#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201956.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_7201956
loop_
_publ_author_name
'Tong, Bihai'
'Mei, Qunbo'
'Wang, Shuanjin'
'Fang, Yuan'
'Meng, Yuezhong'
'Wang, Biao'
_publ_section_title
;
 Nearly 100% internal phosphorescence efficiency in a polymer
 light-emitting diode using a new iridium complex phosphor
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1636
_journal_paper_doi               10.1039/b800977e
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C66 H48 Cl3 Ir N6 O3'
_chemical_formula_sum            'C66 H48 Cl3 Ir N6 O3'
_chemical_formula_weight         1271.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.444(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6727(19)
_cell_length_b                   20.528(2)
_cell_length_c                   17.462(2)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.63
_cell_volume                     5616.3(11)
_computing_cell_refinement       'SAINT-PLUS (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-PLUS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker AXS SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32998
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  0.5957
_exptl_absorpt_correction_T_min  0.3470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0319
_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)+(0.0327P)²+2.8879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                8790
_reflns_number_total             12234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800977e.txt
_cod_data_source_block           10201m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5616.4(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.744033(9) -0.024208(7) 0.840882(8) 0.02972(5) Uani 1 1 d . . .
Cl1 Cl 0.74536(9) 0.04230(8) 1.16090(6) 0.0687(4) Uani 1 1 d . . .
Cl2 Cl 0.95681(8) -0.22583(6) 0.97305(8) 0.0626(3) Uani 1 1 d . . .
Cl3 Cl 0.50844(10) -0.22313(7) 0.93367(13) 0.1040(6) Uani 1 1 d . . .
C1 C 0.9094(3) 0.04378(19) 0.8567(2) 0.0358(9) Uani 1 1 d . . .
C2 C 0.9926(3) 0.0656(2) 0.8354(2) 0.0394(10) Uani 1 1 d . . .
C3 C 1.0596(3) 0.0832(3) 0.8851(3) 0.0574(13) Uani 1 1 d . . .
H3 H 1.0530 0.0799 0.9377 0.069 Uiso 1 1 calc R . .
C4 C 1.1353(3) 0.1051(3) 0.8570(3) 0.0676(15) Uani 1 1 d . . .
H4 H 1.1787 0.1172 0.8914 0.081 Uiso 1 1 calc R . .
C5 C 1.1490(3) 0.1097(3) 0.7804(3) 0.0642(14) Uani 1 1 d . . .
H5 H 1.2003 0.1263 0.7630 0.077 Uiso 1 1 calc R . .
C6 C 1.0877(3) 0.0900(2) 0.7301(3) 0.0555(12) Uani 1 1 d . . .
H6 H 1.0975 0.0911 0.6778 0.067 Uiso 1 1 calc R . .
C7 C 1.0090(3) 0.0679(2) 0.7564(2) 0.0425(10) Uani 1 1 d . . .
C8 C 0.9444(3) 0.0431(2) 0.7065(2) 0.0455(11) Uani 1 1 d . . .
C9 C 0.8731(3) 0.0441(2) 0.9335(2) 0.0363(9) Uani 1 1 d . . .
C10 C 0.7933(2) 0.01197(18) 0.9396(2) 0.0341(9) Uani 1 1 d . . .
C11 C 0.7558(3) 0.0125(2) 1.0112(2) 0.0401(10) Uani 1 1 d . . .
H11 H 0.7039 -0.0085 1.0175 0.048 Uiso 1 1 calc R . .
C12 C 0.7942(3) 0.0436(2) 1.0723(2) 0.0455(11) Uani 1 1 d . . .
C13 C 0.8686(3) 0.0762(3) 1.0660(3) 0.0582(13) Uani 1 1 d . . .
H13 H 0.8930 0.0977 1.1080 0.070 Uiso 1 1 calc R . .
C14 C 0.9077(3) 0.0770(2) 0.9963(3) 0.0536(12) Uani 1 1 d . . .
H14 H 0.9584 0.1000 0.9913 0.064 Uiso 1 1 calc R . .
C15 C 0.9082(3) 0.0150(3) 0.5766(3) 0.0553(13) Uani 1 1 d . . .
C16 C 0.9195(4) -0.0501(3) 0.5606(3) 0.0674(15) Uani 1 1 d . . .
C17 C 0.8704(5) -0.0748(4) 0.5000(4) 0.087(2) Uani 1 1 d . . .
H17 H 0.8760 -0.1182 0.4859 0.104 Uiso 1 1 calc R . .
C18 C 0.8150(6) -0.0362(5) 0.4618(4) 0.111(3) Uani 1 1 d . . .
H18 H 0.7813 -0.0540 0.4225 0.133 Uiso 1 1 calc R . .
C19 C 0.8065(5) 0.0277(5) 0.4787(4) 0.106(3) Uani 1 1 d . . .
H19 H 0.7685 0.0533 0.4501 0.127 Uiso 1 1 calc R . .
