#------------------------------------------------------------------------------
#$Date: 2020-07-16 04:04:58 +0300 (Thu, 16 Jul 2020) $
#$Revision: 254327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558594.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_1558594
loop_
_publ_author_name
'Dang, Li-Long'
'Gao, Xiang'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Selective synthesis and structural transformation between a molecular
 ring-in-ring architecture and an abnormal trefoil knot
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02733B
_journal_year                    2020
_chemical_formula_sum            'C160 H184 F12 Ir4 N20 O26 S4'
_chemical_formula_weight         3928.30
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.1831(13)
_cell_length_b                   15.0508(8)
_cell_length_c                   33.4363(15)
_cell_measurement_reflns_used    5389
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      44.42
_cell_measurement_theta_min      2.87
_cell_volume                     14791.0(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            108399
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.997
_diffrn_reflns_theta_min         3.215
_exptl_absorpt_coefficient_mu    5.389
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             7888
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.286
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         30170
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1303P)²+24.9606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21134
_reflns_number_total             30170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02733b1.cif
_cod_data_source_block           platon_sq_CCDC4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558594
_shelx_shelxl_version_number     2016/6
_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   0.499
_shelx_estimated_absorpt_t_max   0.731
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 0.79090(2) 0.81777(3) 0.33859(2) 0.06769(12) Uani 1 1 d . . . . .
Ir2 Ir 0.60300(2) 0.78733(4) 0.28334(2) 0.08312(15) Uani 1 1 d . . . . .
Ir3 Ir 0.89259(2) 0.32932(3) 0.63956(2) 0.06784(12) Uani 1 1 d . . . . .
Ir4 Ir 0.79785(2) 0.58651(3) 0.70559(2) 0.06217(12) Uani 1 1 d . . . . .
N1 N 0.7303(2) 0.8956(5) 0.3310(2) 0.0717(18) Uani 1 1 d . . . . .
N2 N 0.7381(2) 0.7143(5) 0.3295(2) 0.0713(18) Uani 1 1 d . . . . .
N3 N 0.6615(2) 0.7034(6) 0.3073(3) 0.078(2) Uani 1 1 d . . . . .
N4 N 0.6533(2) 0.8836(6) 0.3078(3) 0.082(2) Uani 1 1 d . . . . .
N5 N 0.7901(2) 0.8067(5) 0.4015(2) 0.0666(17) Uani 1 1 d . . . . .
N6 N 0.7550(2) 0.6898(5) 0.5321(2) 0.0669(17) Uani 1 1 d . . . . .
N7 N 0.4799(2) 0.2943(6) 0.5350(3) 0.081(2) Uani 1 1 d . . . . .
N8 N 0.4097(2) 0.2263(6) 0.6571(2) 0.080(2) Uani 1 1 d . U . . .
N9 N 0.89286(19) 0.4706(4) 0.6483(2) 0.0608(15) Uani 1 1 d . . . . .
N10 N 0.8256(2) 0.3505(5) 0.6517(2) 0.0680(17) Uani 1 1 d . . . . .
N11 N 0.7859(2) 0.4537(5) 0.6777(2) 0.0651(16) Uani 1 1 d . . . . .
N12 N 0.85267(19) 0.5774(4) 0.67280(19) 0.0585(14) Uani 1 1 d . . . . .
N13 N 0.8612(2) 0.3546(5) 0.5768(2) 0.0706(18) Uani 1 1 d . . . . .
N14 N 0.7485(3) 0.4002(8) 0.4421(3) 0.101(3) Uani 1 1 d . . . . .
N15 N 0.4028(2) 0.2322(6) 0.4054(3) 0.084(2) Uani 1 1 d . . . . .
N16 N 0.24873(19) 0.3622(5) 0.34637(19) 0.0594(15) Uani 1 1 d . . . . .
O1 O 0.6815(2) 0.7259(5) 0.5025(2) 0.0893(19) Uani 1 1 d . . . . .
O2 O 0.8191(2) 0.6147(5) 0.56695(19) 0.0797(16) Uani 1 1 d . . . . .
O3 O 0.4810(2) 0.4467(6) 0.5445(2) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.4964(3) 0.1543(7) 0.5170(4) 0.133(4) Uani 1 1 d . . . . .
O5 O 0.7351(3) 0.2533(9) 0.4258(4) 0.151(5) Uani 1 1 d . U . . .
O6 O 0.7382(3) 0.5498(7) 0.4531(2) 0.105(2) Uani 1 1 d . . . . .
O7 O 0.4252(2) 0.3467(5) 0.4512(2) 0.0786(16) Uani 1 1 d . . . . .
O8 O 0.4016(3) 0.1271(8) 0.3537(4) 0.147(4) Uani 1 1 d . U . . .
O9 O 0.8854(4) 0.4044(9) 0.4103(4) 0.162(4) Uani 1 1 d . . . . .
O10 O 0.8704(3) 0.5562(7) 0.4240(4) 0.134(3) Uani 1 1 d . . . . .
O11 O 0.9138(4) 0.5253(9) 0.3736(3) 0.151(4) Uani 1 1 d . . . . .
S1 S 0.89937(11) 0.4964(3) 0.40888(11) 0.1178(11) Uani 1 1 d . . . . .
F1 F 0.9477(3) 0.4816(10) 0.4837(3) 0.180(5) Uani 1 1 d . U . . .
F2 F 0.9837(3) 0.4528(11) 0.4388(3) 0.199(5) Uani 1 1 d . U . . .
F3 F 0.9672(4) 0.5894(12) 0.4491(5) 0.209(6) Uani 1 1 d . U . . .
C53 C 0.5694(3) 0.8737(5) 0.2319(2) 0.102(5) Uani 0.511(17) 1 d G U P A 1
C54 C 0.6035(3) 0.8246(7) 0.2192(2) 0.123(10) Uani 0.511(17) 1 d G U P A 1
C55 C 0.5937(3) 0.7335(6) 0.2222(2) 0.072(5) Uani 0.511(17) 1 d G U P A 1
C56 C 0.5536(3) 0.7264(5) 0.2369(2) 0.094(7) Uani 0.511(17) 1 d G U P A 1
C57 C 0.5386(2) 0.8131(6) 0.24286(19) 0.087(5) Uani 0.511(17) 1 d G U P A 1
C58 C 0.5665(4) 0.9730(7) 0.2336(4) 0.175(16) Uani 0.511(17) 1 d G U P A 1
H58A H 0.539535 0.990028 0.243539 0.263 Uiso 0.511(17) 1 calc R U P A 1
H58B H 0.593815 0.996422 0.252262 0.263 Uiso 0.511(17) 1 calc R U P A 1
H58C H 0.564149 0.997583 0.206038 0.263 Uiso 0.511(17) 1 calc R U P A 1
C59 C 0.6432(4) 0.8624(10) 0.2049(4) 0.131(10) Uani 0.511(17) 1 d G U P A 1
H59A H 0.634262 0.873891 0.175277 0.196 Uiso 0.511(17) 1 calc R U P A 1
H59B H 0.668448 0.819963 0.210557 0.196 Uiso 0.511(17) 1 calc R U P A 1
H59C H 0.652744 0.918153 0.219445 0.196 Uiso 0.511(17) 1 calc R U P A 1
C60 C 0.6212(4) 0.6576(9) 0.2117(4) 0.102(7) Uani 0.511(17) 1 d G U P A 1
H60A H 0.612959 0.602929 0.224210 0.153 Uiso 0.511(17) 1 calc R U P A 1
H60B H 0.653634 0.669819 0.222279 0.153 Uiso 0.511(17) 1 calc R U P A 1
H60C H 0.614903 0.650467 0.181831 0.153 Uiso 0.511(17) 1 calc R U P A 1
C61 C 0.5309(4) 0.6416(7) 0.2447(4) 0.117(9) Uani 0.511(17) 1 d G U P A 1
H61A H 0.533905 0.597537 0.223890 0.175 Uiso 0.511(17) 1 calc R U P A 1
H61B H 0.498583 0.652901 0.243200 0.175 Uiso 0.511(17) 1 calc R U P A 1
H61C H 0.545352 0.619090 0.272017 0.175 Uiso 0.511(17) 1 calc R U P A 1
C62 C 0.4971(3) 0.8366(10) 0.2582(3) 0.149(14) Uani 0.511(17) 1 d G U P A 1
H62A H 0.473129 0.857666 0.235208 0.223 Uiso 0.511(17) 1 calc R U P A 1
H62B H 0.504666 0.883520 0.278926 0.223 Uiso 0.511(17) 1 calc R U P A 1
H62C H 0.486331 0.783959 0.270405 0.223 Uiso 0.511(17) 1 calc R U P A 1
C53' C 0.5758(3) 0.8637(5) 0.2267(2) 0.097(5) Uani 0.489(17) 1 d G U P A 2
C54' C 0.5974(2) 0.7853(6) 0.2168(2) 0.117(10) Uani 0.489(17) 1 d G U P A 2
C55' C 0.5739(3) 0.7109(6) 0.2281(2) 0.105(9) Uani 0.489(17) 1 d G U P A 2
C56' C 0.5378(2) 0.7433(6) 0.2450(2) 0.109(9) Uani 0.489(17) 1 d G U P A 2
C57' C 0.5390(2) 0.8377(6) 0.2441(2) 0.065(4) Uani 0.489(17) 1 d G U P A 2
C58' C 0.5895(4) 0.9580(7) 0.2198(4) 0.147(12) Uani 0.489(17) 1 d G U P A 2
H58D H 0.615954 0.957407 0.207383 0.221 Uiso 0.489(17) 1 calc R U P A 2
H58E H 0.564176 0.988590 0.201460 0.221 Uiso 0.489(17) 1 calc R U P A 2
H58F H 0.597382 0.989294 0.246210 0.221 Uiso 0.489(17) 1 calc R U P A 2
C59' C 0.6381(4) 0.7818(11) 0.1976(4) 0.170(15) Uani 0.489(17) 1 d G U P A 2
H59D H 0.647665 0.842372 0.192899 0.255 Uiso 0.489(17) 1 calc R U P A 2
H59E H 0.663134 0.750695 0.216149 0.255 Uiso 0.489(17) 1 calc R U P A 2
H59F H 0.629929 0.750002 0.171398 0.255 Uiso 0.489(17) 1 calc R U P A 2
C60' C 0.5853(5) 0.6144(8) 0.2231(4) 0.180(17) Uani 0.489(17) 1 d G U P A 2
H60D H 0.584215 0.602118 0.194125 0.270 Uiso 0.489(17) 1 calc R U P A 2
H60E H 0.563201 0.576612 0.232444 0.270 Uiso 0.489(17) 1 calc R U P A 2
H60F H 0.615930 0.601794 0.239544 0.270 Uiso 0.489(17) 1 calc R U P A 2
C61' C 0.5041(4) 0.6872(9) 0.2611(4) 0.166(16) Uani 0.489(17) 1 d G U P A 2
H61D H 0.485127 0.725637 0.273917 0.249 Uiso 0.489(17) 1 calc R U P A 2
H61E H 0.520596 0.644965 0.281455 0.249 Uiso 0.489(17) 1 calc R U P A 2
H61F H 0.484802 0.654470 0.238290 0.249 Uiso 0.489(17) 1 calc R U P A 2
C62' C 0.5067(4) 0.8995(10) 0.2590(3) 0.127(11) Uani 0.489(17) 1 d G U P A 2
H62D H 0.487584 0.930416 0.235549 0.190 Uiso 0.489(17) 1 calc R U P A 2
H62E H 0.524249 0.943212 0.277992 0.190 Uiso 0.489(17) 1 calc R U P A 2
H62F H 0.487437 0.865125 0.273295 0.190 Uiso 0.489(17) 1 calc R U P A 2
C105 C 0.9094(7) 0.1909(15) 0.6454(6) 0.079(5) Uani 0.590(16) 1 d D U P B 1
C106 C 0.9467(5) 0.2427(13) 0.6279(6) 0.080(5) Uani 0.590(16) 1 d D U P B 1
C107 C 0.9653(5) 0.3031(12) 0.6594(5) 0.070(5) Uani 0.590(16) 1 d D U P B 1
C108 C 0.9452(7) 0.2934(17) 0.6936(6) 0.073(5) Uani 0.590(16) 1 d D U P B 1
C109 C 0.9127(7) 0.2241(15) 0.6845(6) 0.079(6) Uani 0.590(16) 1 d D U P B 1
C110 C 0.8852(9) 0.1150(16) 0.6207(10) 0.139(11) Uani 0.590(16) 1 d . U P B 1
H11A H 0.868177 0.136902 0.594030 0.209 Uiso 0.590(16) 1 calc R U P B 1
H11B H 0.864172 0.087666 0.635483 0.209 Uiso 0.590(16) 1 calc R U P B 1
H11C H 0.907547 0.070745 0.616480 0.209 Uiso 0.590(16) 1 calc R U P B 1
C111 C 0.9567(9) 0.2233(18) 0.5887(9) 0.132(10) Uani 0.590(16) 1 d . U P B 1
H11D H 0.971544 0.274710 0.579456 0.198 Uiso 0.590(16) 1 calc R U P B 1
H11E H 0.928325 0.210181 0.568629 0.198 Uiso 0.590(16) 1 calc R U P B 1
H11F H 0.976949 0.171685 0.591408 0.198 Uiso 0.590(16) 1 calc R U P B 1
C112 C 1.0058(6) 0.3641(14) 0.6604(8) 0.108(7) Uani 0.590(16) 1 d . U P B 1
H11G H 1.005684 0.412025 0.680191 0.163 Uiso 0.590(16) 1 calc R U P B 1
H11H H 1.003648 0.389498 0.633032 0.163 Uiso 0.590(16) 1 calc R U P B 1
H11I H 1.034037 0.329936 0.668572 0.163 Uiso 0.590(16) 1 calc R U P B 1
C113 C 0.9596(10) 0.351(2) 0.7295(7) 0.134(10) Uani 0.590(16) 1 d . U P B 1
H11J H 0.992385 0.362528 0.734050 0.201 Uiso 0.590(16) 1 calc R U P B 1
H11K H 0.953184 0.321978 0.753751 0.201 Uiso 0.590(16) 1 calc R U P B 1
H11L H 0.943064 0.407543 0.724688 0.201 Uiso 0.590(16) 1 calc R U P B 1
C114 C 0.8852(9) 0.192(2) 0.7101(9) 0.143(12) Uani 0.590(16) 1 d . U P B 1
H11M H 0.854472 0.180690 0.693701 0.215 Uiso 0.590(16) 1 calc R U P B 1
H11N H 0.883818 0.236694 0.731190 0.215 Uiso 0.590(16) 1 calc R U P B 1
H11O H 0.898219 0.137016 0.723314 0.215 Uiso 0.590(16) 1 calc R U P B 1
C205 C 0.9195(6) 0.2004(11) 0.6320(6) 0.099(13) Uani 0.410(16) 1 d G U P B 2
C206 C 0.9537(5) 0.2680(13) 0.6407(6) 0.116(16) Uani 0.410(16) 1 d G U P B 2
C207 C 0.9552(5) 0.3016(12) 0.6810(6) 0.077(9) Uani 0.410(16) 1 d G U P B 2
C208 C 0.9220(6) 0.2548(11) 0.6973(5) 0.085(9) Uani 0.410(16) 1 d G U P B 2
C209 C 0.8999(5) 0.1922(10) 0.6670(6) 0.092(9) Uani 0.410(16) 1 d G U P B 2
C210 C 0.9063(9) 0.1466(17) 0.5925(9) 0.20(2) Uani 0.410(16) 1 d G U P B 2
H21A H 0.881946 0.104855 0.594561 0.295 Uiso 0.410(16) 1 calc R U P B 2
H21B H 0.895520 0.186809 0.569286 0.295 Uiso 0.410(16) 1 calc R U P B 2
H21C H 0.932784 0.113517 0.588313 0.295 Uiso 0.410(16) 1 calc R U P B 2
C211 C 0.9833(8) 0.299(2) 0.6120(9) 0.170(19) Uani 0.410(16) 1 d G U P B 2
H21D H 1.003858 0.345650 0.625385 0.255 Uiso 0.410(16) 1 calc R U P B 2
H21E H 1.001096 0.248428 0.605590 0.255 Uiso 0.410(16) 1 calc R U P B 2
H21F H 0.963833 0.321718 0.586555 0.255 Uiso 0.410(16) 1 calc R U P B 2
C212 C 0.9867(8) 0.3744(17) 0.7028(9) 0.141(15) Uani 0.410(16) 1 d G U P B 2
H21G H 0.972240 0.405080 0.722291 0.211 Uiso 0.410(16) 1 calc R U P B 2
H21H H 0.992706 0.416989 0.682467 0.211 Uiso 0.410(16) 1 calc R U P B 2
H21I H 1.015453 0.347913 0.717539 0.211 Uiso 0.410(16) 1 calc R U P B 2
C213 C 0.9119(9) 0.2691(18) 0.7394(7) 0.152(16) Uani 0.410(16) 1 d G U P B 2
H21J H 0.899211 0.214427 0.748201 0.227 Uiso 0.410(16) 1 calc R U P B 2
H21K H 0.889810 0.317482 0.737868 0.227 Uiso 0.410(16) 1 calc R U P B 2
H21L H 0.940037 0.284539 0.759212 0.227 Uiso 0.410(16) 1 calc R U P B 2
C214 C 0.8621(8) 0.1283(14) 0.6713(9) 0.143(15) Uani 0.410(16) 1 d G U P B 2
H21M H 0.853036 0.092874 0.646138 0.215 Uiso 0.410(16) 1 calc R U P B 2
H21N H 0.873156 0.088798 0.694707 0.215 Uiso 0.410(16) 1 calc R U P B 2
H21O H 0.835894 0.162093 0.675677 0.215 Uiso 0.410(16) 1 calc R U P B 2
C1 C 0.6943(3) 0.8472(7) 0.3167(3) 0.075(2) Uani 1 1 d . . . . .
