#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335533.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_4335533
loop_
_publ_author_name
'Loïc Donato'
'Catherine E. McCusker'
'Felix N. Castellano'
'Eli Zysman-Colman'
_publ_section_title
;
 Mono- and Dinuclear Cationic Iridium(III) Complexes Bearing a
 2,5-Dipyridylpyrazine (2,5-dpp) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8495
_journal_page_last               8504
_journal_paper_doi               10.1021/ic400478d
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H72 F12 Ir2 N8 P2'
_chemical_formula_sum            'C62 H48 F12 Ir2 N10 P2'
_chemical_formula_weight         1607.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-09-12T11:44:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.3300(10)
_cell_angle_beta                 90.0170(10)
_cell_angle_gamma                90.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2607(2)
_cell_length_b                   14.4336(3)
_cell_length_c                   20.5151(4)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      69.6867
_cell_measurement_theta_min      4.4992
_cell_measurement_wavelength     1.54186
_cell_volume                     3269.39(11)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.796262E-1
_diffrn_orient_matrix_UB_12      0.612773E-2
_diffrn_orient_matrix_UB_13      -0.203249E-1
_diffrn_orient_matrix_UB_21      -0.29354E-1
_diffrn_orient_matrix_UB_22      -0.55422E-1
_diffrn_orient_matrix_UB_23      0.179352E-1
_diffrn_orient_matrix_UB_31      -0.261592E-1
_diffrn_orient_matrix_UB_32      0.434009E-1
_diffrn_orient_matrix_UB_33      0.416731E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15790
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         2.2
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.923
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.361
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         11660
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+61.1916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.22
_reflns_number_gt                9957
_reflns_number_total             11660
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400478d_si_002_2.cif
_cod_data_source_block           cu_colman_ld_4_9_12_0m
_cod_database_code               4335533
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
C1 C 0.4828(9) 0.0305(7) 0.5652(5) 0.031(2) Uani 1 1 d .
H1 H 0.4709 0.0537 0.6114 0.037 Uiso 1 1 calc R
C2 C 0.5040(9) 0.0943(7) 0.5240(5) 0.027(2) Uani 1 1 d .
C3 C 0.5077(9) 0.1973(8) 0.5479(5) 0.030(2) Uani 1 1 d .
C4 C 0.4766(9) 0.2422(8) 0.6116(6) 0.034(2) Uani 1 1 d .
H4 H 0.4527 0.2061 0.6433 0.041 Uiso 1 1 calc R
C5 C 0.4805(11) 0.3388(8) 0.6288(6) 0.040(3) Uani 1 1 d .
H5 H 0.4574 0.3706 0.672 0.048 Uiso 1 1 calc R
C6 C 0.5187(13) 0.3889(9) 0.5819(7) 0.050(3) Uani 1 1 d .
H6 H 0.5251 0.4557 0.5929 0.06 Uiso 1 1 calc R
C7 C 0.5471(13) 0.3415(8) 0.5195(7) 0.049(3) Uani 1 1 d .
H7 H 0.5714 0.3767 0.4872 0.059 Uiso 1 1 calc R
C8 C 0.6405(19) 0.2740(11) 0.3650(8) 0.0698(12) Uani 1 1 d .
C9 C 0.7572(19) 0.3084(11) 0.3650(8) 0.0698(12) Uani 1 1 d .
H9 H 0.8194 0.2772 0.3834 0.084 Uiso 1 1 calc R
C10 C 0.7827(19) 0.3868(11) 0.3385(8) 0.0698(12) Uani 1 1 d .
H10 H 0.8615 0.4106 0.3401 0.084 Uiso 1 1 calc R
C11 C 0.7020(18) 0.4267(11) 0.3122(8) 0.0698(12) Uani 1 1 d .
H11 H 0.7245 0.4798 0.2941 0.084 Uiso 1 1 calc R
C12 C 0.5796(19) 0.4002(11) 0.3068(8) 0.0698(12) Uani 1 1 d .
H12 H 0.5231 0.4329 0.2854 0.084 Uiso 1 1 calc R
C13 C 0.5469(19) 0.3200(11) 0.3363(8) 0.0698(12) Uani 1 1 d .
C14 C 0.4269(19) 0.2814(11) 0.3396(8) 0.0698(12) Uani 1 1 d .
C15 C 0.3213(18) 0.3110(11) 0.3121(8) 0.0698(12) Uani 1 1 d .
H15 H 0.3243 0.3619 0.2889 0.084 Uiso 1 1 calc R
C16 C 0.2245(19) 0.2715(11) 0.3178(8) 0.0698(12) Uani 1 1 d .
H16 H 0.156 0.2936 0.2986 0.084 Uiso 1 1 calc R
C17 C 0.2105(19) 0.1921(11) 0.3530(8) 0.0698(12) Uani 1 1 d .
H17 H 0.137 0.1616 0.3574 0.084 Uiso 1 1 calc R
C18 C 0.3216(18) 0.1659(11) 0.3800(8) 0.0698(12) Uani 1 1 d .
H18 H 0.3222 0.1162 0.4043 0.084 Uiso 1 1 calc R
C19 C 0.6161(18) 0.0770(11) 0.3182(8) 0.0698(12) Uani 1 1 d .