C20 C 0.8532(4) 0.0551(3) 0.5374(4) 0.0763(16) Uani 1 1 d . . .
C21 C 0.9797(5) -0.0911(3) 0.6061(4) 0.104(2) Uani 1 1 d . . .
H21A H 1.0332 -0.0687 0.6124 0.156 Uiso 1 1 calc R . .
H21B H 0.9885 -0.1315 0.5799 0.156 Uiso 1 1 calc R . .
H21C H 0.9564 -0.0996 0.6554 0.156 Uiso 1 1 calc R . .
C22 C 0.8470(6) 0.1256(4) 0.5569(5) 0.133(3) Uani 1 1 d . . .
H22A H 0.8314 0.1302 0.6094 0.200 Uiso 1 1 calc R . .
H22B H 0.8044 0.1458 0.5243 0.200 Uiso 1 1 calc R . .
H22C H 0.9011 0.1462 0.5494 0.200 Uiso 1 1 calc R . .
C23 C 0.7428(2) -0.12039(19) 0.7158(2) 0.0349(9) Uani 1 1 d . . .
C24 C 0.7277(3) -0.1449(2) 0.6389(2) 0.0390(9) Uani 1 1 d . . .
C25 C 0.7722(3) -0.1969(2) 0.6055(2) 0.0474(11) Uani 1 1 d . . .
H25 H 0.8158 -0.2177 0.6332 0.057 Uiso 1 1 calc R . .
C26 C 0.7516(3) -0.2172(3) 0.5325(3) 0.0586(14) Uani 1 1 d . . .
H26 H 0.7808 -0.2520 0.5114 0.070 Uiso 1 1 calc R . .
C27 C 0.6875(3) -0.1862(3) 0.4895(3) 0.0622(14) Uani 1 1 d . . .
H27 H 0.6735 -0.2010 0.4404 0.075 Uiso 1 1 calc R . .
C28 C 0.6455(3) -0.1348(3) 0.5186(3) 0.0561(13) Uani 1 1 d . . .
H28 H 0.6035 -0.1136 0.4894 0.067 Uiso 1 1 calc R . .
C29 C 0.6662(3) -0.1135(2) 0.5941(2) 0.0439(10) Uani 1 1 d . . .
C30 C 0.6262(3) -0.0590(2) 0.6270(2) 0.0454(11) Uani 1 1 d . . .
C31 C 0.7930(2) -0.15020(19) 0.7777(2) 0.0363(9) Uani 1 1 d . . .
C32 C 0.8213(3) -0.2140(2) 0.7793(3) 0.0500(11) Uani 1 1 d . . .
H32 H 0.8073 -0.2414 0.7384 0.060 Uiso 1 1 calc R . .
C33 C 0.8698(3) -0.2380(2) 0.8399(3) 0.0531(12) Uani 1 1 d . . .
H33 H 0.8884 -0.2810 0.8404 0.064 Uiso 1 1 calc R . .
C34 C 0.8898(3) -0.1968(2) 0.8995(2) 0.0419(10) Uani 1 1 d . . .
C35 C 0.8581(2) -0.1346(2) 0.9030(2) 0.0372(9) Uani 1 1 d . . .
H35 H 0.8714 -0.1087 0.9454 0.045 Uiso 1 1 calc R . .
C36 C 0.8059(2) -0.10940(18) 0.8435(2) 0.0314(8) Uani 1 1 d . . .
C37 C 0.5068(3) 0.0119(3) 0.6231(3) 0.0570(13) Uani 1 1 d . . .
C38 C 0.5273(4) 0.0774(3) 0.6232(3) 0.0687(15) Uani 1 1 d . . .
C39 C 0.4708(5) 0.1192(4) 0.6575(3) 0.095(2) Uani 1 1 d . . .
H39 H 0.4823 0.1636 0.6593 0.114 Uiso 1 1 calc R . .
C40 C 0.3988(6) 0.0957(5) 0.6884(4) 0.116(3) Uani 1 1 d . . .
H40 H 0.3615 0.1248 0.7109 0.140 Uiso 1 1 calc R . .
C41 C 0.3787(5) 0.0323(5) 0.6879(4) 0.116(3) Uani 1 1 d . . .
H41 H 0.3283 0.0182 0.7095 0.139 Uiso 1 1 calc R . .
C42 C 0.4345(4) -0.0129(4) 0.6546(4) 0.0842(19) Uani 1 1 d . . .
C43 C 0.6080(5) 0.1014(4) 0.5896(4) 0.112(2) Uani 1 1 d . . .
H43A H 0.6559 0.0856 0.6195 0.168 Uiso 1 1 calc R . .
H43B H 0.6082 0.1482 0.5897 0.168 Uiso 1 1 calc R . .
H43C H 0.6117 0.0859 0.5379 0.168 Uiso 1 1 calc R . .
C44 C 0.4182(5) -0.0842(4) 0.6560(5) 0.136(3) Uani 1 1 d . . .
