5906(14) 0.5395(10) 0.350 Uiso 1 1 d D . .
H15E H 0.5884 0.5945 0.5140 0.420 Uiso 1 1 calc R . .
H15F H 0.6454 0.5469 0.5504 0.420 Uiso 1 1 calc R . .
Cl8 Cl 0.7730(9) 0.5998(6) 0.5089(5) 0.350 Uiso 1 1 d D . .
Cl9 Cl 0.6957(9) 0.6632(6) 0.6001(5) 0.350 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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C15 93.0(2) . . ?
C1 Ir1 N3 88.99(19) . . ?
C15 Ir1 N3 79.0(2) . . ?
C1 Ir1 N1 78.96(19) . . ?
C15 Ir1 N1 169.79(19) . . ?
N3 Ir1 N1 94.36(17) . . ?
C1 Ir1 P1 93.40(15) . . ?
C15 Ir1 P1 97.34(16) . . ?
N3 Ir1 P1 175.78(13) . . ?
N1 Ir1 P1 89.51(12) . . ?
C1 Ir1 Cl1 167.40(15) . . ?
C15 Ir1 Cl1 92.82(15) . . ?
N3 Ir1 Cl1 81.17(12) . . ?
N1 Ir1 Cl1 93.86(12) . . ?
P1 Ir1 Cl1 96.92(5) . . ?
C39 P1 C45 101.6(2) . . ?
C39 P1 C29 103.4(3) . . ?
C45 P1 C29 104.3(2) . . ?
C39 P1 Ir1 115.66(18) . . ?
C45 P1 Ir1 116.25(18) . . ?
C29 P1 Ir1 113.91(18) . . ?
C7 N1 C14 119.3(5) . . ?
C7 N1 Ir1 113.9(3) . . ?
C14 N1 Ir1 126.6(4) . . ?
C14 N2 C13 116.5(5) . . ?
C21 N3 C28 119.7(5) . . ?
C21 N3 Ir1 114.7(4) . . ?
C28 N3 Ir1 125.2(4) . . ?
C28 N4 C27 116.1(5) . . ?
C2 C1 C6 117.1(5) . . ?
C2 C1 Ir1 127.1(4) . . ?
C6 C1 Ir1 115.3(4) . . ?
C3 C2 C1 120.2(5) . . ?
F1 C3 C2 117.8(5) . . ?
F1 C3 C4 118.6(5) . . ?
C2 C3 C4 123.6(5) . . ?
C5 C4 C3 116.9(5) . . ?
C4 C5 C6 121.7(5) . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 C7 123.7(5) . . ?
C1 C6 C7 115.5(5) . . ?
N1 C7 C8 118.6(5) . . ?
N1 C7 C6 114.1(5) . . ?
C8 C7 C6 127.3(5) . . ?
C13 C8 C9 117.7(5) . . ?
C13 C8 C7 116.6(5) . . ?
C9 C8 C7 125.7(5) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 120.1(6) . . ?
C12 C11 C10 120.9(6) . . ?
C11 C12 C13 119.4(5) . . ?
N2 C13 C12 117.8(5) . . ?
N2 C13 C8 121.9(5) . . ?
C12 C13 C8 120.4(5) . . ?
N2 C14 N1 125.9(5) . . ?
C16 C15 C20 116.3(5) . . ?
C16 C15 Ir1 128.6(4) . . ?
C20 C15 Ir1 114.5(4) . . ?
C17 C16 C15 120.5(5) . . ?
F2 C17 C18 118.2(5) . . ?
F2 C17 C16 117.9(5) . . ?
C18 C17 C16 123.9(6) . . ?
C19 C18 C17 117.0(6) . . ?
C18 C19 C20 120.6(6) . . ?
C15 C20 C19 121.4(5) . . ?
C15 C20 C21 115.5(5) . . ?
C19 C20 C21 122.2(5) . . ?
N3 C21 C22 117.7(5) . . ?
N3 C21 C20 113.7(5) . . ?
C22 C21 C20 128.6(5) . . ?
C27 C22 C23 118.0(5) . . ?
C27 C22 C21 117.4(5) . . ?
C23 C22 C21 124.5(6) . . ?
C24 C23 C22 120.6(7) . . ?
C23 C24 C25 120.0(6) . . ?
C26 C25 C24 121.3(6) . . ?
C25 C26 C27 119.5(7) . . ?
N4 C27 C26 118.0(6) . . ?
N4 C27 C22 121.8(5) . . ?
