#------------------------------------------------------------------------------
#$Date: 2021-11-04 02:00:01 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708697.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_7708697
loop_
_publ_author_name
'Li, Qiuxia'
'Shi, Chao'
'Huang, Manli'
'Zhang, Xinghua'
'Sun, Fangxiang'
'Zheng, Ying'
'Yan, Hong'
'Yang, Chuluo'
'Yuan, Aihua'
_publ_section_title
;
 Three types of charged ligand-based neutral phosphorescent iridium(iii)
 complexes featuring nido-carborane: synthesis, structures, and solution
 processed organic light-emitting diode applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02990H
_journal_year                    2021
_chemical_formula_moiety         'C42 H50 B9 Ir N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H54 B9 Cl4 Ir N4'
_chemical_formula_weight         1070.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.597(3)
_cell_angle_beta                 91.556(3)
_cell_angle_gamma                116.084(3)
_cell_formula_units_Z            2
_cell_length_a                   12.292(3)
_cell_length_b                   13.345(3)
_cell_length_c                   16.243(4)
_cell_measurement_reflns_used    2949
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      17.58
_cell_measurement_theta_min      2.30
_cell_volume                     2361.2(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30929
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8747
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+2.7943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6891
_reflns_number_total             8747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02990h2.cif
_cod_data_source_block           Ir3
_cod_original_cell_volume        2361.3(9)
_cod_database_code               7708697
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8956(10) 0.3141(9) 0.6373(6) 0.037(3) Uani 1 1 d D . . . .
H1 H 0.839(6) 0.228(3) 0.604(4) 0.044 Uiso 1 1 d D U . . .
B2 B 1.0278(11) 0.4160(10) 0.5984(6) 0.043(3) Uani 1 1 d D . . . .
H2 H 1.063(7) 0.403(7) 0.538(3) 0.051 Uiso 1 1 d D U . . .
H23 H 1.000(8) 0.476(4) 0.605(5) 0.051 Uiso 1 1 d D U . . .
B3 B 1.0363(9) 0.5469(8) 0.6464(5) 0.025(2) Uani 1 1 d D . . . .
H3 H 1.082(6) 0.628(3) 0.625(4) 0.031 Uiso 1 1 d D U . . .
B4 B 0.9375(9) 0.4669(8) 0.7888(6) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.9063 0.4839 0.8510 0.034 Uiso 1 1 calc R U . . .
B5 B 0.9192(9) 0.3322(8) 0.7474(7) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.8762 0.2595 0.7824 0.042 Uiso 1 1 calc R U . . .
B6 B 1.0410(10) 0.3511(9) 0.6841(7) 0.040(3) Uani 1 1 d . . . . .
H6 H 1.0813 0.2901 0.6771 0.048 Uiso 1 1 calc R U . . .
B7 B 1.1326(9) 0.5006(9) 0.6884(6) 0.032(2) Uani 1 1 d . . . . .
H7 H 1.2331 0.5404 0.6836 0.038 Uiso 1 1 calc R U . . .
B8 B 1.0668(8) 0.5702(8) 0.7539(5) 0.026(2) Uani 1 1 d . . . . .
H8 H 1.1219 0.6552 0.7926 0.031 Uiso 1 1 calc R U . . .
B9 B 1.0676(9) 0.4455(8) 0.7796(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 1.1249 0.4467 0.8349 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4401(7) 0.7709(6) 0.5757(5) 0.0263(18) Uani 1 1 d . . . . .
C2 C 0.3449(8) 0.7030(7) 0.5149(5) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.3001 0.7346 0.4884 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3154(8) 0.5902(7) 0.4929(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.2486 0.5426 0.4529 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3850(8) 0.5474(7) 0.5302(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.3668 0.4699 0.5160 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4797(7) 0.6178(6) 0.5876(5) 0.0251(18) Uani 1 1 d . . . . .
H5A H 0.5281 0.5878 0.6116 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5724(7) 0.9421(6) 0.6709(4) 0.0215(17) Uani 1 1 d . . . . .
C7 C 0.4731(7) 0.8896(6) 0.6084(5) 0.0248(18) Uani 1 1 d . . . . .
C8 C 0.4144(8) 0.9492(7) 0.5800(5) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.3484 0.9125 0.5376 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4516(8) 1.0611(7) 0.6131(5) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.4115 1.1015 0.5936 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5468(8) 1.1137(7) 0.6742(5) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.5721 1.1906 0.6973 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6073(7) 1.0560(6) 0.7031(5) 0.0285(19) Uani 1 1 d . . . . .
