#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015413.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_7015413
loop_
_publ_author_name
'Owen, Gareth R.'
'Tsoureas, Nikolaos'
'Hope, Rebecca F.'
'Kuo, Yu-Ying'
'Haddow, Mairi F.'
_publ_section_title
;
 Synthesis and characterisation of group nine transition metal
 complexes containing new mesityl and naphthyl based azaindole
 scorpionate ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5906
_journal_page_last               5915
_journal_paper_doi               10.1039/c0dt01576h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C31 H34 B Ir N4), 0.5(C6 H14)'
_chemical_formula_sum            'C65 H75 B2 Ir2 N8'
_chemical_formula_weight         1374.35
_chemical_name_common            Complex_6
_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                93.257(2)
_cell_angle_beta                 90.316(2)
_cell_angle_gamma                100.612(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7485(5)
_cell_length_b                   13.7294(6)
_cell_length_c                   19.2199(8)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.22
_cell_volume                     2782.9(2)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47551
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0164P)²+1.6376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                11303
_reflns_number_total             12785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01576h.txt
_cod_data_source_block           rh09_0m
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015413
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 -0.086931(8) 0.764657(7) 0.389040(4) 0.01258(3) Uani 1 1 d . . .
B1 B 0.1847(3) 0.7829(2) 0.39137(14) 0.0159(6) Uani 1 1 d . . .
H1 H 0.1001 0.7960 0.3768 0.019 Uiso 1 1 calc R . .
N1 N 0.19675(18) 0.80901(15) 0.47118(10) 0.0168(4) Uani 1 1 d . . .
N2 N -0.02162(18) 0.80600(14) 0.49668(10) 0.0141(4) Uani 1 1 d . . .
N3 N 0.17532(18) 0.66946(15) 0.38360(10) 0.0157(4) Uani 1 1 d . . .
N4 N -0.04933(18) 0.62043(14) 0.40315(10) 0.0133(4) Uani 1 1 d . . .
C1 C 0.1005(2) 0.81495(18) 0.51602(12) 0.0164(5) Uani 1 1 d . . .
C2 C 0.3050(2) 0.8165(2) 0.51228(14) 0.0234(6) Uani 1 1 d . . .
H2 H 0.3865 0.8130 0.4945 0.028 Uiso 1 1 calc R . .
C3 C 0.2799(2) 0.8294(2) 0.58133(14) 0.0251(6) Uani 1 1 d . . .
H3 H 0.3389 0.8368 0.6191 0.030 Uiso 1 1 calc R . .
C4 C 0.1477(2) 0.82976(18) 0.58569(12) 0.0191(5) Uani 1 1 d . . .
C5 C 0.0610(3) 0.83850(19) 0.63834(13) 0.0217(6) Uani 1 1 d . . .
H5 H 0.0873 0.8485 0.6859 0.026 Uiso 1 1 calc R . .
C6 C -0.0646(2) 0.83212(19) 0.61893(13) 0.0220(6) Uani 1 1 d . . .
H6 H -0.1257 0.8390 0.6535 0.026 Uiso 1 1 calc R . .
C7 C -0.1019(2) 0.81568(18) 0.54906(12) 0.0188(5) Uani 1 1 d . . .
H7 H -0.1890 0.8110 0.5377 0.023 Uiso 1 1 calc R . .
C8 C 0.0699(2) 0.60124(17) 0.39670(11) 0.0139(5) Uani 1 1 d . . .
C9 C 0.2757(2) 0.61886(19) 0.38310(12) 0.0188(5) Uani 1 1 d . . .
H9 H 0.3615 0.6488 0.3764 0.023 Uiso 1 1 calc R . .
C10 C 0.2360(2) 0.52099(19) 0.39341(12) 0.0176(5) Uani 1 1 d . . .
H10 H 0.2874 0.4716 0.3941 0.021 Uiso 1 1 calc R . .
C11 C 0.1031(2) 0.50656(18) 0.40297(11) 0.0151(5) Uani 1 1 d . . .
C12 C 0.0085(2) 0.42741(18) 0.41754(12) 0.0173(5) Uani 1 1 d . . .
H12 H 0.0264 0.3628 0.4221 0.021 Uiso 1 1 calc R . .
C13 C -0.1126(2) 0.44608(18) 0.42519(12) 0.0180(5) Uani 1 1 d . . .
H13 H -0.1795 0.3937 0.4357 0.022 Uiso 1 1 calc R . .
C14 C -0.1379(2) 0.54064(18) 0.41776(12) 0.0164(5) Uani 1 1 d . . .
H14 H -0.2227 0.5500 0.4233 0.020 Uiso 1 1 calc R . .
C15 C 0.2866(2) 0.84811(18) 0.34382(12) 0.0155(5) Uani 1 1 d . . .
C16 C 0.3413(2) 0.94807(19) 0.36335(13) 0.0180(5) Uani 1 1 d . . .
C17 C 0.4294(2) 1.00276(19) 0.32116(13) 0.0197(5) Uani 1 1 d . . .
H17 H 0.4642 1.0696 0.3357 0.024 Uiso 1 1 calc R . .
C18 C 0.4684(2) 0.96371(19) 0.25907(13) 0.0205(5) Uani 1 1 d . . .
C19 C 0.4100(2) 0.8683(2) 0.23723(13) 0.0205(5) Uani 1 1 d . . .
H19 H 0.4335 0.8402 0.1941 0.025 Uiso 1 1 calc R . .
C20 C 0.3179(2) 0.81238(18) 0.27651(12) 0.0171(5) Uani 1 1 d . . .
C21 C 0.3036(3) 1.0049(2) 0.42750(15) 0.0288(6) Uani 1 1 d . . .
H21A H 0.3489 0.9889 0.4685 0.043 Uiso 1 1 calc R . .
H21B H 0.2122 0.9860 0.4342 0.043 Uiso 1 1 calc R . .
H21C H 0.3254 1.0763 0.4212 0.043 Uiso 1 1 calc R . .
C22 C 0.5651(3) 1.0243(2) 0.21433(15) 0.0298(6) Uani 1 1 d . . .