C26 C27 C22 120.1(6) . . ?
N4 C28 N3 126.1(5) . . ?
C30 C29 C38 119.5(5) . . ?
C30 C29 P1 119.4(5) . . ?
C38 C29 P1 121.0(4) . . ?
C29 C30 C31 120.9(6) . . ?
C32 C31 C30 120.1(6) . . ?
C31 C32 C33 121.5(6) . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 C38 120.1(6) . . ?
C32 C33 C38 119.2(6) . . ?
C35 C34 C33 120.7(6) . . ?
C34 C35 C36 119.8(6) . . ?
C37 C36 C35 120.3(6) . . ?
C36 C37 C38 122.1(6) . . ?
C37 C38 C33 117.0(5) . . ?
C37 C38 C29 124.2(5) . . ?
C33 C38 C29 118.7(5) . . ?
C40 C39 C44 119.2(5) . . ?
C40 C39 P1 120.9(4) . . ?
C44 C39 P1 119.9(4) . . ?
C41 C40 C39 120.3(6) . . ?
C42 C41 C40 120.5(6) . . ?
C41 C42 C43 119.7(6) . . ?
C42 C43 C44 120.6(6) . . ?
C43 C44 C39 119.7(5) . . ?
C50 C45 C46 117.9(5) . . ?
C50 C45 P1 121.0(4) . . ?
C46 C45 P1 121.0(4) . . ?
C47 C46 C45 121.2(6) . . ?
C46 C47 C48 120.2(6) . . ?
C49 C48 C47 119.3(5) . . ?
C48 C49 C50 121.2(6) . . ?
C49 C50 C45 120.3(5) . . ?
C51 Ir2 C65 95.1(2) . . ?
C51 Ir2 N7 90.10(19) . . ?
C65 Ir2 N7 79.2(2) . . ?
C51 Ir2 N5 78.18(19) . . ?
C65 Ir2 N5 168.92(19) . . ?
N7 Ir2 N5 91.84(17) . . ?
C51 Ir2 P2 95.20(15) . . ?
C65 Ir2 P2 97.93(16) . . ?
N7 Ir2 P2 174.21(12) . . ?
N5 Ir2 P2 91.53(12) . . ?
C51 Ir2 Cl2 168.57(16) . . ?
C65 Ir2 Cl2 91.58(15) . . ?
N7 Ir2 Cl2 82.07(12) . . ?
N5 Ir2 Cl2 93.69(12) . . ?
P2 Ir2 Cl2 93.01(5) . . ?
C89 P2 C79 104.2(3) . . ?
C89 P2 C95 100.4(3) . . ?
C79 P2 C95 103.5(3) . . ?
C89 P2 Ir2 116.42(18) . . ?
C79 P2 Ir2 112.30(19) . . ?
C95 P2 Ir2 118.1(2) . . ?
C57 N5 C64 118.5(5) . . ?
C57 N5 Ir2 115.7(4) . . ?
C64 N5 Ir2 125.8(4) . . ?
C64 N6 C63 115.8(5) . . ?
C71 N7 C78 119.6(5) . . ?
C71 N7 Ir2 113.4(3) . . ?
C78 N7 Ir2 125.8(4) . . ?
C78 N8 C77 115.7(5) . . ?
C52 C51 C56 117.5(5) . . ?
C52 C51 Ir2 126.0(4) . . ?
C56 C51 Ir2 116.2(4) . . ?
C53 C52 C51 119.9(5) . . ?
F3 C53 C52 118.2(5) . . ?
F3 C53 C54 118.3(5) . . ?
C52 C53 C54 123.5(5) . . ?
C55 C54 C53 117.6(5) . . ?
C54 C55 C56 121.3(5) . . ?
C55 C56 C51 120.1(5) . . ?
C55 C56 C57 124.1(5) . . ?
C51 C56 C57 115.2(5) . . ?
N5 C57 C58 118.3(5) . . ?
N5 C57 C56 113.1(5) . . ?
C58 C57 C56 128.6(5) . . ?
C59 C58 C63 117.5(5) . . ?
C59 C58 C57 125.6(5) . . ?
C63 C58 C57 116.9(5) . . ?
C60 C59 C58 121.0(6) . . ?
C59 C60 C61 120.6(6) . . ?
C62 C61 C60 120.5(6) . . ?
C61 C62 C63 120.6(6) . . ?
N6 C63 C62 118.4(5) . . ?
N6 C63 C58 121.8(5) . . ?