H11A H 0.6732 1.0945 0.7454 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8192(7) 0.8049(6) 0.5839(4) 0.0228(17) Uani 1 1 d . . . . .
C13 C 0.8829(8) 0.8105(7) 0.5135(5) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.9253 0.7660 0.5035 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8839(8) 0.8815(7) 0.4583(5) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.9247 0.8840 0.4092 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8252(7) 0.9488(7) 0.4748(5) 0.0289(19) Uani 1 1 d . . . . .
H15A H 0.8276 1.0005 0.4391 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7634(8) 0.9379(7) 0.5447(5) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.7219 0.9831 0.5556 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7285(7) 0.7288(6) 0.7085(4) 0.0202(16) Uani 1 1 d . . . . .
C18 C 0.8096(7) 0.7317(6) 0.6475(4) 0.0194(16) Uani 1 1 d . . . . .
C19 C 0.8755(7) 0.6690(6) 0.6469(4) 0.0212(17) Uani 1 1 d . . . . .
H19A H 0.9310 0.6752 0.6060 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8612(7) 0.5971(6) 0.7055(4) 0.0233(17) Uani 1 1 d . . . . .
C21 C 0.7780(7) 0.5917(6) 0.7638(5) 0.0250(18) Uani 1 1 d . . . . .
H21A H 0.7638 0.5419 0.8034 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7157(7) 0.6561(6) 0.7657(5) 0.0265(18) Uani 1 1 d . . . . .
H22A H 0.6620 0.6508 0.8077 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9257(7) 0.5235(6) 0.7014(4) 0.0240(17) Uani 1 1 d . . . . .
C24 C 0.8432(9) 0.3913(7) 0.6988(6) 0.043(2) Uani 1 1 d D . . . .
H24A H 0.743(2) 0.357(7) 0.701(5) 0.051 Uiso 1 1 d D U . . .
C25 C 0.7449(7) 0.9526(6) 0.8668(4) 0.0221(17) Uani 1 1 d . . . . .
C26 C 0.8254(8) 1.0293(7) 0.9313(5) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.8010 1.0251 0.9862 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9399(7) 1.1123(6) 0.9212(5) 0.0278(19) Uani 1 1 d . . . . .
C28 C 0.9681(7) 1.1130(7) 0.8381(5) 0.0297(19) Uani 1 1 d . . . . .
H28A H 1.0443 1.1681 0.8258 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8880(7) 1.0361(6) 0.7747(5) 0.0258(18) Uani 1 1 d . . . . .
H29A H 0.9111 1.0392 0.7194 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6239(7) 0.8623(6) 0.8745(5) 0.0245(18) Uani 1 1 d . . . . .
C31 C 0.5753(8) 0.8358(7) 0.9481(5) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.6212 0.8796 0.9991 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4604(8) 0.7465(7) 0.9505(5) 0.037(2) Uani 1 1 d D . . . .
C33 C 0.3972(8) 0.6886(7) 0.8724(5) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.3178 0.6279 0.8695 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4484(7) 0.7183(7) 0.8008(5) 0.0273(18) Uani 1 1 d . . . . .
H34A H 0.4023 0.6778 0.7492 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0278(8) 1.2000(7) 0.9915(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 1.0015(9) 1.1563(8) 1.0747(5) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.9205 1.1464 1.0881 0.081 Uiso 1 1 calc R U . . .
H36B H 1.0627 1.2108 1.1188 0.081 Uiso 1 1 calc R U . . .
H36C H 1.0044 1.0835 1.0705 0.081 Uiso 1 1 calc R U . . .
C37 C 1.0108(12) 1.3061(9) 0.9973(7) 0.075(4) Uani 1 1 d . . . . .
H37A H 0.9303 1.2908 1.0153 0.113 Uiso 1 1 calc R U . . .
H37B H 1.0173 1.3304 0.9425 0.113 Uiso 1 1 calc R U . . .
H37C H 1.0737 1.3661 1.0378 0.113 Uiso 1 1 calc R U . . .
C38 C 1.1586(9) 1.2271(12) 0.9755(8) 0.088(5) Uani 1 1 d . . . . .
H38A H 1.1819 1.2708 0.9295 0.132 Uiso 1 1 calc R U . . .
H38B H 1.1655 1.1566 0.9608 0.132 Uiso 1 1 calc R U . . .
H38C H 1.2128 1.2715 1.0260 0.132 Uiso 1 1 calc R U . . .