H22A H 0.5235 1.0403 0.1721 0.045 Uiso 1 1 calc R . .
H22B H 0.6308 0.9860 0.2014 0.045 Uiso 1 1 calc R . .
H22C H 0.6039 1.0858 0.2405 0.045 Uiso 1 1 calc R . .
C23 C 0.2493(3) 0.7156(2) 0.24108(13) 0.0246(6) Uani 1 1 d . . .
H23A H 0.2544 0.7196 0.1904 0.037 Uiso 1 1 calc R . .
H23B H 0.1603 0.7039 0.2547 0.037 Uiso 1 1 calc R . .
H23C H 0.2888 0.6608 0.2553 0.037 Uiso 1 1 calc R . .
C24 C -0.1981(2) 0.71417(19) 0.30017(13) 0.0209(5) Uani 1 1 d . . .
H24 H -0.1873 0.6474 0.2802 0.025 Uiso 1 1 calc R . .
C25 C -0.2763(2) 0.7114(2) 0.36087(13) 0.0219(6) Uani 1 1 d . . .
H25 H -0.3091 0.6427 0.3755 0.026 Uiso 1 1 calc R . .
C26 C -0.3649(2) 0.7837(2) 0.37703(15) 0.0285(6) Uani 1 1 d . . .
H26A H -0.4353 0.7713 0.3424 0.034 Uiso 1 1 calc R . .
H26B H -0.4015 0.7719 0.4236 0.034 Uiso 1 1 calc R . .
C27 C -0.2980(3) 0.8909(2) 0.37583(14) 0.0274(6) Uani 1 1 d . . .
H27A H -0.3358 0.9319 0.4109 0.033 Uiso 1 1 calc R . .
H27B H -0.3104 0.9158 0.3294 0.033 Uiso 1 1 calc R . .
C28 C -0.1564(3) 0.90152(19) 0.39132(14) 0.0248(6) Uani 1 1 d . . .
H28 H -0.1254 0.9479 0.4323 0.030 Uiso 1 1 calc R . .
C29 C -0.0683(3) 0.90108(19) 0.33821(15) 0.0254(6) Uani 1 1 d . . .
H29 H 0.0140 0.9473 0.3484 0.030 Uiso 1 1 calc R . .
C30 C -0.1000(3) 0.8819(2) 0.26098(14) 0.0312(7) Uani 1 1 d . . .
H30A H -0.0226 0.8728 0.2357 0.037 Uiso 1 1 calc R . .
H30B H -0.1286 0.9406 0.2433 0.037 Uiso 1 1 calc R . .
C31 C -0.2026(3) 0.7908(2) 0.24581(13) 0.0263(6) Uani 1 1 d . . .
H31A H -0.1904 0.7609 0.1988 0.032 Uiso 1 1 calc R . .
H31B H -0.2866 0.8106 0.2464 0.032 Uiso 1 1 calc R . .
Ir2 Ir 0.685459(8) 0.596324(7) 0.865853(4) 0.01453(3) Uani 1 1 d . . .
B2 B 0.8231(3) 0.7830(2) 0.92876(14) 0.0169(6) Uani 1 1 d . . .
H2A H 0.7492 0.7369 0.9062 0.020 Uiso 1 1 calc R . .
N5 N 0.93646(18) 0.78083(15) 0.87946(10) 0.0171(4) Uani 1 1 d . . .
N6 N 0.86942(18) 0.61843(15) 0.82218(9) 0.0144(4) Uani 1 1 d . . .
N7 N 0.85857(19) 0.73290(16) 0.99445(10) 0.0180(4) Uani 1 1 d . . .
N8 N 0.77378(19) 0.56186(15) 0.95927(10) 0.0169(4) Uani 1 1 d . . .
C32 C 0.9559(2) 0.70199(18) 0.83742(12) 0.0158(5) Uani 1 1 d . . .
C33 C 1.0504(2) 0.8466(2) 0.88328(14) 0.0239(6) Uani 1 1 d . . .
H33 H 1.0647 0.9076 0.9106 0.029 Uiso 1 1 calc R . .
C34 C 1.1401(2) 0.8137(2) 0.84318(14) 0.0247(6) Uani 1 1 d . . .
H34 H 1.2247 0.8469 0.8370 0.030 Uiso 1 1 calc R . .
C35 C 1.0820(2) 0.71937(19) 0.81231(12) 0.0184(5) Uani 1 1 d . . .
C36 C 1.1188(2) 0.6465(2) 0.76845(12) 0.0224(6) Uani 1 1 d . . .
H36 H 1.2013 0.6553 0.7496 0.027 Uiso 1 1 calc R . .
C37 C 1.0312(2) 0.5605(2) 0.75303(12) 0.0214(6) Uani 1 1 d . . .
H37 H 1.0539 0.5089 0.7236 0.026 Uiso 1 1 calc R . .
C38 C 0.9108(2) 0.5491(2) 0.78011(12) 0.0198(5) Uani 1 1 d . . .
H38 H 0.8537 0.4888 0.7685 0.024 Uiso 1 1 calc R . .
C39 C 0.8419(2) 0.63374(19) 1.00281(12) 0.0175(5) Uani 1 1 d . . .
C40 C 0.9420(2) 0.7781(2) 1.04749(13) 0.0251(6) Uani 1 1 d . . .
H40 H 0.9728 0.8475 1.0534 0.030 Uiso 1 1 calc R . .
C41 C 0.9736(3) 0.7101(2) 1.08965(13) 0.0276(6) Uani 1 1 d . . .
H41 H 1.0276 0.7233 1.1297 0.033 Uiso 1 1 calc R . .
C42 C 0.9105(2) 0.6152(2) 1.06241(13) 0.0229(6) Uani 1 1 d . . .
C43 C 0.9066(3) 0.5172(2) 1.07796(14) 0.0276(6) Uani 1 1 d . . .
H43 H 0.9503 0.5012 1.1176 0.033 Uiso 1 1 calc R . .
C44 C 0.8373(3) 0.4440(2) 1.03410(15) 0.0286(6) Uani 1 1 d . . .