C62 C63 C58 119.8(5) . . ?
N6 C64 N5 127.1(5) . . ?
C66 C65 C70 116.0(5) . . ?
C66 C65 Ir2 130.1(4) . . ?
C70 C65 Ir2 113.5(4) . . ?
C67 C66 C65 120.5(5) . . ?
F4 C67 C66 118.0(5) . . ?
F4 C67 C68 118.4(5) . . ?
C66 C67 C68 123.5(5) . . ?
C69 C68 C67 117.1(5) . . ?
C68 C69 C70 121.6(5) . . ?
C69 C70 C65 121.2(5) . . ?
C69 C70 C71 123.2(5) . . ?
C65 C70 C71 114.8(5) . . ?
N7 C71 C72 118.3(5) . . ?
N7 C71 C70 114.4(5) . . ?
C72 C71 C70 127.3(5) . . ?
C77 C72 C73 118.5(5) . . ?
C77 C72 C71 116.8(5) . . ?
C73 C72 C71 124.6(5) . . ?
C74 C73 C72 120.3(6) . . ?
C73 C74 C75 120.8(6) . . ?
C76 C75 C74 120.8(6) . . ?
C75 C76 C77 119.7(6) . . ?
N8 C77 C72 121.7(5) . . ?
N8 C77 C76 118.5(5) . . ?
C72 C77 C76 119.8(5) . . ?
N8 C78 N7 126.3(5) . . ?
C80 C79 C88 118.6(5) . . ?
C80 C79 P2 118.6(5) . . ?
C88 C79 P2 122.6(4) . . ?
C79 C80 C81 122.1(6) . . ?
C82 C81 C80 120.4(6) . . ?
C81 C82 C83 120.0(6) . . ?
C82 C83 C88 120.9(6) . . ?
C82 C83 C84 120.1(6) . . ?
C88 C83 C84 119.0(6) . . ?
C85 C84 C83 121.4(6) . . ?
C84 C85 C86 119.3(6) . . ?
C87 C86 C85 121.4(6) . . ?
C86 C87 C88 120.3(5) . . ?
C87 C88 C83 118.4(6) . . ?
C87 C88 C79 123.7(5) . . ?
C83 C88 C79 117.9(5) . . ?
C90 C89 C94 118.9(5) . . ?
C90 C89 P2 120.6(4) . . ?
C94 C89 P2 120.3(4) . . ?
C89 C90 C91 120.7(5) . . ?
C92 C91 C90 120.2(6) . . ?
C91 C92 C93 119.4(5) . . ?
C94 C93 C92 120.8(5) . . ?
C93 C94 C89 119.9(5) . . ?
C100 C95 C96 117.6(5) . . ?
C100 C95 P2 121.5(5) . . ?
C96 C95 P2 120.9(5) . . ?
C97 C96 C95 120.8(6) . . ?
C98 C97 C96 121.2(7) . . ?
C97 C98 C99 119.2(7) . . ?
C98 C99 C100 120.5(7) . . ?
C95 C100 C99 120.6(6) . . ?
C101 Ir3 C115 93.3(2) . . ?
C101 Ir3 N11 91.48(19) . . ?
C115 Ir3 N11 79.1(2) . . ?
C101 Ir3 N9 78.14(18) . . ?
C115 Ir3 N9 168.2(2) . . ?
N11 Ir3 N9 92.86(18) . . ?
C101 Ir3 P3 92.53(15) . . ?
C115 Ir3 P3 98.23(17) . . ?
N11 Ir3 P3 175.32(13) . . ?
N9 Ir3 P3 90.32(12) . . ?
C101 Ir3 Cl3 168.34(14) . . ?
C115 Ir3 Cl3 93.26(15) . . ?
N11 Ir3 Cl3 80.34(13) . . ?
N9 Ir3 Cl3 93.88(12) . . ?
P3 Ir3 Cl3 96.03(5) . . ?
C139 P3 C145 100.7(3) . . ?
C139 P3 C129 103.9(3) . . ?
C145 P3 C129 104.3(3) . . ?
C139 P3 Ir3 116.3(2) . . ?
C145 P3 Ir3 117.66(19) . . ?
C129 P3 Ir3 112.17(18) . . ?
C107 N9 C114 118.7(4) . . ?
C107 N9 Ir3 115.6(3) . . ?
C114 N9 Ir3 125.7(4) . . ?
C114 N10 C113 115.9(5) . . ?