Ir1 Ir 0.65093(3) 0.83835(2) 0.69700(2) 0.01946(11) Uani 1 1 d . . . . .
N1 N 0.5083(6) 0.7271(5) 0.6118(3) 0.0214(14) Uani 1 1 d . . . . .
N2 N 0.7571(6) 0.8682(5) 0.5991(4) 0.0212(14) Uani 1 1 d . . . . .
N3 N 0.7767(6) 0.9551(5) 0.7869(4) 0.0217(14) Uani 1 1 d . . . . .
N4 N 0.5607(6) 0.8020(5) 0.7992(4) 0.0208(14) Uani 1 1 d . . . . .
C43A C 0.257(4) 0.912(4) 0.7599(15) 0.089(7) Uani 0.532(17) 1 d D U P A 1
H43A H 0.1947 0.8335 0.7422 0.106 Uiso 0.532(17) 1 calc R U P A 1
H43B H 0.3176 0.9306 0.7183 0.106 Uiso 0.532(17) 1 calc R U P A 1
Cl1A Cl 0.329(2) 0.922(2) 0.8545(12) 0.100(5) Uani 0.532(17) 1 d D U P A 1
Cl2A Cl 0.1885(10) 1.0015(12) 0.7607(6) 0.094(3) Uani 0.532(17) 1 d D U P A 1
C43Z C 0.281(3) 0.898(4) 0.7621(13) 0.069(6) Uani 0.468(17) 1 d D U P A 2
H43C H 0.2650 0.8205 0.7364 0.083 Uiso 0.468(17) 1 calc R U P A 2
H43D H 0.3520 0.9518 0.7374 0.083 Uiso 0.468(17) 1 calc R U P A 2
Cl1Z Cl 0.3179(18) 0.9144(17) 0.8671(10) 0.054(3) Uani 0.468(17) 1 d D U P A 2
Cl2Z Cl 0.1552(9) 0.9192(15) 0.7374(7) 0.100(4) Uani 0.468(17) 1 d D U P A 2
C43B C 0.340(2) 0.338(3) 0.7006(13) 0.080(6) Uani 0.476(3) 1 d D U P B 3
H43E H 0.2803 0.3549 0.6704 0.096 Uiso 0.476(3) 1 calc R U P B 3
H43F H 0.2960 0.2589 0.7108 0.096 Uiso 0.476(3) 1 calc R U P B 3
Cl1B Cl 0.4514(10) 0.3458(9) 0.6362(6) 0.046(2) Uani 0.476(3) 1 d D U P B 3
Cl2B Cl 0.3867(8) 0.4249(7) 0.7951(5) 0.085(2) Uani 0.476(3) 1 d D U P B 3
C43Y C 0.351(3) 0.349(2) 0.709(2) 0.078(6) Uani 0.411(3) 1 d D U P C 4
H43G H 0.3780 0.4114 0.7572 0.094 Uiso 0.411(3) 1 calc R U P C 4
H43H H 0.2917 0.3576 0.6716 0.094 Uiso 0.411(3) 1 calc R U P C 4
Cl1Y Cl 0.4745(15) 0.3604(19) 0.6564(11) 0.091(5) Uani 0.411(3) 1 d D U P C 4
Cl2Y Cl 0.2781(7) 0.2221(8) 0.7455(5) 0.076(2) Uani 0.411(3) 1 d D U P C 4
C43 C 0.424(8) 0.404(5) 0.727(4) 0.081(8) Uani 0.112(3) 1 d D U P D 5
H43I H 0.4187 0.4743 0.7192 0.098 Uiso 0.112(3) 1 calc R U P D 5
H43J H 0.5061 0.4266 0.7545 0.098 Uiso 0.112(3) 1 calc R U P D 5
Cl1 Cl 0.409(4) 0.326(5) 0.630(2) 0.088(8) Uani 0.112(3) 1 d D U P D 5
Cl2 Cl 0.317(3) 0.334(4) 0.7912(19) 0.090(7) Uani 0.112(3) 1 d D U P D 5
C39A C 0.4043(13) 0.7220(13) 1.0325(8) 0.055(4) Uani 0.670(14) 1 d D U P E 6
C40A C 0.4987(14) 0.7277(16) 1.0983(8) 0.068(5) Uani 0.670(14) 1 d D U P E 6
H40A H 0.5231 0.6680 1.0809 0.102 Uiso 0.670(14) 1 calc R U P E 6
H40B H 0.4636 0.7173 1.1518 0.102 Uiso 0.670(14) 1 calc R U P E 6
H40C H 0.5701 0.8016 1.1044 0.102 Uiso 0.670(14) 1 calc R U P E 6