C20 C 0.5419(19) 0.0496(11) 0.2636(8) 0.0698(12) Uani 1 1 d .
H20 H 0.4649 0.0767 0.2641 0.084 Uiso 1 1 calc R
C21 C 0.5771(18) -0.0159(11) 0.2084(8) 0.0698(12) Uani 1 1 d .
H21 H 0.5246 -0.0335 0.1717 0.084 Uiso 1 1 calc R
C22 C 0.6883(18) -0.0555(11) 0.2068(8) 0.0698(12) Uani 1 1 d .
H22 H 0.713 -0.0997 0.1686 0.084 Uiso 1 1 calc R
C23 C 0.7640(19) -0.0319(11) 0.2601(8) 0.0698(12) Uani 1 1 d .
H23 H 0.8391 -0.062 0.2596 0.084 Uiso 1 1 calc R
C24 C 0.7303(13) 0.0360(12) 0.3145(8) 0.0593(12) Uani 1 1 d .
C25 C 0.8030(13) 0.0644(12) 0.3727(7) 0.0593(12) Uani 1 1 d .
C26 C 0.9222(13) 0.0377(12) 0.3800(8) 0.0593(12) Uani 1 1 d .
H26 H 0.9613 -0.0039 0.3449 0.071 Uiso 1 1 calc R
C27 C 0.9807(13) 0.0721(12) 0.4379(7) 0.0593(12) Uani 1 1 d .
H27 H 1.0625 0.0584 0.4419 0.071 Uiso 1 1 calc R
C28 C 0.9208(13) 0.1274(12) 0.4912(8) 0.0593(12) Uani 1 1 d .
H28 H 0.9586 0.1452 0.5332 0.071 Uiso 1 1 calc R
C29 C 0.8063(13) 0.1560(12) 0.4824(8) 0.0593(12) Uani 1 1 d .
H29 H 0.7669 0.1975 0.5174 0.071 Uiso 1 1 calc R
C30 C 0.9818(9) 0.4698(7) 0.9347(5) 0.030(2) Uani 1 1 d .
H30 H 0.9694 0.4469 0.8886 0.036 Uiso 1 1 calc R
C31 C 1.0042(9) 0.4049(7) 0.9757(5) 0.028(2) Uani 1 1 d .
C32 C 1.0073(9) 0.3032(7) 0.9521(5) 0.031(2) Uani 1 1 d .
C33 C 0.9762(9) 0.2575(8) 0.8881(5) 0.033(2) Uani 1 1 d .
H33 H 0.9518 0.2931 0.8561 0.04 Uiso 1 1 calc R
C34 C 0.9811(11) 0.1614(9) 0.8717(6) 0.041(3) Uani 1 1 d .
H34 H 0.9597 0.1294 0.8282 0.049 Uiso 1 1 calc R
C35 C 1.0175(13) 0.1109(9) 0.9185(7) 0.050(3) Uani 1 1 d .
H35 H 1.0221 0.0439 0.9077 0.06 Uiso 1 1 calc R
C36 C 1.0472(13) 0.1592(9) 0.9816(7) 0.049(3) Uani 1 1 d .
H36 H 1.0721 0.1243 1.014 0.058 Uiso 1 1 calc R
C37 C 1.1165(16) 0.4226(12) 1.1815(8) 0.0654(10) Uani 1 1 d .
C38 C 1.0408(16) 0.4501(12) 1.2363(8) 0.0654(10) Uani 1 1 d .
H38 H 0.9635 0.4235 1.2357 0.078 Uiso 1 1 calc R
C39 C 1.0783(16) 0.5168(12) 1.2918(8) 0.0654(10) Uani 1 1 d .
H39 H 1.0261 0.5353 1.3284 0.078 Uiso 1 1 calc R
C40 C 1.1895(16) 0.5552(12) 1.2935(8) 0.0654(10) Uani 1 1 d .
H40 H 1.2152 0.5987 1.3319 0.078 Uiso 1 1 calc R
C41 C 1.2643(16) 0.5310(12) 1.2399(8) 0.0654(10) Uani 1 1 d .
H41 H 1.3397 0.5607 1.2406 0.078 Uiso 1 1 calc R
C42 C 1.2313(16) 0.4643(12) 1.1852(8) 0.0654(10) Uani 1 1 d .
C43 C 1.3024(16) 0.4357(12) 1.1274(8) 0.0654(10) Uani 1 1 d .
C44 C 1.4226(16) 0.4614(12) 1.1186(8) 0.0654(10) Uani 1 1 d .
H44 H 1.4615 0.5046 1.1529 0.078 Uiso 1 1 calc R
C45 C 1.4818(16) 0.4253(12) 1.0625(8) 0.0654(10) Uani 1 1 d .
H45 H 1.5645 0.4367 1.0595 0.078 Uiso 1 1 calc R
C46 C 1.4227(16) 0.3716(12) 1.0092(8) 0.0654(10) Uani 1 1 d .
H46 H 1.4617 0.3529 0.9676 0.078 Uiso 1 1 calc R
C47 C 1.3064(16) 0.3452(12) 1.0167(8) 0.0654(10) Uani 1 1 d .
H47 H 1.2662 0.3066 0.9806 0.078 Uiso 1 1 calc R
C48 C 1.1386(16) 0.2262(12) 1.1359(8) 0.0654(10) Uani 1 1 d .
