#------------------------------------------------------------------------------
#$Date: 2021-11-04 02:00:01 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708696.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_7708696
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_sum            'C42 H50 B9 Ir N4'
_chemical_formula_weight         900.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.7060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6519(7)
_cell_length_b                   14.2649(7)
_cell_length_c                   23.4999(12)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.31
_cell_volume                     4679.0(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    2.885
_exptl_absorpt_correction_T_max  0.4494
_exptl_absorpt_correction_T_min  0.3915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.330
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0391
_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)+(0.0883P)²+13.1937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7112
_reflns_number_total             9183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02990h2.cif
_cod_data_source_block           Ir2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708696
_shelx_shelxl_version_number     2018/1
_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   0.392
_shelx_estimated_absorpt_t_max   0.449
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Ir1 Ir 0.38238(2) 0.42593(2) 0.20245(2) 0.03408(9) Uani 1 1 d . . . . .
N1 N 0.3157(3) 0.3838(3) 0.26285(18) 0.0408(10) Uani 1 1 d . . . . .
N2 N 0.4956(3) 0.3411(3) 0.2446(2) 0.0414(10) Uani 1 1 d . . . . .
N3 N 0.2707(3) 0.5029(3) 0.15334(18) 0.0417(10) Uani 1 1 d . . . . .
N4 N 0.4429(3) 0.4911(3) 0.14673(18) 0.0353(9) Uani 1 1 d . . . . .
B1 B 0.5801(10) 0.9569(8) 0.3119(6) 0.098(3) Uani 1 1 d . U . . .
H1 H 0.533848 1.015876 0.315540 0.117 Uiso 1 1 calc R U . A 1
B2 B 0.5689(8) 0.9217(6) 0.2361(6) 0.079(3) Uani 1 1 d D . . . .
H2 H 0.538362 0.964536 0.195901 0.095 Uiso 1 1 calc R U . B 2
B3 B 0.5509(5) 0.8024(5) 0.2362(4) 0.0557(18) Uani 1 1 d D . . . .
H3 H 0.505531 0.768224 0.195487 0.067 Uiso 1 1 calc R U . C 2
B4 B 0.6490(7) 0.7500(8) 0.2819(5) 0.086(3) Uani 1 1 d . . . . .
H4 H 0.674047 0.681019 0.271967 0.104 Uiso 1 1 calc R U . . .
B5 B 0.6525(8) 0.7789(8) 0.3542(5) 0.090(3) Uani 1 1 d D . . . .
H5 H 0.676198 0.730898 0.392479 0.108 Uiso 1 1 calc R U . D 1
B6 B 0.6805(10) 0.8986(8) 0.3619(6) 0.109(4) Uani 1 1 d D . . . .
H6 H 0.724339 0.928053 0.404767 0.131 Uiso 1 1 calc R U . E 1
B7 B 0.6813(10) 0.9398(7) 0.2905(5) 0.099(4) Uani 1 1 d . . . . .
H7 H 0.725979 0.999874 0.286362 0.119 Uiso 1 1 calc R U . . .
B8 B 0.6627(6) 0.8427(7) 0.2413(4) 0.070(2) Uani 1 1 d D . . . .
H8 H 0.694710 0.836865 0.204745 0.084 Uiso 1 1 calc R U . . .
B9 B 0.7323(7) 0.8304(7) 0.3182(4) 0.083(3) Uani 1 1 d D . . . .
H9 H 0.809965 0.817325 0.332410 0.100 Uiso 1 1 calc R U . . .
H1B H 0.494(3) 0.8737(11) 0.249(4) 0.100 Uiso 0.639(11) 1 d D U P F 1
H1B' H 0.605(6) 0.851(2) 0.375(5) 0.100 Uiso 0.361(11) 1 d D U P F 2
C1 C 0.5488(4) 0.7691(4) 0.3014(3) 0.0497(14) Uani 1 1 d . . . . .
C2 C 0.5566(8) 0.8576(7) 0.3437(5) 0.060(2) Uani 0.639(11) 1 d . U P F 1
H2A H 0.492458 0.867012 0.358121 0.072 Uiso 0.639(11) 1 calc R U P F 1
C2' C 0.5066(14) 0.8762(12) 0.2855(9) 0.060(2) Uani 0.361(11) 1 d . . P F 2
H2' H 0.442387 0.890322 0.299070 0.072 Uiso 0.361(11) 1 calc R U P F 2
C3 C 0.2714(4) 0.3011(4) 0.2614(2) 0.0473(14) Uani 1 1 d . . . . .
H3A H 0.274284 0.257366 0.232680 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2219(5) 0.2784(5) 0.3007(3) 0.0663(19) Uani 1 1 d . . . . .
H4A H 0.192133 0.220358 0.298599 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2171(5) 0.3434(5) 0.3432(3) 0.068(2) Uani 1 1 d . . . . .
H5A H 0.182198 0.330562 0.369409 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2641(5) 0.4266(5) 0.3462(3) 0.0580(17) Uani 1 1 d . . . . .
H6A H 0.262837 0.469976 0.375504 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3135(4) 0.4470(4) 0.3065(2) 0.0454(14) Uani 1 1 d . . . . .
C8 C 0.3688(4) 0.5333(4) 0.3058(2) 0.0405(12) Uani 1 1 d . . . . .
C9 C 0.4175(3) 0.5363(4) 0.2626(2) 0.0339(11) Uani 1 1 d . . . . .
C10 C 0.4755(3) 0.6134(4) 0.2634(2) 0.0353(11) Uani 1 1 d . . . . .
H10 H 0.509150 0.615899 0.235699 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4859(4) 0.6871(4) 0.3035(2) 0.0407(12) Uani 1 1 d . . . . .
C12 C 0.4336(4) 0.6831(4) 0.3444(3) 0.0483(13) Uani 1 1 d . . . . .
H12 H 0.437283 0.732816 0.370617 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3769(4) 0.6074(5) 0.3465(3) 0.0505(14) Uani 1 1 d . . . . .
H13 H 0.344066 0.605037 0.374661 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5644(4) 0.3651(4) 0.2950(3) 0.0502(14) Uani 1 1 d . . . . .
H14 H 0.562341 0.423888 0.311646 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6374(4) 0.3050(5) 0.3224(3) 0.0624(18) Uani 1 1 d . . . . .
H15 H 0.684164 0.322623 0.357397 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6407(5) 0.2177(6) 0.2973(4) 0.077(2) Uani 1 1 d . . . . .
H16 H 0.689860 0.176076 0.315283 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5715(5) 0.1932(4) 0.2461(3) 0.0640(18) Uani 1 1 d . . . . .
H17 H 0.573789 0.134866 0.228960 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4978(4) 0.2549(4) 0.2196(3) 0.0484(14) Uani 1 1 d . . . . .
C19 C 0.4181(4) 0.2361(4) 0.1659(3) 0.0486(14) Uani 1 1 d . . . . .
C20 C 0.3498(4) 0.3079(4) 0.1485(2) 0.0410(12) Uani 1 1 d . . . . .
C21 C 0.2728(4) 0.2908(5) 0.0970(3) 0.0534(15) Uani 1 1 d . . . . .
H21 H 0.225878 0.336589 0.083923 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2639(5) 0.2075(5) 0.0646(3) 0.0604(17) Uani 1 1 d . . . . .
H22 H 0.211620 0.198223 0.030789 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3329(5) 0.1392(5) 0.0828(3) 0.0644(18) Uani 1 1 d . . . . .
H23 H 0.328225 0.084159 0.060934 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4083(5) 0.1526(5) 0.1334(3) 0.0623(17) Uani 1 1 d . . . . .
H24 H 0.453708 0.105425 0.146334 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5352(4) 0.4853(4) 0.1481(2) 0.0432(12) Uani 1 1 d . . . . .
H25 H 0.573772 0.440671 0.172984 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5753(5) 0.5411(5) 0.1151(3) 0.0543(15) Uani 1 1 d . . . . .