C121 N11 C128 118.7(5) . . ?
C121 N11 Ir3 115.5(4) . . ?
C128 N11 Ir3 124.8(4) . . ?
C128 N12 C127 115.6(6) . . ?
C102 C101 C106 117.7(5) . . ?
C102 C101 Ir3 126.1(4) . . ?
C106 C101 Ir3 116.0(4) . . ?
C103 C102 C101 119.6(5) . . ?
F5 C103 C102 119.0(5) . . ?
F5 C103 C104 117.1(5) . . ?
C102 C103 C104 123.9(5) . . ?
C105 C104 C103 117.4(5) . . ?
C104 C105 C106 121.3(5) . . ?
C105 C106 C101 120.1(5) . . ?
C105 C106 C107 123.9(5) . . ?
C101 C106 C107 115.7(5) . . ?
N9 C107 C108 119.0(5) . . ?
N9 C107 C106 112.8(4) . . ?
C108 C107 C106 128.1(5) . . ?
C107 C108 C113 115.9(5) . . ?
C107 C108 C109 125.5(5) . . ?
C113 C108 C109 118.5(5) . . ?
C110 C109 C108 120.3(6) . . ?
C109 C110 C111 120.6(6) . . ?
C112 C111 C110 120.8(6) . . ?
C111 C112 C113 119.9(6) . . ?
N10 C113 C112 118.0(5) . . ?
N10 C113 C108 122.4(5) . . ?
C112 C113 C108 119.6(5) . . ?
N10 C114 N9 126.7(5) . . ?
C116 C115 C120 115.8(5) . . ?
C116 C115 Ir3 129.7(5) . . ?
C120 C115 Ir3 113.9(4) . . ?
C117 C116 C115 120.2(7) . . ?
C118 C117 C116 124.9(7) . . ?
C118 C117 F6 118.0(6) . . ?
C116 C117 F6 117.1(7) . . ?
C117 C118 C119 117.2(6) . . ?
C118 C119 C120 120.8(7) . . ?
C119 C120 C115 120.8(6) . . ?
C119 C120 C121 123.2(6) . . ?
C115 C120 C121 115.5(5) . . ?
N11 C121 C122 118.7(6) . . ?
N11 C121 C120 113.1(5) . . ?
C122 C121 C120 128.2(6) . . ?
C123 C122 C127 118.1(6) . . ?
C123 C122 C121 125.5(7) . . ?
C127 C122 C121 116.4(6) . . ?
C124 C123 C122 120.8(8) . . ?
C123 C124 C125 120.9(8) . . ?
C126 C125 C124 120.4(8) . . ?
C125 C126 C127 120.0(9) . . ?
N12 C127 C122 122.6(6) . . ?
N12 C127 C126 117.8(7) . . ?
C122 C127 C126 119.6(7) . . ?
N12 C128 N11 127.3(6) . . ?
C130 C129 C138 118.5(5) . . ?
C130 C129 P3 120.3(4) . . ?
C138 C129 P3 121.0(4) . . ?
C129 C130 C131 122.3(6) . . ?
C132 C131 C130 120.3(6) . . ?
C131 C132 C133 120.2(6) . . ?
C132 C133 C134 120.9(6) . . ?
C132 C133 C138 119.9(6) . . ?
C134 C133 C138 119.1(6) . . ?
C135 C134 C133 121.5(6) . . ?
C134 C135 C136 119.9(6) . . ?
C137 C136 C135 120.1(6) . . ?
C136 C137 C138 122.5(6) . . ?
C137 C138 C133 116.8(5) . . ?
C137 C138 C129 124.4(6) . . ?
C133 C138 C129 118.8(5) . . ?
C140 C139 C144 119.2(6) . . ?
C140 C139 P3 120.7(5) . . ?
C144 C139 P3 120.0(5) . . ?
C139 C140 C141 119.7(6) . . ?
C142 C141 C140 119.7(7) . . ?
C143 C142 C141 121.0(7) . . ?
C142 C143 C144 120.1(7) . . ?
C143 C144 C139 120.2(7) . . ?
C146 C145 C150 117.6(5) . . ?
C146 C145 P3 120.7(5) . . ?
C150 C145 P3 121.6(4) . . ?
C145 C146 C147 120.5(6) . . ?
C148 C147 C146 121.1(6) . . ?
C147 C148 C149 119.4(6) . . ?
C150 C149 C148 120.3(6) . . ?
C149 C150 C145 121.0(6) . . ?