C41A C 0.2943(13) 0.6068(12) 1.0205(9) 0.074(5) Uani 0.670(14) 1 d D U P E 6
H41A H 0.3206 0.5477 1.0061 0.110 Uiso 0.670(14) 1 calc R U P E 6
H41B H 0.2369 0.6022 0.9754 0.110 Uiso 0.670(14) 1 calc R U P E 6
H41C H 0.2545 0.5962 1.0723 0.110 Uiso 0.670(14) 1 calc R U P E 6
C42A C 0.3615(15) 0.8122(13) 1.0637(9) 0.070(5) Uani 0.670(14) 1 d D U P E 6
H42A H 0.2984 0.8076 1.0230 0.106 Uiso 0.670(14) 1 calc R U P E 6
H42B H 0.4307 0.8876 1.0702 0.106 Uiso 0.670(14) 1 calc R U P E 6
H42C H 0.3283 0.7987 1.1175 0.106 Uiso 0.670(14) 1 calc R U P E 6
C39Z C 0.408(2) 0.7031(19) 1.0292(12) 0.061(7) Uani 0.330(14) 1 d D U P E 7
C40Z C 0.495(3) 0.773(3) 1.1066(10) 0.073(8) Uani 0.330(14) 1 d D U P E 7
H40D H 0.5738 0.7722 1.1010 0.110 Uiso 0.330(14) 1 calc R U P E 7
H40E H 0.4609 0.7410 1.1562 0.110 Uiso 0.330(14) 1 calc R U P E 7
H40F H 0.5063 0.8512 1.1123 0.110 Uiso 0.330(14) 1 calc R U P E 7
C41Z C 0.383(3) 0.5797(17) 1.0265(17) 0.069(8) Uani 0.330(14) 1 d D U P E 7
H41D H 0.4599 0.5748 1.0297 0.103 Uiso 0.330(14) 1 calc R U P E 7
H41E H 0.3341 0.5348 0.9742 0.103 Uiso 0.330(14) 1 calc R U P E 7
H41F H 0.3378 0.5504 1.0738 0.103 Uiso 0.330(14) 1 calc R U P E 7
C42Z C 0.288(2) 0.711(3) 1.0374(17) 0.071(7) Uani 0.330(14) 1 d D U P E 7
H42D H 0.2251 0.6530 0.9955 0.107 Uiso 0.330(14) 1 calc R U P E 7
H42E H 0.2989 0.7858 1.0286 0.107 Uiso 0.330(14) 1 calc R U P E 7
H42F H 0.2622 0.6982 1.0933 0.107 Uiso 0.330(14) 1 calc R U P E 7
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'
B B 0.0013 0.0007 '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'
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
C24 B1 B6 104.9(7) . . ?
C24 B1 B5 59.0(5) . . ?
B6 B1 B5 60.8(6) . . ?
C24 B1 B2 104.9(7) . . ?
B6 B1 B2 60.0(6) . . ?
B5 B1 B2 109.3(7) . . ?
C24 B1 H1 125(5) . . ?
B6 B1 H1 121(4) . . ?
B5 B1 H1 118(4) . . ?
B2 B1 H1 123(4) . . ?
B3 B2 B6 103.5(7) . . ?
B3 B2 B1 102.9(7) . . ?
B6 B2 B1 58.7(6) . . ?
B3 B2 B7 57.5(5) . . ?
B6 B2 B7 60.4(6) . . ?
B1 B2 B7 106.4(7) . . ?
B3 B2 H2 124(5) . . ?
B6 B2 H2 123(5) . . ?
B1 B2 H2 126(5) . . ?
B7 B2 H2 120(5) . . ?
B3 B2 H23 27(5) . . ?
B6 B2 H23 121(5) . . ?
B1 B2 H23 94(5) . . ?
B7 B2 H23 84(5) . . ?
H2 B2 H23 116(7) . . ?
C23 B3 B7 109.6(6) . . ?
C23 B3 B8 62.2(5) . . ?
B7 B3 B8 61.2(5) . . ?
C23 B3 B2 109.1(7) . . ?
B7 B3 B2 62.2(5) . . ?
B8 B3 B2 112.9(7) . . ?
C23 B3 H23 99(5) . . ?
B7 B3 H23 89(5) . . ?
B8 B3 H23 131(5) . . ?
B2 B3 H23 27(5) . . ?
C23 B3 H3 120(4) . . ?