C49 C 1.2557(16) 0.1917(12) 1.1358(8) 0.0654(10) Uani 1 1 d .
H49 H 1.3171 0.2229 1.1168 0.078 Uiso 1 1 calc R
C50 C 1.2833(17) 0.1141(12) 1.1624(8) 0.0654(10) Uani 1 1 d .
H50 H 1.3628 0.0919 1.1619 0.078 Uiso 1 1 calc R
C51 C 1.2028(16) 0.0736(12) 1.1870(8) 0.0654(10) Uani 1 1 d .
H51 H 1.2248 0.0198 1.2045 0.078 Uiso 1 1 calc R
C52 C 1.0852(16) 0.0984(12) 1.1915(8) 0.0654(10) Uani 1 1 d .
H52 H 1.0298 0.0636 1.2121 0.078 Uiso 1 1 calc R
C53 C 1.0463(18) 0.1803(12) 1.1638(7) 0.0675(16) Uani 1 1 d .
C54 C 0.9250(18) 0.2183(12) 1.1606(7) 0.0675(16) Uani 1 1 d .
C55 C 0.8205(18) 0.1885(12) 1.1872(7) 0.0675(16) Uani 1 1 d .
H55 H 0.8235 0.1376 1.2103 0.081 Uiso 1 1 calc R
C56 C 0.7221(18) 0.2282(12) 1.1810(7) 0.0675(16) Uani 1 1 d .
H56 H 0.6526 0.206 1.1993 0.081 Uiso 1 1 calc R
C57 C 0.7127(18) 0.3057(11) 1.1471(7) 0.0675(16) Uani 1 1 d .
H57 H 0.6391 0.336 1.1427 0.081 Uiso 1 1 calc R
C58 C 0.8204(17) 0.3346(12) 1.1204(7) 0.0675(16) Uani 1 1 d .
H58 H 0.8195 0.3851 1.0968 0.081 Uiso 1 1 calc R
F1 F 0.7503(18) 0.2186(10) 0.6429(8) 0.145(7) Uani 1 1 d .
F2 F 0.8530(14) 0.0649(11) 0.7016(12) 0.159(8) Uani 1 1 d .
F3 F 0.6792(17) 0.1096(15) 0.7143(11) 0.208(12) Uani 1 1 d .
F4 F 0.744(2) 0.0736(12) 0.6168(8) 0.185(10) Uani 1 1 d .
F5 F 0.9111(14) 0.1642(14) 0.6459(8) 0.143(6) Uani 1 1 d .
F6 F 0.8313(10) 0.2148(9) 0.7427(5) 0.092(3) Uani 1 1 d .
F7 F 0.3316(10) 0.2853(9) 0.7570(5) 0.092(3) Uani 1 1 d .
F8 F 0.246(2) 0.4274(12) 0.8835(8) 0.174(9) Uani 1 1 d .
F9 F 0.3537(13) 0.4343(11) 0.7982(11) 0.154(7) Uani 1 1 d .
F10 F 0.4117(14) 0.3360(15) 0.8549(8) 0.151(7) Uani 1 1 d .
F11 F 0.2505(19) 0.2824(10) 0.8571(8) 0.147(7) Uani 1 1 d .
F12 F 0.1791(16) 0.3890(15) 0.7849(11) 0.203(11) Uani 1 1 d .
Ir1 Ir 0.58092(5) 0.16600(3) 0.40468(2) 0.03613(17) Uani 1 1 d .
Ir2 Ir 1.08084(5) 0.33405(3) 1.09533(2) 0.03641(17) Uani 1 1 d .
N1 N 0.5419(9) 0.2458(7) 0.5018(5) 0.039(2) Uani 1 1 d .
N2 N 0.4789(7) -0.0627(6) 0.5416(4) 0.0279(18) Uani 1 1 d .
N3 N 0.4187(11) 0.2077(10) 0.3720(6) 0.0593(12) Uani 1 1 d .
N4 N 0.7496(11) 0.1254(10) 0.4241(6) 0.0593(12) Uani 1 1 d .
N5 N 1.0417(10) 0.2537(7) 0.9983(5) 0.040(2) Uani 1 1 d .
N6 N 0.9774(7) 0.5636(6) 0.9585(4) 0.0273(17) Uani 1 1 d .
N7 N 1.2486(14) 0.3745(9) 1.0762(6) 0.0675(16) Uani 1 1 d .
N8 N 0.9212(15) 0.2914(10) 1.1283(6) 0.0675(16) Uani 1 1 d .
P1 P 0.7844(4) 0.1439(3) 0.6817(2) 0.0660(11) Uani 1 1 d .
P2 P 0.2840(4) 0.3560(3) 0.8180(2) 0.0660(11) Uani 1 1 d .
C59 C 0.8560(18) 0.738(2) 0.3651(15) 0.146(5) Uani 1 1 d D
H59A H 0.9428 0.7415 0.363 0.218 Uiso 1 1 calc R
H59B H 0.8225 0.738 0.321 0.218 Uiso 1 1 calc R
H59C H 0.8331 0.6793 0.3793 0.218 Uiso 1 1 calc R
C60 C 0.8084(19) 0.823(2) 0.4152(16) 0.146(5) Uani 1 1 d D
N9 N 0.7744(16) 0.868(2) 0.4568(13) 0.146(5) Uani 1 1 d .