Cl5 C151 Cl4 115.7(8) . . ?
Cl7 C152 Cl6 104.5(9) . . ?
Cl9 C153 Cl8 100.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.001(5) . ?
Ir1 C15 2.020(5) . ?
Ir1 N3 2.092(4) . ?
Ir1 N1 2.148(4) . ?
Ir1 P1 2.3039(14) . ?
Ir1 Cl1 2.4653(13) . ?
P1 C39 1.816(6) . ?
P1 C45 1.836(6) . ?
P1 C29 1.844(5) . ?
N1 C7 1.339(7) . ?
N1 C14 1.362(7) . ?
N2 C14 1.288(7) . ?
N2 C13 1.376(7) . ?
N3 C21 1.343(7) . ?
N3 C28 1.357(7) . ?
N4 C28 1.303(7) . ?
N4 C27 1.370(8) . ?
C1 C2 1.386(7) . ?
C1 C6 1.429(7) . ?
C2 C3 1.376(8) . ?
C3 F1 1.358(6) . ?
C3 C4 1.385(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.394(7) . ?
C6 C7 1.459(7) . ?
C7 C8 1.425(7) . ?
C8 C13 1.407(7) . ?
C8 C9 1.413(7) . ?
C9 C10 1.363(8) . ?
C10 C11 1.390(8) . ?
C11 C12 1.371(8) . ?
C12 C13 1.402(8) . ?
C15 C16 1.397(8) . ?
C15 C20 1.406(8) . ?
C16 C17 1.371(8) . ?
C17 F2 1.359(7) . ?
C17 C18 1.375(9) . ?
C18 C19 1.371(9) . ?
C19 C20 1.414(8) . ?
C20 C21 1.454(8) . ?
C21 C22 1.426(8) . ?
C22 C27 1.409(8) . ?
C22 C23 1.420(8) . ?
C23 C24 1.361(9) . ?
C24 C25 1.394(11) . ?
C25 C26 1.361(10) . ?
C26 C27 1.402(8) . ?
C29 C30 1.371(8) . ?
C29 C38 1.435(8) . ?
C30 C31 1.428(8) . ?
C31 C32 1.345(9) . ?
C32 C33 1.411(9) . ?
C33 C34 1.400(9) . ?
C33 C38 1.429(8) . ?
C34 C35 1.362(10) . ?
C35 C36 1.408(9) . ?
C36 C37 1.356(8) . ?
C37 C38 1.406(8) . ?
C39 C40 1.388(8) . ?
C39 C44 1.400(7) . ?
C40 C41 1.382(8) . ?
C41 C42 1.379(9) . ?
C42 C43 1.381(9) . ?
C43 C44 1.383(8) . ?
C45 C50 1.400(8) . ?
C45 C46 1.398(8) . ?
C46 C47 1.377(8) . ?
C47 C48 1.393(9) . ?
C48 C49 1.369(8) . ?
C49 C50 1.385(8) . ?
Ir2 C51 2.006(5) . ?
Ir2 C65 2.024(5) . ?
Ir2 N7 2.092(4) . ?
Ir2 N5 2.127(4) . ?
Ir2 P2 2.2937(14) . ?
Ir2 Cl2 2.4596(13) . ?
P2 C89 1.827(5) . ?
P2 C79 1.842(6) . ?
P2 C95 1.844(6) . ?
N5 C57 1.346(6) . ?
N5 C64 1.362(7) . ?
N6 C64 1.293(7) . ?
N6 C63 1.364(7) . ?
N7 C71 1.327(7) . ?
N7 C78 1.352(7) . ?
N8 C78 1.298(7) . ?
N8 C77 1.373(7) . ?
C51 C52 1.401(8) . ?
C51 C56 1.423(7) . ?
C52 C53 1.371(8) . ?
C53 F3 1.353(7) . ?
C53 C54 1.382(8) . ?
C54 C55 1.371(8) . ?
C55 C56 1.405(7) . ?
C56 C57 1.466(8) . ?
C57 C58 1.420(7) . ?
C58 C59 1.424(8) . ?
C58 C63 1.427(8) . ?
C59 C60 1.362(9) . ?
C60 C61 1.400(10) . ?
C61 C62 1.362(9) . ?
C62 C63 1.406(8) . ?
C65 C66 1.402(8) . ?
C65 C70 1.421(7) . ?
C66 C67 1.377(8) . ?
C67 F4 1.353(6) . ?
C67 C68 1.375(8) . ?