C2 C 0.6979(3) 0.7536(8) 0.3164(3) 0.081(3) Uani 1 1 d . . . . .
C3 C 0.7271(3) 0.6256(6) 0.3295(2) 0.0636(19) Uani 1 1 d . . . . .
C4 C 0.7539(3) 0.5513(6) 0.3419(2) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.786002 0.555461 0.350949 0.084 Uiso 1 1 calc R U . . .
C5 C 0.7305(4) 0.4676(7) 0.3404(3) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.747481 0.414602 0.347911 0.097 Uiso 1 1 calc R U . . .
C6 C 0.6846(3) 0.4634(7) 0.3286(3) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.670093 0.407564 0.329279 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6577(3) 0.5373(7) 0.3153(3) 0.071(2) Uani 1 1 d . . . . .
H7 H 0.625651 0.532032 0.305916 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6793(3) 0.6198(7) 0.3163(3) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.6631(4) 0.9715(8) 0.3169(3) 0.084(3) Uani 1 1 d . . . . .
C10 C 0.6360(4) 1.0500(10) 0.3159(4) 0.103(4) Uani 1 1 d . . . . .
H10 H 0.603808 1.046837 0.307073 0.124 Uiso 1 1 calc R U . . .
C11 C 0.6571(5) 1.1302(10) 0.3278(4) 0.105(4) Uani 1 1 d . . . . .
H11 H 0.639071 1.182464 0.326282 0.126 Uiso 1 1 calc R U . . .
C12 C 0.7019(5) 1.1361(8) 0.3413(4) 0.102(4) Uani 1 1 d . . . . .
H12 H 0.715003 1.192579 0.349514 0.123 Uiso 1 1 calc R U . . .
C13 C 0.7315(4) 1.0600(8) 0.3440(3) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.763502 1.065378 0.354038 0.109 Uiso 1 1 calc R U . . .
C14 C 0.7117(4) 0.9799(8) 0.3317(3) 0.082(3) Uani 1 1 d . . . . .
C15 C 0.8000(3) 0.7291(7) 0.4211(3) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.809769 0.680650 0.407039 0.087 Uiso 1 1 calc R U . . .
C16 C 0.7963(3) 0.7173(7) 0.4620(3) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.804091 0.661836 0.475381 0.095 Uiso 1 1 calc R U . . .
C17 C 0.7815(3) 0.7862(7) 0.4826(2) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.7742(4) 0.8663(7) 0.4643(3) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.767274 0.916778 0.478819 0.104 Uiso 1 1 calc R U . . .
C19 C 0.7770(4) 0.8734(7) 0.4225(3) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.769192 0.928425 0.408777 0.097 Uiso 1 1 calc R U . . .
C20 C 0.7754(4) 0.7746(7) 0.5256(3) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.805452 0.779556 0.545016 0.095 Uiso 1 1 calc R U . . .
H20B H 0.755929 0.823137 0.531935 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7086(3) 0.6712(7) 0.5197(3) 0.070(2) Uani 1 1 d . . . . .
C22 C 0.7017(3) 0.5817(6) 0.5334(2) 0.0633(19) Uani 1 1 d . . . . .
C23 C 0.6629(3) 0.5323(6) 0.5281(2) 0.0639(18) Uani 1 1 d . . . . .
H23 H 0.634262 0.556739 0.514942 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6664(3) 0.4447(6) 0.5427(2) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.7088(3) 0.4127(6) 0.5632(3) 0.069(2) Uani 1 1 d . . . . .
H25 H 0.711013 0.353655 0.573500 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7476(2) 0.4633(6) 0.5689(3) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.776152 0.440443 0.583134 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7436(3) 0.5497(6) 0.5530(2) 0.0653(19) Uani 1 1 d . . . . .
C28 C 0.7781(3) 0.6175(6) 0.5525(2) 0.067(2) Uani 1 1 d . . . . .
C29 C 0.5009(3) 0.3795(7) 0.5396(3) 0.079(2) Uani 1 1 d . . . . .
C30 C 0.5474(3) 0.3619(6) 0.5346(3) 0.070(2) Uani 1 1 d . . . . .
C31 C 0.5834(3) 0.4224(7) 0.5400(3) 0.071(2) Uani 1 1 d . . . . .
H31 H 0.579432 0.482988 0.546358 0.085 Uiso 1 1 calc R U . . .
C32 C 0.6259(3) 0.3897(6) 0.5357(3) 0.073(2) Uani 1 1 d . . . . .
C33 C 0.6289(3) 0.2991(7) 0.5264(4) 0.085(3) Uani 1 1 d . . . . .
H33 H 0.657186 0.276091 0.523034 0.102 Uiso 1 1 calc R U . . .
C34 C 0.5920(3) 0.2424(7) 0.5219(4) 0.093(3) Uani 1 1 d . . . . .
H34 H 0.594885 0.181264 0.515789 0.112 Uiso 1 1 calc R U . . .
C35 C 0.5524(3) 0.2751(7) 0.5263(3) 0.082(3) Uani 1 1 d . . . . .
C36 C 0.5081(4) 0.2309(9) 0.5245(4) 0.100(3) Uani 1 1 d . . . . .
C37 C 0.4329(3) 0.2769(9) 0.5360(3) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.422161 0.224577 0.518510 0.104 Uiso 1 1 calc R U . . .
H37B H 0.414168 0.328418 0.523928 0.104 Uiso 1 1 calc R U . . .
C38 C 0.3856(5) 0.1966(11) 0.6237(4) 0.129(4) Uani 1 1 d . U . . .
H38 H 0.360261 0.160679 0.625681 0.155 Uiso 1 1 calc R U . . .
C39 C 0.3926(5) 0.2115(11) 0.5838(4) 0.132(4) Uani 1 1 d . U . . .
H39 H 0.372628 0.185060 0.560832 0.158 Uiso 1 1 calc R U . . .
C40 C 0.4253(3) 0.2600(7) 0.5782(3) 0.080(2) Uani 1 1 d . U . . .
C41 C 0.4543(5) 0.2852(12) 0.6134(5) 0.135(4) Uani 1 1 d . U . . .
H41 H 0.481251 0.316691 0.612349 0.162 Uiso 1 1 calc R U . . .
C42 C 0.4449(5) 0.2656(13) 0.6509(5) 0.137(4) Uani 1 1 d . U . . .
H42 H 0.467021 0.283229 0.674568 0.164 Uiso 1 1 calc R U . . .
C43 C 0.8504(3) 0.8974(7) 0.3374(3) 0.073(2) Uani 1 1 d . . . . .
C44 C 0.8636(3) 0.8027(9) 0.3443(3) 0.092(3) Uani 1 1 d . . . . .
C45 C 0.8403(4) 0.7510(9) 0.3101(4) 0.099(3) Uani 1 1 d . . . . .
C46 C 0.8110(4) 0.8109(8) 0.2802(3) 0.086(3) Uani 1 1 d . . . . .
C47 C 0.8196(3) 0.8987(7) 0.2981(3) 0.074(2) Uani 1 1 d . . . . .
C48 C 0.8697(4) 0.9715(10) 0.3634(4) 0.109(4) Uani 1 1 d . . . . .
H48A H 0.897568 0.991550 0.355814 0.164 Uiso 1 1 calc R U . . .
H48B H 0.876856 0.952625 0.392208 0.164 Uiso 1 1 calc R U . . .
H48C H 0.847691 1.020401 0.359708 0.164 Uiso 1 1 calc R U . . .
C49 C 0.8980(4) 0.7710(10) 0.3799(4) 0.116(4) Uani 1 1 d . . . . .
H49A H 0.893493 0.707474 0.383933 0.175 Uiso 1 1 calc R U . . .
H49B H 0.894958 0.803773 0.404485 0.175 Uiso 1 1 calc R U . . .
H49C H 0.928444 0.780802 0.375066 0.175 Uiso 1 1 calc R U . . .
C50 C 0.8458(5) 0.6585(9) 0.3019(4) 0.108(4) Uani 1 1 d . . . . .
H50A H 0.868162 0.651794 0.284988 0.161 Uiso 1 1 calc R U . . .
H50B H 0.816570 0.633708 0.287347 0.161 Uiso 1 1 calc R U . . .
H50C H 0.856476 0.626752 0.327955 0.161 Uiso 1 1 calc R U . . .
C51 C 0.7819(5) 0.7898(8) 0.2398(3) 0.100(3) Uani 1 1 d . . . . .
H51A H 0.757508 0.833989 0.232760 0.150 Uiso 1 1 calc R U . . .
H51B H 0.768547 0.730631 0.240689 0.150 Uiso 1 1 calc R U . . .
H51C H 0.800117 0.790570 0.219017 0.150 Uiso 1 1 calc R U . . .
C52 C 0.7982(4) 0.9793(7) 0.2762(3) 0.085(3) Uani 1 1 d . . . . .
H52A H 0.794651 1.024583 0.296295 0.128 Uiso 1 1 calc R U . . .
H52B H 0.768289 0.963945 0.259119 0.128 Uiso 1 1 calc R U . . .
H52C H 0.817594 1.002567 0.258748 0.128 Uiso 1 1 calc R U . . .
C63 C 0.8566(2) 0.4933(5) 0.6632(2) 0.0581(17) Uani 1 1 d . . . . .
C64 C 0.8233(2) 0.4328(5) 0.6651(2) 0.0561(16) Uani 1 1 d . . . . .
C65 C 0.7844(3) 0.3139(6) 0.6545(3) 0.068(2) Uani 1 1 d . . . . .
C66 C 0.7656(3) 0.2324(7) 0.6426(3) 0.084(3) Uani 1 1 d . . . . .
H66 H 0.781892 0.188046 0.631701 0.101 Uiso 1 1 calc R U . . .
C67 C 0.7219(4) 0.2179(7) 0.6471(4) 0.087(3) Uani 1 1 d . . . . .
H67 H 0.708460 0.161177 0.640179 0.104 Uiso 1 1 calc R U . . .
C68 C 0.6972(4) 0.2814(7) 0.6611(3) 0.086(3) Uani 1 1 d . . . . .
H68 H 0.666601 0.268844 0.661870 0.103 Uiso 1 1 calc R U . . .
C69 C 0.7150(3) 0.3627(7) 0.6741(3) 0.076(2) Uani 1 1 d . . . . .
H69 H 0.697974 0.405797 0.685041 0.091 Uiso 1 1 calc R U . . .
C70 C 0.7595(3) 0.3791(6) 0.6704(3) 0.0661(19) Uani 1 1 d . . . . .
C71 C 0.8906(2) 0.6173(6) 0.6642(2) 0.0609(18) Uani 1 1 d . . . . .
C72 C 0.9060(3) 0.7067(7) 0.6672(3) 0.074(2) Uani 1 1 d . . . . .
H72 H 0.889176 0.752732 0.676384 0.089 Uiso 1 1 calc R U . . .
C73 C 0.9462(3) 0.7233(7) 0.6564(3) 0.077(2) Uani 1 1 d . . . . .
H73 H 0.957653 0.782284 0.658788 0.092 Uiso 1 1 calc R U . . .
C74 C 0.9712(3) 0.6576(8) 0.6418(3) 0.084(3) Uani 1 1 d . . . . .
H74 H 0.998870 0.673210 0.634627 0.101 Uiso 1 1 calc R U . . .
C75 C 0.9566(3) 0.5711(7) 0.6377(3) 0.074(2) Uani 1 1 d . . . . .
H75 H 0.973407 0.527143 0.627073 0.089 Uiso 1 1 calc R U . . .
C76 C 0.9168(2) 0.5495(5) 0.6495(2) 0.0579(17) Uani 1 1 d . . . . .
C77 C 0.8733(3) 0.4246(7) 0.5560(3) 0.071(2) Uani 1 1 d . . . . .
H77 H 0.896022 0.464578 0.569895 0.085 Uiso 1 1 calc R U . . .
C78 C 0.8534(3) 0.4390(9) 0.5151(3) 0.089(3) Uani 1 1 d . . . . .
H78 H 0.862669 0.488437 0.501387 0.106 Uiso 1 1 calc R U . . .
C79 C 0.8200(3) 0.3825(8) 0.4938(3) 0.082(3) Uani 1 1 d . . . . .
C80 C 0.8077(3) 0.3130(8) 0.5157(3) 0.087(3) Uani 1 1 d . . . . .
H80 H 0.784942 0.272406 0.502617 0.104 Uiso 1 1 calc R U . . .