H44A H 0.4357 -0.1032 0.6087 0.204 Uiso 1 1 calc R . .
H44B H 0.3584 -0.0919 0.6623 0.204 Uiso 1 1 calc R . .
H44C H 0.4500 -0.1035 0.6978 0.204 Uiso 1 1 calc R . .
C45 C 0.5860(3) 0.0518(2) 0.8573(2) 0.0384(9) Uani 1 1 d . . .
C46 C 0.5314(3) 0.1083(2) 0.8608(3) 0.0492(11) Uani 1 1 d . . .
C47 C 0.4492(3) 0.1103(3) 0.8909(4) 0.0820(19) Uani 1 1 d . . .
H47 H 0.4270 0.0732 0.9134 0.098 Uiso 1 1 calc R . .
C48 C 0.4020(4) 0.1653(3) 0.8876(5) 0.104(3) Uani 1 1 d . . .
H48 H 0.3476 0.1651 0.9076 0.125 Uiso 1 1 calc R . .
C49 C 0.4322(4) 0.2214(3) 0.8556(4) 0.091(2) Uani 1 1 d . . .
H49 H 0.3974 0.2580 0.8517 0.109 Uiso 1 1 calc R . .
C50 C 0.5134(3) 0.2235(3) 0.8295(3) 0.0686(15) Uani 1 1 d . . .
H50 H 0.5352 0.2620 0.8097 0.082 Uiso 1 1 calc R . .
C51 C 0.5638(3) 0.1672(2) 0.8329(3) 0.0491(11) Uani 1 1 d . . .
C52 C 0.6515(3) 0.1661(2) 0.8120(2) 0.0442(10) Uani 1 1 d . . .
C53 C 0.5644(3) -0.0155(2) 0.8763(2) 0.0417(10) Uani 1 1 d . . .
C54 C 0.4804(3) -0.0378(3) 0.8823(4) 0.0753(18) Uani 1 1 d . . .
H54 H 0.4352 -0.0091 0.8738 0.090 Uiso 1 1 calc R . .
C55 C 0.4640(3) -0.1011(3) 0.9005(4) 0.084(2) Uani 1 1 d . . .
H55 H 0.4082 -0.1157 0.9056 0.101 Uiso 1 1 calc R . .
C56 C 0.5316(3) -0.1426(2) 0.9110(3) 0.0588(13) Uani 1 1 d . . .
C57 C 0.6139(3) -0.1236(2) 0.8985(2) 0.0434(10) Uani 1 1 d . . .
H57 H 0.6577 -0.1540 0.9028 0.052 Uiso 1 1 calc R . .
C58 C 0.6330(2) -0.05952(19) 0.8797(2) 0.0338(9) Uani 1 1 d . . .
C59 C 0.7720(3) 0.2334(2) 0.7893(3) 0.0488(11) Uani 1 1 d . . .
C60 C 0.8029(4) 0.2517(2) 0.7189(3) 0.0650(15) Uani 1 1 d . . .
C61 C 0.8903(5) 0.2618(3) 0.7171(4) 0.093(2) Uani 1 1 d . . .
H61 H 0.9145 0.2739 0.6712 0.111 Uiso 1 1 calc R . .
C62 C 0.9411(5) 0.2547(4) 0.7791(6) 0.113(3) Uani 1 1 d . . .
H62 H 0.9997 0.2603 0.7752 0.136 Uiso 1 1 calc R . .
C63 C 0.9074(4) 0.2394(3) 0.8482(5) 0.095(2) Uani 1 1 d . . .
H63 H 0.9432 0.2362 0.8913 0.114 Uiso 1 1 calc R . .
C64 C 0.8213(4) 0.2285(2) 0.8549(3) 0.0638(14) Uani 1 1 d . . .
C65 C 0.7447(5) 0.2621(3) 0.6513(3) 0.099(2) Uani 1 1 d . . .
H65A H 0.7151 0.2223 0.6393 0.148 Uiso 1 1 calc R . .
H65B H 0.7774 0.2753 0.6082 0.148 Uiso 1 1 calc R . .
H65C H 0.7040 0.2954 0.6628 0.148 Uiso 1 1 calc R . .
C66 C 0.7860(5) 0.2149(3) 0.9322(3) 0.094(2) Uani 1 1 d . . .
H66A H 0.7317 0.2362 0.9364 0.142 Uiso 1 1 calc R . .
H66B H 0.8247 0.2311 0.9712 0.142 Uiso 1 1 calc R . .
H66C H 0.7788 0.1688 0.9385 0.142 Uiso 1 1 calc R . .
N1 N 0.8560(2) 0.02012(15) 0.80364(17) 0.0329(7) Uani 1 1 d . . .
N2 N 0.8727(2) 0.01809(17) 0.72733(19) 0.0412(8) Uani 1 1 d . . .
N3 N 0.7070(2) -0.06465(16) 0.73575(17) 0.0342(7) Uani 1 1 d . . .
N4 N 0.6472(2) -0.03318(17) 0.69176(19) 0.0419(8) Uani 1 1 d . . .