C61 C 0.3568(18) 0.763(2) 0.1354(15) 0.146(5) Uani 1 1 d D
H61A H 0.4438 0.7632 0.1335 0.218 Uiso 1 1 calc R
H61B H 0.3312 0.7582 0.1803 0.218 Uiso 1 1 calc R
H61C H 0.3258 0.8211 0.1242 0.218 Uiso 1 1 calc R
C62 C 0.3090(19) 0.677(2) 0.0850(16) 0.146(5) Uani 1 1 d D
N10 N 0.2752(16) 0.631(2) 0.0438(13) 0.146(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.771 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 C1 C2 121.7(10) . .
N2 C2 C1 119.9(9) 2_656 .
N2 C2 C3 116.8(9) 2_656 .
C1 C2 C3 123.3(9) . .
N1 C3 C4 121.7(10) . .
N1 C3 C2 114.0(9) . .
C4 C3 C2 124.3(9) . .
C5 C4 C3 120.0(10) . .
C4 C5 C6 118.4(11) . .
C7 C6 C5 119.5(11) . .
N1 C7 C6 122.3(11) . .
C9 C8 C13 119.7(16) . .
C9 C8 Ir1 127.9(13) . .
C13 C8 Ir1 112.4(14) . .
C10 C9 C8 120.8(18) . .
C11 C10 C9 120(2) . .
C10 C11 C12 126.5(18) . .
C11 C12 C13 115.8(17) . .
C8 C13 C12 117.2(18) . .
C8 C13 C14 116.5(15) . .
C12 C13 C14 126.3(17) . .
N3 C14 C15 117.5(17) . .
N3 C14 C13 115.1(16) . .
C15 C14 C13 127.3(16) . .
C16 C15 C14 121.0(17) . .
C15 C16 C17 123.6(19) . .
C18 C17 C16 112.3(18) . .
N3 C18 C17 121.7(16) . .
C20 C19 C24 117.0(14) . .
C20 C19 Ir1 128.5(14) . .
C24 C19 Ir1 114.5(13) . .
C21 C20 C19 121.8(18) . .
C22 C21 C20 119.7(18) . .
C23 C22 C21 120.6(15) . .
C22 C23 C24 119.7(17) . .
C23 C24 C19 121.1(16) . .
C23 C24 C25 123.6(15) . .
C19 C24 C25 115.1(14) . .
N4 C25 C26 118.9(14) . .
N4 C25 C24 115.0(13) . .
C26 C25 C24 126.1(14) . .
C27 C26 C25 119.4(14) . .
C26 C27 C28 120.3(14) . .
C29 C28 C27 119.4(15) . .
N4 C29 C28 120.2(14) . .
N6 C30 C31 122.2(9) . .
N6 C31 C30 119.6(9) 2_767 .
N6 C31 C32 116.6(9) 2_767 .
C30 C31 C32 123.8(9) . .
N5 C32 C33 121.1(10) . .
N5 C32 C31 114.4(9) . .
C33 C32 C31 124.5(10) . .
C34 C33 C32 119.5(10) . .
C33 C34 C35 119.5(11) . .
C34 C35 C36 119.1(11) . .
N5 C36 C35 121.8(11) . .
C38 C37 C42 117.3(15) . .
C38 C37 Ir2 127.9(13) . .
C42 C37 Ir2 114.7(12) . .
C39 C38 C37 120.5(17) . .
C40 C39 C38 120.4(17) . .
C39 C40 C41 120.2(15) . .
C40 C41 C42 120.9(18) . .
C41 C42 C37 120.6(17) . .
C41 C42 C43 124.7(17) . .
C37 C42 C43 114.6(14) . .
N7 C43 C44 117.8(15) . .
N7 C43 C42 115.3(16) . .
C44 C43 C42 126.9(15) . .
C45 C44 C43 120.9(15) . .
C44 C45 C46 120.1(18) . .
C45 C46 C47 119.5(17) . .
N7 C47 C46 120.3(14) . .
C49 C48 C53 119.7(17) . .
C49 C48 Ir2 127.1(14) . .
C53 C48 Ir2 113.1(13) . .
C50 C49 C48 121.8(18) . .
C51 C50 C49 118.9(18) . .
C50 C51 C52 126.6(18) . .
C51 C52 C53 118.7(17) . .
C48 C53 C52 114.4(18) . .
C48 C53 C54 117.0(15) . .
C52 C53 C54 128.6(15) . .
N8 C54 C55 119.5(19) . .
N8 C54 C53 112.6(15) . .
C55 C54 C53 127.9(16) . .
C56 C55 C54 121.2(17) . .
C55 C56 C57 121.7(17) . .
C58 C57 C56 116.0(19) . .
N8 C58 C57 120.2(16) . .
C8 Ir1 C19 89.4(7) . .
C8 Ir1 N4 92.5(7) . .
C19 Ir1 N4 80.3(7) . .
C8 Ir1 N3 82.3(7) . .
C19 Ir1 N3 93.7(7) . .
N4 Ir1 N3 172.1(5) . .