H26 H 0.640027 0.534807 0.118705 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5205(5) 0.6074(5) 0.0760(3) 0.0601(17) Uani 1 1 d . . . . .
C28 C 0.4251(5) 0.6132(4) 0.0739(3) 0.0564(16) Uani 1 1 d . . . . .
H28 H 0.385416 0.656245 0.048221 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3874(4) 0.5561(4) 0.1092(2) 0.0419(13) Uani 1 1 d . . . . .
C30 C 0.2878(4) 0.5600(4) 0.1115(2) 0.0446(13) Uani 1 1 d . . . . .
C31 C 0.2171(5) 0.6176(5) 0.0760(2) 0.0592(17) Uani 1 1 d . . . . .
H31 H 0.230413 0.654917 0.047006 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1270(5) 0.6200(6) 0.0831(3) 0.071(2) Uani 1 1 d . . . . .
C33 C 0.1106(5) 0.5594(6) 0.1254(3) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.050344 0.557126 0.130778 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1827(4) 0.5029(5) 0.1592(3) 0.0575(16) Uani 1 1 d . . . . .
H34 H 0.169926 0.463241 0.187281 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5641(6) 0.6695(5) 0.0390(3) 0.083(2) Uani 1 1 d D U . . .
C36 C 0.4951(10) 0.6830(11) -0.0230(4) 0.096(5) Uani 0.670(13) 1 d D U P G 1
H36A H 0.446058 0.726572 -0.021392 0.144 Uiso 0.670(13) 1 calc R U P G 1
H36B H 0.466399 0.623920 -0.038065 0.144 Uiso 0.670(13) 1 calc R U P G 1
H36C H 0.529134 0.707005 -0.048933 0.144 Uiso 0.670(13) 1 calc R U P G 1
C37 C 0.6544(11) 0.6174(12) 0.0313(8) 0.140(6) Uani 0.670(13) 1 d D U P G 1
H37A H 0.687005 0.657901 0.011223 0.210 Uiso 0.670(13) 1 calc R U P G 1
H37B H 0.634223 0.561550 0.008040 0.210 Uiso 0.670(13) 1 calc R U P G 1
H37C H 0.696963 0.600913 0.069843 0.210 Uiso 0.670(13) 1 calc R U P G 1
C38 C 0.5964(12) 0.7604(7) 0.0704(5) 0.096(4) Uani 0.670(13) 1 d D U P G 1
H38A H 0.541680 0.794646 0.073489 0.145 Uiso 0.670(13) 1 calc R U P G 1
H38B H 0.629062 0.796572 0.048165 0.145 Uiso 0.670(13) 1 calc R U P G 1
H38C H 0.639019 0.748244 0.109674 0.145 Uiso 0.670(13) 1 calc R U P G 1
C39 C 0.0483(5) 0.6882(6) 0.0474(3) 0.092(3) Uani 1 1 d D U . . .
C40 C 0.0093(11) 0.7403(11) 0.0917(6) 0.086(4) Uani 0.74(2) 1 d D U P H 1
H40A H -0.010388 0.695879 0.116372 0.129 Uiso 0.74(2) 1 calc R U P H 1
H40B H -0.044641 0.777780 0.070321 0.129 Uiso 0.74(2) 1 calc R U P H 1
H40C H 0.058374 0.780086 0.116397 0.129 Uiso 0.74(2) 1 calc R U P H 1
C41 C 0.0892(9) 0.7609(10) 0.0113(6) 0.095(4) Uani 0.74(2) 1 d D U P H 1
H41A H 0.037539 0.797378 -0.013898 0.143 Uiso 0.74(2) 1 calc R U P H 1
H41B H 0.121063 0.728087 -0.012891 0.143 Uiso 0.74(2) 1 calc R U P H 1
H41C H 0.133875 0.801540 0.038572 0.143 Uiso 0.74(2) 1 calc R U P H 1
C42 C -0.0270(10) 0.6326(10) 0.0019(8) 0.118(5) Uani 0.74(2) 1 d D U P H 1
H42A H -0.060120 0.592696 0.022028 0.177 Uiso 0.74(2) 1 calc R U P H 1
H42B H 0.002967 0.594993 -0.021183 0.177 Uiso 0.74(2) 1 calc R U P H 1
H42C H -0.071870 0.674772 -0.024009 0.177 Uiso 0.74(2) 1 calc R U P H 1
C36' C 0.526(2) 0.643(2) -0.0264(6) 0.096(5) Uani 0.330(13) 1 d D . P G 2
H36D H 0.458055 0.633072 -0.036932 0.144 Uiso 0.330(13) 1 calc R U P G 2
H36E H 0.556743 0.586974 -0.033429 0.144 Uiso 0.330(13) 1 calc R U P G 2
H36F H 0.538757 0.693162 -0.050302 0.144 Uiso 0.330(13) 1 calc R U P G 2
C37' C 0.523(2) 0.7656(13) 0.0495(15) 0.140(6) Uani 0.330(13) 1 d D . P G 2
H37D H 0.517153 0.767501 0.089044 0.210 Uiso 0.330(13) 1 calc R U P G 2
H37E H 0.461283 0.774393 0.020731 0.210 Uiso 0.330(13) 1 calc R U P G 2
H37F H 0.565530 0.814548 0.045218 0.210 Uiso 0.330(13) 1 calc R U P G 2
C38' C 0.6737(8) 0.6735(19) 0.0605(11) 0.096(4) Uani 0.330(13) 1 d D . P G 2
H38D H 0.695314 0.721414 0.038984 0.145 Uiso 0.330(13) 1 calc R U P G 2
H38E H 0.699123 0.613990 0.053595 0.145 Uiso 0.330(13) 1 calc R U P G 2
H38F H 0.695452 0.687467 0.102457 0.145 Uiso 0.330(13) 1 calc R U P G 2
C40' C 0.036(3) 0.769(2) 0.0880(17) 0.086(4) Uani 0.26(2) 1 d D . P H 2
H40D H -0.021506 0.803080 0.068331 0.129 Uiso 0.26(2) 1 calc R U P H 2
H40E H 0.090017 0.809933 0.096206 0.129 Uiso 0.26(2) 1 calc R U P H 2
H40F H 0.030911 0.743452 0.124863 0.129 Uiso 0.26(2) 1 calc R U P H 2
C41' C 0.065(3) 0.725(3) -0.0092(12) 0.095(4) Uani 0.26(2) 1 d D . P H 2
H41D H 0.010414 0.760436 -0.031679 0.143 Uiso 0.26(2) 1 calc R U P H 2
H41E H 0.074835 0.673139 -0.032809 0.143 Uiso 0.26(2) 1 calc R U P H 2
H41F H 0.120859 0.764363 0.001149 0.143 Uiso 0.26(2) 1 calc R U P H 2
C42' C -0.044(2) 0.627(2) 0.032(2) 0.118(5) Uani 0.26(2) 1 d D . P H 2
H42D H -0.050158 0.599829 0.068081 0.177 Uiso 0.26(2) 1 calc R U P H 2
H42E H -0.038777 0.577577 0.005262 0.177 Uiso 0.26(2) 1 calc R U P H 2
H42F H -0.098516 0.664899 0.013468 0.177 Uiso 0.26(2) 1 calc R U P H 2
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
N3 Ir1 N4 79.49(17) . . ?
N3 Ir1 N1 94.70(18) . . ?
N4 Ir1 N1 169.67(18) . . ?
N3 Ir1 N2 174.30(18) . . ?
N4 Ir1 N2 97.80(16) . . ?
N1 Ir1 N2 88.71(18) . . ?
N3 Ir1 C9 88.10(18) . . ?
N4 Ir1 C9 91.47(17) . . ?
N1 Ir1 C9 79.73(18) . . ?
N2 Ir1 C9 97.02(19) . . ?
N3 Ir1 C20 95.5(2) . . ?