N5 N 0.6657(2) 0.05794(16) 0.83393(18) 0.0341(7) Uani 1 1 d . . .
N6 N 0.7002(2) 0.11606(17) 0.81249(19) 0.0397(8) Uani 1 1 d . . .
O1 O 0.9633(2) 0.04429(18) 0.63105(18) 0.0647(10) Uani 1 1 d . . .
O2 O 0.5610(2) -0.03109(17) 0.58503(17) 0.0631(10) Uani 1 1 d . . .
O3 O 0.6831(2) 0.22570(14) 0.7930(2) 0.0591(9) 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 0.0033 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'
O O 0.0106 0.0060 '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
C36 Ir1 C10 97.32(15) . . ?
C36 Ir1 C58 95.75(15) . . ?
C10 Ir1 C58 99.24(15) . . ?
C36 Ir1 N3 78.22(14) . . ?
C10 Ir1 N3 173.54(14) . . ?
C58 Ir1 N3 85.94(13) . . ?
C36 Ir1 N5 172.71(13) . . ?
C10 Ir1 N5 87.96(14) . . ?
C58 Ir1 N5 78.37(14) . . ?
N3 Ir1 N5 96.91(12) . . ?
C36 Ir1 N1 88.71(13) . . ?
C10 Ir1 N1 78.43(14) . . ?
C58 Ir1 N1 175.22(14) . . ?
N3 Ir1 N1 96.67(12) . . ?
N5 Ir1 N1 97.31(12) . . ?
N1 C1 C2 119.6(4) . . ?
N1 C1 C9 112.7(3) . . ?
C2 C1 C9 127.6(4) . . ?
C3 C2 C7 116.5(4) . . ?
C3 C2 C1 126.4(4) . . ?
C7 C2 C1 117.0(4) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 C8 122.4(4) . . ?
C2 C7 C8 116.5(4) . . ?
N2 C8 O1 119.5(4) . . ?
N2 C8 C7 125.5(4) . . ?
O1 C8 C7 114.9(4) . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C1 124.8(4) . . ?
C10 C9 C1 115.5(3) . . ?
C11 C10 C9 117.2(4) . . ?
C11 C10 Ir1 127.5(3) . . ?
C9 C10 Ir1 115.2(3) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 Cl1 118.6(3) . . ?
C11 C12 Cl1 119.4(4) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C9 121.3(4) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 124.6(5) . . ?
C20 C15 O1 116.8(5) . . ?
C16 C15 O1 118.3(5) . . ?
C15 C16 C17 115.9(6) . . ?
C15 C16 C21 121.8(6) . . ?
C17 C16 C21 122.4(7) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.0(8) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 120.6(8) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 116.7(7) . . ?
C15 C20 C22 121.1(6) . . ?
C19 C20 C22 122.2(8) . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 118.9(4) . . ?
N3 C23 C31 113.1(3) . . ?
C24 C23 C31 128.0(4) . . ?
C29 C24 C25 117.6(4) . . ?
C29 C24 C23 117.3(4) . . ?
C25 C24 C23 125.1(4) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C30 116.6(4) . . ?
C24 C29 C28 121.4(4) . . ?
C30 C29 C28 122.0(4) . . ?
N4 C30 O2 118.0(4) . . ?
N4 C30 C29 125.4(4) . . ?
O2 C30 C29 116.6(4) . . ?
C32 C31 C36 120.0(4) . . ?
C32 C31 C23 125.4(4) . . ?
C36 C31 C23 114.4(3) . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 118.2(4) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 122.2(4) . . ?
C33 C34 Cl2 118.0(3) . . ?
C35 C34 Cl2 119.8(3) . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 116.5(3) . . ?
C35 C36 Ir1 127.7(3) . . ?
C31 C36 Ir1 115.7(3) . . ?
C42 C37 C38 123.7(6) . . ?
C42 C37 O2 118.3(5) . . ?
C38 C37 O2 117.8(5) . . ?
C39 C38 C37 116.9(6) . . ?
C39 C38 C43 121.6(7) . . ?
C37 C38 C43 121.4(6) . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 122.9(8) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C42 119.6(8) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 116.7(7) . . ?
C37 C42 C44 121.0(7) . . ?
C41 C42 C44 122.2(8) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 C46 120.0(4) . . ?
N5 C45 C53 112.5(4) . . ?
C46 C45 C53 127.5(4) . . ?
C47 C46 C51 116.7(4) . . ?
C47 C46 C45 126.2(4) . . ?
C51 C46 C45 117.2(4) . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 121.7(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 119.3(5) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C46 121.1(4) . . ?
C50 C51 C52 123.2(4) . . ?
C46 C51 C52 115.6(4) . . ?
N6 C52 O3 120.1(4) . . ?
N6 C52 C51 126.0(4) . . ?
O3 C52 C51 113.8(4) . . ?
C54 C53 C58 120.5(4) . . ?