C8 Ir1 N2 172.9(5) . 2_656
C19 Ir1 N2 97.3(5) . 2_656
N4 Ir1 N2 86.3(4) . 2_656
N3 Ir1 N2 99.6(4) . 2_656
C8 Ir1 N1 97.3(5) . .
C19 Ir1 N1 173.1(5) . .
N4 Ir1 N1 97.6(5) . .
N3 Ir1 N1 89.0(4) . .
N2 Ir1 N1 75.9(3) 2_656 .
C37 Ir2 C48 88.9(6) . .
C37 Ir2 N7 80.1(6) . .
C48 Ir2 N7 93.1(7) . .
C37 Ir2 N8 93.7(6) . .
C48 Ir2 N8 80.9(7) . .
N7 Ir2 N8 171.4(5) . .
C37 Ir2 N6 97.7(5) . 2_767
C48 Ir2 N6 173.1(5) . 2_767
N7 Ir2 N6 86.1(5) . 2_767
N8 Ir2 N6 100.7(5) . 2_767
C37 Ir2 N5 173.4(5) . .
C48 Ir2 N5 97.4(5) . .
N7 Ir2 N5 97.7(5) . .
N8 Ir2 N5 89.1(5) . .
N6 Ir2 N5 76.0(3) 2_767 .
C3 N1 C7 118.1(10) . .
C3 N1 Ir1 117.1(7) . .
C7 N1 Ir1 124.8(8) . .
C1 N2 C2 118.4(8) . 2_656
C1 N2 Ir1 125.5(7) . 2_656
C2 N2 Ir1 115.3(7) 2_656 2_656
C18 N3 C14 123.7(16) . .
C18 N3 Ir1 122.6(12) . .
C14 N3 Ir1 113.7(11) . .
C29 N4 C25 121.5(13) . .
C29 N4 Ir1 123.5(10) . .
C25 N4 Ir1 115.0(10) . .
C36 N5 C32 119.0(10) . .
C36 N5 Ir2 124.5(8) . .
C32 N5 Ir2 116.5(7) . .
C30 N6 C31 118.2(8) . 2_767
C30 N6 Ir2 125.3(7) . 2_767
C31 N6 Ir2 115.9(7) 2_767 2_767
C43 N7 C47 120.6(15) . .
C43 N7 Ir2 115.3(12) . .
C47 N7 Ir2 124.1(11) . .
C58 N8 C54 121.4(15) . .
C58 N8 Ir2 122.1(11) . .
C54 N8 Ir2 116.5(14) . .
F3 P1 F2 87.2(14) . .
F3 P1 F1 111.6(14) . .
F2 P1 F1 159.1(13) . .
F3 P1 F6 97.7(9) . .
F2 P1 F6 91.2(9) . .
F1 P1 F6 95.0(7) . .
F3 P1 F4 86.3(11) . .
F2 P1 F4 88.9(11) . .
F1 P1 F4 83.6(9) . .
F6 P1 F4 176.1(10) . .
F3 P1 F5 170.2(13) . .
F2 P1 F5 83.5(11) . .
F1 P1 F5 77.2(11) . .
F6 P1 F5 85.4(8) . .
F4 P1 F5 90.7(11) . .
F12 P2 F9 88.0(14) . .
F12 P2 F11 111.6(14) . .
F9 P2 F11 158.4(13) . .
F12 P2 F7 97.2(9) . .
F9 P2 F7 90.6(9) . .
F11 P2 F7 95.5(7) . .
F12 P2 F8 87.7(11) . .
F9 P2 F8 88.3(11) . .
F11 P2 F8 83.7(9) . .
F7 P2 F8 175.0(10) . .
F12 P2 F10 170.7(13) . .
F9 P2 F10 83.0(11) . .
F11 P2 F10 76.8(11) . .
F7 P2 F10 85.6(8) . .
F8 P2 F10 89.4(10) . .
N9 C60 C59 165(5) . .
N10 C62 C61 166(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.338(14) .
C1 C2 1.387(14) .
C2 N2 1.347(13) 2_656
C2 C3 1.471(14) .
C3 N1 1.338(14) .
C3 C4 1.385(16) .
C4 C5 1.370(16) .
C5 C6 1.380(18) .
C6 C7 1.366(19) .
C7 N1 1.359(15) .
C8 C9 1.41(3) .
C8 C13 1.43(3) .
C8 Ir1 2.009(17) .
C9 C10 1.38(2) .
C10 C11 1.25(2) .
C11 C12 1.43(3) .
C12 C13 1.45(2) .
C13 C14 1.47(3) .
C14 N3 1.36(2) .
C14 C15 1.42(3) .
C15 C16 1.25(3) .
C16 C17 1.48(2) .
C17 C18 1.45(3) .
C18 N3 1.27(2) .
C19 C20 1.39(3) .
C19 C24 1.41(2) .
C19 Ir1 2.014(15) .
C20 C21 1.38(2) .
C21 C22 1.37(3) .
C22 C23 1.37(3) .
C23 C24 1.39(2) .
C24 C25 1.44(2) .
C25 N4 1.372(19) .
C25 C26 1.41(2) .
C26 C27 1.36(2) .
C27 C28 1.40(2) .
C28 C29 1.38(2) .
C29 N4 1.35(2) .
C30 N6 1.348(14) .
C30 C31 1.398(14) .
C31 N6 1.353(13) 2_767
C31 C32 1.453(15) .