N4 Ir1 C20 92.43(18) . . ?
N1 Ir1 C20 96.65(18) . . ?
N2 Ir1 C20 79.5(2) . . ?
C9 Ir1 C20 175.10(19) . . ?
C3 N1 C7 118.3(4) . . ?
C3 N1 Ir1 124.9(4) . . ?
C7 N1 Ir1 116.8(3) . . ?
C14 N2 C18 119.8(5) . . ?
C14 N2 Ir1 123.7(4) . . ?
C18 N2 Ir1 116.4(4) . . ?
C34 N3 C30 118.1(5) . . ?
C34 N3 Ir1 125.5(4) . . ?
C30 N3 Ir1 116.4(4) . . ?
C25 N4 C29 117.1(4) . . ?
C25 N4 Ir1 126.3(4) . . ?
C29 N4 Ir1 116.1(3) . . ?
C2' B1 B7 109.2(10) . . ?
C2 B1 B7 108.7(8) . . ?
C2' B1 B6 104.4(11) . . ?
C2 B1 B6 63.6(7) . . ?
B7 B1 B6 61.0(7) . . ?
C2' B1 B2 63.9(8) . . ?
C2 B1 B2 103.5(8) . . ?
B7 B1 B2 60.1(7) . . ?
B6 B1 B2 109.2(8) . . ?
C2 B1 H1 113.2 . . ?
B7 B1 H1 137.4 . . ?
B6 B1 H1 135.2 . . ?
B2 B1 H1 114.5 . . ?
B3 B2 B8 58.8(5) . . ?
B3 B2 B7 104.6(7) . . ?
B8 B2 B7 60.4(6) . . ?
B3 B2 C2' 62.3(7) . . ?
B8 B2 C2' 105.3(8) . . ?
B7 B2 C2' 97.5(10) . . ?
B3 B2 B1 103.9(7) . . ?
B8 B2 B1 106.0(8) . . ?
B7 B2 B1 57.5(7) . . ?
C2' B2 B1 51.5(8) . . ?
B3 B2 H2 121.9 . . ?
B8 B2 H2 121.5 . . ?
B7 B2 H2 125.8 . . ?
C2' B2 H2 126.9 . . ?
B1 B2 H2 125.7 . . ?
B3 B2 H1B 52.5(5) . . ?
B8 B2 H1B 108.8(12) . . ?
B7 B2 H1B 122(4) . . ?
B1 B2 H1B 76(3) . . ?
C1 B3 B4 61.6(5) . . ?
C1 B3 B8 109.2(6) . . ?
B4 B3 B8 59.3(5) . . ?
C1 B3 B2 109.8(7) . . ?
B4 B3 B2 109.8(7) . . ?
B8 B3 B2 61.5(5) . . ?
C1 B3 C2' 56.9(7) . . ?
B4 B3 C2' 104.6(9) . . ?
B8 B3 C2' 106.3(8) . . ?
B2 B3 C2' 61.0(7) . . ?
C1 B3 H3 121.0 . . ?
B4 B3 H3 122.1 . . ?
B8 B3 H3 121.6 . . ?
B2 B3 H3 119.3 . . ?
C2' B3 H3 124.8 . . ?
C1 B3 H1B 80(3) . . ?
B4 B3 H1B 129(4) . . ?
B8 B3 H1B 111.4(12) . . ?
B2 B3 H1B 52.4(5) . . ?
B8 B4 B3 60.9(5) . . ?
B8 B4 C1 106.9(7) . . ?
B3 B4 C1 57.1(5) . . ?
B8 B4 B9 64.1(6) . . ?
B3 B4 B9 111.3(8) . . ?
C1 B4 B9 107.8(7) . . ?
B8 B4 B5 113.4(8) . . ?
B3 B4 B5 106.5(7) . . ?
C1 B4 B5 57.6(6) . . ?
B9 B4 B5 63.0(6) . . ?
B8 B4 H4 118.6 . . ?
B3 B4 H4 122.4 . . ?
C1 B4 H4 125.1 . . ?
B9 B4 H4 118.3 . . ?
B5 B4 H4 120.5 . . ?
C1 B5 B4 59.8(5) . . ?
C1 B5 B6 107.1(9) . . ?
B4 B5 B6 105.6(8) . . ?
C1 B5 C2 55.5(5) . . ?
B4 B5 C2 103.4(7) . . ?
B6 B5 C2 62.9(7) . . ?
C1 B5 B9 105.3(7) . . ?
B4 B5 B9 57.7(6) . . ?
B6 B5 B9 59.0(6) . . ?
C2 B5 B9 106.3(7) . . ?
C1 B5 H5 123.6 . . ?
B4 B5 H5 124.2 . . ?
B6 B5 H5 121.0 . . ?
C2 B5 H5 123.5 . . ?
B9 B5 H5 123.4 . . ?
C1 B5 H1B' 83(5) . . ?
B4 B5 H1B' 130(5) . . ?
B6 B5 H1B' 51.4(6) . . ?
B9 B5 H1B' 108.9(13) . . ?
B9 B6 B5 61.7(6) . . ?
B9 B6 B7 60.1(6) . . ?
B5 B6 B7 107.0(8) . . ?
B9 B6 B1 106.9(8) . . ?
B5 B6 B1 105.4(9) . . ?
B7 B6 B1 57.7(8) . . ?
B9 B6 C2 105.2(7) . . ?
B5 B6 C2 58.7(6) . . ?
B7 B6 C2 100.1(9) . . ?
B1 B6 C2 55.5(7) . . ?
B9 B6 H6 121.0 . . ?
B5 B6 H6 121.4 . . ?
B7 B6 H6 124.5 . . ?
B1 B6 H6 124.0 . . ?
C2 B6 H6 126.7 . . ?
B9 B6 H1B' 111.6(15) . . ?
B5 B6 H1B' 51.5(6) . . ?
B7 B6 H1B' 126(5) . . ?
B1 B6 H1B' 80(5) . . ?
B1 B7 B9 108.8(7) . . ?
B1 B7 B2 62.4(7) . . ?
B9 B7 B2 109.4(6) . . ?
B1 B7 B8 109.0(8) . . ?
B9 B7 B8 60.9(6) . . ?
B2 B7 B8 59.3(5) . . ?
B1 B7 B6 61.2(8) . . ?
B9 B7 B6 59.0(6) . . ?
B2 B7 B6 111.1(8) . . ?
B8 B7 B6 108.2(7) . . ?
B1 B7 H7 120.3 . . ?
B9 B7 H7 121.6 . . ?
B2 B7 H7 119.9 . . ?
B8 B7 H7 121.9 . . ?
B6 B7 H7 121.0 . . ?
B4 B8 B3 59.7(5) . . ?
B4 B8 B2 108.6(6) . . ?
B3 B8 B2 59.7(4) . . ?
B4 B8 B7 105.4(7) . . ?
B3 B8 B7 105.3(7) . . ?
B2 B8 B7 60.3(7) . . ?
B4 B8 B9 58.6(5) . . ?
B3 B8 B9 106.1(6) . . ?
B2 B8 B9 109.1(7) . . ?
B7 B8 B9 59.4(6) . . ?
B4 B8 H8 122.5 . . ?
B3 B8 H8 123.3 . . ?
B2 B8 H8 120.4 . . ?
B7 B8 H8 123.4 . . ?
B9 B8 H8 122.2 . . ?
B4 B9 B6 107.3(7) . . ?
B4 B9 B7 104.6(7) . . ?
B6 B9 B7 60.9(7) . . ?
B4 B9 B8 57.3(6) . . ?
B6 B9 B8 108.8(8) . . ?
B7 B9 B8 59.7(6) . . ?
B4 B9 B5 59.3(5) . . ?
B6 B9 B5 59.3(6) . . ?
B7 B9 B5 105.8(8) . . ?
B8 B9 B5 105.2(6) . . ?
B4 B9 H9 123.8 . . ?
B6 B9 H9 120.7 . . ?