B7 B3 H3 114(4) . . ?
B8 B3 H3 108(4) . . ?
B2 B3 H3 127(4) . . ?
H23 B3 H3 120(6) . . ?
C23 B4 C24 55.0(5) . . ?
C23 B4 B5 103.3(6) . . ?
C24 B4 B5 58.6(5) . . ?
C23 B4 B9 104.6(6) . . ?
C24 B4 B9 105.3(7) . . ?
B5 B4 B9 61.5(6) . . ?
C23 B4 B8 59.2(5) . . ?
C24 B4 B8 104.5(6) . . ?
B5 B4 B8 110.0(7) . . ?
B9 B4 B8 60.7(5) . . ?
C23 B4 H4 125.9 . . ?
C24 B4 H4 125.3 . . ?
B5 B4 H4 121.5 . . ?
B9 B4 H4 122.0 . . ?
B8 B4 H4 121.0 . . ?
C24 B5 B4 60.2(5) . . ?
C24 B5 B1 57.8(6) . . ?
B4 B5 B1 108.6(7) . . ?
C24 B5 B6 102.6(7) . . ?
B4 B5 B6 106.9(7) . . ?
B1 B5 B6 59.0(6) . . ?
C24 B5 B9 104.9(7) . . ?
B4 B5 B9 59.4(6) . . ?
B1 B5 B9 107.9(7) . . ?
B6 B5 B9 60.0(6) . . ?
C24 B5 H5 125.1 . . ?
B4 B5 H5 121.1 . . ?
B1 B5 H5 121.7 . . ?
B6 B5 H5 123.8 . . ?
B9 B5 H5 122.3 . . ?
B1 B6 B2 61.3(6) . . ?
B1 B6 B5 60.1(6) . . ?
B2 B6 B5 109.8(7) . . ?
B1 B6 B9 108.9(7) . . ?
B2 B6 B9 110.0(7) . . ?
B5 B6 B9 60.2(6) . . ?
B1 B6 B7 108.6(7) . . ?
B2 B6 B7 60.7(6) . . ?
B5 B6 B7 107.7(7) . . ?
B9 B6 B7 59.9(5) . . ?
B1 B6 H6 121.1 . . ?
B2 B6 H6 119.9 . . ?
B5 B6 H6 121.6 . . ?
B9 B6 H6 121.0 . . ?
B7 B6 H6 122.0 . . ?
B3 B7 B8 59.8(5) . . ?
B3 B7 B9 105.8(7) . . ?
B8 B7 B9 59.9(5) . . ?
B3 B7 B6 104.6(7) . . ?
B8 B7 B6 107.4(7) . . ?
B9 B7 B6 59.7(6) . . ?
B3 B7 B2 60.4(5) . . ?
B8 B7 B2 110.2(7) . . ?
B9 B7 B2 108.4(7) . . ?
B6 B7 B2 59.0(6) . . ?
B3 B7 H7 123.6 . . ?
B8 B7 H7 120.8 . . ?
B9 B7 H7 122.2 . . ?
B6 B7 H7 123.5 . . ?
B2 B7 H7 120.5 . . ?
C23 B8 B3 54.6(5) . . ?
C23 B8 B4 59.6(5) . . ?
B3 B8 B4 104.7(7) . . ?
C23 B8 B7 102.0(6) . . ?
B3 B8 B7 59.0(5) . . ?
B4 B8 B7 108.0(7) . . ?
C23 B8 B9 104.0(6) . . ?
B3 B8 B9 106.1(6) . . ?
B4 B8 B9 59.5(6) . . ?
B7 B8 B9 61.0(6) . . ?
C23 B8 H8 126.4 . . ?
B3 B8 H8 124.5 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 122.6 . . ?
B9 B8 H8 122.3 . . ?
B4 B9 B8 59.7(5) . . ?
B4 B9 B6 106.6(7) . . ?
B8 B9 B6 107.3(7) . . ?
B4 B9 B5 59.1(5) . . ?
B8 B9 B5 107.2(6) . . ?
B6 B9 B5 59.9(6) . . ?
B4 B9 B7 106.6(6) . . ?
B8 B9 B7 59.1(5) . . ?
B6 B9 B7 60.4(6) . . ?
B5 B9 B7 107.8(7) . . ?
B4 B9 H9 122.8 . . ?
B8 B9 H9 122.3 . . ?
B6 B9 H9 122.0 . . ?
B5 B9 H9 122.0 . . ?
B7 B9 H9 122.1 . . ?