C81 C 0.8284(3) 0.3020(7) 0.5568(4) 0.084(3) Uani 1 1 d . . . . .
H81 H 0.818590 0.254377 0.571327 0.101 Uiso 1 1 calc R U . . .
C82 C 0.7979(3) 0.3993(10) 0.4489(3) 0.099(4) Uani 1 1 d . . . . .
H82A H 0.808459 0.457075 0.440359 0.119 Uiso 1 1 calc R U . . .
H82B H 0.807217 0.352264 0.431785 0.119 Uiso 1 1 calc R U . . .
C83 C 0.7215(4) 0.3306(11) 0.4289(4) 0.111(4) Uani 1 1 d . . . . .
C84 C 0.6734(3) 0.3594(9) 0.4229(3) 0.092(3) Uani 1 1 d . . . . .
C85 C 0.6338(3) 0.3104(9) 0.4112(4) 0.100(4) Uani 1 1 d . . . . .
H85 H 0.633730 0.248451 0.405653 0.120 Uiso 1 1 calc R U . . .
C86 C 0.5925(3) 0.3615(9) 0.4082(3) 0.091(3) Uani 1 1 d . . . . .
C87 C 0.5935(3) 0.4520(9) 0.4142(4) 0.095(3) Uani 1 1 d . . . . .
H87 H 0.565876 0.484773 0.410042 0.114 Uiso 1 1 calc R U . . .
C88 C 0.6343(3) 0.4945(9) 0.4263(3) 0.088(3) Uani 1 1 d . . . . .
H88 H 0.635405 0.556602 0.431547 0.106 Uiso 1 1 calc R U . . .
C89 C 0.6737(3) 0.4462(9) 0.4307(3) 0.087(3) Uani 1 1 d . . . . .
C90 C 0.7229(4) 0.4764(12) 0.4430(3) 0.104(4) Uani 1 1 d . . . . .
C91 C 0.4330(3) 0.2952(7) 0.4252(3) 0.074(2) Uani 1 1 d . . . . .
C92 C 0.4744(3) 0.2866(7) 0.4087(3) 0.084(3) Uani 1 1 d . . . . .
C93 C 0.5146(3) 0.3349(8) 0.4179(3) 0.083(3) Uani 1 1 d . . . . .
H93 H 0.519108 0.381312 0.437683 0.100 Uiso 1 1 calc R U . . .
C94 C 0.5482(3) 0.3125(8) 0.3968(3) 0.092(3) Uani 1 1 d . . . . .
C95 C 0.5419(3) 0.2491(10) 0.3679(4) 0.111(4) Uani 1 1 d . . . . .
H95 H 0.565689 0.236024 0.354492 0.133 Uiso 1 1 calc R U . . .
C96 C 0.5000(4) 0.2007(11) 0.3569(5) 0.137(6) Uani 1 1 d . . . . .
H96 H 0.495032 0.156610 0.336039 0.165 Uiso 1 1 calc R U . . .
C97 C 0.4674(3) 0.2214(9) 0.3782(4) 0.100(4) Uani 1 1 d . . . . .
C98 C 0.4217(4) 0.1868(8) 0.3743(4) 0.101(4) Uani 1 1 d . . . . .
C99 C 0.3599(3) 0.2106(6) 0.4149(3) 0.078(2) Uani 1 1 d . . . . .
H99A H 0.362669 0.217818 0.444753 0.093 Uiso 1 1 calc R U . . .
H99B H 0.352780 0.147436 0.407951 0.093 Uiso 1 1 calc R U . . .
C100 C 0.2908(2) 0.3966(6) 0.3547(3) 0.0637(19) Uani 1 1 d . . . . .
H100 H 0.295556 0.454416 0.345059 0.076 Uiso 1 1 calc R U . . .
C101 C 0.3277(3) 0.3488(7) 0.3771(3) 0.069(2) Uani 1 1 d . . . . .
H101 H 0.357518 0.373024 0.382056 0.083 Uiso 1 1 calc R U . . .
C102 C 0.3206(3) 0.2683(6) 0.3917(3) 0.070(2) Uani 1 1 d . . . . .
C103 C 0.2771(3) 0.2355(6) 0.3845(3) 0.069(2) Uani 1 1 d . . . . .
H103 H 0.271515 0.178786 0.394888 0.083 Uiso 1 1 calc R U . . .
C104 C 0.2412(3) 0.2852(6) 0.3622(3) 0.067(2) Uani 1 1 d . . . . .
H104 H 0.210999 0.263418 0.358307 0.080 Uiso 1 1 calc R U . . .
C115 C 0.8104(6) 0.7056(11) 0.7448(5) 0.060(4) Uani 0.60(2) 1 d . U P C 1
C116 C 0.7650(7) 0.6683(14) 0.7441(6) 0.071(4) Uani 0.60(2) 1 d . U P C 1
C117 C 0.7713(8) 0.5726(16) 0.7587(7) 0.084(4) Uani 0.60(2) 1 d . U P C 1
C118 C 0.8209(10) 0.5589(13) 0.7681(7) 0.093(7) Uani 0.60(2) 1 d D U P C 1
C119 C 0.8430(6) 0.6380(14) 0.7619(6) 0.071(5) Uani 0.60(2) 1 d D U P C 1
C120 C 0.8180(8) 0.7965(16) 0.7327(6) 0.104(7) Uani 0.60(2) 1 d . U P C 1
H12A H 0.824303 0.834676 0.757037 0.156 Uiso 0.60(2) 1 calc R U P C 1
H12B H 0.790757 0.817976 0.713204 0.156 Uiso 0.60(2) 1 calc R U P C 1
H12C H 0.843969 0.797748 0.719656 0.156 Uiso 0.60(2) 1 calc R U P C 1
C121 C 0.7223(7) 0.7158(17) 0.7336(8) 0.095(7) Uani 0.60(2) 1 d . U P C 1
H12D H 0.722101 0.762434 0.754041 0.142 Uiso 0.60(2) 1 calc R U P C 1
H12E H 0.697185 0.674391 0.733417 0.142 Uiso 0.60(2) 1 calc R U P C 1
H12F H 0.718687 0.742710 0.706404 0.142 Uiso 0.60(2) 1 calc R U P C 1
C122 C 0.7356(11) 0.517(2) 0.7683(8) 0.120(10) Uani 0.60(2) 1 d . U P C 1
H12G H 0.709236 0.516932 0.745016 0.181 Uiso 0.60(2) 1 calc R U P C 1
H12H H 0.726710 0.540430 0.792684 0.181 Uiso 0.60(2) 1 calc R U P C 1
H12I H 0.746991 0.456136 0.773758 0.181 Uiso 0.60(2) 1 calc R U P C 1
C123 C 0.8420(11) 0.4725(17) 0.7877(7) 0.120(9) Uani 0.60(2) 1 d . U P C 1
H12J H 0.845443 0.475675 0.817501 0.180 Uiso 0.60(2) 1 calc R U P C 1
H12K H 0.871836 0.463920 0.781394 0.180 Uiso 0.60(2) 1 calc R U P C 1
H12L H 0.822073 0.422541 0.776690 0.180 Uiso 0.60(2) 1 calc R U P C 1
C124 C 0.8922(7) 0.645(2) 0.7671(6) 0.112(8) Uani 0.60(2) 1 d . U P C 1
H12M H 0.900197 0.705211 0.760677 0.168 Uiso 0.60(2) 1 calc R U P C 1
H12N H 0.902243 0.602616 0.748656 0.168 Uiso 0.60(2) 1 calc R U P C 1
H12O H 0.907093 0.630563 0.795634 0.168 Uiso 0.60(2) 1 calc R U P C 1
C215 C 0.8229(6) 0.6734(13) 0.7543(5) 0.084(11) Uani 0.40(2) 1 d G U P C 2
C216 C 0.7754(6) 0.6680(10) 0.7499(5) 0.071(6) Uani 0.40(2) 1 d G U P C 2
C217 C 0.7648(4) 0.5806(10) 0.7598(4) 0.068(5) Uani 0.40(2) 1 d G U P C 2
C218 C 0.8058(4) 0.5320(11) 0.7704(4) 0.061(6) Uani 0.40(2) 1 d G U P C 2
C219 C 0.8417(4) 0.5894(14) 0.7669(4) 0.064(7) Uani 0.40(2) 1 d G U P C 2
C220 C 0.8489(10) 0.7542(17) 0.7468(8) 0.19(2) Uani 0.40(2) 1 d G U P C 2
H22A H 0.880303 0.750119 0.763078 0.285 Uiso 0.40(2) 1 calc R U P C 2
H22B H 0.834454 0.807398 0.754980 0.285 Uiso 0.40(2) 1 calc R U P C 2
H22C H 0.849075 0.757926 0.717613 0.285 Uiso 0.40(2) 1 calc R U P C 2
C221 C 0.7421(9) 0.7421(15) 0.7370(8) 0.089(10) Uani 0.40(2) 1 d G U P C 2
H22D H 0.713140 0.717685 0.721395 0.133 Uiso 0.40(2) 1 calc R U P C 2
H22E H 0.754125 0.783951 0.719658 0.133 Uiso 0.40(2) 1 calc R U P C 2
H22F H 0.737083 0.773018 0.761348 0.133 Uiso 0.40(2) 1 calc R U P C 2
C222 C 0.7182(6) 0.5456(15) 0.7593(7) 0.075(8) Uani 0.40(2) 1 d G U P C 2
H22G H 0.696386 0.570095 0.735561 0.113 Uiso 0.40(2) 1 calc R U P C 2
H22H H 0.709376 0.563139 0.784604 0.113 Uiso 0.40(2) 1 calc R U P C 2
H22I H 0.718333 0.480631 0.757298 0.113 Uiso 0.40(2) 1 calc R U P C 2
C223 C 0.8103(8) 0.4363(14) 0.7830(6) 0.097(9) Uani 0.40(2) 1 d G U P C 2
H22J H 0.806531 0.430471 0.811182 0.146 Uiso 0.40(2) 1 calc R U P C 2
H22K H 0.840519 0.414558 0.781462 0.146 Uiso 0.40(2) 1 calc R U P C 2
H22L H 0.786927 0.401239 0.764486 0.146 Uiso 0.40(2) 1 calc R U P C 2
C224 C 0.8911(6) 0.565(2) 0.7753(6) 0.110(11) Uani 0.40(2) 1 d G U P C 2
H22M H 0.907316 0.608242 0.761817 0.165 Uiso 0.40(2) 1 calc R U P C 2
H22N H 0.894433 0.505618 0.764518 0.165 Uiso 0.40(2) 1 calc R U P C 2
H22O H 0.903991 0.566021 0.804964 0.165 Uiso 0.40(2) 1 calc R U P C 2
C125 C 0.9513(6) 0.5036(17) 0.4465(6) 0.153(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
N5 Ir1 N1 87.5(3) . . ?
N5 Ir1 C47 140.4(3) . . ?
N1 Ir1 C47 94.1(3) . . ?
N5 Ir1 C43 105.0(3) . . ?
N1 Ir1 C43 112.7(3) . . ?
C47 Ir1 C43 38.7(4) . . ?
N5 Ir1 C44 98.3(3) . . ?
N1 Ir1 C44 152.6(4) . . ?
C47 Ir1 C44 64.5(4) . . ?
C43 Ir1 C44 40.0(4) . . ?
N5 Ir1 C46 163.2(3) . . ?
N1 Ir1 C46 109.0(3) . . ?
C47 Ir1 C46 39.2(4) . . ?
C43 Ir1 C46 67.0(4) . . ?
C44 Ir1 C46 65.8(4) . . ?
N5 Ir1 C45 124.1(4) . . ?
N1 Ir1 C45 148.2(4) . . ?
C47 Ir1 C45 64.7(4) . . ?
C43 Ir1 C45 66.2(4) . . ?
C44 Ir1 C45 38.3(5) . . ?
C46 Ir1 C45 39.7(4) . . ?
N5 Ir1 N2 84.8(3) . . ?
N1 Ir1 N2 78.4(3) . . ?
C47 Ir1 N2 134.3(3) . . ?
C43 Ir1 N2 165.2(3) . . ?
C44 Ir1 N2 128.6(4) . . ?
C46 Ir1 N2 100.6(4) . . ?
C45 Ir1 N2 99.2(4) . . ?
C56 Ir2 N8 113.7(3) . 3_666 ?
C56 Ir2 N4 155.0(3) . . ?
N8 Ir2 N4 88.3(3) 3_666 . ?
C56 Ir2 C57 38.83(13) . . ?
N8 Ir2 C57 106.2(3) 3_666 . ?
N4 Ir2 C57 126.0(3) . . ?
C56 Ir2 C55 38.63(14) . . ?
N8 Ir2 C55 147.2(4) 3_666 . ?
N4 Ir2 C55 123.2(3) . . ?
C57 Ir2 C55 64.2(2) . . ?
C56 Ir2 N3 113.6(3) . . ?
N8 Ir2 N3 84.4(3) 3_666 . ?
N4 Ir2 N3 78.7(3) . . ?
C57 Ir2 N3 152.4(3) . . ?
C55 Ir2 N3 92.9(3) . . ?
N8 Ir2 C55' 128.2(3) 3_666 . ?
N4 Ir2 C55' 143.1(3) . . ?
N3 Ir2 C55' 98.2(3) . . ?
N8 Ir2 C56' 100.9(3) 3_666 . ?
N4 Ir2 C56' 154.1(3) . . ?
N3 Ir2 C56' 125.9(3) . . ?
C55' Ir2 C56' 37.93(13) . . ?
N8 Ir2 C54' 164.2(3) 3_666 . ?
N4 Ir2 C54' 106.4(3) . . ?
N3 Ir2 C54' 103.6(3) . . ?
C55' Ir2 C54' 37.93(13) . . ?
C56' Ir2 C54' 63.3(2) . . ?
N8 Ir2 C57' 105.7(3) 3_666 . ?
N4 Ir2 C57' 116.6(3) . . ?
N3 Ir2 C57' 161.4(3) . . ?
C55' Ir2 C57' 63.2(2) . . ?
C56' Ir2 C57' 37.70(13) . . ?
C54' Ir2 C57' 63.0(2) . . ?
N8 Ir2 C53' 138.1(3) 3_666 . ?
N4 Ir2 C53' 94.0(3) . . ?
N3 Ir2 C53' 137.1(3) . . ?
C55' Ir2 C53' 63.2(2) . . ?
C56' Ir2 C53' 63.0(2) . . ?
C54' Ir2 C53' 37.70(13) . . ?
C57' Ir2 C53' 37.55(13) . . ?
C56 Ir2 C53 63.8(2) . . ?
N8 Ir2 C53 129.7(3) 3_666 . ?
N4 Ir2 C53 93.4(3) . . ?
C57 Ir2 C53 37.82(13) . . ?
C55 Ir2 C53 63.0(2) . . ?
N3 Ir2 C53 145.1(3) . . ?
C206 Ir3 C207 40.1(3) . . ?
C206 Ir3 N13 107.1(6) . . ?
C207 Ir3 N13 144.2(6) . . ?
C206 Ir3 C205 39.8(4) . . ?
C207 Ir3 C205 66.0(5) . . ?