B7 B9 H9 122.9 . . ?
B8 B9 H9 122.7 . . ?
B5 B9 H9 123.4 . . ?
C11 C1 C2 121.8(5) . . ?
C11 C1 B3 116.8(5) . . ?
C2 C1 B3 110.0(6) . . ?
C11 C1 C2' 122.6(8) . . ?
B3 C1 C2' 68.0(7) . . ?
C11 C1 B5 118.4(6) . . ?
C2 C1 B5 65.7(6) . . ?
B3 C1 B5 114.2(6) . . ?
C2' C1 B5 106.8(9) . . ?
C11 C1 B4 118.5(5) . . ?
C2 C1 B4 113.3(6) . . ?
B3 C1 B4 61.3(5) . . ?
C2' C1 B4 112.7(8) . . ?
B5 C1 B4 62.6(6) . . ?
C1 C2 B1 112.1(8) . . ?
C1 C2 B5 58.8(5) . . ?
B1 C2 B5 109.7(8) . . ?
C1 C2 B6 106.1(7) . . ?
B1 C2 B6 60.9(7) . . ?
B5 C2 B6 58.5(6) . . ?
C1 C2 H2A 112.6 . . ?
B1 C2 H2A 110.1 . . ?
B5 C2 H2A 139.1 . . ?
B6 C2 H2A 140.3 . . ?
B1 C2' C1 115.1(14) . . ?
B1 C2' B2 64.5(8) . . ?
C1 C2' B2 104.5(10) . . ?
B1 C2' B3 109.9(11) . . ?
C1 C2' B3 55.0(6) . . ?
B2 C2' B3 56.7(7) . . ?
B1 C2' H2' 107.2 . . ?
C1 C2' H2' 113.5 . . ?
B2 C2' H2' 140.1 . . ?
B3 C2' H2' 142.3 . . ?
N1 C3 C4 122.7(6) . . ?
N1 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
N1 C7 C6 120.3(5) . . ?
N1 C7 C8 113.6(4) . . ?
C6 C7 C8 126.1(6) . . ?
C13 C8 C9 120.7(5) . . ?
C13 C8 C7 123.5(5) . . ?
C9 C8 C7 115.8(5) . . ?
C10 C9 C8 117.2(5) . . ?
C10 C9 Ir1 129.5(4) . . ?
C8 C9 Ir1 113.2(4) . . ?
C9 C10 C11 123.4(5) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 117.7(5) . . ?
C10 C11 C1 120.7(5) . . ?
C12 C11 C1 121.6(5) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
N2 C14 C15 121.6(6) . . ?
N2 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 119.6(6) . . ?
N2 C18 C19 114.8(5) . . ?
C17 C18 C19 125.6(6) . . ?
C24 C19 C20 121.1(6) . . ?
C24 C19 C18 123.4(6) . . ?
C20 C19 C18 115.5(5) . . ?
C19 C20 C21 116.1(5) . . ?
C19 C20 Ir1 113.8(4) . . ?
C21 C20 Ir1 130.1(5) . . ?
C22 C21 C20 122.4(6) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
N4 C25 C26 123.6(5) . . ?
N4 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 120.7(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 116.1(5) . . ?
C28 C27 C35 122.8(7) . . ?
C26 C27 C35 121.1(7) . . ?
C27 C28 C29 121.5(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
N4 C29 C28 121.1(6) . . ?
N4 C29 C30 113.8(5) . . ?
C28 C29 C30 125.1(5) . . ?
N3 C30 C31 121.6(6) . . ?
N3 C30 C29 113.9(5) . . ?
C31 C30 C29 124.5(6) . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 116.7(6) . . ?
C31 C32 C39 122.2(7) . . ?
C33 C32 C39 121.0(7) . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N3 C34 C33 122.4(7) . . ?
N3 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C38 C35 C27 110.5(6) . . ?
C38 C35 C36 112.5(8) . . ?
C27 C35 C36 110.7(8) . . ?
C27 C35 C36' 110.4(14) . . ?
C27 C35 C38' 114.6(10) . . ?
C36' C35 C38' 111.8(12) . . ?
C27 C35 C37' 100.1(11) . . ?
C36' C35 C37' 109.8(12) . . ?
C38' C35 C37' 109.5(11) . . ?
C38 C35 C37 108.4(8) . . ?
C27 C35 C37 107.9(8) . . ?
C36 C35 C37 106.7(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 . . ?
C42 C39 C40 113.3(8) . . ?
C41' C39 C40' 111.5(13) . . ?
C42 C39 C32 108.6(7) . . ?
C41' C39 C32 113.5(15) . . ?
C40 C39 C32 108.0(8) . . ?
C40' C39 C32 110.1(18) . . ?
C41' C39 C42' 110.6(12) . . ?
C40' C39 C42' 107.9(13) . . ?
C32 C39 C42' 102.8(17) . . ?
C42 C39 C41 106.3(7) . . ?
C40 C39 C41 109.3(8) . . ?
C32 C39 C41 111.3(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C37' H37D 109.5 . . ?
C35 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35 C38' H38D 109.5 . . ?
C35 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C39 C40' H40D 109.5 . . ?
C39 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39 C41' H41D 109.5 . . ?
C39 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C39 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C39 C42' H42D 109.5 . . ?
C39 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C39 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' 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
Ir1 N3 2.016(4) . ?
Ir1 N4 2.018(4) . ?
Ir1 N1 2.043(4) . ?
Ir1 N2 2.049(4) . ?
Ir1 C9 2.074(5) . ?
Ir1 C20 2.075(5) . ?
N1 C3 1.341(7) . ?
N1 C7 1.374(7) . ?
N2 C14 1.346(7) . ?
N2 C18 1.368(7) . ?
N3 C34 1.338(7) . ?
N3 C30 1.358(7) . ?
N4 C25 1.346(6) . ?
N4 C29 1.364(7) . ?
B1 C2' 1.57(2) . ?
B1 C2 1.684(14) . ?
B1 B7 1.722(19) . ?
B1 B6 1.78(2) . ?
B1 B2 1.809(17) . ?
B1 H1 1.1000 . ?
B2 B3 1.722(11) . ?
B2 B8 1.753(12) . ?
B2 B7 1.770(17) . ?
B2 C2' 1.801(19) . ?
B2 H2 1.1000 . ?
B2 H1B 1.411(10) . ?
B3 C1 1.612(10) . ?
B3 B4 1.684(13) . ?
B3 B8 1.705(10) . ?
B3 C2' 1.82(2) . ?
B3 H3 1.1000 . ?
B3 H1B 1.412(10) . ?
B4 B8 1.677(14) . ?
B4 C1 1.688(11) . ?
B4 B9 1.702(13) . ?
B4 B5 1.733(15) . ?
B4 H4 1.1000 . ?
B5 C1 1.649(12) . ?
B5 B6 1.753(14) . ?
B5 C2 1.757(16) . ?
B5 B9 1.795(13) . ?
B5 H5 1.1000 . ?
B5 H1B' 1.407(10) . ?
B6 B9 1.747(16) . ?
B6 B7 1.781(16) . ?
B6 C2 1.830(16) . ?
B6 H6 1.1000 . ?
B6 H1B' 1.406(10) . ?
B7 B9 1.768(16) . ?
B7 B8 1.772(15) . ?
B7 H7 1.1000 . ?
B8 B9 1.794(13) . ?
B8 H8 1.1000 . ?
B9 H9 1.1000 . ?
C1 C11 1.500(8) . ?
C1 C2 1.589(11) . ?
C1 C2' 1.648(19) . ?
C2 H2A 1.1000 . ?
C2' H2' 1.1000 . ?
C3 C4 1.374(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.364(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.375(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.477(8) . ?
C8 C13 1.406(8) . ?
C8 C9 1.407(7) . ?
C9 C10 1.387(7) . ?
C10 C11 1.388(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(7) . ?