C54 C53 C45 123.2(4) . . ?
C58 C53 C45 115.9(3) . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 118.4(5) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C55 C56 C57 122.0(4) . . ?
C55 C56 Cl3 117.2(4) . . ?
C57 C56 Cl3 120.7(4) . . ?
C56 C57 C58 121.1(4) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 116.7(4) . . ?
C57 C58 Ir1 127.7(3) . . ?
C53 C58 Ir1 114.9(3) . . ?
C64 C59 C60 124.2(5) . . ?
C64 C59 O3 119.5(4) . . ?
C60 C59 O3 116.1(5) . . ?
C59 C60 C61 115.3(6) . . ?
C59 C60 C65 121.5(5) . . ?
C61 C60 C65 123.2(6) . . ?
C62 C61 C60 122.3(7) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C61 C62 C63 120.4(7) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C64 120.9(7) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C63 116.7(6) . . ?
C59 C64 C66 123.7(5) . . ?
C63 C64 C66 119.5(6) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1 N1 N2 124.0(3) . . ?
C1 N1 Ir1 117.5(2) . . ?
N2 N1 Ir1 118.2(2) . . ?
C8 N2 N1 116.9(3) . . ?
C23 N3 N4 123.5(3) . . ?
C23 N3 Ir1 117.8(3) . . ?
N4 N3 Ir1 118.7(2) . . ?
C30 N4 N3 117.3(4) . . ?
C45 N5 N6 123.2(3) . . ?
C45 N5 Ir1 117.5(3) . . ?
N6 N5 Ir1 119.0(2) . . ?
C52 N6 N5 117.6(3) . . ?
C8 O1 C15 120.3(3) . . ?
C30 O2 C37 117.6(3) . . ?
C52 O3 C59 118.5(3) . . ?
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 C36 2.000(4) . ?
Ir1 C10 2.014(4) . ?
Ir1 C58 2.018(4) . ?
Ir1 N3 2.084(3) . ?
Ir1 N5 2.088(3) . ?
Ir1 N1 2.094(3) . ?
Cl1 C12 1.744(4) . ?
Cl2 C34 1.744(4) . ?
Cl3 C56 1.739(5) . ?
C1 N1 1.326(5) . ?
C1 C2 1.436(5) . ?
C1 C9 1.469(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.409(6) . ?
C3 C4 1.370(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.348(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(6) . ?
C8 N2 1.295(5) . ?
C8 O1 1.357(5) . ?
C9 C14 1.388(6) . ?
C9 C10 1.420(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.369(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(6) . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.364(8) . ?
C15 C16 1.377(8) . ?
C15 O1 1.403(6) . ?
C16 C17 1.389(8) . ?
C16 C21 1.479(8) . ?
C17 C18 1.341(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(9) . ?
C19 H19 0.9300 . ?
C20 C22 1.490(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.325(5) . ?
C23 C24 1.447(5) . ?
C23 C31 1.456(5) . ?
C24 C29 1.386(6) . ?
C24 C25 1.410(6) . ?
C25 C26 1.373(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.349(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.419(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.411(6) . ?
C30 N4 1.285(5) . ?
C30 O2 1.368(5) . ?
C31 C32 1.383(6) . ?
C31 C36 1.432(5) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(6) . ?
C35 C36 1.404(5) . ?
C35 H35 0.9300 . ?
C37 C42 1.369(8) . ?
C37 C38 1.382(8) . ?
C37 O2 1.404(6) . ?
C38 C39 1.380(8) . ?
C38 C43 1.490(8) . ?
C39 C40 1.353(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.338(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.410(10) . ?
C41 H41 0.9300 . ?
C42 C44 1.487(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N5 1.329(5) . ?
C45 C46 1.443(6) . ?
C45 C53 1.464(6) . ?
C46 C47 1.403(6) . ?
C46 C51 1.404(6) . ?
C47 C48 1.350(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.370(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.363(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.399(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.431(6) . ?
C52 N6 1.279(5) . ?
C52 O3 1.365(5) . ?
C53 C54 1.400(6) . ?
C53 C58 1.403(6) . ?
C54 C55 1.364(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.369(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(6) . ?
C57 C58 1.390(6) . ?
C57 H57 0.9300 . ?
C59 C64 1.370(7) . ?
C59 C60 1.384(6) . ?
C59 O3 1.406(5) . ?
C60 C61 1.387(8) . ?
C60 C65 1.488(8) . ?
C61 C62 1.335(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.366(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.376(8) . ?
C63 H63 0.9300 . ?
C64 C66 1.497(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N1 N2 1.365(4) . ?
N3 N4 1.360(4) . ?
N5 N6 1.366(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -170.6(4) . . . . ?
C9 C1 C2 C3 9.6(7) . . . . ?
N1 C1 C2 C7 7.5(6) . . . . ?
C9 C1 C2 C7 -172.4(4) . . . . ?
C7 C2 C3 C4 3.9(7) . . . . ?