H44 H 0.8331 0.3763 1.0435 0.034 Uiso 1 1 calc R . .
C45 C 0.7736(2) 0.4681(2) 0.97638(14) 0.0237(6) Uani 1 1 d . . .
H45 H 0.7272 0.4154 0.9473 0.028 Uiso 1 1 calc R . .
C46 C 0.7805(2) 0.88833(19) 0.94093(13) 0.0184(5) Uani 1 1 d . . .
C47 C 0.7186(2) 0.9146(2) 1.00262(13) 0.0228(6) Uani 1 1 d . . .
C48 C 0.6857(3) 1.0079(2) 1.01162(14) 0.0273(6) Uani 1 1 d . . .
H48 H 0.6452 1.0239 1.0534 0.033 Uiso 1 1 calc R . .
C49 C 0.7093(3) 1.0782(2) 0.96226(15) 0.0293(6) Uani 1 1 d . . .
C50 C 0.7592(3) 1.0499(2) 0.89972(14) 0.0255(6) Uani 1 1 d . . .
H50 H 0.7724 1.0956 0.8640 0.031 Uiso 1 1 calc R . .
C51 C 0.7908(2) 0.9563(2) 0.88755(13) 0.0214(6) Uani 1 1 d . . .
C52 C 0.6765(3) 0.8428(2) 1.05871(15) 0.0329(7) Uani 1 1 d . . .
H52A H 0.7479 0.8414 1.0903 0.049 Uiso 1 1 calc R . .
H52B H 0.6467 0.7762 1.0370 0.049 Uiso 1 1 calc R . .
H52C H 0.6076 0.8644 1.0851 0.049 Uiso 1 1 calc R . .
C53 C 0.6790(3) 1.1807(2) 0.97551(18) 0.0446(9) Uani 1 1 d . . .
H53A H 0.7503 1.2237 1.0003 0.067 Uiso 1 1 calc R . .
H53B H 0.6029 1.1765 1.0039 0.067 Uiso 1 1 calc R . .
H53C H 0.6641 1.2083 0.9310 0.067 Uiso 1 1 calc R . .
C54 C 0.8255(3) 0.9303(2) 0.81301(13) 0.0287(6) Uani 1 1 d . . .
H54A H 0.7881 0.9705 0.7811 0.043 Uiso 1 1 calc R . .
H54B H 0.7930 0.8598 0.8012 0.043 Uiso 1 1 calc R . .
H54C H 0.9178 0.9438 0.8087 0.043 Uiso 1 1 calc R . .
C55 C 0.6073(2) 0.6432(2) 0.77685(13) 0.0218(6) Uani 1 1 d . . .
H55 H 0.6707 0.6834 0.7470 0.026 Uiso 1 1 calc R . .
C56 C 0.6039(2) 0.5389(2) 0.76836(13) 0.0265(6) Uani 1 1 d . . .
H56 H 0.6663 0.5199 0.7341 0.032 Uiso 1 1 calc R . .
C57 C 0.4810(3) 0.4630(2) 0.77047(15) 0.0356(7) Uani 1 1 d . . .
H57A H 0.4096 0.4934 0.7551 0.043 Uiso 1 1 calc R . .
H57B H 0.4862 0.4056 0.7377 0.043 Uiso 1 1 calc R . .
C58 C 0.4563(3) 0.4274(3) 0.84287(17) 0.0414(8) Uani 1 1 d . . .
H58A H 0.4887 0.3650 0.8468 0.050 Uiso 1 1 calc R . .
H58B H 0.3639 0.4130 0.8504 0.050 Uiso 1 1 calc R . .
C59 C 0.5185(2) 0.5031(2) 0.89892(14) 0.0291(7) Uani 1 1 d . . .
H59 H 0.5290 0.4740 0.9446 0.035 Uiso 1 1 calc R . .
C60 C 0.5028(2) 0.6027(2) 0.90540(13) 0.0264(6) Uani 1 1 d . . .
H60 H 0.5031 0.6308 0.9546 0.032 Uiso 1 1 calc R . .
C61 C 0.4205(3) 0.6459(3) 0.85537(15) 0.0338(7) Uani 1 1 d . . .
H61A H 0.3499 0.5930 0.8381 0.041 Uiso 1 1 calc R . .
H61B H 0.3834 0.6982 0.8808 0.041 Uiso 1 1 calc R . .
C62 C 0.4933(3) 0.6899(2) 0.79364(16) 0.0350(7) Uani 1 1 d . . .
H62A H 0.4360 0.6808 0.7523 0.042 Uiso 1 1 calc R . .
H62B H 0.5216 0.7621 0.8038 0.042 Uiso 1 1 calc R . .
C63 C 0.4400(3) 0.2983(2) 0.40449(15) 0.0309(7) Uani 1 1 d . . .
H63A H 0.4444 0.2566 0.4438 0.046 Uiso 1 1 calc R . .
H63B H 0.4778 0.2703 0.3635 0.046 Uiso 1 1 calc R . .
H63C H 0.3513 0.3009 0.3941 0.046 Uiso 1 1 calc R . .
C64 C 0.5122(3) 0.4026(2) 0.42316(15) 0.0301(7) Uani 1 1 d . . .
H64A H 0.4976 0.4466 0.3861 0.036 Uiso 1 1 calc R . .
H64B H 0.6040 0.4013 0.4251 0.036 Uiso 1 1 calc R . .
C65 C 0.4730(3) 0.4451(2) 0.49266(14) 0.0290(6) Uani 1 1 d . . .
H65A H 0.5008 0.4075 0.5304 0.035 Uiso 1 1 calc R . .
H65B H 0.3794 0.4354 0.4936 0.035 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
C24 Ir1 C25 40.32(10) . . ?
C24 Ir1 N4 91.72(9) . . ?
C25 Ir1 N4 93.28(9) . . ?
C24 Ir1 C29 80.89(10) . . ?
C25 Ir1 C29 96.61(10) . . ?
N4 Ir1 C29 154.35(9) . . ?
C24 Ir1 C28 89.88(10) . . ?
C25 Ir1 C28 79.94(10) . . ?
N4 Ir1 C28 167.43(9) . . ?