N1 C1 C2 120.4(7) . . ?
N1 C1 C7 115.1(7) . . ?
C2 C1 C7 124.5(7) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 123.4(7) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C11 C6 C7 116.6(7) . . ?
C11 C6 Ir1 129.5(6) . . ?
C7 C6 Ir1 113.9(5) . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 C1 123.8(7) . . ?
C6 C7 C1 114.9(7) . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C6 121.2(7) . . ?
C10 C11 H11A 119.4 . . ?
C6 C11 H11A 119.4 . . ?
N2 C12 C13 121.0(7) . . ?
N2 C12 C18 113.9(6) . . ?
C13 C12 C18 125.0(7) . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 H15A 121.3 . . ?
C14 C15 H15A 121.3 . . ?
N2 C16 C15 125.0(8) . . ?
N2 C16 H16A 117.5 . . ?
C15 C16 H16A 117.5 . . ?
C22 C17 C18 115.4(7) . . ?
C22 C17 Ir1 131.5(6) . . ?
C18 C17 Ir1 113.1(5) . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 C12 122.2(7) . . ?
C17 C18 C12 115.7(6) . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 C19 116.5(7) . . ?
C21 C20 C23 122.2(7) . . ?
C19 C20 C23 121.2(7) . . ?
C22 C21 C20 122.3(7) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C21 C22 C17 122.6(7) . . ?
C21 C22 H22A 118.7 . . ?
C17 C22 H22A 118.7 . . ?
C20 C23 B3 120.7(6) . . ?
C20 C23 C24 116.8(7) . . ?
B3 C23 C24 111.5(7) . . ?
C20 C23 B8 121.2(6) . . ?
B3 C23 B8 63.2(5) . . ?
C24 C23 B8 112.4(6) . . ?
C20 C23 B4 118.3(6) . . ?
B3 C23 B4 113.1(6) . . ?
C24 C23 B4 62.6(5) . . ?
B8 C23 B4 61.2(5) . . ?
C23 C24 B1 111.5(8) . . ?
C23 C24 B5 111.3(7) . . ?
B1 C24 B5 63.2(6) . . ?
C23 C24 B4 62.3(5) . . ?
B1 C24 B4 113.9(7) . . ?
B5 C24 B4 61.2(6) . . ?
C23 C24 H24A 121(5) . . ?
B1 C24 H24A 118(5) . . ?
B5 C24 H24A 119(5) . . ?
B4 C24 H24A 119(5) . . ?
N3 C25 C26 119.8(7) . . ?
N3 C25 C30 114.0(6) . . ?
C26 C25 C30 126.1(7) . . ?
C25 C26 C27 124.2(8) . . ?
C25 C26 H26A 117.9 . . ?
C27 C26 H26A 117.9 . . ?
C26 C27 C28 114.1(7) . . ?
C26 C27 C35 124.7(7) . . ?
C28 C27 C35 121.1(7) . . ?
C29 C28 C27 121.3(8) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
N3 C29 C28 123.1(7) . . ?
N3 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C31 C30 N4 121.1(7) . . ?
C31 C30 C25 125.4(7) . . ?
N4 C30 C25 113.5(6) . . ?
C30 C31 C32 122.1(7) . . ?
C30 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C31 C32 C33 115.3(7) . . ?
C31 C32 C39Z 124.7(11) . . ?
C33 C32 C39Z 119.7(11) . . ?
C31 C32 C39A 121.5(9) . . ?
C33 C32 C39A 122.9(9) . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
N4 C34 C33 123.6(7) . . ?
N4 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
C37 C35 C27 109.0(7) . . ?
C37 C35 C38 109.8(10) . . ?
C27 C35 C38 110.5(8) . . ?
C37 C35 C36 108.1(8) . . ?
C27 C35 C36 110.2(7) . . ?
C38 C35 C36 109.2(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 Ir1 N3 79.1(2) . . ?
N4 Ir1 N2 172.8(2) . . ?
N3 Ir1 N2 98.1(2) . . ?
N4 Ir1 N1 96.3(2) . . ?
N3 Ir1 N1 172.8(2) . . ?
N2 Ir1 N1 87.1(2) . . ?
N4 Ir1 C6 91.8(3) . . ?
N3 Ir1 C6 94.9(3) . . ?
N2 Ir1 C6 95.0(3) . . ?
N1 Ir1 C6 79.6(3) . . ?
N4 Ir1 C17 93.4(3) . . ?
N3 Ir1 C17 89.9(3) . . ?
N2 Ir1 C17 79.9(3) . . ?