N13 Ir3 C205 98.1(6) . . ?
N13 Ir3 C105 107.8(6) . . ?
C206 Ir3 N9 117.8(6) . . ?
C207 Ir3 N9 97.5(5) . . ?
N13 Ir3 N9 86.8(3) . . ?
C205 Ir3 N9 157.6(5) . . ?
C105 Ir3 N9 163.2(5) . . ?
N13 Ir3 C109 143.4(6) . . ?
C105 Ir3 C109 37.4(5) . . ?
N9 Ir3 C109 129.5(6) . . ?
C206 Ir3 N10 158.6(6) . . ?
C207 Ir3 N10 129.6(6) . . ?
N13 Ir3 N10 86.2(3) . . ?
C205 Ir3 N10 123.3(6) . . ?
C105 Ir3 N10 109.7(7) . . ?
N9 Ir3 N10 78.7(3) . . ?
C109 Ir3 N10 95.9(6) . . ?
N13 Ir3 C107 121.6(5) . . ?
C105 Ir3 C107 66.1(7) . . ?
N9 Ir3 C107 99.5(5) . . ?
C109 Ir3 C107 63.5(7) . . ?
N10 Ir3 C107 152.2(5) . . ?
N13 Ir3 C108 159.3(5) . . ?
C105 Ir3 C108 64.7(8) . . ?
N9 Ir3 C108 98.8(7) . . ?
C109 Ir3 C108 38.0(8) . . ?
N10 Ir3 C108 114.4(5) . . ?
C107 Ir3 C108 38.0(5) . . ?
N13 Ir3 C106 96.5(5) . . ?
C105 Ir3 C106 42.9(8) . . ?
N9 Ir3 C106 129.3(6) . . ?
C109 Ir3 C106 65.6(8) . . ?
N10 Ir3 C106 151.9(6) . . ?
C107 Ir3 C106 37.6(5) . . ?
C108 Ir3 C106 64.5(8) . . ?
C206 Ir3 C208 65.2(5) . . ?
C207 Ir3 C208 38.3(3) . . ?
N13 Ir3 C208 160.2(5) . . ?
C205 Ir3 C208 63.9(5) . . ?
N9 Ir3 C208 113.0(5) . . ?
N10 Ir3 C208 96.6(5) . . ?
C118 Ir4 N16 154.4(8) . 3_666 ?
C215 Ir4 N16 117.8(6) . 3_666 ?
C118 Ir4 C117 41.0(9) . . ?
N16 Ir4 C117 114.7(6) 3_666 . ?
C215 Ir4 C216 38.8(3) . . ?
N16 Ir4 C216 95.9(5) 3_666 . ?
C215 Ir4 C219 38.6(3) . . ?
N16 Ir4 C219 156.3(6) 3_666 . ?
C216 Ir4 C219 63.7(4) . . ?
C118 Ir4 C116 67.3(9) . . ?
N16 Ir4 C116 88.4(6) 3_666 . ?
C117 Ir4 C116 41.4(8) . . ?
C118 Ir4 N12 111.7(8) . . ?
C215 Ir4 N12 104.4(5) . . ?
N16 Ir4 N12 92.8(2) 3_666 . ?
C117 Ir4 N12 152.5(6) . . ?
C216 Ir4 N12 140.8(5) . . ?
C219 Ir4 N12 96.1(4) . . ?
C116 Ir4 N12 146.1(6) . . ?
C118 Ir4 C119 38.1(5) . . ?
N16 Ir4 C119 137.8(6) 3_666 . ?
C117 Ir4 C119 66.1(7) . . ?
C116 Ir4 C119 64.6(7) . . ?
N12 Ir4 C119 93.4(5) . . ?
C118 Ir4 N11 103.2(6) . . ?
C215 Ir4 N11 153.2(6) . . ?
N16 Ir4 N11 88.2(3) 3_666 . ?
C117 Ir4 N11 102.1(7) . . ?
C216 Ir4 N11 139.8(5) . . ?
C219 Ir4 N11 115.0(6) . . ?
C116 Ir4 N11 135.4(6) . . ?
N12 Ir4 N11 78.5(2) . . ?
C119 Ir4 N11 133.8(6) . . ?
C118 Ir4 C115 66.0(7) . . ?
N16 Ir4 C115 100.6(5) 3_666 . ?
C117 Ir4 C115 68.2(7) . . ?
C116 Ir4 C115 39.4(7) . . ?
N12 Ir4 C115 107.6(4) . . ?
C119 Ir4 C115 38.2(7) . . ?
N11 Ir4 C115 168.9(5) . . ?
C215 Ir4 C217 63.1(4) . . ?
N16 Ir4 C217 109.9(4) 3_666 . ?
C216 Ir4 C217 37.2(3) . . ?
C219 Ir4 C217 61.9(4) . . ?
N12 Ir4 C217 157.1(4) . . ?
N11 Ir4 C217 104.2(4) . . ?
C1 N1 C14 102.2(8) . . ?
C1 N1 Ir1 110.8(6) . . ?
C14 N1 Ir1 146.7(7) . . ?
C2 N2 C3 103.2(7) . . ?
C2 N2 Ir1 108.0(7) . . ?
C3 N2 Ir1 148.7(5) . . ?
C2 N3 C8 102.3(7) . . ?
C2 N3 Ir2 108.6(6) . . ?
C8 N3 Ir2 149.0(6) . . ?
C1 N4 C9 101.9(8) . . ?
C1 N4 Ir2 110.8(7) . . ?
C9 N4 Ir2 147.2(6) . . ?
C19 N5 C15 117.2(7) . . ?
C19 N5 Ir1 122.4(6) . . ?
C15 N5 Ir1 120.2(6) . . ?
C28 N6 C21 110.2(7) . . ?
C28 N6 C20 125.5(8) . . ?
C21 N6 C20 124.2(8) . . ?
C36 N7 C29 111.6(8) . . ?
C36 N7 C37 123.0(10) . . ?
C29 N7 C37 125.0(9) . . ?
C38 N8 C42 110.8(11) . . ?
C38 N8 Ir2 127.0(8) . 3_666 ?
C42 N8 Ir2 122.2(9) . 3_666 ?
C63 N9 C76 103.5(6) . . ?
C63 N9 Ir3 108.9(5) . . ?
C76 N9 Ir3 147.0(5) . . ?
C64 N10 C65 103.3(7) . . ?
C64 N10 Ir3 108.9(5) . . ?
C65 N10 Ir3 147.5(6) . . ?
C64 N11 C70 104.6(7) . . ?
C64 N11 Ir4 106.3(5) . . ?
C70 N11 Ir4 148.7(6) . . ?
C63 N12 C71 104.1(6) . . ?
C63 N12 Ir4 107.6(5) . . ?
C71 N12 Ir4 146.6(5) . . ?
C81 N13 C77 117.6(9) . . ?
C81 N13 Ir3 120.3(8) . . ?
C77 N13 Ir3 122.1(6) . . ?
C83 N14 C90 110.8(11) . . ?
C83 N14 C82 124.6(12) . . ?
C90 N14 C82 124.0(12) . . ?
C91 N15 C99 125.5(9) . . ?
C91 N15 C98 110.0(8) . . ?
C99 N15 C98 124.5(8) . . ?
C104 N16 C100 119.9(7) . . ?
C104 N16 Ir4 120.6(5) . 3_666 ?
C100 N16 Ir4 116.8(6) . 3_666 ?
O11 S1 O10 115.5(7) . . ?
O11 S1 O9 117.9(8) . . ?
O10 S1 O9 112.7(7) . . ?
O11 S1 C125 100.5(8) . . ?
O10 S1 C125 102.9(8) . . ?
O9 S1 C125 104.6(10) . . ?
C54 C53 C57 108.0 . . ?
C54 C53 C58 126.0 . . ?
C57 C53 C58 126.0 . . ?
C54 C53 Ir2 71.9(2) . . ?
C57 C53 Ir2 68.3(2) . . ?
C58 C53 Ir2 125.4(2) . . ?
C53 C54 C55 108.0 . . ?
C53 C54 C59 126.0 . . ?
C55 C54 C59 126.0 . . ?
C53 C54 Ir2 71.0(2) . . ?
C55 C54 Ir2 68.8(2) . . ?
C59 C54 Ir2 125.8(2) . . ?
C56 C55 C54 108.0 . . ?
C56 C55 C60 126.0 . . ?
C54 C55 C60 126.0 . . ?
C56 C55 Ir2 68.6(2) . . ?
C54 C55 Ir2 73.7(3) . . ?
C60 C55 Ir2 123.3(2) . . ?
C55 C56 C57 108.0 . . ?
C55 C56 C61 126.0 . . ?
C57 C56 C61 126.0 . . ?
C55 C56 Ir2 72.7(2) . . ?
C57 C56 Ir2 71.9(2) . . ?
C61 C56 Ir2 121.2(2) . . ?
C53 C57 C56 108.0 . . ?
C53 C57 C62 126.0 . . ?
C56 C57 C62 126.0 . . ?
C53 C57 Ir2 73.9(3) . . ?
C56 C57 Ir2 69.3(2) . . ?
C62 C57 Ir2 122.5(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57' C53' C54' 108.0 . . ?
C57' C53' C58' 126.0 . . ?
C54' C53' C58' 126.0 . . ?
C57' C53' Ir2 71.2(2) . . ?
C54' C53' Ir2 70.5(2) . . ?
C58' C53' Ir2 123.9(2) . . ?
C55' C54' C53' 108.0 . . ?
C55' C54' C59' 126.0 . . ?
C53' C54' C59' 126.0 . . ?
C55' C54' Ir2 70.7(2) . . ?
C53' C54' Ir2 71.8(2) . . ?
C59' C54' Ir2 123.2(2) . . ?
C54' C55' C56' 108.0 . . ?
C54' C55' C60' 126.0 . . ?
C56' C55' C60' 126.0 . . ?
C54' C55' Ir2 71.4(2) . . ?
C56' C55' Ir2 71.4(2) . . ?
C60' C55' Ir2 122.8(2) . . ?
C57' C56' C55' 108.0 . . ?
C57' C56' C61' 126.0 . . ?
C55' C56' C61' 126.0 . . ?
C57' C56' Ir2 71.8(2) . . ?
C55' C56' Ir2 70.7(2) . . ?
C61' C56' Ir2 123.2(2) . . ?
C53' C57' C56' 108.0 . . ?
C53' C57' C62' 126.0 . . ?
C56' C57' C62' 126.0 . . ?
C53' C57' Ir2 71.2(2) . . ?
C56' C57' Ir2 70.5(2) . . ?
C62' C57' Ir2 123.9(2) . . ?
C53' C58' H58D 109.5 . . ?
C53' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C53' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C54' C59' H59D 109.5 . . ?
C54' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C54' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C55' C60' H60D 109.5 . . ?
C55' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C55' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C56' C61' H61D 109.5 . . ?
C56' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C56' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C57' C62' H62D 109.5 . . ?
C57' C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C57' C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C109 C105 C110 136(2) . . ?
C109 C105 C106 105.5(18) . . ?
C110 C105 C106 118(2) . . ?
C109 C105 Ir3 72.5(12) . . ?
C110 C105 Ir3 128.1(15) . . ?
C106 C105 Ir3 70.2(10) . . ?
C107 C106 C111 133(2) . . ?
C107 C106 C105 103.8(16) . . ?
C111 C106 C105 123(2) . . ?
C107 C106 Ir3 70.7(9) . . ?
C111 C106 Ir3 127.0(13) . . ?
C105 C106 Ir3 66.9(9) . . ?
C106 C107 C108 111.4(19) . . ?
C106 C107 C112 126.0(18) . . ?
C108 C107 C112 122.2(19) . . ?
C106 C107 Ir3 71.7(8) . . ?
C108 C107 Ir3 71.2(10) . . ?
C112 C107 Ir3 130.2(12) . . ?
C109 C108 C107 107.6(19) . . ?
C109 C108 C113 132.6(19) . . ?
C107 C108 C113 120(2) . . ?
C109 C108 Ir3 70.5(11) . . ?
C107 C108 Ir3 70.8(10) . . ?
C113 C108 Ir3 123.8(16) . . ?
C105 C109 C114 122(2) . . ?
C105 C109 C108 111.6(19) . . ?
C114 C109 C108 126(2) . . ?
C105 C109 Ir3 70.2(12) . . ?
C114 C109 Ir3 124.1(14) . . ?
C108 C109 Ir3 71.5(11) . . ?
C105 C110 H11A 109.5 . . ?
C105 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C105 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C106 C111 H11D 109.5 . . ?
C106 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C106 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C107 C112 H11G 109.5 . . ?
C107 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C107 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C108 C113 H11J 109.5 . . ?
C108 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C108 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C109 C114 H11M 109.5 . . ?
C109 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C109 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C206 C205 C209 108.0 . . ?
C206 C205 C210 126.0 . . ?
C209 C205 C210 126.0 . . ?
C206 C205 Ir3 66.9(5) . . ?
C209 C205 Ir3 75.1(5) . . ?
C210 C205 Ir3 123.6(5) . . ?
C205 C206 C207 108.0 . . ?
C205 C206 C211 126.0 . . ?
C207 C206 C211 126.0 . . ?
C205 C206 Ir3 73.3(5) . . ?
C207 C206 Ir3 72.2(6) . . ?
C211 C206 Ir3 120.3(5) . . ?
C208 C207 C206 108.0 . . ?
C208 C207 C212 126.0 . . ?
C206 C207 C212 126.0 . . ?
C208 C207 Ir3 75.3(5) . . ?
C206 C207 Ir3 67.7(5) . . ?
C212 C207 Ir3 122.6(5) . . ?
C209 C208 C207 108.0 . . ?
C209 C208 C213 126.0 . . ?
C207 C208 C213 126.0 . . ?
C209 C208 Ir3 71.9(5) . . ?
C207 C208 Ir3 66.4(5) . . ?
C213 C208 Ir3 127.2(5) . . ?
C208 C209 C205 108.0 . . ?
C208 C209 C214 126.0 . . ?
C205 C209 C214 126.0 . . ?
C208 C209 Ir3 70.8(5) . . ?
C205 C209 Ir3 66.9(5) . . ?
C214 C209 Ir3 127.8(5) . . ?
C205 C210 H21A 109.5 . . ?
C205 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C205 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C206 C211 H21D 109.5 . . ?
C206 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C206 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C207 C212 H21G 109.5 . . ?
C207 C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
C207 C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C208 C213 H21J 109.5 . . ?
C208 C213 H21K 109.5 . . ?
H21J C213 H21K 109.5 . . ?
C208 C213 H21L 109.5 . . ?
H21J C213 H21L 109.5 . . ?
H21K C213 H21L 109.5 . . ?
C209 C214 H21M 109.5 . . ?
C209 C214 H21N 109.5 . . ?
H21M C214 H21N 109.5 . . ?
C209 C214 H21O 109.5 . . ?
H21M C214 H21O 109.5 . . ?
H21N C214 H21O 109.5 . . ?
N1 C1 N4 120.6(9) . . ?
N1 C1 C2 120.1(7) . . ?
N4 C1 C2 118.6(9) . . ?
N3 C2 N2 118.3(10) . . ?