C29 Ir1 C28 38.07(10) . . ?
C24 Ir1 N2 163.82(9) . . ?
C25 Ir1 N2 123.53(9) . . ?
N4 Ir1 N2 88.12(7) . . ?
C29 Ir1 N2 105.70(9) . . ?
C28 Ir1 N2 86.90(9) . . ?
N3 B1 N1 104.91(19) . . ?
N3 B1 C15 116.7(2) . . ?
N1 B1 C15 116.2(2) . . ?
N3 B1 H1 106.1 . . ?
N1 B1 H1 106.1 . . ?
C15 B1 H1 106.1 . . ?
C1 N1 C2 106.0(2) . . ?
C1 N1 B1 126.80(19) . . ?
C2 N1 B1 126.5(2) . . ?
C1 N2 C7 115.2(2) . . ?
C1 N2 Ir1 122.09(16) . . ?
C7 N2 Ir1 122.48(16) . . ?
C8 N3 C9 106.1(2) . . ?
C8 N3 B1 125.0(2) . . ?
C9 N3 B1 126.3(2) . . ?
C14 N4 C8 114.3(2) . . ?
C14 N4 Ir1 124.81(16) . . ?
C8 N4 Ir1 120.85(15) . . ?
N2 C1 N1 124.5(2) . . ?
N2 C1 C4 125.3(2) . . ?
N1 C1 C4 110.2(2) . . ?
C3 C2 N1 111.6(2) . . ?
C3 C2 H2 124.2 . . ?
N1 C2 H2 124.2 . . ?
C2 C3 C4 106.5(2) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C5 C4 C1 117.5(2) . . ?
C5 C4 C3 136.8(2) . . ?
C1 C4 C3 105.7(2) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N2 C7 C6 123.8(2) . . ?
N2 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N4 C8 N3 125.4(2) . . ?
N4 C8 C11 124.7(2) . . ?
N3 C8 C11 109.9(2) . . ?
C10 C9 N3 111.4(2) . . ?
C10 C9 H9 124.3 . . ?
N3 C9 H9 124.3 . . ?
C9 C10 C11 106.9(2) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 H10 126.5 . . ?
C12 C11 C10 135.9(2) . . ?
C12 C11 C8 118.5(2) . . ?
C10 C11 C8 105.6(2) . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
N4 C14 C13 124.3(2) . . ?
N4 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C16 C15 C20 115.8(2) . . ?
C16 C15 B1 122.0(2) . . ?
C20 C15 B1 121.9(2) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 C21 115.3(2) . . ?
C15 C16 C21 123.8(2) . . ?
C18 C17 C16 122.5(2) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 117.2(2) . . ?
C17 C18 C22 121.6(2) . . ?
C19 C18 C22 121.0(2) . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 C23 115.7(2) . . ?
C15 C20 C23 123.1(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C31 120.9(2) . . ?
C25 C24 Ir1 69.85(14) . . ?
C31 C24 Ir1 115.81(18) . . ?
C25 C24 H24 114.3 . . ?
C31 C24 H24 114.3 . . ?
Ir1 C24 H24 114.3 . . ?
C24 C25 C26 123.7(2) . . ?
C24 C25 Ir1 69.83(14) . . ?
C26 C25 Ir1 114.81(18) . . ?
C24 C25 H25 113.7 . . ?
C26 C25 H25 113.7 . . ?
Ir1 C25 H25 113.7 . . ?
C27 C26 C25 112.2(2) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 111.3(2) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 121.9(2) . . ?
C29 C28 Ir1 70.76(15) . . ?
C27 C28 Ir1 115.06(18) . . ?
C29 C28 H28 114.0 . . ?
C27 C28 H28 114.0 . . ?
Ir1 C28 H28 114.0 . . ?
C28 C29 C30 125.4(2) . . ?
C28 C29 Ir1 71.17(15) . . ?
C30 C29 Ir1 110.89(18) . . ?
C28 C29 H29 113.8 . . ?
C30 C29 H29 113.8 . . ?
Ir1 C29 H29 113.8 . . ?
C29 C30 C31 112.6(2) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C24 110.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C55 Ir2 C56 39.68(11) . . ?
C55 Ir2 C60 82.00(10) . . ?
C56 Ir2 C60 90.23(10) . . ?
C55 Ir2 C59 97.12(10) . . ?
C56 Ir2 C59 79.73(11) . . ?
C60 Ir2 C59 38.69(11) . . ?
C55 Ir2 N6 91.83(8) . . ?
C56 Ir2 N6 90.66(9) . . ?
C60 Ir2 N6 169.16(10) . . ?
C59 Ir2 N6 151.83(10) . . ?
C55 Ir2 N8 174.84(9) . . ?
C56 Ir2 N8 145.13(10) . . ?
C60 Ir2 N8 98.85(9) . . ?
C59 Ir2 N8 86.57(9) . . ?
N6 Ir2 N8 86.52(7) . . ?
N7 B2 N5 104.3(2) . . ?
N7 B2 C46 117.0(2) . . ?
N5 B2 C46 115.7(2) . . ?
N7 B2 H2A 106.4 . . ?
N5 B2 H2A 106.4 . . ?
C46 B2 H2A 106.4 . . ?
C32 N5 C33 106.1(2) . . ?
C32 N5 B2 126.1(2) . . ?
C33 N5 B2 125.9(2) . . ?
C38 N6 C32 115.0(2) . . ?
C38 N6 Ir2 123.05(16) . . ?
C32 N6 Ir2 121.87(16) . . ?
C39 N7 C40 106.0(2) . . ?
C39 N7 B2 126.4(2) . . ?
C40 N7 B2 125.7(2) . . ?
C45 N8 C39 115.3(2) . . ?
C45 N8 Ir2 122.76(18) . . ?
C39 N8 Ir2 121.77(17) . . ?
N6 C32 N5 125.4(2) . . ?
N6 C32 C35 124.5(2) . . ?
N5 C32 C35 110.0(2) . . ?
C34 C33 N5 112.0(2) . . ?
C34 C33 H33 124.0 . . ?
N5 C33 H33 124.0 . . ?