C12 C13 1.373(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.369(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.459(8) . ?
C19 C24 1.399(9) . ?
C19 C20 1.403(8) . ?
C20 C21 1.403(8) . ?
C21 C22 1.395(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.364(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(9) . ?
C27 C35 1.513(8) . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.477(8) . ?
C30 C31 1.386(8) . ?
C31 C32 1.381(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(11) . ?
C32 C39 1.545(9) . ?
C33 C34 1.374(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C38 1.495(8) . ?
C35 C36 1.513(8) . ?
C35 C36' 1.515(9) . ?
C35 C38' 1.531(9) . ?
C35 C37' 1.546(10) . ?
C35 C37 1.575(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C42 1.507(8) . ?
C39 C41' 1.519(10) . ?
C39 C40 1.525(8) . ?
C39 C40' 1.540(10) . ?
C39 C42' 1.553(10) . ?
C39 C41 1.570(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
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
C2' B1 B2 B3 -36.1(10) . . . . ?
C2 B1 B2 B3 -5.4(10) . . . . ?
B7 B1 B2 B3 98.6(7) . . . . ?
B6 B1 B2 B3 60.9(9) . . . . ?
C2' B1 B2 B8 -97.1(10) . . . . ?
C2 B1 B2 B8 -66.4(9) . . . . ?
B7 B1 B2 B8 37.6(6) . . . . ?
B6 B1 B2 B8 -0.1(9) . . . . ?
C2' B1 B2 B7 -134.7(11) . . . . ?
C2 B1 B2 B7 -104.1(9) . . . . ?
B6 B1 B2 B7 -37.7(7) . . . . ?
B7 B1 B2 C2' 134.7(11) . . . . ?
B6 B1 B2 C2' 97.0(11) . . . . ?
B8 B2 B3 C1 101.6(6) . . . . ?
B7 B2 B3 C1 60.7(8) . . . . ?
C2' B2 B3 C1 -30.2(9) . . . . ?
B1 B2 B3 C1 1.2(8) . . . . ?
B8 B2 B3 B4 35.7(7) . . . . ?
B7 B2 B3 B4 -5.2(9) . . . . ?
C2' B2 B3 B4 -96.1(10) . . . . ?
B1 B2 B3 B4 -64.7(8) . . . . ?
B7 B2 B3 B8 -41.0(7) . . . . ?
C2' B2 B3 B8 -131.8(10) . . . . ?
B1 B2 B3 B8 -100.5(8) . . . . ?
B8 B2 B3 C2' 131.8(10) . . . . ?
B7 B2 B3 C2' 90.9(10) . . . . ?
B1 B2 B3 C2' 31.4(10) . . . . ?
C1 B3 B4 B8 -139.1(7) . . . . ?
B2 B3 B4 B8 -36.6(7) . . . . ?
C2' B3 B4 B8 -100.6(8) . . . . ?
B8 B3 B4 C1 139.1(7) . . . . ?
B2 B3 B4 C1 102.4(7) . . . . ?
C2' B3 B4 C1 38.5(7) . . . . ?
C1 B3 B4 B9 -97.9(8) . . . . ?
B8 B3 B4 B9 41.2(7) . . . . ?
B2 B3 B4 B9 4.5(10) . . . . ?
C2' B3 B4 B9 -59.4(9) . . . . ?
C1 B3 B4 B5 -31.1(6) . . . . ?
B8 B3 B4 B5 108.0(8) . . . . ?
B2 B3 B4 B5 71.4(8) . . . . ?
C2' B3 B4 B5 7.5(9) . . . . ?
B8 B4 B5 C1 95.8(7) . . . . ?
B3 B4 B5 C1 30.9(6) . . . . ?
B9 B4 B5 C1 136.8(7) . . . . ?
B8 B4 B5 B6 -5.1(11) . . . . ?
B3 B4 B5 B6 -70.1(10) . . . . ?
C1 B4 B5 B6 -100.9(9) . . . . ?
B9 B4 B5 B6 35.9(8) . . . . ?
B8 B4 B5 C2 60.0(9) . . . . ?
B3 B4 B5 C2 -4.9(9) . . . . ?
C1 B4 B5 C2 -35.8(5) . . . . ?
B9 B4 B5 C2 101.0(7) . . . . ?
B8 B4 B5 B9 -41.0(7) . . . . ?
B3 B4 B5 B9 -105.9(8) . . . . ?
C1 B4 B5 B9 -136.8(7) . . . . ?
C1 B5 B6 B9 -97.9(8) . . . . ?
B4 B5 B6 B9 -35.3(8) . . . . ?
C2 B5 B6 B9 -132.5(8) . . . . ?
C1 B5 B6 B7 -57.0(11) . . . . ?
B4 B5 B6 B7 5.6(12) . . . . ?
C2 B5 B6 B7 -91.6(10) . . . . ?
B9 B5 B6 B7 40.9(8) . . . . ?
C1 B5 B6 B1 3.4(10) . . . . ?
B4 B5 B6 B1 66.0(10) . . . . ?
C2 B5 B6 B1 -31.3(7) . . . . ?
B9 B5 B6 B1 101.2(8) . . . . ?
C1 B5 B6 C2 34.6(6) . . . . ?
B4 B5 B6 C2 97.2(8) . . . . ?
B9 B5 B6 C2 132.5(8) . . . . ?
C2' B1 B6 B9 68.1(10) . . . . ?
C2 B1 B6 B9 97.1(7) . . . . ?
B7 B1 B6 B9 -36.1(7) . . . . ?
B2 B1 B6 B9 1.2(9) . . . . ?
C2' B1 B6 B5 3.6(12) . . . . ?
C2 B1 B6 B5 32.6(7) . . . . ?
B7 B1 B6 B5 -100.7(8) . . . . ?
B2 B1 B6 B5 -63.4(9) . . . . ?
C2' B1 B6 B7 104.3(10) . . . . ?
C2 B1 B6 B7 133.2(8) . . . . ?
B2 B1 B6 B7 37.3(7) . . . . ?
B7 B1 B6 C2 -133.2(8) . . . . ?
B2 B1 B6 C2 -95.9(8) . . . . ?
C2' B1 B7 B9 -60.1(14) . . . . ?
C2 B1 B7 B9 -7.5(12) . . . . ?
B6 B1 B7 B9 36.1(7) . . . . ?
B2 B1 B7 B9 -102.6(8) . . . . ?
C2' B1 B7 B2 42.5(11) . . . . ?
C2 B1 B7 B2 95.1(9) . . . . ?
B6 B1 B7 B2 138.7(7) . . . . ?
C2' B1 B7 B8 4.6(14) . . . . ?
C2 B1 B7 B8 57.2(12) . . . . ?
B6 B1 B7 B8 100.8(8) . . . . ?
B2 B1 B7 B8 -37.9(7) . . . . ?
C2' B1 B7 B6 -96.2(12) . . . . ?
C2 B1 B7 B6 -43.6(8) . . . . ?
B2 B1 B7 B6 -138.7(7) . . . . ?
B3 B2 B7 B1 -97.4(7) . . . . ?
B8 B2 B7 B1 -137.5(7) . . . . ?
C2' B2 B7 B1 -34.1(8) . . . . ?
B3 B2 B7 B9 4.2(10) . . . . ?
B8 B2 B7 B9 -35.9(7) . . . . ?
C2' B2 B7 B9 67.5(10) . . . . ?
B1 B2 B7 B9 101.6(8) . . . . ?
B3 B2 B7 B8 40.1(6) . . . . ?
C2' B2 B7 B8 103.4(8) . . . . ?
B1 B2 B7 B8 137.5(7) . . . . ?
B3 B2 B7 B6 -59.1(10) . . . . ?
B8 B2 B7 B6 -99.2(8) . . . . ?
C2' B2 B7 B6 4.2(11) . . . . ?
B1 B2 B7 B6 38.3(8) . . . . ?
B9 B6 B7 B1 139.4(8) . . . . ?