N3 C2 C1 121.0(8) . . ?
N2 C2 C1 120.3(9) . . ?
N2 C3 C4 131.1(8) . . ?
N2 C3 C8 106.9(7) . . ?
C4 C3 C8 121.9(9) . . ?
C3 C4 C5 116.6(8) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 122.8(10) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 118.0(8) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
N3 C8 C7 130.7(8) . . ?
N3 C8 C3 109.3(8) . . ?
C7 C8 C3 120.0(9) . . ?
N4 C9 C10 134.1(11) . . ?
N4 C9 C14 108.1(9) . . ?
C10 C9 C14 117.8(12) . . ?
C11 C10 C9 119.4(12) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 121.5(12) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 122.4(13) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 117.4(12) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C13 C14 N1 131.3(10) . . ?
C13 C14 C9 121.4(10) . . ?
N1 C14 C9 107.2(10) . . ?
N5 C15 C16 121.8(9) . . ?
N5 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.9(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.0(8) . . ?
C18 C17 C20 119.9(9) . . ?
C16 C17 C20 121.1(9) . . ?
C17 C18 C19 118.3(9) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N5 C19 C18 123.5(9) . . ?
N5 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
N6 C20 C17 113.1(8) . . ?
N6 C20 H20A 109.0 . . ?
C17 C20 H20A 109.0 . . ?
N6 C20 H20B 109.0 . . ?
C17 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
O1 C21 N6 121.9(9) . . ?
O1 C21 C22 130.7(8) . . ?
N6 C21 C22 107.4(7) . . ?
C23 C22 C27 122.8(8) . . ?
C23 C22 C21 130.1(7) . . ?
C27 C22 C21 107.0(7) . . ?
C22 C23 C24 118.2(7) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 118.9(8) . . ?
C25 C24 C32 121.9(8) . . ?
C23 C24 C32 119.2(7) . . ?
C26 C25 C24 122.4(8) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 117.8(7) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C22 C27 C26 119.8(8) . . ?
C22 C27 C28 109.3(8) . . ?
C26 C27 C28 130.8(7) . . ?
O2 C28 N6 124.8(9) . . ?
O2 C28 C27 129.1(9) . . ?
N6 C28 C27 106.0(7) . . ?
O3 C29 N7 123.2(8) . . ?
O3 C29 C30 132.9(10) . . ?
N7 C29 C30 103.8(8) . . ?
C35 C30 C31 122.3(8) . . ?
C35 C30 C29 110.6(8) . . ?
C31 C30 C29 127.0(9) . . ?
C30 C31 C32 117.3(9) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C33 C32 C31 117.8(9) . . ?
C33 C32 C24 119.6(8) . . ?
C31 C32 C24 122.5(9) . . ?
C34 C33 C32 122.0(8) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 118.7(9) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C30 121.8(9) . . ?
C34 C35 C36 130.8(10) . . ?
C30 C35 C36 107.3(9) . . ?
O4 C36 N7 123.0(11) . . ?
O4 C36 C35 130.6(11) . . ?
N7 C36 C35 106.4(10) . . ?
N7 C37 C40 114.2(7) . . ?
N7 C37 H37A 108.7 . . ?
C40 C37 H37A 108.7 . . ?
N7 C37 H37B 108.7 . . ?
C40 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
N8 C38 C39 126.4(13) . . ?
N8 C38 H38 116.8 . . ?
C39 C38 H38 116.8 . . ?
C40 C39 C38 121.1(13) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 113.7(12) . . ?
C39 C40 C37 121.5(10) . . ?
C41 C40 C37 124.4(10) . . ?
C40 C41 C42 120.4(13) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N8 C42 C41 126.8(14) . . ?
N8 C42 H42 116.6 . . ?
C41 C42 H42 116.6 . . ?
C47 C43 C48 128.9(10) . . ?
C47 C43 C44 104.6(9) . . ?
C48 C43 C44 126.1(10) . . ?
C47 C43 Ir1 69.9(5) . . ?
C48 C43 Ir1 129.5(7) . . ?
C44 C43 Ir1 70.2(5) . . ?
C45 C44 C49 126.9(13) . . ?
C45 C44 C43 109.5(9) . . ?
C49 C44 C43 123.5(12) . . ?
C45 C44 Ir1 71.5(6) . . ?
C49 C44 Ir1 128.2(7) . . ?
C43 C44 Ir1 69.8(5) . . ?
C44 C45 C50 128.5(12) . . ?
C44 C45 C46 108.6(11) . . ?
C50 C45 C46 122.7(12) . . ?
C44 C45 Ir1 70.2(6) . . ?
C50 C45 Ir1 130.3(8) . . ?
C46 C45 Ir1 69.7(6) . . ?
C47 C46 C51 126.2(10) . . ?
C47 C46 C45 104.7(10) . . ?
C51 C46 C45 129.0(11) . . ?
C47 C46 Ir1 69.3(5) . . ?
C51 C46 Ir1 127.2(8) . . ?
C45 C46 Ir1 70.6(6) . . ?
C43 C47 C46 112.7(9) . . ?
C43 C47 C52 125.7(9) . . ?
C46 C47 C52 121.6(9) . . ?
C43 C47 Ir1 71.4(5) . . ?
C46 C47 Ir1 71.6(5) . . ?
C52 C47 Ir1 125.6(6) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C63 N9 117.4(7) . . ?
N12 C63 C64 121.5(7) . . ?
N9 C63 C64 121.0(7) . . ?
N10 C64 N11 116.3(7) . . ?
N10 C64 C63 120.7(7) . . ?
N11 C64 C63 122.8(7) . . ?
C66 C65 N10 130.9(9) . . ?
C66 C65 C70 120.7(8) . . ?
N10 C65 C70 108.3(8) . . ?
C65 C66 C67 116.9(10) . . ?
C65 C66 H66 121.5 . . ?
C67 C66 H66 121.5 . . ?
C68 C67 C66 122.6(10) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C67 C68 C69 122.4(9) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C70 116.3(9) . . ?
C68 C69 H69 121.8 . . ?
C70 C69 H69 121.8 . . ?
N11 C70 C69 131.4(9) . . ?
N11 C70 C65 107.4(7) . . ?
C69 C70 C65 121.0(9) . . ?
N12 C71 C72 132.1(7) . . ?
N12 C71 C76 108.0(7) . . ?
C72 C71 C76 119.9(7) . . ?
C73 C72 C71 116.7(9) . . ?
C73 C72 H72 121.6 . . ?
C71 C72 H72 121.6 . . ?
C72 C73 C74 123.1(9) . . ?
C72 C73 H73 118.4 . . ?
C74 C73 H73 118.4 . . ?
C75 C74 C73 121.4(8) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C74 C75 C76 118.2(8) . . ?
C74 C75 H75 120.9 . . ?
C76 C75 H75 120.9 . . ?
C75 C76 N9 132.3(8) . . ?
C75 C76 C71 120.6(8) . . ?
N9 C76 C71 107.0(6) . . ?
N13 C77 C78 121.4(9) . . ?
N13 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C77 C78 C79 121.1(11) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C80 C79 C78 116.4(9) . . ?
C80 C79 C82 122.9(10) . . ?
C78 C79 C82 120.7(11) . . ?
C79 C80 C81 120.4(10) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
N13 C81 C80 123.1(11) . . ?
N13 C81 H81 118.5 . . ?
C80 C81 H81 118.5 . . ?
N14 C82 C79 111.0(8) . . ?
N14 C82 H82A 109.4 . . ?
C79 C82 H82A 109.4 . . ?
N14 C82 H82B 109.4 . . ?
C79 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
O5 C83 N14 124.8(11) . . ?
O5 C83 C84 126.4(12) . . ?
N14 C83 C84 108.6(12) . . ?
C89 C84 C85 123.0(10) . . ?
C89 C84 C83 107.4(10) . . ?
C85 C84 C83 129.6(13) . . ?
C84 C85 C86 114.3(12) . . ?
C84 C85 H85 122.9 . . ?
C86 C85 H85 122.9 . . ?
C87 C86 C85 121.7(10) . . ?
C87 C86 C94 120.9(9) . . ?
C85 C86 C94 117.4(11) . . ?
C88 C87 C86 119.7(10) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C87 C88 C89 119.0(12) . . ?
C87 C88 H88 120.5 . . ?
C89 C88 H88 120.5 . . ?
C84 C89 C88 122.2(10) . . ?
C84 C89 C90 107.9(10) . . ?
C88 C89 C90 129.8(12) . . ?
O6 C90 N14 125.5(11) . . ?
O6 C90 C89 129.3(13) . . ?
N14 C90 C89 105.2(13) . . ?
O7 C91 N15 124.4(9) . . ?
O7 C91 C92 129.3(8) . . ?
N15 C91 C92 106.4(8) . . ?
C93 C92 C97 120.7(9) . . ?
C93 C92 C91 129.8(9) . . ?
C97 C92 C91 109.5(9) . . ?
C92 C93 C94 117.2(9) . . ?
C92 C93 H93 121.4 . . ?
C94 C93 H93 121.4 . . ?
C95 C94 C93 122.3(10) . . ?
C95 C94 C86 120.4(10) . . ?
C93 C94 C86 117.3(9) . . ?
C94 C95 C96 121.3(11) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 H95 119.4 . . ?
C97 C96 C95 116.5(10) . . ?
C97 C96 H96 121.8 . . ?
C95 C96 H96 121.8 . . ?
C96 C97 C92 122.0(10) . . ?
C96 C97 C98 130.5(11) . . ?
C92 C97 C98 107.5(10) . . ?
O8 C98 C97 131.4(12) . . ?
O8 C98 N15 121.7(12) . . ?
C97 C98 N15 106.5(9) . . ?
N15 C99 C102 113.1(8) . . ?
N15 C99 H99A 109.0 . . ?
C102 C99 H99A 109.0 . . ?
N15 C99 H99B 109.0 . . ?
C102 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
N16 C100 C101 121.1(8) . . ?
N16 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C102 C101 C100 119.3(8) . . ?
C102 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C101 C102 C103 119.1(8) . . ?
C101 C102 C99 121.9(8) . . ?
C103 C102 C99 119.0(8) . . ?
C102 C103 C104 120.0(9) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
N16 C104 C103 120.5(8) . . ?
N16 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C119 C115 C120 129.5(17) . . ?
C119 C115 C116 106.6(15) . . ?
C120 C115 C116 123.7(18) . . ?
C119 C115 Ir4 70.8(10) . . ?
C120 C115 Ir4 128.0(11) . . ?
C116 C115 Ir4 69.4(8) . . ?
C121 C116 C115 126.1(19) . . ?
C121 C116 C117 125.9(19) . . ?
C115 C116 C117 107.8(17) . . ?
C121 C116 Ir4 129.7(14) . . ?
C115 C116 Ir4 71.2(9) . . ?
C117 C116 Ir4 67.3(11) . . ?
C122 C117 C118 130(2) . . ?
C122 C117 C116 125(2) . . ?
C118 C117 C116 104.5(17) . . ?
C122 C117 Ir4 132.9(16) . . ?
C118 C117 Ir4 68.5(13) . . ?
C116 C117 Ir4 71.3(10) . . ?
C119 C118 C117 110.0(17) . . ?
C119 C118 C123 128(2) . . ?
C117 C118 C123 121(2) . . ?
C119 C118 Ir4 75.2(12) . . ?
C117 C118 Ir4 70.6(12) . . ?
C123 C118 Ir4 127.6(17) . . ?
C118 C119 C115 110.8(16) . . ?
C118 C119 C124 123(2) . . ?
C115 C119 C124 125.7(19) . . ?
C118 C119 Ir4 66.7(12) . . ?
C115 C119 Ir4 71.0(10) . . ?
C124 C119 Ir4 122.9(12) . . ?
C115 C120 H12A 109.5 . . ?
C115 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C115 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 H12D 109.5 . . ?
C116 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C116 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 H12G 109.5 . . ?
C117 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C117 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C118 C123 H12J 109.5 . . ?
C118 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C118 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C119 C124 H12M 109.5 . . ?
C119 C124 H12N 109.5 . . ?
H12M C124 H12N 109.5 . . ?
C119 C124 H12O 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C219 C215 C216 108.0 . . ?
C219 C215 C220 126.0 . . ?
C216 C215 C220 126.0 . . ?
C219 C215 Ir4 73.9(5) . . ?
C216 C215 Ir4 72.7(5) . . ?
C220 C215 Ir4 119.2(5) . . ?
C215 C216 C217 108.0 . . ?
C215 C216 C221 126.0 . . ?
C217 C216 C221 126.0 . . ?
C215 C216 Ir4 68.4(5) . . ?
C217 C216 Ir4 75.8(5) . . ?
C221 C216 Ir4 121.5(5) . . ?
C218 C217 C216 108.0 . . ?
C218 C217 C222 126.0 . . ?
C216 C217 C222 126.0 . . ?
C218 C217 Ir4 72.5(5) . . ?
C216 C217 Ir4 67.0(5) . . ?
C222 C217 Ir4 126.0(4) . . ?
C217 C218 C219 108.0 . . ?
C217 C218 C223 126.0 . . ?
C219 C218 C223 126.0 . . ?
C217 C218 Ir4 71.3(5) . . ?
C219 C218 Ir4 67.6(5) . . ?
C223 C218 Ir4 126.6(5) . . ?
C218 C219 C215 108.0 . . ?
C218 C219 C224 126.0 . . ?
C215 C219 C224 126.0 . . ?
C218 C219 Ir4 75.5(5) . . ?
C215 C219 Ir4 67.6(5) . . ?
C224 C219 Ir4 122.5(5) . . ?
C215 C220 H22A 109.5 . . ?
C215 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C215 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C216 C221 H22D 109.5 . . ?
C216 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C216 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C217 C222 H22G 109.5 . . ?
C217 C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C217 C222 H22I 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C218 C223 H22J 109.5 . . ?
C218 C223 H22K 109.5 . . ?
H22J C223 H22K 109.5 . . ?
C218 C223 H22L 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
C219 C224 H22M 109.5 . . ?
C219 C224 H22N 109.5 . . ?
H22M C224 H22N 109.5 . . ?
C219 C224 H22O 109.5 . . ?
H22M C224 H22O 109.5 . . ?
H22N C224 H22O 109.5 . . ?
F2 C125 F1 105.4(16) . . ?
F2 C125 F3 107.2(16) . . ?
F1 C125 F3 106(2) . . ?
F2 C125 S1 113.7(17) . . ?
F1 C125 S1 113.8(12) . . ?
F3 C125 S1 110.0(14) . . ?
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 N5 2.115(7) . ?
Ir1 N1 2.139(6) . ?
Ir1 C47 2.146(9) . ?
Ir1 C43 2.166(8) . ?
Ir1 C44 2.171(9) . ?
Ir1 C46 2.176(9) . ?
Ir1 C45 2.189(10) . ?
Ir1 N2 2.200(8) . ?
Ir2 C56 2.104(6) . ?
Ir2 N8 2.122(8) 3_666 ?
Ir2 N4 2.124(9) . ?
Ir2 C57 2.137(5) . ?
Ir2 C55 2.157(7) . ?
Ir2 N3 2.171(7) . ?
Ir2 C55' 2.183(7) . ?