C33 C34 C35 106.3(2) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
C36 C35 C32 118.0(2) . . ?
C36 C35 C34 136.4(2) . . ?
C32 C35 C34 105.6(2) . . ?
C37 C36 C35 117.8(2) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N6 C38 C37 124.0(2) . . ?
N6 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
N8 C39 N7 125.4(2) . . ?
N8 C39 C42 124.4(2) . . ?
N7 C39 C42 110.2(2) . . ?
C41 C40 N7 111.3(3) . . ?
C41 C40 H40 124.4 . . ?
N7 C40 H40 124.4 . . ?
C40 C41 C42 106.9(2) . . ?
C40 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
C43 C42 C39 118.0(3) . . ?
C43 C42 C41 136.4(3) . . ?
C39 C42 C41 105.5(2) . . ?
C44 C43 C42 117.9(2) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
N8 C45 C44 123.7(3) . . ?
N8 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
C51 C46 C47 116.3(2) . . ?
C51 C46 B2 121.3(2) . . ?
C47 C46 B2 122.1(2) . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 C52 116.4(2) . . ?
C46 C47 C52 123.3(2) . . ?
C49 C48 C47 122.8(3) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C50 117.2(3) . . ?
C48 C49 C53 121.3(3) . . ?
C50 C49 C53 121.5(3) . . ?
C49 C50 C51 122.0(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 120.8(2) . . ?
C50 C51 C54 115.8(2) . . ?
C46 C51 C54 123.2(2) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C62 124.3(2) . . ?
C56 C55 Ir2 71.12(15) . . ?
C62 C55 Ir2 111.85(17) . . ?
C56 C55 H55 114.0 . . ?
C62 C55 H55 114.0 . . ?
Ir2 C55 H55 114.0 . . ?
C55 C56 C57 122.5(3) . . ?
C55 C56 Ir2 69.20(14) . . ?
C57 C56 Ir2 116.13(18) . . ?
C55 C56 H56 113.9 . . ?
C57 C56 H56 113.9 . . ?
Ir2 C56 H56 113.9 . . ?
C58 C57 C56 111.4(2) . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C59 112.4(2) . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 124.8(3) . . ?
C60 C59 Ir2 70.54(15) . . ?
C58 C59 Ir2 113.67(19) . . ?
C60 C59 H59 113.5 . . ?
C58 C59 H59 113.5 . . ?
Ir2 C59 H59 113.5 . . ?
C59 C60 C61 122.6(3) . . ?
C59 C60 Ir2 70.77(15) . . ?
C61 C60 Ir2 112.99(17) . . ?
C59 C60 H60 114.3 . . ?
C61 C60 H60 114.3 . . ?
Ir2 C60 H60 114.3 . . ?
C62 C61 C60 112.7(2) . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C55 C62 C61 112.8(2) . . ?
C55 C62 H62A 109.0 . . ?
C61 C62 H62A 109.0 . . ?
C55 C62 H62B 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 C65 112.7(2) . . ?
C63 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 C65 114.0(3) . 2_666 ?
C64 C65 H65A 108.8 . . ?
C65 C65 H65A 108.8 2_666 . ?
C64 C65 H65B 108.8 . . ?
C65 C65 H65B 108.8 2_666 . ?
H65A C65 H65B 107.7 . . ?
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 C24 2.089(2) . ?
Ir1 C25 2.089(2) . ?
Ir1 N4 2.1243(19) . ?
Ir1 C29 2.139(3) . ?
Ir1 C28 2.144(3) . ?
Ir1 N2 2.1906(19) . ?
B1 N3 1.541(3) . ?
B1 N1 1.554(3) . ?
B1 C15 1.605(4) . ?
B1 H1 1.0000 . ?
N1 C1 1.361(3) . ?
N1 C2 1.387(3) . ?
N2 C1 1.344(3) . ?
N2 C7 1.346(3) . ?
N3 C8 1.365(3) . ?
N3 C9 1.387(3) . ?
N4 C14 1.356(3) . ?
N4 C8 1.360(3) . ?
C1 C4 1.420(3) . ?
C2 C3 1.364(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.421(3) . ?
C9 C10 1.359(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.420(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.418(3) . ?
C15 C20 1.422(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.518(3) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 C22 1.512(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.518(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.440(4) . ?
C24 C31 1.531(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.518(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.516(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.397(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.519(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Ir2 C55 2.086(2) . ?
Ir2 C56 2.112(2) . ?
Ir2 C60 2.124(2) . ?
Ir2 C59 2.127(3) . ?
Ir2 N6 2.1290(19) . ?
Ir2 N8 2.143(2) . ?
B2 N7 1.550(3) . ?
B2 N5 1.551(3) . ?
B2 C46 1.601(4) . ?
B2 H2A 1.0000 . ?
N5 C32 1.362(3) . ?
N5 C33 1.380(3) . ?
N6 C38 1.353(3) . ?
N6 C32 1.354(3) . ?
N7 C39 1.359(3) . ?
N7 C40 1.393(3) . ?
N8 C45 1.346(3) . ?
N8 C39 1.358(3) . ?
C32 C35 1.424(3) . ?
C33 C34 1.363(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C42 1.419(3) . ?
C40 C41 1.357(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.423(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(4) . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.417(3) . ?
C46 C47 1.424(3) . ?
C47 C48 1.392(4) . ?
C47 C52 1.517(4) . ?
C48 C49 1.383(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(4) . ?
C49 C53 1.510(4) . ?
C50 C51 1.396(4) . ?
C50 H50 0.9500 . ?
C51 C54 1.522(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.425(4) . ?
C55 C62 1.513(4) . ?
C55 H55 1.0000 . ?
C56 C57 1.527(4) . ?
C56 H56 1.0000 . ?
C57 C58 1.509(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.514(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.408(4) . ?
C59 H59 1.0000 . ?
C60 C61 1.519(4) . ?
C60 H60 1.0000 . ?
C61 C62 1.518(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.520(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.520(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C65 1.521(6) 2_666 ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 B1 N1 C1 -91.6(3) . . . . ?
C15 B1 N1 C1 137.9(2) . . . . ?