C68 C69 1.369(8) . ?
C69 C70 1.393(8) . ?
C70 C71 1.455(8) . ?
C71 C72 1.424(7) . ?
C72 C77 1.411(8) . ?
C72 C73 1.419(8) . ?
C73 C74 1.361(8) . ?
C74 C75 1.399(9) . ?
C75 C76 1.362(9) . ?
C76 C77 1.417(8) . ?
C79 C80 1.379(8) . ?
C79 C88 1.446(8) . ?
C80 C81 1.401(8) . ?
C81 C82 1.358(9) . ?
C82 C83 1.408(8) . ?
C83 C88 1.419(8) . ?
C83 C84 1.426(9) . ?
C84 C85 1.354(9) . ?
C85 C86 1.406(9) . ?
C86 C87 1.372(8) . ?
C87 C88 1.416(8) . ?
C89 C90 1.382(8) . ?
C89 C94 1.389(8) . ?
C90 C91 1.388(8) . ?
C91 C92 1.368(8) . ?
C92 C93 1.383(8) . ?
C93 C94 1.382(8) . ?
C95 C100 1.388(8) . ?
C95 C96 1.392(8) . ?
C96 C97 1.369(9) . ?
C97 C98 1.365(11) . ?
C98 C99 1.370(10) . ?
C99 C100 1.386(9) . ?
Ir3 C101 2.011(5) . ?
Ir3 C115 2.024(5) . ?
Ir3 N11 2.085(5) . ?
Ir3 N9 2.136(4) . ?
Ir3 P3 2.3074(15) . ?
Ir3 Cl3 2.4706(13) . ?
P3 C139 1.819(6) . ?
P3 C145 1.835(6) . ?
P3 C129 1.839(6) . ?
N9 C107 1.348(6) . ?
N9 C114 1.360(7) . ?
N10 C114 1.290(7) . ?
N10 C113 1.371(7) . ?
N11 C121 1.339(7) . ?
N11 C128 1.361(7) . ?
N12 C128 1.283(8) . ?
N12 C127 1.373(9) . ?
C101 C102 1.403(7) . ?
C101 C106 1.423(7) . ?
C102 C103 1.361(7) . ?
C103 F5 1.356(6) . ?
C103 C104 1.379(8) . ?
C104 C105 1.379(8) . ?
C105 C106 1.395(7) . ?
C106 C107 1.465(7) . ?
C107 C108 1.421(7) . ?
C108 C113 1.424(8) . ?
C108 C109 1.423(8) . ?
C109 C110 1.361(8) . ?
C110 C111 1.411(9) . ?
C111 C112 1.365(9) . ?
C112 C113 1.413(8) . ?
C115 C116 1.406(8) . ?
C115 C120 1.423(8) . ?
C116 C117 1.365(9) . ?
C117 C118 1.352(11) . ?
C117 F6 1.368(8) . ?
C118 C119 1.372(11) . ?
C119 C120 1.415(8) . ?
C120 C121 1.453(9) . ?
C121 C122 1.431(8) . ?
C122 C123 1.408(9) . ?
C122 C127 1.406(10) . ?
C123 C124 1.357(11) . ?
C124 C125 1.390(13) . ?
C125 C126 1.351(12) . ?
C126 C127 1.421(9) . ?
C129 C130 1.370(8) . ?
C129 C138 1.431(8) . ?
C130 C131 1.405(8) . ?
C131 C132 1.351(9) . ?
C132 C133 1.412(8) . ?
C133 C134 1.419(9) . ?
C133 C138 1.425(8) . ?
C134 C135 1.347(9) . ?
C135 C136 1.395(9) . ?
C136 C137 1.363(9) . ?
C137 C138 1.407(8) . ?
C139 C140 1.388(9) . ?
C139 C144 1.406(9) . ?
C140 C141 1.410(9) . ?
C141 C142 1.382(11) . ?
C142 C143 1.363(11) . ?
C143 C144 1.390(9) . ?
C145 C146 1.387(8) . ?
C145 C150 1.408(8) . ?
C146 C147 1.397(9) . ?
C147 C148 1.361(9) . ?
C148 C149 1.385(9) . ?
C149 C150 1.380(8) . ?
C151 Cl5 1.691(11) . ?
C151 Cl4 1.721(14) . ?
C152 Cl7 1.667(18) . ?
C152 Cl6 1.91(2) . ?
C153 Cl9 1.832(17) . ?
C153 Cl8 1.847(17) . ?