N1 Ir1 C17 96.0(3) . . ?
C6 Ir1 C17 173.5(3) . . ?
C5 N1 C1 118.3(6) . . ?
C5 N1 Ir1 125.4(5) . . ?
C1 N1 Ir1 116.3(5) . . ?
C16 N2 C12 117.2(7) . . ?
C16 N2 Ir1 125.6(5) . . ?
C12 N2 Ir1 117.1(5) . . ?
C29 N3 C25 117.5(6) . . ?
C29 N3 Ir1 126.1(5) . . ?
C25 N3 Ir1 116.4(5) . . ?
C34 N4 C30 117.2(6) . . ?
C34 N4 Ir1 125.9(5) . . ?
C30 N4 Ir1 116.7(5) . . ?
Cl1A C43A Cl2A 113.6(13) . . ?
Cl1A C43A H43A 108.9 . . ?
Cl2A C43A H43A 108.9 . . ?
Cl1A C43A H43B 108.9 . . ?
Cl2A C43A H43B 108.9 . . ?
H43A C43A H43B 107.7 . . ?
Cl1Z C43Z Cl2Z 113.8(13) . . ?
Cl1Z C43Z H43C 108.8 . . ?
Cl2Z C43Z H43C 108.8 . . ?
Cl1Z C43Z H43D 108.8 . . ?
Cl2Z C43Z H43D 108.8 . . ?
H43C C43Z H43D 107.7 . . ?
Cl2B C43B Cl1B 116.5(14) . . ?
Cl2B C43B H43E 108.2 . . ?
Cl1B C43B H43E 108.2 . . ?
Cl2B C43B H43F 108.2 . . ?
Cl1B C43B H43F 108.2 . . ?
H43E C43B H43F 107.3 . . ?
Cl2Y C43Y Cl1Y 113.3(15) . . ?
Cl2Y C43Y H43G 108.9 . . ?
Cl1Y C43Y H43G 108.9 . . ?
Cl2Y C43Y H43H 108.9 . . ?
Cl1Y C43Y H43H 108.9 . . ?
H43G C43Y H43H 107.7 . . ?
Cl1 C43 Cl2 114.0(17) . . ?
Cl1 C43 H43I 108.8 . . ?
Cl2 C43 H43I 108.8 . . ?
Cl1 C43 H43J 108.8 . . ?
Cl2 C43 H43J 108.8 . . ?
H43I C43 H43J 107.7 . . ?
C41A C39A C32 110.8(10) . . ?
C41A C39A C40A 110.2(11) . . ?
C32 C39A C40A 110.1(10) . . ?
C41A C39A C42A 108.1(11) . . ?
C32 C39A C42A 109.1(10) . . ?
C40A C39A C42A 108.5(11) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C32 C39Z C40Z 111.2(14) . . ?
C32 C39Z C41Z 111.1(14) . . ?
C40Z C39Z C41Z 108.3(14) . . ?
C32 C39Z C42Z 109.1(13) . . ?
C40Z C39Z C42Z 108.6(14) . . ?
C41Z C39Z C42Z 108.4(14) . . ?
C39Z C40Z H40D 109.5 . . ?
C39Z C40Z H40E 109.5 . . ?
H40D C40Z H40E 109.5 . . ?
C39Z C40Z H40F 109.5 . . ?
H40D C40Z H40F 109.5 . . ?
H40E C40Z H40F 109.5 . . ?
C39Z C41Z H41D 109.5 . . ?
C39Z C41Z H41E 109.5 . . ?
H41D C41Z H41E 109.5 . . ?
C39Z C41Z H41F 109.5 . . ?
H41D C41Z H41F 109.5 . . ?
H41E C41Z H41F 109.5 . . ?
C39Z C42Z H42D 109.5 . . ?
C39Z C42Z H42E 109.5 . . ?
H42D C42Z H42E 109.5 . . ?
C39Z C42Z H42F 109.5 . . ?
H42D C42Z H42F 109.5 . . ?
H42E C42Z H42F 109.5 . . ?
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
B1 C24 1.679(14) . ?
B1 B6 1.752(14) . ?
B1 B5 1.772(14) . ?
B1 B2 1.797(17) . ?
B1 H1 1.10(2) . ?
B2 B3 1.774(14) . ?
B2 B6 1.774(15) . ?
B2 B7 1.805(13) . ?
B2 H2 1.10(2) . ?
B2 H23 1.00(4) . ?
B3 C23 1.584(12) . ?
B3 B7 1.720(13) . ?