N3 B1 N1 C2 78.2(3) . . . . ?
C15 B1 N1 C2 -52.3(3) . . . . ?
C24 Ir1 N2 C1 159.2(3) . . . . ?
C25 Ir1 N2 C1 162.23(18) . . . . ?
N4 Ir1 N2 C1 69.55(18) . . . . ?
C29 Ir1 N2 C1 -88.52(19) . . . . ?
C28 Ir1 N2 C1 -121.99(19) . . . . ?
C24 Ir1 N2 C7 -14.8(4) . . . . ?
C25 Ir1 N2 C7 -11.8(2) . . . . ?
N4 Ir1 N2 C7 -104.50(19) . . . . ?
C29 Ir1 N2 C7 97.4(2) . . . . ?
C28 Ir1 N2 C7 64.0(2) . . . . ?
N1 B1 N3 C8 76.2(3) . . . . ?
C15 B1 N3 C8 -153.6(2) . . . . ?
N1 B1 N3 C9 -83.1(3) . . . . ?
C15 B1 N3 C9 47.1(3) . . . . ?
C24 Ir1 N4 C14 -64.51(19) . . . . ?
C25 Ir1 N4 C14 -24.18(19) . . . . ?
C29 Ir1 N4 C14 -136.9(2) . . . . ?
C28 Ir1 N4 C14 32.7(5) . . . . ?
N2 Ir1 N4 C14 99.30(19) . . . . ?
C24 Ir1 N4 C8 114.38(18) . . . . ?
C25 Ir1 N4 C8 154.71(18) . . . . ?
C29 Ir1 N4 C8 42.0(3) . . . . ?
C28 Ir1 N4 C8 -148.4(4) . . . . ?
N2 Ir1 N4 C8 -81.80(17) . . . . ?
C7 N2 C1 N1 -179.1(2) . . . . ?
Ir1 N2 C1 N1 6.5(3) . . . . ?
C7 N2 C1 C4 2.4(3) . . . . ?
Ir1 N2 C1 C4 -172.09(18) . . . . ?
C2 N1 C1 N2 -176.7(2) . . . . ?
B1 N1 C1 N2 -5.2(4) . . . . ?
C2 N1 C1 C4 2.1(3) . . . . ?
B1 N1 C1 C4 173.6(2) . . . . ?
C1 N1 C2 C3 -1.5(3) . . . . ?
B1 N1 C2 C3 -173.1(2) . . . . ?
N1 C2 C3 C4 0.4(3) . . . . ?
N2 C1 C4 C5 -1.9(4) . . . . ?
N1 C1 C4 C5 179.4(2) . . . . ?
N2 C1 C4 C3 176.9(2) . . . . ?
N1 C1 C4 C3 -1.8(3) . . . . ?
C2 C3 C4 C5 179.3(3) . . . . ?
C2 C3 C4 C1 0.8(3) . . . . ?
C1 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C1 N2 C7 C6 -1.1(4) . . . . ?
Ir1 N2 C7 C6 173.36(19) . . . . ?
C5 C6 C7 N2 -0.6(4) . . . . ?
C14 N4 C8 N3 -178.6(2) . . . . ?
Ir1 N4 C8 N3 2.4(3) . . . . ?
C14 N4 C8 C11 1.2(3) . . . . ?
Ir1 N4 C8 C11 -177.85(17) . . . . ?
C9 N3 C8 N4 178.4(2) . . . . ?
B1 N3 C8 N4 15.7(4) . . . . ?
C9 N3 C8 C11 -1.3(3) . . . . ?
B1 N3 C8 C11 -164.1(2) . . . . ?
C8 N3 C9 C10 1.8(3) . . . . ?
B1 N3 C9 C10 164.2(2) . . . . ?
N3 C9 C10 C11 -1.5(3) . . . . ?
C9 C10 C11 C12 -177.5(3) . . . . ?
C9 C10 C11 C8 0.7(3) . . . . ?
N4 C8 C11 C12 -0.8(3) . . . . ?
N3 C8 C11 C12 178.9(2) . . . . ?
N4 C8 C11 C10 -179.3(2) . . . . ?
N3 C8 C11 C10 0.4(3) . . . . ?
C10 C11 C12 C13 177.8(2) . . . . ?
C8 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C8 N4 C14 C13 -0.6(3) . . . . ?
Ir1 N4 C14 C13 178.35(18) . . . . ?
C12 C13 C14 N4 -0.3(4) . . . . ?
N3 B1 C15 C16 -154.4(2) . . . . ?
N1 B1 C15 C16 -29.8(3) . . . . ?
N3 B1 C15 C20 31.9(3) . . . . ?
N1 B1 C15 C20 156.5(2) . . . . ?
C20 C15 C16 C17 -6.1(3) . . . . ?
B1 C15 C16 C17 179.9(2) . . . . ?
C20 C15 C16 C21 169.9(2) . . . . ?
B1 C15 C16 C21 -4.2(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C21 C16 C17 C18 -176.4(2) . . . . ?
C16 C17 C18 C19 4.1(4) . . . . ?
C16 C17 C18 C22 -179.5(2) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C22 C18 C19 C20 -178.0(2) . . . . ?
C18 C19 C20 C15 -4.9(4) . . . . ?
C18 C19 C20 C23 171.4(2) . . . . ?
C16 C15 C20 C19 8.5(3) . . . . ?
B1 C15 C20 C19 -177.4(2) . . . . ?
C16 C15 C20 C23 -167.6(2) . . . . ?
B1 C15 C20 C23 6.5(4) . . . . ?
N4 Ir1 C24 C25 93.04(15) . . . . ?
C29 Ir1 C24 C25 -111.65(16) . . . . ?
C28 Ir1 C24 C25 -74.49(16) . . . . ?
N2 Ir1 C24 C25 3.9(4) . . . . ?
C25 Ir1 C24 C31 115.5(3) . . . . ?
N4 Ir1 C24 C31 -151.45(19) . . . . ?
C29 Ir1 C24 C31 3.85(19) . . . . ?
C28 Ir1 C24 C31 41.0(2) . . . . ?