Ir2 C56' 2.193(6) . ?
Ir2 C54' 2.193(7) . ?
Ir2 C57' 2.209(6) . ?
Ir2 C53' 2.209(7) . ?
Ir2 C53 2.209(7) . ?
Ir3 C206 2.055(15) . ?
Ir3 C207 2.116(14) . ?
Ir3 N13 2.132(8) . ?
Ir3 C205 2.140(15) . ?
Ir3 C105 2.14(2) . ?
Ir3 N9 2.146(7) . ?
Ir3 C109 2.17(2) . ?
Ir3 N10 2.173(7) . ?
Ir3 C107 2.179(14) . ?
Ir3 C108 2.185(19) . ?
Ir3 C106 2.192(15) . ?
Ir3 C208 2.234(15) . ?
Ir4 C118 2.09(2) . ?
Ir4 C215 2.091(15) . ?
Ir4 N16 2.116(6) 3_666 ?
Ir4 C117 2.12(2) . ?
Ir4 C216 2.148(16) . ?
Ir4 C219 2.174(12) . ?
Ir4 C116 2.176(17) . ?
Ir4 N12 2.187(6) . ?
Ir4 C119 2.198(18) . ?
Ir4 N11 2.201(7) . ?
Ir4 C115 2.201(14) . ?
Ir4 C217 2.261(14) . ?
N1 C1 1.304(12) . ?
N1 C14 1.389(13) . ?
N2 C2 1.332(11) . ?
N2 C3 1.376(12) . ?
N3 C2 1.309(13) . ?
N3 C8 1.375(13) . ?
N4 C1 1.323(11) . ?
N4 C9 1.375(14) . ?
N5 C19 1.334(12) . ?
N5 C15 1.341(12) . ?
N6 C28 1.385(11) . ?
N6 C21 1.397(11) . ?
N6 C20 1.454(12) . ?
N7 C36 1.374(14) . ?
N7 C29 1.422(13) . ?
N7 C37 1.451(11) . ?
N8 C38 1.267(15) . ?
N8 C42 1.274(16) . ?
N9 C63 1.347(9) . ?
N9 C76 1.387(10) . ?
N10 C64 1.324(10) . ?
N10 C65 1.384(11) . ?
N11 C64 1.328(9) . ?
N11 C70 1.367(11) . ?
N12 C63 1.316(10) . ?
N12 C71 1.380(10) . ?
N13 C81 1.325(12) . ?
N13 C77 1.357(12) . ?
N14 C83 1.340(17) . ?
N14 C90 1.386(18) . ?
N14 C82 1.457(12) . ?
N15 C91 1.377(12) . ?
N15 C99 1.438(13) . ?
N15 C98 1.464(16) . ?
N16 C104 1.316(11) . ?
N16 C100 1.341(10) . ?
O1 C21 1.210(10) . ?
O2 C28 1.224(10) . ?
O3 C29 1.207(12) . ?
O4 C36 1.216(15) . ?
O5 C83 1.246(18) . ?
O6 C90 1.214(17) . ?
O7 C91 1.226(11) . ?
O8 C98 1.208(14) . ?
O9 S1 1.451(14) . ?
O10 S1 1.426(10) . ?
O11 S1 1.416(11) . ?
S1 C125 1.78(2) . ?
F1 C125 1.317(19) . ?
F2 C125 1.311(19) . ?
F3 C125 1.37(3) . ?
C53 C54 1.410(4) . ?
C53 C57 1.410(4) . ?
C53 C58 1.499(4) . ?
C54 C55 1.410(4) . ?
C54 C59 1.499(4) . ?
C55 C56 1.410(4) . ?
C55 C60 1.499(4) . ?
C56 C57 1.410(4) . ?
C56 C61 1.499(4) . ?
C57 C62 1.499(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C53' C57' 1.422(4) . ?
C53' C54' 1.422(4) . ?
C53' C58' 1.512(4) . ?
C54' C55' 1.422(4) . ?
C54' C59' 1.512(4) . ?
C55' C56' 1.422(4) . ?
C55' C60' 1.511(4) . ?
C56' C57' 1.422(4) . ?
C56' C61' 1.511(4) . ?
C57' C62' 1.512(4) . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C105 C109 1.382(18) . ?
C105 C110 1.50(3) . ?
C105 C106 1.58(3) . ?
C106 C107 1.407(18) . ?
C106 C111 1.44(3) . ?
C107 C108 1.420(17) . ?
C107 C112 1.52(3) . ?
C108 C109 1.42(3) . ?
C108 C113 1.46(3) . ?
C109 C114 1.41(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C205 C206 1.432(9) . ?
C205 C209 1.432(9) . ?
C205 C210 1.522(10) . ?
C206 C207 1.432(9) . ?
C206 C211 1.522(10) . ?
C207 C208 1.432(9) . ?
C207 C212 1.522(10) . ?
C208 C209 1.432(9) . ?
C208 C213 1.522(10) . ?
C209 C214 1.522(10) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C213 H21L 0.9800 . ?
C214 H21M 0.9800 . ?
C214 H21N 0.9800 . ?
C214 H21O 0.9800 . ?
C1 C2 1.414(15) . ?
C3 C4 1.387(12) . ?
C3 C8 1.412(11) . ?
C4 C5 1.440(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(14) . ?
C7 H7 0.9500 . ?
C9 C10 1.433(15) . ?
C9 C14 1.443(15) . ?
C10 C11 1.38(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.330(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.443(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(16) . ?
C13 H13 0.9500 . ?
C15 C16 1.409(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.349(14) . ?
C17 C20 1.500(11) . ?
C18 C19 1.424(13) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.453(13) . ?
C22 C23 1.364(12) . ?
C22 C27 1.372(11) . ?
C23 C24 1.402(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(11) . ?
C24 C32 1.449(12) . ?
C25 C26 1.372(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.459(13) . ?
C29 C30 1.473(12) . ?
C30 C35 1.353(14) . ?
C30 C31 1.398(13) . ?
C31 C32 1.412(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(14) . ?
C33 C34 1.384(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.332(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.484(15) . ?
C37 C40 1.504(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.275(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.351(17) . ?
C41 C42 1.38(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C47 1.429(13) . ?
C43 C48 1.452(15) . ?
C43 C44 1.483(16) . ?
C44 C45 1.429(18) . ?
C44 C49 1.470(16) . ?
C45 C50 1.436(17) . ?
C45 C46 1.481(16) . ?
C46 C47 1.449(15) . ?
C46 C51 1.468(16) . ?
C47 C52 1.486(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C63 C64 1.368(11) . ?
C65 C66 1.372(14) . ?
C65 C70 1.411(12) . ?
C66 C67 1.379(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.357(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.367(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.400(11) . ?
C69 H69 0.9500 . ?
C71 C72 1.420(13) . ?
C71 C76 1.443(11) . ?
C72 C73 1.366(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.396(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(11) . ?
C75 H75 0.9500 . ?
C77 C78 1.379(13) . ?
C77 H77 0.9500 . ?
C78 C79 1.386(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.375(16) . ?
C79 C82 1.520(14) . ?
C80 C81 1.382(16) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.483(15) . ?
C84 C89 1.331(17) . ?
C84 C85 1.383(15) . ?
C85 C86 1.450(15) . ?
C85 H85 0.9500 . ?
C86 C87 1.377(17) . ?
C86 C94 1.499(15) . ?
C87 C88 1.365(14) . ?
C87 H87 0.9500 . ?
C88 C89 1.373(14) . ?
C88 H88 0.9500 . ?
C89 C90 1.520(16) . ?
C91 C92 1.482(14) . ?
C92 C93 1.387(14) . ?
C92 C97 1.396(14) . ?
C93 C94 1.403(14) . ?
C93 H93 0.9500 . ?
C94 C95 1.339(15) . ?
C95 C96 1.434(18) . ?
C95 H95 0.9500 . ?
C96 C97 1.375(18) . ?
C96 H96 0.9500 . ?
C97 C98 1.453(16) . ?
C99 C102 1.530(11) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.392(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.342(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.374(12) . ?
C103 C104 1.385(12) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C115 C119 1.44(3) . ?
C115 C120 1.46(3) . ?
C115 C116 1.48(2) . ?
C116 C121 1.44(3) . ?
C116 C117 1.52(3) . ?
C117 C122 1.46(3) . ?
C117 C118 1.47(3) . ?
C118 C119 1.403(17) . ?
C118 C123 1.53(3) . ?
C119 C124 1.46(3) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C215 C219 1.410(8) . ?
C215 C216 1.410(8) . ?
C215 C220 1.499(8) . ?
C216 C217 1.410(8) . ?
C216 C221 1.499(8) . ?
C217 C218 1.410(8) . ?
C217 C222 1.499(8) . ?
C218 C219 1.410(8) . ?
C218 C223 1.499(8) . ?
C219 C224 1.499(8) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C223 H22J 0.9800 . ?
C223 H22K 0.9800 . ?
C223 H22L 0.9800 . ?
C224 H22M 0.9800 . ?
C224 H22N 0.9800 . ?
C224 H22O 0.9800 . ?
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
C57 C53 C54 C55 0.0 . . . . ?
C58 C53 C54 C55 180.0 . . . . ?
Ir2 C53 C54 C55 59.0(2) . . . . ?
C57 C53 C54 C59 180.0 . . . . ?
C58 C53 C54 C59 0.0 . . . . ?
Ir2 C53 C54 C59 -121.0(2) . . . . ?
C57 C53 C54 Ir2 -59.0(2) . . . . ?
C58 C53 C54 Ir2 121.0(2) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C59 C54 C55 C56 180.0 . . . . ?
Ir2 C54 C55 C56 60.4(2) . . . . ?
C53 C54 C55 C60 180.0 . . . . ?
C59 C54 C55 C60 0.0 . . . . ?
Ir2 C54 C55 C60 -119.6(2) . . . . ?
C53 C54 C55 Ir2 -60.4(2) . . . . ?
C59 C54 C55 Ir2 119.6(2) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C60 C55 C56 C57 180.0 . . . . ?
Ir2 C55 C56 C57 63.7(3) . . . . ?
C54 C55 C56 C61 180.0 . . . . ?
C60 C55 C56 C61 0.0 . . . . ?
Ir2 C55 C56 C61 -116.3(3) . . . . ?
C54 C55 C56 Ir2 -63.7(3) . . . . ?
C60 C55 C56 Ir2 116.3(3) . . . . ?
C54 C53 C57 C56 0.0 . . . . ?
C58 C53 C57 C56 180.0 . . . . ?
Ir2 C53 C57 C56 -61.3(2) . . . . ?
C54 C53 C57 C62 180.0 . . . . ?
C58 C53 C57 C62 0.0 . . . . ?
Ir2 C53 C57 C62 118.7(2) . . . . ?
C54 C53 C57 Ir2 61.3(2) . . . . ?
C58 C53 C57 Ir2 -118.7(2) . . . . ?
C55 C56 C57 C53 0.0 . . . . ?
C61 C56 C57 C53 180.0 . . . . ?
Ir2 C56 C57 C53 64.2(3) . . . . ?
C55 C56 C57 C62 180.0 . . . . ?
C61 C56 C57 C62 0.0 . . . . ?
Ir2 C56 C57 C62 -115.8(3) . . . . ?
C55 C56 C57 Ir2 -64.2(3) . . . . ?
C61 C56 C57 Ir2 115.8(3) . . . . ?
C57' C53' C54' C55' 0.0 . . . . ?
C58' C53' C54' C55' 180.0 . . . . ?
Ir2 C53' C54' C55' 61.7(2) . . . . ?
C57' C53' C54' C59' 180.0 . . . . ?
C58' C53' C54' C59' 0.0 . . . . ?
Ir2 C53' C54' C59' -118.3(2) . . . . ?
C57' C53' C54' Ir2 -61.7(2) . . . . ?
C58' C53' C54' Ir2 118.3(2) . . . . ?
C53' C54' C55' C56' 0.0 . . . . ?
C59' C54' C55' C56' -180.0 . . . . ?
Ir2 C54' C55' C56' 62.4(2) . . . . ?
C53' C54' C55' C60' 180.0 . . . . ?
C59' C54' C55' C60' 0.0 . . . . ?
Ir2 C54' C55' C60' -117.6(2) . . . . ?
C53' C54' C55' Ir2 -62.4(2) . . . . ?
C59' C54' C55' Ir2 117.6(2) . . . . ?
C54' C55' C56' C57' 0.0 . . . . ?
C60' C55' C56' C57' 180.0 . . . . ?
Ir2 C55' C56' C57' 62.4(3) . . . . ?
C54' C55' C56' C61' -180.0 . . . . ?
C60' C55' C56' C61' 0.0 . . . . ?
Ir2 C55' C56' C61' -117.6(3) . . . . ?
C54' C55' C56' Ir2 -62.4(3) . . . . ?
C60' C55' C56' Ir2 117.6(3) . . . . ?
C54' C53' C57' C56' 0.0 . . . . ?
C58' C53' C57' C56' 180.0 . . . . ?
Ir2 C53' C57' C56' -61.3(2) . . . . ?
C54' C53' C57' C62' 180.0 . . . . ?
C58' C53' C57' C62' 0.0 . . . . ?
Ir2 C53' C57' C62' 118.7(2) . . . . ?
C54' C53' C57' Ir2 61.3(2) . . . . ?
C58' C53' C57' Ir2 -118.7(2) . . . . ?
C55' C56' C57' C53' 0.0 . . . . ?
C61' C56' C57' C53' 180.0 . . . . ?
Ir2 C56' C57' C53' 61.7(2) . . . . ?
C55' C56' C57' C62' 180.0 . . . . ?
C61' C56' C57' C62' 0.0 . . . . ?
Ir2 C56' C57' C62' -118.3(2) . . . . ?
C55' C56' C57' Ir2 -61.7(2) . . . . ?
C61' C56' C57' Ir2 118.3(2) . . . . ?
C109 C105 C106 C107 -2.7(19) . . . . ?
C110 C105 C106 C107 -174.9(17) . . . . ?
Ir3 C105 C106 C107 61.7(11) . . . . ?
C109 C105 C106 C111 175.5(17) . . . . ?
C110 C105 C106 C111 3(3) . . . . ?
Ir3 C105 C106 C111 -120.1(16) . . . . ?
C109 C105 C106 Ir3 -64.4(13) . . . . ?
C110 C105 C106 Ir3 123.4(18) . . . . ?
C111 C106 C107 C108 -176.6(19) . . . . ?
C105 C106 C107 C108 1(2) . . . . ?
Ir3 C106 C107 C108 60.4(14) . . . . ?
C111 C106 C107 C112 -4(3) . . . . ?
C105 C106 C107 C112 174.1(15) . . . . ?
Ir3 C106 C107 C112 -126.8(17) . . . . ?
C111 C106 C107 Ir3 123(2) . . . . ?
C105 C106 C107 Ir3 -59.1(10) . . . . ?
C106 C107 C108 C109 1(2) . . . . ?
C112 C107 C108 C109 -172.6(14) . . . . ?
Ir3 C107 C108 C109 61.2(13) . . . . ?
C106 C107 C108 C113 -179.3(16) . . . . ?
C112 C107 C108 C113 8(3) . . . . ?