B3 B8 1.734(12) . ?
B3 H23 0.99(4) . ?
B3 H3 1.09(2) . ?
B4 C23 1.725(11) . ?
B4 C24 1.730(12) . ?
B4 B5 1.747(14) . ?
B4 B9 1.751(14) . ?
B4 B8 1.754(13) . ?
B4 H4 1.1200 . ?
B5 C24 1.701(12) . ?
B5 B6 1.784(16) . ?
B5 B9 1.790(14) . ?
B5 H5 1.1200 . ?
B6 B9 1.787(14) . ?
B6 B7 1.799(14) . ?
B6 H6 1.1200 . ?
B7 B8 1.758(13) . ?
B7 B9 1.791(14) . ?
B7 H7 1.1200 . ?
B8 C23 1.718(12) . ?
B8 B9 1.773(13) . ?
B8 H8 1.1200 . ?
B9 H9 1.1200 . ?
C1 N1 1.371(10) . ?
C1 C2 1.392(11) . ?
C1 C7 1.470(10) . ?
C2 C3 1.377(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.362(11) . ?
C4 H4A 0.9500 . ?
C5 N1 1.341(9) . ?
C5 H5A 0.9500 . ?
C6 C11 1.405(10) . ?
C6 C7 1.415(10) . ?
C6 Ir1 2.083(7) . ?
C7 C8 1.397(10) . ?
C8 C9 1.379(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.371(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(11) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 N2 1.371(9) . ?
C12 C13 1.395(11) . ?
C12 C18 1.486(9) . ?
C13 C14 1.385(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(11) . ?
C15 H15A 0.9500 . ?
C16 N2 1.345(9) . ?
C16 H16A 0.9500 . ?
C17 C22 1.394(10) . ?
C17 C18 1.417(10) . ?
C17 Ir1 2.090(7) . ?
C18 C19 1.397(10) . ?
C19 C20 1.400(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.397(11) . ?
C20 C23 1.506(10) . ?
C21 C22 1.377(10) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.596(11) . ?
C24 H24A 1.11(2) . ?
C25 N3 1.366(9) . ?
C25 C26 1.376(10) . ?
C25 C30 1.467(11) . ?
C26 C27 1.388(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.402(11) . ?
C27 C35 1.519(10) . ?
C28 C29 1.364(10) . ?
C28 H28A 0.9500 . ?
C29 N3 1.361(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.369(11) . ?
C30 N4 1.374(9) . ?
C31 C32 1.398(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.403(11) . ?
C32 C39Z 1.516(18) . ?
C32 C39A 1.524(14) . ?
C33 C34 1.359(11) . ?
C33 H33A 0.9500 . ?
C34 N4 1.345(10) . ?
C34 H34A 0.9500 . ?
C35 C37 1.513(13) . ?
C35 C38 1.523(14) . ?
C35 C36 1.529(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ir1 N4 2.015(6) . ?
Ir1 N3 2.026(6) . ?
Ir1 N2 2.053(6) . ?
Ir1 N1 2.056(6) . ?
C43A Cl1A 1.709(15) . ?
C43A Cl2A 1.733(15) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43Z Cl1Z 1.712(15) . ?
C43Z Cl2Z 1.738(16) . ?
C43Z H43C 0.9900 . ?
C43Z H43D 0.9900 . ?
C43B Cl2B 1.713(17) . ?
C43B Cl1B 1.724(14) . ?
C43B H43E 0.9900 . ?
C43B H43F 0.9900 . ?
C43Y Cl2Y 1.724(18) . ?
C43Y Cl1Y 1.726(15) . ?
C43Y H43G 0.9900 . ?
C43Y H43H 0.9900 . ?
C43 Cl1 1.724(17) . ?
C43 Cl2 1.725(18) . ?
C43 H43I 0.9900 . ?
C43 H43J 0.9900 . ?
C39A C41A 1.519(15) . ?
C39A C40A 1.526(15) . ?
C39A C42A 1.547(16) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C39Z C40Z 1.528(18) . ?
C39Z C41Z 1.530(18) . ?
C39Z C42Z 1.535(18) . ?
C40Z H40D 0.9800 . ?
C40Z H40E 0.9800 . ?
C40Z H40F 0.9800 . ?
C41Z H41D 0.9800 . ?
C41Z H41E 0.9800 . ?
C41Z H41F 0.9800 . ?
C42Z H42D 0.9800 . ?
C42Z H42E 0.9800 . ?
C42Z H42F 0.9800 . ?