C32 N5 1.351(14) .
C32 C33 1.394(16) .
C33 C34 1.363(17) .
C34 C35 1.377(18) .
C35 C36 1.386(19) .
C36 N5 1.341(15) .
C37 C38 1.40(2) .
C37 C42 1.42(2) .
C37 Ir2 2.008(16) .
C38 C39 1.40(2) .
C39 C40 1.37(2) .
C40 C41 1.38(2) .
C41 C42 1.38(2) .
C42 C43 1.42(2) .
C43 N7 1.372(19) .
C43 C44 1.42(3) .
C44 C45 1.34(2) .
C45 C46 1.38(2) .
C46 C47 1.38(2) .
C47 N7 1.38(2) .
C48 C49 1.41(2) .
C48 C53 1.41(2) .
C48 Ir2 2.013(16) .
C49 C50 1.37(2) .
C50 C51 1.24(2) .
C51 C52 1.37(2) .
C52 C53 1.47(2) .
C53 C54 1.48(3) .
C54 N8 1.35(2) .
C54 C55 1.40(2) .
C55 C56 1.27(3) .
C56 C57 1.43(2) .
C57 C58 1.43(2) .
C58 N8 1.32(2) .
F1 P1 1.509(15) .
F2 P1 1.499(16) .
F3 P1 1.491(15) .
F4 P1 1.575(14) .
F5 P1 1.657(14) .
F6 P1 1.545(11) .
F7 P2 1.548(11) .
F8 P2 1.582(15) .
F9 P2 1.496(16) .
F10 P2 1.675(15) .
F11 P2 1.499(15) .
F12 P2 1.488(15) .
Ir1 N4 2.050(13) .
Ir1 N3 2.076(13) .
Ir1 N2 2.130(8) 2_656
Ir1 N1 2.143(9) .
Ir2 N7 2.038(14) .
Ir2 N8 2.057(14) .
Ir2 N6 2.116(8) 2_767
Ir2 N5 2.142(10) .
N2 C2 1.347(13) 2_656
N2 Ir1 2.130(8) 2_656
N6 C31 1.353(13) 2_767
N6 Ir2 2.116(8) 2_767
C59 C60 1.539(18) .
C60 N9 1.04(3) .
C61 C62 1.545(18) .
C62 N10 1.04(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 C1 C2 N2 0.0(17) . 2_656
N2 C1 C2 C3 179.3(9) . .
N2 C2 C3 N1 -7.5(14) 2_656 .
C1 C2 C3 N1 173.1(10) . .
N2 C2 C3 C4 171.1(10) 2_656 .
C1 C2 C3 C4 -8.2(16) . .
N1 C3 C4 C5 0.0(17) . .
C2 C3 C4 C5 -178.5(10) . .
C3 C4 C5 C6 -1.6(18) . .
C4 C5 C6 C7 2(2) . .
C5 C6 C7 N1 -2(2) . .
C13 C8 C9 C10 1(2) . .
Ir1 C8 C9 C10 -176.6(12) . .
C8 C9 C10 C11 -2(2) . .
C9 C10 C11 C12 1(3) . .
C10 C11 C12 C13 1(2) . .
C9 C8 C13 C12 1(2) . .
Ir1 C8 C13 C12 179.2(11) . .
C9 C8 C13 C14 -178.6(14) . .
Ir1 C8 C13 C14 -0.8(17) . .
C11 C12 C13 C8 -2(2) . .
C11 C12 C13 C14 177.6(14) . .
C8 C13 C14 N3 2(2) . .
C12 C13 C14 N3 -177.8(14) . .
C8 C13 C14 C15 -176.6(15) . .
C12 C13 C14 C15 3(3) . .
N3 C14 C15 C16 1(2) . .
C13 C14 C15 C16 179.3(16) . .
C14 C15 C16 C17 0(2) . .
C15 C16 C17 C18 0(2) . .
C16 C17 C18 N3 -1(2) . .
C24 C19 C20 C21 1(3) . .
Ir1 C19 C20 C21 -177.0(13) . .
C19 C20 C21 C22 0(3) . .
C20 C21 C22 C23 1(3) . .
C21 C22 C23 C24 -3(3) . .
C22 C23 C24 C19 4(3) . .
C22 C23 C24 C25 179.2(16) . .
C20 C19 C24 C23 -3(2) . .
Ir1 C19 C24 C23 175.2(13) . .
C20 C19 C24 C25 -178.5(15) . .
Ir1 C19 C24 C25 0(2) . .
C23 C24 C25 N4 -173.7(16) . .
C19 C24 C25 N4 2(2) . .
C23 C24 C25 C26 9(3) . .
C19 C24 C25 C26 -176.2(16) . .
N4 C25 C26 C27 1(2) . .
C24 C25 C26 C27 178.5(16) . .
C25 C26 C27 C28 5(3) . .
C26 C27 C28 C29 -8(3) . .
C27 C28 C29 N4 5(2) . .
N6 C30 C31 N6 -0.2(16) . 2_767
N6 C30 C31 C32 178.7(10) . .
N6 C31 C32 N5 -7.1(14) 2_767 .
C30 C31 C32 N5 173.9(10) . .
N6 C31 C32 C33 171.8(10) 2_767 .
C30 C31 C32 C33 -7.2(17) . .