N2 Ir1 C24 C31 119.4(3) . . . . ?
C31 C24 C25 C26 -1.7(4) . . . . ?
Ir1 C24 C25 C26 107.0(2) . . . . ?
C31 C24 C25 Ir1 -108.7(2) . . . . ?
N4 Ir1 C25 C24 -88.80(15) . . . . ?
C29 Ir1 C25 C24 67.50(16) . . . . ?
C28 Ir1 C25 C24 101.87(16) . . . . ?
N2 Ir1 C25 C24 -178.71(13) . . . . ?
C24 Ir1 C25 C26 -118.8(2) . . . . ?
N4 Ir1 C25 C26 152.39(18) . . . . ?
C29 Ir1 C25 C26 -51.3(2) . . . . ?
C28 Ir1 C25 C26 -16.95(19) . . . . ?
N2 Ir1 C25 C26 62.5(2) . . . . ?
C24 C25 C26 C27 -52.8(3) . . . . ?
Ir1 C25 C26 C27 28.7(3) . . . . ?
C25 C26 C27 C28 -25.5(3) . . . . ?
C26 C27 C28 C29 94.2(3) . . . . ?
C26 C27 C28 Ir1 12.0(3) . . . . ?
C24 Ir1 C28 C29 -75.29(16) . . . . ?
C25 Ir1 C28 C29 -114.58(17) . . . . ?
N4 Ir1 C28 C29 -172.7(3) . . . . ?
N2 Ir1 C28 C29 120.57(16) . . . . ?
C24 Ir1 C28 C27 41.8(2) . . . . ?
C25 Ir1 C28 C27 2.5(2) . . . . ?
N4 Ir1 C28 C27 -55.6(5) . . . . ?
C29 Ir1 C28 C27 117.1(3) . . . . ?
N2 Ir1 C28 C27 -122.4(2) . . . . ?
C27 C28 C29 C30 -5.4(4) . . . . ?
Ir1 C28 C29 C30 102.7(3) . . . . ?
C27 C28 C29 Ir1 -108.1(2) . . . . ?
C24 Ir1 C29 C28 101.60(17) . . . . ?
C25 Ir1 C29 C28 64.34(17) . . . . ?
N4 Ir1 C29 C28 176.32(17) . . . . ?
N2 Ir1 C29 C28 -63.26(16) . . . . ?
C24 Ir1 C29 C30 -20.06(18) . . . . ?
C25 Ir1 C29 C30 -57.3(2) . . . . ?
N4 Ir1 C29 C30 54.7(3) . . . . ?
C28 Ir1 C29 C30 -121.7(3) . . . . ?
N2 Ir1 C29 C30 175.08(17) . . . . ?
C28 C29 C30 C31 -47.9(4) . . . . ?
Ir1 C29 C30 C31 33.4(3) . . . . ?
C29 C30 C31 C24 -30.1(3) . . . . ?
C25 C24 C31 C30 94.1(3) . . . . ?
Ir1 C24 C31 C30 13.1(3) . . . . ?
N7 B2 N5 C32 80.9(3) . . . . ?
C46 B2 N5 C32 -149.1(2) . . . . ?
N7 B2 N5 C33 -80.7(3) . . . . ?
C46 B2 N5 C33 49.3(3) . . . . ?
C55 Ir2 N6 C38 -85.5(2) . . . . ?
C56 Ir2 N6 C38 -45.9(2) . . . . ?
C60 Ir2 N6 C38 -140.5(4) . . . . ?
C59 Ir2 N6 C38 23.3(3) . . . . ?
N8 Ir2 N6 C38 99.36(19) . . . . ?
C55 Ir2 N6 C32 97.62(19) . . . . ?
C56 Ir2 N6 C32 137.29(19) . . . . ?
C60 Ir2 N6 C32 42.6(5) . . . . ?
C59 Ir2 N6 C32 -153.6(2) . . . . ?
N8 Ir2 N6 C32 -77.49(18) . . . . ?
N5 B2 N7 C39 -82.7(3) . . . . ?
C46 B2 N7 C39 148.1(2) . . . . ?
N5 B2 N7 C40 79.2(3) . . . . ?
C46 B2 N7 C40 -50.0(3) . . . . ?
C56 Ir2 N8 C45 -12.6(3) . . . . ?
C60 Ir2 N8 C45 90.7(2) . . . . ?
C59 Ir2 N8 C45 53.9(2) . . . . ?
N6 Ir2 N8 C45 -98.75(19) . . . . ?
C56 Ir2 N8 C39 162.50(18) . . . . ?
C60 Ir2 N8 C39 -94.17(19) . . . . ?
C59 Ir2 N8 C39 -130.98(19) . . . . ?
N6 Ir2 N8 C39 76.35(18) . . . . ?
C38 N6 C32 N5 -178.9(2) . . . . ?
Ir2 N6 C32 N5 -1.8(3) . . . . ?
C38 N6 C32 C35 0.1(3) . . . . ?
Ir2 N6 C32 C35 177.21(17) . . . . ?
C33 N5 C32 N6 177.0(2) . . . . ?
B2 N5 C32 N6 12.4(4) . . . . ?
C33 N5 C32 C35 -2.1(3) . . . . ?
B2 N5 C32 C35 -166.7(2) . . . . ?
C32 N5 C33 C34 2.1(3) . . . . ?
B2 N5 C33 C34 166.8(2) . . . . ?
N5 C33 C34 C35 -1.3(3) . . . . ?
N6 C32 C35 C36 0.9(4) . . . . ?
N5 C32 C35 C36 -180.0(2) . . . . ?
N6 C32 C35 C34 -177.8(2) . . . . ?
N5 C32 C35 C34 1.4(3) . . . . ?
C33 C34 C35 C36 -178.3(3) . . . . ?
C33 C34 C35 C32 0.0(3) . . . . ?
C32 C35 C36 C37 -1.3(3) . . . . ?
C34 C35 C36 C37 176.8(3) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C32 N6 C38 C37 -0.8(3) . . . . ?
Ir2 N6 C38 C37 -177.80(18) . . . . ?
C36 C37 C38 N6 0.3(4) . . . . ?