Ir3 C107 C108 C113 -119(2) . . . . ?
C106 C107 C108 Ir3 -60.7(13) . . . . ?
C112 C107 C108 Ir3 126.2(16) . . . . ?
C110 C105 C109 C114 -9(4) . . . . ?
C106 C105 C109 C114 -178.6(17) . . . . ?
Ir3 C105 C109 C114 118.5(18) . . . . ?
C110 C105 C109 C108 173(2) . . . . ?
C106 C105 C109 C108 3(2) . . . . ?
Ir3 C105 C109 C108 -59.7(14) . . . . ?
C110 C105 C109 Ir3 -127(3) . . . . ?
C106 C105 C109 Ir3 62.9(12) . . . . ?
C107 C108 C109 C105 -2(2) . . . . ?
C113 C108 C109 C105 177(2) . . . . ?
Ir3 C108 C109 C105 58.9(14) . . . . ?
C107 C108 C109 C114 179.4(19) . . . . ?
C113 C108 C109 C114 -1(4) . . . . ?
Ir3 C108 C109 C114 -119(2) . . . . ?
C107 C108 C109 Ir3 -61.4(13) . . . . ?
C113 C108 C109 Ir3 118(2) . . . . ?
C209 C205 C206 C207 0.0 . . . . ?
C210 C205 C206 C207 180.0 . . . . ?
Ir3 C205 C206 C207 64.3(6) . . . . ?
C209 C205 C206 C211 180.0 . . . . ?
C210 C205 C206 C211 0.0 . . . . ?
Ir3 C205 C206 C211 -115.7(6) . . . . ?
C209 C205 C206 Ir3 -64.3(6) . . . . ?
C210 C205 C206 Ir3 115.7(6) . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C211 C206 C207 C208 180.0 . . . . ?
Ir3 C206 C207 C208 65.0(6) . . . . ?
C205 C206 C207 C212 180.0 . . . . ?
C211 C206 C207 C212 0.0 . . . . ?
Ir3 C206 C207 C212 -115.0(6) . . . . ?
C205 C206 C207 Ir3 -65.0(6) . . . . ?
C211 C206 C207 Ir3 115.0(6) . . . . ?
C206 C207 C208 C209 0.0 . . . . ?
C212 C207 C208 C209 180.0 . . . . ?
Ir3 C207 C208 C209 60.1(6) . . . . ?
C206 C207 C208 C213 180.0 . . . . ?
C212 C207 C208 C213 0.0 . . . . ?
Ir3 C207 C208 C213 -119.9(6) . . . . ?
C206 C207 C208 Ir3 -60.1(6) . . . . ?
C212 C207 C208 Ir3 119.9(6) . . . . ?
C207 C208 C209 C205 0.0 . . . . ?
C213 C208 C209 C205 180.0 . . . . ?
Ir3 C208 C209 C205 56.7(5) . . . . ?
C207 C208 C209 C214 180.0 . . . . ?
C213 C208 C209 C214 0.0 . . . . ?
Ir3 C208 C209 C214 -123.3(5) . . . . ?
C207 C208 C209 Ir3 -56.7(5) . . . . ?
C213 C208 C209 Ir3 123.3(5) . . . . ?
C206 C205 C209 C208 0.0 . . . . ?
C210 C205 C209 C208 180.0 . . . . ?
Ir3 C205 C209 C208 -59.1(5) . . . . ?
C206 C205 C209 C214 180.0 . . . . ?
C210 C205 C209 C214 0.0 . . . . ?
Ir3 C205 C209 C214 120.9(5) . . . . ?
C206 C205 C209 Ir3 59.1(5) . . . . ?
C210 C205 C209 Ir3 -120.9(5) . . . . ?
C14 N1 C1 N4 -1.2(11) . . . . ?
Ir1 N1 C1 N4 -176.5(7) . . . . ?
C14 N1 C1 C2 -171.6(9) . . . . ?
Ir1 N1 C1 C2 13.1(11) . . . . ?
C9 N4 C1 N1 1.1(12) . . . . ?
Ir2 N4 C1 N1 178.1(7) . . . . ?
C9 N4 C1 C2 171.6(9) . . . . ?
Ir2 N4 C1 C2 -11.4(11) . . . . ?
C8 N3 C2 N2 1.4(12) . . . . ?
Ir2 N3 C2 N2 -176.3(7) . . . . ?
C8 N3 C2 C1 -171.6(9) . . . . ?
Ir2 N3 C2 C1 10.7(12) . . . . ?
C3 N2 C2 N3 -0.4(12) . . . . ?
Ir1 N2 C2 N3 177.2(7) . . . . ?
C3 N2 C2 C1 172.7(9) . . . . ?
Ir1 N2 C2 C1 -9.8(11) . . . . ?
N1 C1 C2 N3 170.8(9) . . . . ?
N4 C1 C2 N3 0.2(15) . . . . ?
N1 C1 C2 N2 -2.0(15) . . . . ?
N4 C1 C2 N2 -172.6(9) . . . . ?
C2 N2 C3 C4 -176.4(9) . . . . ?
Ir1 N2 C3 C4 8.1(18) . . . . ?
C2 N2 C3 C8 -0.9(9) . . . . ?
Ir1 N2 C3 C8 -176.4(9) . . . . ?
N2 C3 C4 C5 175.5(8) . . . . ?
C8 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 C6 -1.8(12) . . . . ?
C4 C5 C6 C7 3.2(13) . . . . ?
C5 C6 C7 C8 -3.0(13) . . . . ?
C2 N3 C8 C7 176.1(9) . . . . ?
Ir2 N3 C8 C7 -8(2) . . . . ?
C2 N3 C8 C3 -1.9(10) . . . . ?
Ir2 N3 C8 C3 174.0(10) . . . . ?
C6 C7 C8 N3 -176.2(9) . . . . ?
C6 C7 C8 C3 1.6(12) . . . . ?
N2 C3 C8 N3 1.8(9) . . . . ?
C4 C3 C8 N3 177.8(8) . . . . ?
N2 C3 C8 C7 -176.5(8) . . . . ?
C4 C3 C8 C7 -0.4(12) . . . . ?
C1 N4 C9 C10 -178.4(11) . . . . ?
Ir2 N4 C9 C10 7(2) . . . . ?
C1 N4 C9 C14 -0.5(10) . . . . ?
Ir2 N4 C9 C14 -175.3(9) . . . . ?
N4 C9 C10 C11 179.4(11) . . . . ?
C14 C9 C10 C11 1.6(15) . . . . ?
C9 C10 C11 C12 -1.9(18) . . . . ?
C10 C11 C12 C13 0.7(19) . . . . ?
C11 C12 C13 C14 0.6(16) . . . . ?
C12 C13 C14 N1 -178.8(9) . . . . ?
C12 C13 C14 C9 -0.8(14) . . . . ?
C1 N1 C14 C13 178.9(10) . . . . ?
Ir1 N1 C14 C13 -9.0(18) . . . . ?
C1 N1 C14 C9 0.7(9) . . . . ?
Ir1 N1 C14 C9 172.7(8) . . . . ?
N4 C9 C14 C13 -178.6(9) . . . . ?
C10 C9 C14 C13 -0.3(14) . . . . ?
N4 C9 C14 N1 -0.1(10) . . . . ?
C10 C9 C14 N1 178.1(8) . . . . ?
C19 N5 C15 C16 0.8(13) . . . . ?
Ir1 N5 C15 C16 -174.9(7) . . . . ?
N5 C15 C16 C17 1.1(14) . . . . ?
C15 C16 C17 C18 -5.3(14) . . . . ?
C15 C16 C17 C20 177.5(9) . . . . ?
C16 C17 C18 C19 7.3(15) . . . . ?
C20 C17 C18 C19 -175.5(9) . . . . ?
C15 N5 C19 C18 1.4(15) . . . . ?
Ir1 N5 C19 C18 177.0(8) . . . . ?
C17 C18 C19 N5 -5.6(17) . . . . ?
C28 N6 C20 C17 103.9(9) . . . . ?
C21 N6 C20 C17 -78.8(11) . . . . ?
C18 C17 C20 N6 141.7(10) . . . . ?
C16 C17 C20 N6 -41.1(12) . . . . ?
C28 N6 C21 O1 177.5(8) . . . . ?
C20 N6 C21 O1 -0.2(13) . . . . ?
C28 N6 C21 C22 0.4(9) . . . . ?
C20 N6 C21 C22 -177.3(7) . . . . ?
O1 C21 C22 C23 5.0(16) . . . . ?
N6 C21 C22 C23 -178.3(8) . . . . ?
O1 C21 C22 C27 -177.1(10) . . . . ?
N6 C21 C22 C27 -0.4(9) . . . . ?
C27 C22 C23 C24 -1.3(12) . . . . ?
C21 C22 C23 C24 176.3(8) . . . . ?
C22 C23 C24 C25 2.2(12) . . . . ?
C22 C23 C24 C32 -177.2(8) . . . . ?
C23 C24 C25 C26 -1.3(13) . . . . ?
C32 C24 C25 C26 178.1(8) . . . . ?
C24 C25 C26 C27 -0.6(12) . . . . ?
C23 C22 C27 C26 -0.6(12) . . . . ?
C21 C22 C27 C26 -178.7(7) . . . . ?
C23 C22 C27 C28 178.3(7) . . . . ?
C21 C22 C27 C28 0.2(9) . . . . ?
C25 C26 C27 C22 1.6(12) . . . . ?
C25 C26 C27 C28 -177.1(8) . . . . ?
C21 N6 C28 O2 -179.7(8) . . . . ?
C20 N6 C28 O2 -2.1(13) . . . . ?
C21 N6 C28 C27 -0.3(9) . . . . ?
C20 N6 C28 C27 177.3(7) . . . . ?
C22 C27 C28 O2 179.4(8) . . . . ?
C26 C27 C28 O2 -1.8(15) . . . . ?
C22 C27 C28 N6 0.1(9) . . . . ?
C26 C27 C28 N6 178.8(8) . . . . ?
C36 N7 C29 O3 172.2(11) . . . . ?
C37 N7 C29 O3 -0.5(16) . . . . ?
C36 N7 C29 C30 -5.1(12) . . . . ?
C37 N7 C29 C30 -177.8(8) . . . . ?
O3 C29 C30 C35 -174.6(12) . . . . ?
N7 C29 C30 C35 2.3(11) . . . . ?
O3 C29 C30 C31 9.3(18) . . . . ?
N7 C29 C30 C31 -173.8(9) . . . . ?
C35 C30 C31 C32 1.1(14) . . . . ?
C29 C30 C31 C32 176.8(9) . . . . ?
C30 C31 C32 C33 0.0(13) . . . . ?
C30 C31 C32 C24 -176.7(8) . . . . ?
C25 C24 C32 C33 -37.5(13) . . . . ?
C23 C24 C32 C33 141.9(9) . . . . ?
C25 C24 C32 C31 139.2(9) . . . . ?
C23 C24 C32 C31 -41.4(12) . . . . ?
C31 C32 C33 C34 -0.8(16) . . . . ?
C24 C32 C33 C34 176.0(10) . . . . ?
C32 C33 C34 C35 0.5(19) . . . . ?
C33 C34 C35 C30 0.5(19) . . . . ?
C33 C34 C35 C36 -177.9(12) . . . . ?
C31 C30 C35 C34 -1.4(17) . . . . ?
C29 C30 C35 C34 -177.7(11) . . . . ?
C31 C30 C35 C36 177.4(9) . . . . ?
C29 C30 C35 C36 1.1(12) . . . . ?
C29 N7 C36 O4 -176.1(13) . . . . ?
C37 N7 C36 O4 -3(2) . . . . ?
C29 N7 C36 C35 5.9(13) . . . . ?
C37 N7 C36 C35 178.7(9) . . . . ?
C34 C35 C36 O4 -3(3) . . . . ?
C30 C35 C36 O4 178.0(15) . . . . ?
C34 C35 C36 N7 174.4(13) . . . . ?
C30 C35 C36 N7 -4.2(13) . . . . ?
C36 N7 C37 C40 100.0(13) . . . . ?
C29 N7 C37 C40 -88.1(13) . . . . ?
C42 N8 C38 C39 -7(3) . . . . ?
Ir2 N8 C38 C39 175.1(14) 3_666 . . . ?
N8 C38 C39 C40 -1(3) . . . . ?
C38 C39 C40 C41 7(2) . . . . ?
C38 C39 C40 C37 -179.5(15) . . . . ?
N7 C37 C40 C39 -152.0(14) . . . . ?
N7 C37 C40 C41 20.5(19) . . . . ?
C39 C40 C41 C42 -6(3) . . . . ?
C37 C40 C41 C42 -179.0(15) . . . . ?
C38 N8 C42 C41 8(3) . . . . ?
Ir2 N8 C42 C41 -173.6(16) 3_666 . . . ?
C40 C41 C42 N8 -2(3) . . . . ?
C47 C43 C44 C45 -1.1(10) . . . . ?
C48 C43 C44 C45 -174.2(9) . . . . ?
Ir1 C43 C44 C45 60.8(7) . . . . ?
C47 C43 C44 C49 175.0(9) . . . . ?
C48 C43 C44 C49 1.9(15) . . . . ?
Ir1 C43 C44 C49 -123.1(9) . . . . ?
C47 C43 C44 Ir1 -61.9(5) . . . . ?
C48 C43 C44 Ir1 125.0(9) . . . . ?
C49 C44 C45 C50 -2.0(17) . . . . ?
C43 C44 C45 C50 173.9(10) . . . . ?
Ir1 C44 C45 C50 -126.3(11) . . . . ?
C49 C44 C45 C46 -176.3(9) . . . . ?
C43 C44 C45 C46 -0.4(11) . . . . ?
Ir1 C44 C45 C46 59.3(7) . . . . ?
C49 C44 C45 Ir1 124.3(10) . . . . ?
C43 C44 C45 Ir1 -59.7(6) . . . . ?
C44 C45 C46 C47 1.7(11) . . . . ?
C50 C45 C46 C47 -173.0(10) . . . . ?
Ir1 C45 C46 C47 61.3(6) . . . . ?
C44 C45 C46 C51 177.7(11) . . . . ?
C50 C45 C46 C51 3.0(18) . . . . ?
Ir1 C45 C46 C51 -122.6(12) . . . . ?
C44 C45 C46 Ir1 -59.7(7) . . . . ?
C50 C45 C46 Ir1 125.6(11) . . . . ?
C48 C43 C47 C46 175.0(10) . . . . ?
C44 C43 C47 C46 2.2(10) . . . . ?
Ir1 C43 C47 C46 -59.9(7) . . . . ?
C48 C43 C47 C52 -4.2(15) . . . . ?
C44 C43 C47 C52 -177.0(8) . . . . ?
Ir1 C43 C47 C52 120.9(9) . . . . ?
C48 C43 C47 Ir1 -125.1(10) . . . . ?
C44 C43 C47 Ir1 62.1(5) . . . . ?
C51 C46 C47 C43 -178.7(10) . . . . ?
C45 C46 C47 C43 -2.5(10) . . . . ?
Ir1 C46 C47 C43 59.8(6) . . . . ?
C51 C46 C47 C52 0.6(16) . . . . ?