N5 C32 C33 C34 -0.3(17) . .
C31 C32 C33 C34 -179.2(11) . .
C32 C33 C34 C35 -0.4(18) . .
C33 C34 C35 C36 1(2) . .
C34 C35 C36 N5 0(2) . .
C42 C37 C38 C39 0(2) . .
Ir2 C37 C38 C39 -176.8(12) . .
C37 C38 C39 C40 -1(2) . .
C38 C39 C40 C41 2(2) . .
C39 C40 C41 C42 -3(3) . .
C40 C41 C42 C37 3(3) . .
C40 C41 C42 C43 179.3(16) . .
C38 C37 C42 C41 -2(2) . .
Ir2 C37 C42 C41 175.8(12) . .
C38 C37 C42 C43 -178.1(15) . .
Ir2 C37 C42 C43 -0.5(19) . .
C41 C42 C43 N7 -174.4(16) . .
C37 C42 C43 N7 2(2) . .
C41 C42 C43 C44 8(3) . .
C37 C42 C43 C44 -175.9(16) . .
N7 C43 C44 C45 -1(2) . .
C42 C43 C44 C45 176.4(16) . .
C43 C44 C45 C46 8(3) . .
C44 C45 C46 C47 -8(3) . .
C45 C46 C47 N7 2(2) . .
C53 C48 C49 C50 0(2) . .
Ir2 C48 C49 C50 -176.6(12) . .
C48 C49 C50 C51 0(2) . .
C49 C50 C51 C52 -1(3) . .
C50 C51 C52 C53 1(3) . .
C49 C48 C53 C52 1(2) . .
Ir2 C48 C53 C52 177.6(10) . .
C49 C48 C53 C54 -178.2(13) . .
Ir2 C48 C53 C54 -1.3(17) . .
C51 C52 C53 C48 -1(2) . .
C51 C52 C53 C54 177.6(15) . .
C48 C53 C54 N8 2.2(19) . .
C52 C53 C54 N8 -176.5(14) . .
C48 C53 C54 C55 -176.7(15) . .
C52 C53 C54 C55 5(3) . .
N8 C54 C55 C56 1(2) . .
C53 C54 C55 C56 179.6(15) . .
C54 C55 C56 C57 -1(2) . .
C55 C56 C57 C58 1(2) . .
C56 C57 C58 N8 -1(2) . .
C9 C8 Ir1 C19 -89.0(15) . .
C13 C8 Ir1 C19 93.4(12) . .
C9 C8 Ir1 N4 -8.7(14) . .
C13 C8 Ir1 N4 173.6(11) . .
C9 C8 Ir1 N3 177.2(15) . .
C13 C8 Ir1 N3 -0.4(11) . .
C9 C8 Ir1 N2 72(5) . 2_656
C13 C8 Ir1 N2 -106(5) . 2_656
C9 C8 Ir1 N1 89.2(14) . .
C13 C8 Ir1 N1 -88.4(11) . .
C20 C19 Ir1 C8 -90.1(17) . .
C24 C19 Ir1 C8 91.9(14) . .
C20 C19 Ir1 N4 177.3(17) . .
C24 C19 Ir1 N4 -0.8(12) . .
C20 C19 Ir1 N3 -7.9(16) . .
C24 C19 Ir1 N3 174.1(13) . .
C20 C19 Ir1 N2 92.3(15) . 2_656
C24 C19 Ir1 N2 -85.8(13) . 2_656
C20 C19 Ir1 N1 105(5) . .
C24 C19 Ir1 N1 -73(6) . .
C38 C37 Ir2 C48 -89.8(16) . .
C42 C37 Ir2 C48 92.9(13) . .
C38 C37 Ir2 N7 176.8(16) . .
C42 C37 Ir2 N7 -0.4(12) . .
C38 C37 Ir2 N8 -9.1(16) . .
C42 C37 Ir2 N8 173.7(13) . .
C38 C37 Ir2 N6 92.2(15) . 2_767
C42 C37 Ir2 N6 -85.0(12) . 2_767
C38 C37 Ir2 N5 106(5) . .
C42 C37 Ir2 N5 -72(5) . .
C49 C48 Ir2 C37 -89.3(15) . .
C53 C48 Ir2 C37 94.1(12) . .
C49 C48 Ir2 N7 -9.3(14) . .
C53 C48 Ir2 N7 174.1(11) . .
C49 C48 Ir2 N8 176.8(15) . .
C53 C48 Ir2 N8 0.2(11) . .
C49 C48 Ir2 N6 73(5) . 2_767
C53 C48 Ir2 N6 -103(5) . 2_767
C49 C48 Ir2 N5 88.9(14) . .
C53 C48 Ir2 N5 -87.7(11) . .
C4 C3 N1 C7 0.9(17) . .
C2 C3 N1 C7 179.6(11) . .
C4 C3 N1 Ir1 -177.8(8) . .
C2 C3 N1 Ir1 0.8(12) . .
C6 C7 N1 C3 0(2) . .
C6 C7 N1 Ir1 178.5(11) . .
C8 Ir1 N1 C3 -174.4(10) . .
C19 Ir1 N1 C3 -9(6) . .
N4 Ir1 N1 C3 -80.9(9) . .
N3 Ir1 N1 C3 103.5(9) . .