C1 C2 C3 C4 -178.1(5) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C6 -2.4(9) . . . . ?
C4 C5 C6 C7 3.0(8) . . . . ?
C5 C6 C7 C2 -0.2(7) . . . . ?
C5 C6 C7 C8 -176.2(5) . . . . ?
C3 C2 C7 C6 -3.2(7) . . . . ?
C1 C2 C7 C6 178.5(4) . . . . ?
C3 C2 C7 C8 173.0(4) . . . . ?
C1 C2 C7 C8 -5.2(6) . . . . ?
C6 C7 C8 N2 175.3(5) . . . . ?
C2 C7 C8 N2 -0.9(7) . . . . ?
C6 C7 C8 O1 -2.0(7) . . . . ?
C2 C7 C8 O1 -178.2(4) . . . . ?
N1 C1 C9 C14 -167.2(4) . . . . ?
C2 C1 C9 C14 12.6(7) . . . . ?
N1 C1 C9 C10 7.8(5) . . . . ?
C2 C1 C9 C10 -172.4(4) . . . . ?
C14 C9 C10 C11 -3.3(6) . . . . ?
C1 C9 C10 C11 -178.6(4) . . . . ?
C14 C9 C10 Ir1 172.8(3) . . . . ?
C1 C9 C10 Ir1 -2.5(5) . . . . ?
C36 Ir1 C10 C11 -99.1(4) . . . . ?
C58 Ir1 C10 C11 -2.0(4) . . . . ?
N3 Ir1 C10 C11 -145.1(11) . . . . ?
N5 Ir1 C10 C11 75.9(4) . . . . ?
N1 Ir1 C10 C11 173.7(4) . . . . ?
C36 Ir1 C10 C9 85.3(3) . . . . ?
C58 Ir1 C10 C9 -177.6(3) . . . . ?
N3 Ir1 C10 C9 39.3(14) . . . . ?
N5 Ir1 C10 C9 -99.8(3) . . . . ?
N1 Ir1 C10 C9 -1.9(3) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
Ir1 C10 C11 C12 -174.7(3) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C10 C11 C12 Cl1 -179.4(3) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
Cl1 C12 C13 C14 179.5(4) . . . . ?
C12 C13 C14 C9 -1.3(8) . . . . ?
C10 C9 C14 C13 3.6(7) . . . . ?
C1 C9 C14 C13 178.4(5) . . . . ?
C20 C15 C16 C17 0.1(7) . . . . ?
O1 C15 C16 C17 -172.5(4) . . . . ?
C20 C15 C16 C21 -179.3(5) . . . . ?
O1 C15 C16 C21 8.1(7) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C21 C16 C17 C18 178.2(6) . . . . ?
C16 C17 C18 C19 2.1(11) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C16 C15 C20 C19 0.2(8) . . . . ?
O1 C15 C20 C19 172.9(5) . . . . ?
C16 C15 C20 C22 -178.0(6) . . . . ?
O1 C15 C20 C22 -5.3(8) . . . . ?
C18 C19 C20 C15 0.6(10) . . . . ?
C18 C19 C20 C22 178.8(7) . . . . ?
N3 C23 C24 C29 -9.5(5) . . . . ?
C31 C23 C24 C29 169.3(4) . . . . ?
N3 C23 C24 C25 168.7(4) . . . . ?
C31 C23 C24 C25 -12.4(6) . . . . ?
C29 C24 C25 C26 -3.1(6) . . . . ?
C23 C24 C25 C26 178.7(4) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C26 C27 C28 C29 -1.3(7) . . . . ?
C25 C24 C29 C30 -176.2(4) . . . . ?
C23 C24 C29 C30 2.2(6) . . . . ?
C25 C24 C29 C28 3.0(6) . . . . ?
C23 C24 C29 C28 -178.6(4) . . . . ?
C27 C28 C29 C24 -0.8(7) . . . . ?
C27 C28 C29 C30 178.3(4) . . . . ?
C24 C29 C30 N4 6.3(7) . . . . ?
C28 C29 C30 N4 -172.9(4) . . . . ?
C24 C29 C30 O2 -175.2(4) . . . . ?
C28 C29 C30 O2 5.6(6) . . . . ?
N3 C23 C31 C32 164.8(4) . . . . ?
C24 C23 C31 C32 -14.1(7) . . . . ?
N3 C23 C31 C36 -9.7(5) . . . . ?
C24 C23 C31 C36 171.3(4) . . . . ?
C36 C31 C32 C33 -6.8(7) . . . . ?
C23 C31 C32 C33 179.0(4) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 C35 4.9(7) . . . . ?
C32 C33 C34 Cl2 -175.9(4) . . . . ?
C33 C34 C35 C36 -2.6(7) . . . . ?
Cl2 C34 C35 C36 178.2(3) . . . . ?
C34 C35 C36 C31 -4.2(6) . . . . ?
C34 C35 C36 Ir1 173.6(3) . . . . ?
C32 C31 C36 C35 8.7(6) . . . . ?