C45 N8 C39 N7 177.8(2) . . . . ?
Ir2 N8 C39 N7 2.3(3) . . . . ?
C45 N8 C39 C42 0.5(3) . . . . ?
Ir2 N8 C39 C42 -174.93(18) . . . . ?
C40 N7 C39 N8 -175.5(2) . . . . ?
B2 N7 C39 N8 -10.7(4) . . . . ?
C40 N7 C39 C42 2.1(3) . . . . ?
B2 N7 C39 C42 166.9(2) . . . . ?
C39 N7 C40 C41 -2.2(3) . . . . ?
B2 N7 C40 C41 -167.1(2) . . . . ?
N7 C40 C41 C42 1.4(3) . . . . ?
N8 C39 C42 C43 -0.9(4) . . . . ?
N7 C39 C42 C43 -178.5(2) . . . . ?
N8 C39 C42 C41 176.3(2) . . . . ?
N7 C39 C42 C41 -1.3(3) . . . . ?
C40 C41 C42 C43 176.4(3) . . . . ?
C40 C41 C42 C39 0.0(3) . . . . ?
C39 C42 C43 C44 0.7(4) . . . . ?
C41 C42 C43 C44 -175.4(3) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C39 N8 C45 C44 0.1(4) . . . . ?
Ir2 N8 C45 C44 175.5(2) . . . . ?
C43 C44 C45 N8 -0.3(4) . . . . ?
N7 B2 C46 C51 156.6(2) . . . . ?
N5 B2 C46 C51 33.0(3) . . . . ?
N7 B2 C46 C47 -30.1(3) . . . . ?
N5 B2 C46 C47 -153.7(2) . . . . ?
C51 C46 C47 C48 -7.7(4) . . . . ?
B2 C46 C47 C48 178.6(2) . . . . ?
C51 C46 C47 C52 167.7(2) . . . . ?
B2 C46 C47 C52 -6.0(4) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C52 C47 C48 C49 -175.1(3) . . . . ?
C47 C48 C49 C50 4.9(4) . . . . ?
C47 C48 C49 C53 -176.5(3) . . . . ?
C48 C49 C50 C51 -3.2(4) . . . . ?
C53 C49 C50 C51 178.3(3) . . . . ?
C49 C50 C51 C46 -4.2(4) . . . . ?
C49 C50 C51 C54 171.0(3) . . . . ?
C47 C46 C51 C50 9.4(4) . . . . ?
B2 C46 C51 C50 -176.8(2) . . . . ?
C47 C46 C51 C54 -165.4(2) . . . . ?
B2 C46 C51 C54 8.3(4) . . . . ?
C60 Ir2 C55 C56 -100.12(17) . . . . ?
C59 Ir2 C55 C56 -64.41(17) . . . . ?
N6 Ir2 C55 C56 88.82(15) . . . . ?
C56 Ir2 C55 C62 120.3(3) . . . . ?
C60 Ir2 C55 C62 20.1(2) . . . . ?
C59 Ir2 C55 C62 55.9(2) . . . . ?
N6 Ir2 C55 C62 -150.9(2) . . . . ?
C62 C55 C56 C57 4.4(4) . . . . ?
Ir2 C55 C56 C57 108.5(2) . . . . ?
C62 C55 C56 Ir2 -104.1(2) . . . . ?
C60 Ir2 C56 C55 77.12(16) . . . . ?
C59 Ir2 C56 C55 114.57(17) . . . . ?
N6 Ir2 C56 C55 -92.07(15) . . . . ?
N8 Ir2 C56 C55 -176.93(14) . . . . ?
C55 Ir2 C56 C57 -117.0(3) . . . . ?
C60 Ir2 C56 C57 -39.9(2) . . . . ?
C59 Ir2 C56 C57 -2.4(2) . . . . ?
N6 Ir2 C56 C57 150.9(2) . . . . ?
N8 Ir2 C56 C57 66.1(3) . . . . ?
C55 C56 C57 C58 -93.2(3) . . . . ?
Ir2 C56 C57 C58 -12.2(4) . . . . ?
C56 C57 C58 C59 25.9(4) . . . . ?
C57 C58 C59 C60 53.4(4) . . . . ?
C57 C58 C59 Ir2 -28.7(4) . . . . ?
C55 Ir2 C59 C60 -67.63(17) . . . . ?
C56 Ir2 C59 C60 -103.45(17) . . . . ?
N6 Ir2 C59 C60 -175.19(16) . . . . ?
N8 Ir2 C59 C60 108.75(16) . . . . ?
C55 Ir2 C59 C58 52.7(2) . . . . ?
C56 Ir2 C59 C58 16.9(2) . . . . ?
C60 Ir2 C59 C58 120.4(3) . . . . ?
N6 Ir2 C59 C58 -54.8(3) . . . . ?
N8 Ir2 C59 C58 -130.9(2) . . . . ?
C58 C59 C60 C61 -0.3(4) . . . . ?
Ir2 C59 C60 C61 105.6(2) . . . . ?
C58 C59 C60 Ir2 -105.8(3) . . . . ?
C55 Ir2 C60 C59 112.08(17) . . . . ?
C56 Ir2 C60 C59 73.13(17) . . . . ?
N6 Ir2 C60 C59 167.8(4) . . . . ?
N8 Ir2 C60 C59 -73.07(16) . . . . ?
C55 Ir2 C60 C61 -6.0(2) . . . . ?
C56 Ir2 C60 C61 -45.0(2) . . . . ?
C59 Ir2 C60 C61 -118.1(3) . . . . ?
N6 Ir2 C60 C61 49.7(6) . . . . ?
N8 Ir2 C60 C61 168.8(2) . . . . ?
C59 C60 C61 C62 -90.4(3) . . . . ?
Ir2 C60 C61 C62 -9.2(3) . . . . ?
C56 C55 C62 C61 50.4(4) . . . . ?
Ir2 C55 C62 C61 -31.1(3) . . . . ?
C60 C61 C62 C55 26.1(4) . . . . ?
C63 C64 C65 C65 -170.4(3) . . . 2_666 ?