B5 B6 B7 B1 97.8(10) . . . . ?
C2 B6 B7 B1 37.6(7) . . . . ?
B5 B6 B7 B9 -41.7(8) . . . . ?
B1 B6 B7 B9 -139.4(8) . . . . ?
C2 B6 B7 B9 -101.8(7) . . . . ?
B9 B6 B7 B2 100.6(8) . . . . ?
B5 B6 B7 B2 58.9(12) . . . . ?
B1 B6 B7 B2 -38.8(8) . . . . ?
C2 B6 B7 B2 -1.2(10) . . . . ?
B9 B6 B7 B8 37.3(7) . . . . ?
B5 B6 B7 B8 -4.4(13) . . . . ?
B1 B6 B7 B8 -102.2(9) . . . . ?
C2 B6 B7 B8 -64.5(10) . . . . ?
C1 B4 B8 B3 -35.1(6) . . . . ?
B9 B4 B8 B3 -137.0(7) . . . . ?
B5 B4 B8 B3 -96.5(8) . . . . ?
B3 B4 B8 B2 35.6(7) . . . . ?
C1 B4 B8 B2 0.5(10) . . . . ?
B9 B4 B8 B2 -101.4(8) . . . . ?
B5 B4 B8 B2 -60.9(10) . . . . ?
B3 B4 B8 B7 98.9(7) . . . . ?
C1 B4 B8 B7 63.8(9) . . . . ?
B9 B4 B8 B7 -38.1(7) . . . . ?
B5 B4 B8 B7 2.4(10) . . . . ?
B3 B4 B8 B9 137.0(7) . . . . ?
C1 B4 B8 B9 102.0(8) . . . . ?
B5 B4 B8 B9 40.5(7) . . . . ?
C1 B3 B8 B4 37.6(6) . . . . ?
B2 B3 B8 B4 140.3(8) . . . . ?
C2' B3 B8 B4 97.5(9) . . . . ?
C1 B3 B8 B2 -102.7(7) . . . . ?
B4 B3 B8 B2 -140.3(8) . . . . ?
C2' B3 B8 B2 -42.7(9) . . . . ?
C1 B3 B8 B7 -61.7(7) . . . . ?
B4 B3 B8 B7 -99.2(8) . . . . ?
B2 B3 B8 B7 41.0(7) . . . . ?
C2' B3 B8 B7 -1.7(10) . . . . ?
C1 B3 B8 B9 0.3(8) . . . . ?
B4 B3 B8 B9 -37.3(7) . . . . ?
B2 B3 B8 B9 103.0(8) . . . . ?
C2' B3 B8 B9 60.3(10) . . . . ?
B3 B2 B8 B4 -35.6(7) . . . . ?
B7 B2 B8 B4 97.5(8) . . . . ?
C2' B2 B8 B4 7.6(12) . . . . ?
B1 B2 B8 B4 61.2(9) . . . . ?
B7 B2 B8 B3 133.2(7) . . . . ?
C2' B2 B8 B3 43.2(8) . . . . ?
B1 B2 B8 B3 96.9(7) . . . . ?
B3 B2 B8 B7 -133.2(7) . . . . ?
C2' B2 B8 B7 -90.0(10) . . . . ?
B1 B2 B8 B7 -36.3(7) . . . . ?
B3 B2 B8 B9 -97.9(7) . . . . ?
B7 B2 B8 B9 35.3(6) . . . . ?
C2' B2 B8 B9 -54.7(10) . . . . ?
B1 B2 B8 B9 -1.0(8) . . . . ?
B1 B7 B8 B4 -63.7(10) . . . . ?
B9 B7 B8 B4 37.7(7) . . . . ?
B2 B7 B8 B4 -102.9(7) . . . . ?
B6 B7 B8 B4 1.3(11) . . . . ?
B1 B7 B8 B3 -1.5(10) . . . . ?
B9 B7 B8 B3 99.9(7) . . . . ?
B2 B7 B8 B3 -40.8(6) . . . . ?
B6 B7 B8 B3 63.5(10) . . . . ?
B1 B7 B8 B2 39.3(8) . . . . ?
B9 B7 B8 B2 140.7(7) . . . . ?
B6 B7 B8 B2 104.3(9) . . . . ?
B1 B7 B8 B9 -101.4(8) . . . . ?
B2 B7 B8 B9 -140.7(7) . . . . ?
B6 B7 B8 B9 -36.4(8) . . . . ?
B8 B4 B9 B6 101.6(8) . . . . ?
B3 B4 B9 B6 61.9(10) . . . . ?
C1 B4 B9 B6 1.0(10) . . . . ?
B5 B4 B9 B6 -36.4(8) . . . . ?
B8 B4 B9 B7 38.1(7) . . . . ?
B3 B4 B9 B7 -1.7(10) . . . . ?
C1 B4 B9 B7 -62.5(9) . . . . ?
B5 B4 B9 B7 -99.9(8) . . . . ?
B3 B4 B9 B8 -39.8(7) . . . . ?
C1 B4 B9 B8 -100.6(7) . . . . ?
B5 B4 B9 B8 -138.0(8) . . . . ?
B8 B4 B9 B5 138.0(8) . . . . ?
B3 B4 B9 B5 98.2(8) . . . . ?
C1 B4 B9 B5 37.4(7) . . . . ?
B5 B6 B9 B4 36.4(8) . . . . ?
B7 B6 B9 B4 -97.4(8) . . . . ?
B1 B6 B9 B4 -62.3(9) . . . . ?
C2 B6 B9 B4 -4.3(10) . . . . ?
B5 B6 B9 B7 133.8(8) . . . . ?
B1 B6 B9 B7 35.1(7) . . . . ?
C2 B6 B9 B7 93.1(9) . . . . ?
B5 B6 B9 B8 96.9(7) . . . . ?
B7 B6 B9 B8 -36.9(7) . . . . ?
B1 B6 B9 B8 -1.8(9) . . . . ?
C2 B6 B9 B8 56.2(9) . . . . ?
B7 B6 B9 B5 -133.8(8) . . . . ?
B1 B6 B9 B5 -98.7(8) . . . . ?
C2 B6 B9 B5 -40.7(7) . . . . ?
B1 B7 B9 B4 64.8(10) . . . . ?
B2 B7 B9 B4 -1.6(10) . . . . ?
B8 B7 B9 B4 -36.9(7) . . . . ?
B6 B7 B9 B4 101.9(8) . . . . ?
B1 B7 B9 B6 -37.0(8) . . . . ?
B2 B7 B9 B6 -103.5(9) . . . . ?
B8 B7 B9 B6 -138.8(7) . . . . ?
B1 B7 B9 B8 101.8(9) . . . . ?
B2 B7 B9 B8 35.3(7) . . . . ?
B6 B7 B9 B8 138.8(7) . . . . ?
B1 B7 B9 B5 3.1(10) . . . . ?
B2 B7 B9 B5 -63.4(9) . . . . ?
B8 B7 B9 B5 -98.6(7) . . . . ?
B6 B7 B9 B5 40.2(7) . . . . ?
B3 B8 B9 B4 37.8(7) . . . . ?
B2 B8 B9 B4 100.7(7) . . . . ?
B7 B8 B9 B4 136.3(8) . . . . ?
B4 B8 B9 B6 -98.8(7) . . . . ?
B3 B8 B9 B6 -61.1(8) . . . . ?
B2 B8 B9 B6 1.8(8) . . . . ?
B7 B8 B9 B6 37.4(7) . . . . ?
B4 B8 B9 B7 -136.3(8) . . . . ?
B3 B8 B9 B7 -98.5(7) . . . . ?
B2 B8 B9 B7 -35.6(7) . . . . ?
B4 B8 B9 B5 -36.6(7) . . . . ?
B3 B8 B9 B5 1.1(9) . . . . ?
B2 B8 B9 B5 64.0(8) . . . . ?
B7 B8 B9 B5 99.6(8) . . . . ?