C45 C46 C47 C52 176.8(8) . . . . ?
Ir1 C46 C47 C52 -121.0(8) . . . . ?
C51 C46 C47 Ir1 121.6(11) . . . . ?
C45 C46 C47 Ir1 -62.3(6) . . . . ?
C71 N12 C63 N9 -1.0(9) . . . . ?
Ir4 N12 C63 N9 -170.2(5) . . . . ?
C71 N12 C63 C64 -175.8(7) . . . . ?
Ir4 N12 C63 C64 15.0(9) . . . . ?
C76 N9 C63 N12 2.2(9) . . . . ?
Ir3 N9 C63 N12 176.1(5) . . . . ?
C76 N9 C63 C64 177.0(7) . . . . ?
Ir3 N9 C63 C64 -9.0(9) . . . . ?
C65 N10 C64 N11 2.1(9) . . . . ?
Ir3 N10 C64 N11 -173.8(5) . . . . ?
C65 N10 C64 C63 -173.6(7) . . . . ?
Ir3 N10 C64 C63 10.5(9) . . . . ?
C70 N11 C64 N10 -2.8(9) . . . . ?
Ir4 N11 C64 N10 172.2(6) . . . . ?
C70 N11 C64 C63 172.8(7) . . . . ?
Ir4 N11 C64 C63 -12.1(9) . . . . ?
N12 C63 C64 N10 173.4(7) . . . . ?
N9 C63 C64 N10 -1.2(11) . . . . ?
N12 C63 C64 N11 -2.0(12) . . . . ?
N9 C63 C64 N11 -176.6(7) . . . . ?
C64 N10 C65 C66 175.2(10) . . . . ?
Ir3 N10 C65 C66 -12.1(18) . . . . ?
C64 N10 C65 C70 -0.5(9) . . . . ?
Ir3 N10 C65 C70 172.2(8) . . . . ?
N10 C65 C66 C67 -175.6(9) . . . . ?
C70 C65 C66 C67 -0.4(14) . . . . ?
C65 C66 C67 C68 2.6(17) . . . . ?
C66 C67 C68 C69 -4.1(18) . . . . ?
C67 C68 C69 C70 3.0(16) . . . . ?
C64 N11 C70 C69 -174.2(9) . . . . ?
Ir4 N11 C70 C69 15.1(17) . . . . ?
C64 N11 C70 C65 2.2(9) . . . . ?
Ir4 N11 C70 C65 -168.6(8) . . . . ?
C68 C69 C70 N11 175.2(9) . . . . ?
C68 C69 C70 C65 -0.8(13) . . . . ?
C66 C65 C70 N11 -177.3(8) . . . . ?
N10 C65 C70 N11 -1.1(9) . . . . ?
C66 C65 C70 C69 -0.5(13) . . . . ?
N10 C65 C70 C69 175.8(8) . . . . ?
C63 N12 C71 C72 178.8(9) . . . . ?
Ir4 N12 C71 C72 -20.0(16) . . . . ?
C63 N12 C71 C76 -0.6(8) . . . . ?
Ir4 N12 C71 C76 160.5(7) . . . . ?
N12 C71 C72 C73 179.4(9) . . . . ?
C76 C71 C72 C73 -1.1(12) . . . . ?
C71 C72 C73 C74 1.7(15) . . . . ?
C72 C73 C74 C75 -0.2(16) . . . . ?
C73 C74 C75 C76 -1.8(15) . . . . ?
C74 C75 C76 N9 178.1(9) . . . . ?
C74 C75 C76 C71 2.3(13) . . . . ?
C63 N9 C76 C75 -178.6(9) . . . . ?
Ir3 N9 C76 C75 11.9(16) . . . . ?
C63 N9 C76 C71 -2.3(8) . . . . ?
Ir3 N9 C76 C71 -171.8(7) . . . . ?
N12 C71 C76 C75 178.7(7) . . . . ?
C72 C71 C76 C75 -0.9(12) . . . . ?
N12 C71 C76 N9 1.9(8) . . . . ?
C72 C71 C76 N9 -177.6(7) . . . . ?
C81 N13 C77 C78 -2.1(12) . . . . ?
Ir3 N13 C77 C78 178.6(7) . . . . ?
N13 C77 C78 C79 0.3(14) . . . . ?
C77 C78 C79 C80 0.9(14) . . . . ?
C77 C78 C79 C82 179.4(9) . . . . ?
C78 C79 C80 C81 -0.2(14) . . . . ?
C82 C79 C80 C81 -178.7(9) . . . . ?
C77 N13 C81 C80 2.9(13) . . . . ?
Ir3 N13 C81 C80 -177.8(7) . . . . ?
C79 C80 C81 N13 -1.8(15) . . . . ?
C83 N14 C82 C79 -96.8(14) . . . . ?
C90 N14 C82 C79 92.7(14) . . . . ?
C80 C79 C82 N14 50.8(15) . . . . ?
C78 C79 C82 N14 -127.6(11) . . . . ?
C90 N14 C83 O5 -178.4(13) . . . . ?
C82 N14 C83 O5 10(2) . . . . ?
C90 N14 C83 C84 -4.2(14) . . . . ?
C82 N14 C83 C84 -175.8(10) . . . . ?
O5 C83 C84 C89 177.4(14) . . . . ?
N14 C83 C84 C89 3.3(14) . . . . ?
O5 C83 C84 C85 -3(2) . . . . ?
N14 C83 C84 C85 -177.2(12) . . . . ?
C89 C84 C85 C86 -0.1(17) . . . . ?
C83 C84 C85 C86 -179.5(11) . . . . ?
C84 C85 C86 C87 3.6(16) . . . . ?
C84 C85 C86 C94 -178.3(10) . . . . ?
C85 C86 C87 C88 -4.8(17) . . . . ?
C94 C86 C87 C88 177.2(10) . . . . ?
C86 C87 C88 C89 2.3(16) . . . . ?
C85 C84 C89 C88 -2.3(17) . . . . ?
C83 C84 C89 C88 177.2(10) . . . . ?
C85 C84 C89 C90 179.3(10) . . . . ?
C83 C84 C89 C90 -1.2(12) . . . . ?
C87 C88 C89 C84 1.2(16) . . . . ?
C87 C88 C89 C90 179.2(10) . . . . ?
C83 N14 C90 O6 -178.7(11) . . . . ?
C82 N14 C90 O6 -7.0(17) . . . . ?
C83 N14 C90 C89 3.4(12) . . . . ?
C82 N14 C90 C89 175.1(9) . . . . ?
C84 C89 C90 O6 -179.0(11) . . . . ?
C88 C89 C90 O6 2.8(18) . . . . ?
C84 C89 C90 N14 -1.2(11) . . . . ?
C88 C89 C90 N14 -179.4(10) . . . . ?
C99 N15 C91 O7 -7.2(15) . . . . ?
C98 N15 C91 O7 175.8(10) . . . . ?
C99 N15 C91 C92 173.2(9) . . . . ?
C98 N15 C91 C92 -3.9(11) . . . . ?
O7 C91 C92 C93 -0.6(19) . . . . ?
N15 C91 C92 C93 179.0(11) . . . . ?
O7 C91 C92 C97 -177.3(11) . . . . ?
N15 C91 C92 C97 2.3(12) . . . . ?
C97 C92 C93 C94 -2.9(17) . . . . ?
C91 C92 C93 C94 -179.3(11) . . . . ?
C92 C93 C94 C95 2.0(19) . . . . ?
C92 C93 C94 C86 -177.1(11) . . . . ?
C87 C86 C94 C95 137.5(13) . . . . ?
C85 C86 C94 C95 -40.6(17) . . . . ?
C87 C86 C94 C93 -43.4(16) . . . . ?
C85 C86 C94 C93 138.5(11) . . . . ?
C93 C94 C95 C96 0(2) . . . . ?
C86 C94 C95 C96 179.3(14) . . . . ?
C94 C95 C96 C97 -1(2) . . . . ?
C95 C96 C97 C92 1(2) . . . . ?
C95 C96 C97 C98 178.7(14) . . . . ?
C93 C92 C97 C96 2(2) . . . . ?
C91 C92 C97 C96 178.8(13) . . . . ?
C93 C92 C97 C98 -176.9(11) . . . . ?
C91 C92 C97 C98 0.2(14) . . . . ?
C96 C97 C98 O8 6(3) . . . . ?
C92 C97 C98 O8 -175.6(16) . . . . ?
C96 C97 C98 N15 179.1(16) . . . . ?
C92 C97 C98 N15 -2.5(14) . . . . ?
C91 N15 C98 O8 178.0(12) . . . . ?
C99 N15 C98 O8 0.9(18) . . . . ?
C91 N15 C98 C97 4.1(13) . . . . ?
C99 N15 C98 C97 -173.0(10) . . . . ?
C91 N15 C99 C102 88.3(11) . . . . ?
C98 N15 C99 C102 -95.0(11) . . . . ?
C104 N16 C100 C101 5.3(12) . . . . ?
Ir4 N16 C100 C101 -156.0(7) 3_666 . . . ?
N16 C100 C101 C102 -2.1(13) . . . . ?
C100 C101 C102 C103 -0.8(13) . . . . ?
C100 C101 C102 C99 177.0(8) . . . . ?
N15 C99 C102 C101 -23.3(13) . . . . ?
N15 C99 C102 C103 154.5(8) . . . . ?
C101 C102 C103 C104 0.5(13) . . . . ?
C99 C102 C103 C104 -177.3(8) . . . . ?
C100 N16 C104 C103 -5.5(12) . . . . ?
Ir4 N16 C104 C103 155.0(6) 3_666 . . . ?
C102 C103 C104 N16 2.7(13) . . . . ?
C119 C115 C116 C121 172.7(17) . . . . ?
C120 C115 C116 C121 -3(3) . . . . ?
Ir4 C115 C116 C121 -126.0(18) . . . . ?
C119 C115 C116 C117 -3.9(18) . . . . ?
C120 C115 C116 C117 -180.0(15) . . . . ?
Ir4 C115 C116 C117 57.4(11) . . . . ?
C119 C115 C116 Ir4 -61.4(12) . . . . ?
C120 C115 C116 Ir4 122.6(15) . . . . ?
C121 C116 C117 C122 -6(3) . . . . ?
C115 C116 C117 C122 170.3(19) . . . . ?
Ir4 C116 C117 C122 -130(2) . . . . ?
C121 C116 C117 C118 -175.7(18) . . . . ?
C115 C116 C117 C118 0.9(19) . . . . ?
Ir4 C116 C117 C118 60.8(14) . . . . ?
C121 C116 C117 Ir4 123.5(18) . . . . ?
C115 C116 C117 Ir4 -59.9(10) . . . . ?
C122 C117 C118 C119 -166(2) . . . . ?
C116 C117 C118 C119 3(2) . . . . ?
Ir4 C117 C118 C119 65.3(16) . . . . ?
C122 C117 C118 C123 6(4) . . . . ?
C116 C117 C118 C123 174(2) . . . . ?
Ir4 C117 C118 C123 -123(2) . . . . ?
C122 C117 C118 Ir4 129(2) . . . . ?
C116 C117 C118 Ir4 -62.8(12) . . . . ?
C117 C118 C119 C115 -5(3) . . . . ?
C123 C118 C119 C115 -176(2) . . . . ?
Ir4 C118 C119 C115 57.2(15) . . . . ?
C117 C118 C119 C124 -177.7(17) . . . . ?
C123 C118 C119 C124 11(4) . . . . ?
Ir4 C118 C119 C124 -115.2(17) . . . . ?
C117 C118 C119 Ir4 -62.5(15) . . . . ?
C123 C118 C119 Ir4 127(3) . . . . ?
C120 C115 C119 C118 -178.6(18) . . . . ?
C116 C115 C119 C118 6(2) . . . . ?
Ir4 C115 C119 C118 -54.7(16) . . . . ?
C120 C115 C119 C124 -6(3) . . . . ?
C116 C115 C119 C124 177.9(16) . . . . ?
Ir4 C115 C119 C124 117.4(18) . . . . ?
C120 C115 C119 Ir4 -123.9(17) . . . . ?
C116 C115 C119 Ir4 60.4(11) . . . . ?
C219 C215 C216 C217 0.0 . . . . ?
C220 C215 C216 C217 180.0 . . . . ?
Ir4 C215 C216 C217 66.0(5) . . . . ?
C219 C215 C216 C221 180.0 . . . . ?
C220 C215 C216 C221 0.0 . . . . ?
Ir4 C215 C216 C221 -114.0(5) . . . . ?
C219 C215 C216 Ir4 -66.0(5) . . . . ?
C220 C215 C216 Ir4 114.0(5) . . . . ?
C215 C216 C217 C218 0.0 . . . . ?
C221 C216 C217 C218 180.0 . . . . ?
Ir4 C216 C217 C218 61.2(5) . . . . ?
C215 C216 C217 C222 180.0 . . . . ?
C221 C216 C217 C222 0.0 . . . . ?
Ir4 C216 C217 C222 -118.8(5) . . . . ?
C215 C216 C217 Ir4 -61.2(5) . . . . ?
C221 C216 C217 Ir4 118.8(5) . . . . ?
C216 C217 C218 C219 0.0 . . . . ?
C222 C217 C218 C219 180.0 . . . . ?
Ir4 C217 C218 C219 57.8(5) . . . . ?
C216 C217 C218 C223 180.0 . . . . ?
C222 C217 C218 C223 0.0 . . . . ?
Ir4 C217 C218 C223 -122.2(5) . . . . ?
C216 C217 C218 Ir4 -57.8(5) . . . . ?
C222 C217 C218 Ir4 122.2(5) . . . . ?
C217 C218 C219 C215 0.0 . . . . ?
C223 C218 C219 C215 180.0 . . . . ?
Ir4 C218 C219 C215 60.1(5) . . . . ?
C217 C218 C219 C224 180.0 . . . . ?
C223 C218 C219 C224 0.0 . . . . ?
Ir4 C218 C219 C224 -119.9(5) . . . . ?
C217 C218 C219 Ir4 -60.1(5) . . . . ?
C223 C218 C219 Ir4 119.9(5) . . . . ?
C216 C215 C219 C218 0.0 . . . . ?
C220 C215 C219 C218 180.0 . . . . ?
Ir4 C215 C219 C218 -65.3(5) . . . . ?
C216 C215 C219 C224 180.0 . . . . ?
C220 C215 C219 C224 0.0 . . . . ?
Ir4 C215 C219 C224 114.7(5) . . . . ?
C216 C215 C219 Ir4 65.3(5) . . . . ?
C220 C215 C219 Ir4 -114.7(5) . . . . ?
O11 S1 C125 F2 -60.6(17) . . . . ?
O10 S1 C125 F2 179.9(15) . . . . ?
O9 S1 C125 F2 62.0(16) . . . . ?
O11 S1 C125 F1 178.6(17) . . . . ?
O10 S1 C125 F1 59.2(19) . . . . ?
O9 S1 C125 F1 -58.8(18) . . . . ?
O11 S1 C125 F3 59.6(14) . . . . ?
O10 S1 C125 F3 -59.9(13) . . . . ?
O9 S1 C125 F3 -177.8(12) . . . . ?