C23 C31 C36 C35 -176.4(3) . . . . ?
C32 C31 C36 Ir1 -169.3(3) . . . . ?
C23 C31 C36 Ir1 5.5(4) . . . . ?
C10 Ir1 C36 C35 6.5(4) . . . . ?
C58 Ir1 C36 C35 -93.6(3) . . . . ?
N3 Ir1 C36 C35 -178.2(4) . . . . ?
N5 Ir1 C36 C35 -129.6(10) . . . . ?
N1 Ir1 C36 C35 84.7(3) . . . . ?
C10 Ir1 C36 C31 -175.7(3) . . . . ?
C58 Ir1 C36 C31 84.2(3) . . . . ?
N3 Ir1 C36 C31 -0.4(3) . . . . ?
N5 Ir1 C36 C31 48.2(11) . . . . ?
N1 Ir1 C36 C31 -97.5(3) . . . . ?
C42 C37 C38 C39 0.2(8) . . . . ?
O2 C37 C38 C39 176.7(4) . . . . ?
C42 C37 C38 C43 178.6(6) . . . . ?
O2 C37 C38 C43 -4.9(7) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C43 C38 C39 C40 -179.1(6) . . . . ?
C38 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 0.5(13) . . . . ?
C38 C37 C42 C41 0.6(8) . . . . ?
O2 C37 C42 C41 -175.9(5) . . . . ?
C38 C37 C42 C44 -177.0(6) . . . . ?
O2 C37 C42 C44 6.5(8) . . . . ?
C40 C41 C42 C37 -0.9(10) . . . . ?
C40 C41 C42 C44 176.7(7) . . . . ?
N5 C45 C46 C47 -173.6(5) . . . . ?
C53 C45 C46 C47 7.0(8) . . . . ?
N5 C45 C46 C51 5.1(7) . . . . ?
C53 C45 C46 C51 -174.3(4) . . . . ?
C51 C46 C47 C48 4.7(9) . . . . ?
C45 C46 C47 C48 -176.6(6) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C47 C48 C49 C50 -3.3(12) . . . . ?
C48 C49 C50 C51 2.7(10) . . . . ?
C49 C50 C51 C46 1.6(9) . . . . ?
C49 C50 C51 C52 -175.4(6) . . . . ?
C47 C46 C51 C50 -5.2(8) . . . . ?
C45 C46 C51 C50 175.9(5) . . . . ?
C47 C46 C51 C52 172.0(5) . . . . ?
C45 C46 C51 C52 -6.9(7) . . . . ?
C50 C51 C52 N6 -178.6(5) . . . . ?
C46 C51 C52 N6 4.2(7) . . . . ?
C50 C51 C52 O3 3.8(7) . . . . ?
C46 C51 C52 O3 -173.4(4) . . . . ?
N5 C45 C53 C54 -162.4(5) . . . . ?
C46 C45 C53 C54 17.1(8) . . . . ?
N5 C45 C53 C58 10.3(5) . . . . ?
C46 C45 C53 C58 -170.2(4) . . . . ?
C58 C53 C54 C55 7.8(9) . . . . ?
C45 C53 C54 C55 -179.8(5) . . . . ?
C53 C54 C55 C56 -1.5(10) . . . . ?
C54 C55 C56 C57 -4.7(10) . . . . ?
C54 C55 C56 Cl3 -179.7(5) . . . . ?
C55 C56 C57 C58 4.5(8) . . . . ?
Cl3 C56 C57 C58 179.4(3) . . . . ?
C56 C57 C58 C53 1.8(6) . . . . ?
C56 C57 C58 Ir1 -168.1(4) . . . . ?
C54 C53 C58 C57 -7.8(7) . . . . ?
C45 C53 C58 C57 179.3(4) . . . . ?
C54 C53 C58 Ir1 163.5(4) . . . . ?
C45 C53 C58 Ir1 -9.4(5) . . . . ?
C36 Ir1 C58 C57 -1.0(4) . . . . ?
C10 Ir1 C58 C57 -99.4(4) . . . . ?
N3 Ir1 C58 C57 76.7(4) . . . . ?
N5 Ir1 C58 C57 174.6(4) . . . . ?
N1 Ir1 C58 C57 -160.0(14) . . . . ?
C36 Ir1 C58 C53 -171.1(3) . . . . ?
C10 Ir1 C58 C53 90.5(3) . . . . ?
N3 Ir1 C58 C53 -93.4(3) . . . . ?
N5 Ir1 C58 C53 4.5(3) . . . . ?
N1 Ir1 C58 C53 29.9(18) . . . . ?
C64 C59 C60 C61 3.6(8) . . . . ?
O3 C59 C60 C61 177.3(5) . . . . ?
C64 C59 C60 C65 -174.2(5) . . . . ?
O3 C59 C60 C65 -0.4(7) . . . . ?
C59 C60 C61 C62 -0.5(10) . . . . ?
C65 C60 C61 C62 177.2(7) . . . . ?