C1 B5 B9 B4 -37.8(6) . . . . ?
B6 B5 B9 B4 -138.8(9) . . . . ?
C2 B5 B9 B4 -95.7(8) . . . . ?
C1 B5 B9 B6 101.0(9) . . . . ?
B4 B5 B9 B6 138.8(9) . . . . ?
C2 B5 B9 B6 43.1(8) . . . . ?
C1 B5 B9 B7 60.0(9) . . . . ?
B4 B5 B9 B7 97.9(8) . . . . ?
B6 B5 B9 B7 -41.0(8) . . . . ?
C2 B5 B9 B7 2.1(9) . . . . ?
C1 B5 B9 B8 -2.1(9) . . . . ?
B4 B5 B9 B8 35.7(7) . . . . ?
B6 B5 B9 B8 -103.1(9) . . . . ?
C2 B5 B9 B8 -60.0(9) . . . . ?
B4 B3 C1 C11 -109.5(6) . . . . ?
B8 B3 C1 C11 -146.1(6) . . . . ?
B2 B3 C1 C11 148.2(6) . . . . ?
C2' B3 C1 C11 116.5(9) . . . . ?
B4 B3 C1 C2 106.3(7) . . . . ?
B8 B3 C1 C2 69.7(8) . . . . ?
B2 B3 C1 C2 3.9(8) . . . . ?
B4 B3 C1 C2' 134.0(9) . . . . ?
B8 B3 C1 C2' 97.4(9) . . . . ?
B2 B3 C1 C2' 31.7(9) . . . . ?
B4 B3 C1 B5 34.8(7) . . . . ?
B8 B3 C1 B5 -1.8(9) . . . . ?
B2 B3 C1 B5 -67.6(8) . . . . ?
C2' B3 C1 B5 -99.2(9) . . . . ?
B8 B3 C1 B4 -36.6(6) . . . . ?
B2 B3 C1 B4 -102.3(7) . . . . ?
C2' B3 C1 B4 -134.0(9) . . . . ?
B4 B5 C1 C11 109.3(7) . . . . ?
B6 B5 C1 C11 -152.2(7) . . . . ?
C2 B5 C1 C11 -114.4(7) . . . . ?
B9 B5 C1 C11 146.1(6) . . . . ?
B4 B5 C1 C2 -136.3(7) . . . . ?
B6 B5 C1 C2 -37.8(7) . . . . ?
B9 B5 C1 C2 -99.5(8) . . . . ?
B4 B5 C1 B3 -34.3(7) . . . . ?
B6 B5 C1 B3 64.2(9) . . . . ?
C2 B5 C1 B3 102.0(7) . . . . ?
B9 B5 C1 B3 2.5(9) . . . . ?
B4 B5 C1 C2' -107.3(9) . . . . ?
B6 B5 C1 C2' -8.8(10) . . . . ?
B9 B5 C1 C2' -70.5(10) . . . . ?
B6 B5 C1 B4 98.5(8) . . . . ?
C2 B5 C1 B4 136.3(7) . . . . ?
B9 B5 C1 B4 36.8(7) . . . . ?
B8 B4 C1 C11 143.5(6) . . . . ?
B3 B4 C1 C11 106.7(7) . . . . ?
B9 B4 C1 C11 -149.0(6) . . . . ?
B5 B4 C1 C11 -109.2(7) . . . . ?
B8 B4 C1 C2 -64.1(9) . . . . ?
B3 B4 C1 C2 -100.9(7) . . . . ?
B9 B4 C1 C2 3.4(10) . . . . ?
B5 B4 C1 C2 43.2(7) . . . . ?
B8 B4 C1 B3 36.8(6) . . . . ?
B9 B4 C1 B3 104.3(8) . . . . ?
B5 B4 C1 B3 144.1(7) . . . . ?
B8 B4 C1 C2' -9.6(12) . . . . ?
B3 B4 C1 C2' -46.3(9) . . . . ?
B9 B4 C1 C2' 58.0(11) . . . . ?
B5 B4 C1 C2' 97.8(10) . . . . ?
B8 B4 C1 B5 -107.4(8) . . . . ?
B3 B4 C1 B5 -144.1(7) . . . . ?
B9 B4 C1 B5 -39.8(7) . . . . ?
C11 C1 C2 B1 -150.1(7) . . . . ?
B3 C1 C2 B1 -8.0(10) . . . . ?
B5 C1 C2 B1 100.3(9) . . . . ?
B4 C1 C2 B1 58.5(11) . . . . ?
C11 C1 C2 B5 109.5(7) . . . . ?
B3 C1 C2 B5 -108.3(6) . . . . ?
B4 C1 C2 B5 -41.9(7) . . . . ?
C11 C1 C2 B6 145.3(7) . . . . ?
B3 C1 C2 B6 -72.5(8) . . . . ?
B5 C1 C2 B6 35.8(7) . . . . ?
B4 C1 C2 B6 -6.1(10) . . . . ?
B7 B1 C2 C1 -54.4(12) . . . . ?
B6 B1 C2 C1 -96.7(8) . . . . ?
B2 B1 C2 C1 8.3(11) . . . . ?
B7 B1 C2 B5 9.0(12) . . . . ?
B6 B1 C2 B5 -33.4(8) . . . . ?
B2 B1 C2 B5 71.6(10) . . . . ?
B7 B1 C2 B6 42.3(9) . . . . ?
B2 B1 C2 B6 105.0(8) . . . . ?
B4 B5 C2 C1 37.9(6) . . . . ?
B6 B5 C2 C1 138.8(7) . . . . ?
B9 B5 C2 C1 97.6(7) . . . . ?
C1 B5 C2 B1 -104.5(9) . . . . ?
B4 B5 C2 B1 -66.6(10) . . . . ?
B6 B5 C2 B1 34.3(8) . . . . ?
B9 B5 C2 B1 -6.8(10) . . . . ?
C1 B5 C2 B6 -138.8(7) . . . . ?
B4 B5 C2 B6 -100.9(8) . . . . ?
B9 B5 C2 B6 -41.1(7) . . . . ?
B9 B6 C2 C1 6.3(10) . . . . ?
B5 B6 C2 C1 -35.9(7) . . . . ?
B7 B6 C2 C1 67.9(9) . . . . ?
B1 B6 C2 C1 106.7(8) . . . . ?
B9 B6 C2 B1 -100.3(9) . . . . ?
B5 B6 C2 B1 -142.6(9) . . . . ?
B7 B6 C2 B1 -38.8(8) . . . . ?
B9 B6 C2 B5 42.3(7) . . . . ?
B7 B6 C2 B5 103.8(8) . . . . ?
B1 B6 C2 B5 142.6(9) . . . . ?
B7 B1 C2' C1 54.1(15) . . . . ?
B6 B1 C2' C1 -9.8(14) . . . . ?
B2 B1 C2' C1 94.8(12) . . . . ?
B7 B1 C2' B2 -40.7(10) . . . . ?
B6 B1 C2' B2 -104.6(8) . . . . ?
B7 B1 C2' B3 -5.7(16) . . . . ?
B6 B1 C2' B3 -69.6(13) . . . . ?
B2 B1 C2' B3 35.0(9) . . . . ?
C11 C1 C2' B1 153.9(9) . . . . ?
B3 C1 C2' B1 -97.5(12) . . . . ?
B5 C1 C2' B1 12.4(14) . . . . ?
B4 C1 C2' B1 -54.3(15) . . . . ?
C11 C1 C2' B2 -137.8(8) . . . . ?
B3 C1 C2' B2 -29.2(8) . . . . ?
B5 C1 C2' B2 80.7(11) . . . . ?
B4 C1 C2' B2 14.0(14) . . . . ?
C11 C1 C2' B3 -108.6(8) . . . . ?
B5 C1 C2' B3 109.9(7) . . . . ?
B4 C1 C2' B3 43.2(8) . . . . ?