N2 Ir1 N1 C3 3.4(8) 2_656 .
C8 Ir1 N1 C7 7.0(13) . .
C19 Ir1 N1 C7 172(5) . .
N4 Ir1 N1 C7 100.5(12) . .
N3 Ir1 N1 C7 -75.1(12) . .
N2 Ir1 N1 C7 -175.2(12) 2_656 .
C2 C1 N2 C2 0.0(16) . 2_656
C2 C1 N2 Ir1 -169.0(7) . 2_656
C17 C18 N3 C14 2(2) . .
C17 C18 N3 Ir1 -175.9(11) . .
C15 C14 N3 C18 -2(2) . .
C13 C14 N3 C18 179.5(14) . .
C15 C14 N3 Ir1 176.4(11) . .
C13 C14 N3 Ir1 -2.5(16) . .
C8 Ir1 N3 C18 179.7(13) . .
C19 Ir1 N3 C18 90.8(13) . .
N4 Ir1 N3 C18 131(4) . .
N2 Ir1 N3 C18 -7.3(13) 2_656 .
N1 Ir1 N3 C18 -82.8(12) . .
C8 Ir1 N3 C14 1.7(11) . .
C19 Ir1 N3 C14 -87.2(11) . .
N4 Ir1 N3 C14 -47(4) . .
N2 Ir1 N3 C14 174.7(10) 2_656 .
N1 Ir1 N3 C14 99.2(10) . .
C28 C29 N4 C25 1(2) . .
C28 C29 N4 Ir1 -178.4(12) . .
C26 C25 N4 C29 -4(2) . .
C24 C25 N4 C29 178.3(15) . .
C26 C25 N4 Ir1 175.7(12) . .
C24 C25 N4 Ir1 -2.3(18) . .
C8 Ir1 N4 C29 92.2(13) . .
C19 Ir1 N4 C29 -178.9(14) . .
N3 Ir1 N4 C29 141(4) . .
N2 Ir1 N4 C29 -80.8(13) 2_656 .
N1 Ir1 N4 C29 -5.6(13) . .
C8 Ir1 N4 C25 -87.2(12) . .
C19 Ir1 N4 C25 1.7(12) . .
N3 Ir1 N4 C25 -39(4) . .
N2 Ir1 N4 C25 99.8(12) 2_656 .
N1 Ir1 N4 C25 175.1(11) . .
C35 C36 N5 C32 -1(2) . .
C35 C36 N5 Ir2 178.1(11) . .
C33 C32 N5 C36 0.8(18) . .
C31 C32 N5 C36 179.8(11) . .
C33 C32 N5 Ir2 -178.0(8) . .
C31 C32 N5 Ir2 1.0(13) . .
C37 Ir2 N5 C36 171(5) . .
C48 Ir2 N5 C36 6.2(13) . .
N7 Ir2 N5 C36 100.4(12) . .
N8 Ir2 N5 C36 -74.4(12) . .
N6 Ir2 N5 C36 -175.7(12) 2_767 .
C37 Ir2 N5 C32 -11(6) . .
C48 Ir2 N5 C32 -175.1(10) . .
N7 Ir2 N5 C32 -80.9(10) . .
N8 Ir2 N5 C32 104.3(10) . .
N6 Ir2 N5 C32 3.0(8) 2_767 .
C31 C30 N6 C31 0.2(16) . 2_767
C31 C30 N6 Ir2 -170.2(7) . 2_767
C44 C43 N7 C47 -5(2) . .
C42 C43 N7 C47 177.1(15) . .
C44 C43 N7 Ir2 175.8(12) . .
C42 C43 N7 Ir2 -2.1(19) . .
C46 C47 N7 C43 5(2) . .
C46 C47 N7 Ir2 -176.2(12) . .
C37 Ir2 N7 C43 1.4(12) . .
C48 Ir2 N7 C43 -87.0(13) . .
N8 Ir2 N7 C43 -42(4) . .
N6 Ir2 N7 C43 99.9(12) 2_767 .
N5 Ir2 N7 C43 175.1(12) . .
C37 Ir2 N7 C47 -177.8(15) . .
C48 Ir2 N7 C47 93.9(14) . .
N8 Ir2 N7 C47 139(3) . .
N6 Ir2 N7 C47 -79.3(14) 2_767 .
N5 Ir2 N7 C47 -4.0(14) . .
C57 C58 N8 C54 1(2) . .
C57 C58 N8 Ir2 -176.7(10) . .
C55 C54 N8 C58 -1(2) . .
C53 C54 N8 C58 179.9(13) . .
C55 C54 N8 Ir2 177.0(10) . .
C53 C54 N8 Ir2 -2.1(16) . .
C37 Ir2 N8 C58 90.8(12) . .
C48 Ir2 N8 C58 179.1(13) . .
N7 Ir2 N8 C58 134(4) . .
N6 Ir2 N8 C58 -7.7(12) 2_767 .
N5 Ir2 N8 C58 -83.2(12) . .
C37 Ir2 N8 C54 -87.2(11) . .
C48 Ir2 N8 C54 1.1(11) . .
N7 Ir2 N8 C54 -44(4) . .
N6 Ir2 N8 C54 174.3(10) 2_767 .
N5 Ir2 N8 C54 98.8(10) . .