C60 C61 C62 C63 -2.4(12) . . . . ?
C61 C62 C63 C64 2.4(12) . . . . ?
C60 C59 C64 C63 -3.6(8) . . . . ?
O3 C59 C64 C63 -177.1(5) . . . . ?
C60 C59 C64 C66 173.8(5) . . . . ?
O3 C59 C64 C66 0.3(7) . . . . ?
C62 C63 C64 C59 0.5(10) . . . . ?
C62 C63 C64 C66 -177.0(6) . . . . ?
C2 C1 N1 N2 -3.7(6) . . . . ?
C9 C1 N1 N2 176.1(3) . . . . ?
C2 C1 N1 Ir1 170.6(3) . . . . ?
C9 C1 N1 Ir1 -9.6(4) . . . . ?
C36 Ir1 N1 C1 -91.1(3) . . . . ?
C10 Ir1 N1 C1 6.6(3) . . . . ?
C58 Ir1 N1 C1 68.0(17) . . . . ?
N3 Ir1 N1 C1 -169.1(3) . . . . ?
N5 Ir1 N1 C1 93.0(3) . . . . ?
C36 Ir1 N1 N2 83.6(3) . . . . ?
C10 Ir1 N1 N2 -178.7(3) . . . . ?
C58 Ir1 N1 N2 -117.4(16) . . . . ?
N3 Ir1 N1 N2 5.6(3) . . . . ?
N5 Ir1 N1 N2 -92.3(3) . . . . ?
O1 C8 N2 N1 -178.0(4) . . . . ?
C7 C8 N2 N1 4.9(7) . . . . ?
C1 N1 N2 C8 -2.5(6) . . . . ?
Ir1 N1 N2 C8 -176.7(3) . . . . ?
C24 C23 N3 N4 9.4(5) . . . . ?
C31 C23 N3 N4 -169.6(3) . . . . ?
C24 C23 N3 Ir1 -171.3(3) . . . . ?
C31 C23 N3 Ir1 9.7(4) . . . . ?
C36 Ir1 N3 C23 -5.4(3) . . . . ?
C10 Ir1 N3 C23 41.4(13) . . . . ?
C58 Ir1 N3 C23 -102.1(3) . . . . ?
N5 Ir1 N3 C23 -179.9(3) . . . . ?
N1 Ir1 N3 C23 81.9(3) . . . . ?
C36 Ir1 N3 N4 173.9(3) . . . . ?
C10 Ir1 N3 N4 -139.3(11) . . . . ?
C58 Ir1 N3 N4 77.2(3) . . . . ?
N5 Ir1 N3 N4 -0.6(3) . . . . ?
N1 Ir1 N3 N4 -98.8(3) . . . . ?
O2 C30 N4 N3 174.5(4) . . . . ?
C29 C30 N4 N3 -7.0(6) . . . . ?
C23 N3 N4 C30 -1.3(6) . . . . ?
Ir1 N3 N4 C30 179.5(3) . . . . ?
C46 C45 N5 N6 0.0(6) . . . . ?
C53 C45 N5 N6 179.5(3) . . . . ?
C46 C45 N5 Ir1 174.0(3) . . . . ?
C53 C45 N5 Ir1 -6.5(5) . . . . ?
C36 Ir1 N5 C45 38.0(12) . . . . ?
C10 Ir1 N5 C45 -98.6(3) . . . . ?
C58 Ir1 N5 C45 1.3(3) . . . . ?
N3 Ir1 N5 C45 85.7(3) . . . . ?
N1 Ir1 N5 C45 -176.6(3) . . . . ?
C36 Ir1 N5 N6 -147.8(10) . . . . ?
C10 Ir1 N5 N6 75.7(3) . . . . ?
C58 Ir1 N5 N6 175.6(3) . . . . ?
N3 Ir1 N5 N6 -100.1(3) . . . . ?
N1 Ir1 N5 N6 -2.4(3) . . . . ?
O3 C52 N6 N5 178.3(4) . . . . ?
C51 C52 N6 N5 0.9(7) . . . . ?
C45 N5 N6 C52 -3.1(6) . . . . ?
Ir1 N5 N6 C52 -177.0(3) . . . . ?
N2 C8 O1 C15 -4.1(7) . . . . ?
C7 C8 O1 C15 173.4(4) . . . . ?
C20 C15 O1 C8 98.9(6) . . . . ?
C16 C15 O1 C8 -87.9(5) . . . . ?
N4 C30 O2 C37 -16.9(6) . . . . ?
C29 C30 O2 C37 164.5(4) . . . . ?
C42 C37 O2 C30 -91.8(6) . . . . ?
C38 C37 O2 C30 91.5(5) . . . . ?
N6 C52 O3 C59 -12.6(6) . . . . ?
C51 C52 O3 C59 165.1(4) . . . . ?
C64 C59 O3 C52 -66.5(6) . . . . ?
C60 C59 O3 C52 119.4(5) . . . . ?