B3 B2 C2' B1 139.8(11) . . . . ?
B8 B2 C2' B1 98.5(10) . . . . ?
B7 B2 C2' B1 37.2(9) . . . . ?
B3 B2 C2' C1 28.6(8) . . . . ?
B8 B2 C2' C1 -12.8(13) . . . . ?
B7 B2 C2' C1 -74.1(11) . . . . ?
B1 B2 C2' C1 -111.2(14) . . . . ?
B8 B2 C2' B3 -41.3(8) . . . . ?
B7 B2 C2' B3 -102.6(7) . . . . ?
B1 B2 C2' B3 -139.8(11) . . . . ?
C1 B3 C2' B1 107.3(14) . . . . ?
B4 B3 C2' B1 66.5(13) . . . . ?
B8 B3 C2' B1 4.7(14) . . . . ?
B2 B3 C2' B1 -38.3(10) . . . . ?
B4 B3 C2' C1 -40.8(7) . . . . ?
B8 B3 C2' C1 -102.6(7) . . . . ?
B2 B3 C2' C1 -145.6(10) . . . . ?
C1 B3 C2' B2 145.6(10) . . . . ?
B4 B3 C2' B2 104.8(8) . . . . ?
B8 B3 C2' B2 43.0(8) . . . . ?
C7 N1 C3 C4 1.9(9) . . . . ?
Ir1 N1 C3 C4 -175.4(5) . . . . ?
N1 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -2.2(11) . . . . ?
C4 C5 C6 C7 1.9(11) . . . . ?
C3 N1 C7 C6 -2.2(8) . . . . ?
Ir1 N1 C7 C6 175.3(5) . . . . ?
C3 N1 C7 C8 176.9(5) . . . . ?
Ir1 N1 C7 C8 -5.5(6) . . . . ?
C5 C6 C7 N1 0.3(10) . . . . ?
C5 C6 C7 C8 -178.7(6) . . . . ?
N1 C7 C8 C13 -179.8(5) . . . . ?
C6 C7 C8 C13 -0.7(9) . . . . ?
N1 C7 C8 C9 -2.2(7) . . . . ?
C6 C7 C8 C9 176.9(6) . . . . ?
C13 C8 C9 C10 2.0(8) . . . . ?
C7 C8 C9 C10 -175.6(5) . . . . ?
C13 C8 C9 Ir1 -173.8(4) . . . . ?
C7 C8 C9 Ir1 8.6(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
Ir1 C9 C10 C11 173.8(4) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C9 C10 C11 C1 -179.2(5) . . . . ?
C2 C1 C11 C10 175.8(7) . . . . ?
B3 C1 C11 C10 36.0(7) . . . . ?
C2' C1 C11 C10 116.0(10) . . . . ?
B5 C1 C11 C10 -106.7(7) . . . . ?
B4 C1 C11 C10 -34.3(9) . . . . ?
C2 C1 C11 C12 -2.3(10) . . . . ?
B3 C1 C11 C12 -142.1(6) . . . . ?
C2' C1 C11 C12 -62.1(11) . . . . ?
B5 C1 C11 C12 75.2(8) . . . . ?
B4 C1 C11 C12 147.6(7) . . . . ?
C10 C11 C12 C13 2.6(8) . . . . ?
C1 C11 C12 C13 -179.3(6) . . . . ?
C11 C12 C13 C8 -1.8(9) . . . . ?
C9 C8 C13 C12 -0.6(9) . . . . ?
C7 C8 C13 C12 176.9(6) . . . . ?
C18 N2 C14 C15 -0.2(8) . . . . ?
Ir1 N2 C14 C15 178.4(5) . . . . ?
N2 C14 C15 C16 0.5(10) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C14 N2 C18 C17 -0.5(8) . . . . ?
Ir1 N2 C18 C17 -179.1(5) . . . . ?
C14 N2 C18 C19 178.5(5) . . . . ?
Ir1 N2 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 N2 0.8(10) . . . . ?
C16 C17 C18 C19 -178.1(6) . . . . ?
N2 C18 C19 C24 179.1(5) . . . . ?
C17 C18 C19 C24 -2.0(9) . . . . ?
N2 C18 C19 C20 -1.3(7) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
C24 C19 C20 C21 -0.4(8) . . . . ?
C18 C19 C20 C21 180.0(5) . . . . ?
C24 C19 C20 Ir1 -178.3(4) . . . . ?
C18 C19 C20 Ir1 2.1(6) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
Ir1 C20 C21 C22 177.5(4) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C23 C24 C19 -2.0(10) . . . . ?
C20 C19 C24 C23 1.5(9) . . . . ?
C18 C19 C24 C23 -179.0(6) . . . . ?
C29 N4 C25 C26 1.0(8) . . . . ?
Ir1 N4 C25 C26 -170.1(4) . . . . ?
N4 C25 C26 C27 -1.6(9) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C25 C26 C27 C35 -179.8(6) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C35 C27 C28 C29 -178.9(6) . . . . ?
C25 N4 C29 C28 0.3(7) . . . . ?
Ir1 N4 C29 C28 172.4(4) . . . . ?
C25 N4 C29 C30 -178.3(5) . . . . ?
Ir1 N4 C29 C30 -6.3(6) . . . . ?
C27 C28 C29 N4 -1.0(9) . . . . ?
C27 C28 C29 C30 177.5(6) . . . . ?
C34 N3 C30 C31 0.4(8) . . . . ?
Ir1 N3 C30 C31 -178.7(4) . . . . ?
C34 N3 C30 C29 179.0(5) . . . . ?
Ir1 N3 C30 C29 -0.1(6) . . . . ?
N4 C29 C30 N3 4.1(7) . . . . ?
C28 C29 C30 N3 -174.5(5) . . . . ?
N4 C29 C30 C31 -177.3(5) . . . . ?
C28 C29 C30 C31 4.1(9) . . . . ?
N3 C30 C31 C32 1.6(9) . . . . ?
C29 C30 C31 C32 -176.9(6) . . . . ?
C30 C31 C32 C33 -2.8(10) . . . . ?
C30 C31 C32 C39 175.7(6) . . . . ?
C31 C32 C33 C34 2.1(10) . . . . ?
C39 C32 C33 C34 -176.3(6) . . . . ?
C30 N3 C34 C33 -1.1(9) . . . . ?
Ir1 N3 C34 C33 177.9(5) . . . . ?
C32 C33 C34 N3 -0.2(11) . . . . ?
C28 C27 C35 C38 85.7(10) . . . . ?
C26 C27 C35 C38 -93.7(10) . . . . ?
C28 C27 C35 C36 -39.6(11) . . . . ?
C26 C27 C35 C36 141.0(9) . . . . ?
C28 C27 C35 C36' -70.0(16) . . . . ?
C26 C27 C35 C36' 110.6(15) . . . . ?
C28 C27 C35 C38' 162.7(13) . . . . ?
C26 C27 C35 C38' -16.6(15) . . . . ?
C28 C27 C35 C37' 45.6(16) . . . . ?
C26 C27 C35 C37' -133.7(15) . . . . ?
C28 C27 C35 C37 -156.0(10) . . . . ?
C26 C27 C35 C37 24.7(11) . . . . ?
C31 C32 C39 C42 108.3(12) . . . . ?
C33 C32 C39 C42 -73.4(12) . . . . ?
C31 C32 C39 C41' 21(2) . . . . ?
C33 C32 C39 C41' -161(2) . . . . ?
C31 C32 C39 C40 -128.5(10) . . . . ?
C33 C32 C39 C40 49.9(11) . . . . ?
C31 C32 C39 C40' -105(2) . . . . ?
C33 C32 C39 C40' 73(2) . . . . ?
C31 C32 C39 C42' 140.0(19) . . . . ?
C33 C32 C39 C42' -42(2) . . . . ?
C31 C32 C39 C41 -8.4(11) . . . . ?
C33 C32 C39 C41 169.9(9) . . . . ?
