#------------------------------------------------------------------------------
#$Date: 2020-04-22 22:54:12 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134761.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_4134761
loop_
_publ_author_name
'Cui, Peng-Fei'
'Lin, Yue-Jian'
'Li, Zhen-Hua'
'Jin, Guo-Xin'
_publ_section_title
;
 Dihydrogen Bond Interaction Induced Separation of Hexane Isomers by
 Self-Assembled Carborane Metallacycles.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03176
_journal_year                    2020
_chemical_formula_sum            'C109 H152 B20 Cl2 Ir4 N8 O5 S4'
_chemical_formula_weight         2838.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.203(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1210(12)
_cell_length_b                   20.2886(17)
_cell_length_c                   19.1144(15)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.12
_cell_measurement_theta_min      3.08
_cell_volume                     6132.7(8)
_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 0.998
_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  0.1380
_diffrn_reflns_av_unetI/netI     0.1772
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.500
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.708
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12318
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1127
_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)+(0.1808P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.3300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6720
_reflns_number_total             12318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03176_si_005.cif
_cod_data_source_block           platon_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134761
_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   0.514
_shelx_estimated_absorpt_t_max   0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.16161(3) 0.23005(3) 0.58435(4) 0.0831(3) Uani 1 1 d . . . . .
Ir2 Ir 0.57353(4) 0.32184(3) 0.84944(3) 0.0825(3) Uani 1 1 d . . . . .
S1 S 0.1131(2) 0.3123(2) 0.6517(3) 0.0999(12) Uani 1 1 d . . . . .
S2 S 0.6169(2) 0.23519(19) 0.7832(2) 0.0895(10) Uani 1 1 d . . . . .
N1 N 0.1914(8) 0.3934(8) 0.7545(10) 0.127(5) Uani 1 1 d D . . . .
N2 N 0.5360(6) 0.1671(6) 0.6673(7) 0.084(3) Uani 1 1 d . . . . .
N3 N 0.1912(7) 0.3004(6) 0.5153(7) 0.092(3) Uani 1 1 d . . . . .
N4 N 0.3956(7) 0.6100(6) 0.2216(7) 0.088(3) Uani 1 1 d . . . . .
C1 C 0.2811(8) 0.3093(7) 0.7190(9) 0.086(4) Uani 1 1 d . . . . .
B2 B 0.2753(9) 0.2477(8) 0.6522(10) 0.081(4) Uani 1 1 d . . . . .
B3 B 0.3305(9) 0.3287(7) 0.6504(9) 0.077(4) Uani 1 1 d . . . . .
H3 H 0.306857 0.364555 0.606493 0.092 Uiso 1 1 calc R U . . .
B4 B 0.3716(10) 0.3589(9) 0.7375(10) 0.087(4) Uani 1 1 d . . . . .
H4 H 0.373752 0.413000 0.749378 0.105 Uiso 1 1 calc R U . . .
B5 B 0.3454(10) 0.2987(9) 0.7992(11) 0.089(5) Uani 1 1 d . . . . .
H5 H 0.329962 0.313129 0.851839 0.107 Uiso 1 1 calc R U . . .
B6 B 0.2925(9) 0.2330(7) 0.7471(9) 0.074(4) Uani 1 1 d . . . . .
H6 H 0.243274 0.203908 0.767746 0.088 Uiso 1 1 calc R U . . .
B7 B 0.3593(8) 0.1951(9) 0.6978(10) 0.082(4) Uani 1 1 d . . . . .
H7 H 0.357747 0.140946 0.686105 0.099 Uiso 1 1 calc R U . . .
B8 B 0.3823(9) 0.2552(8) 0.6365(9) 0.075(4) Uani 1 1 d . . . . .
H8 H 0.394961 0.241082 0.582879 0.090 Uiso 1 1 calc R U . . .
B9 B 0.4397(9) 0.3204(7) 0.6878(8) 0.073(4) Uani 1 1 d . . . . .
H9 H 0.489751 0.348416 0.667209 0.088 Uiso 1 1 calc R U . . .
B10 B 0.4549(9) 0.3038(8) 0.7826(8) 0.074(4) Uani 1 1 d . . . . .
B11 B 0.4012(10) 0.2277(8) 0.7843(8) 0.080(4) Uani 1 1 d . . . . .
H11 H 0.426342 0.193529 0.829439 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4506(8) 0.2431(6) 0.7171(7) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.1963(8) 0.3432(8) 0.7144(9) 0.087(4) Uani 1 1 d . . . . .
C3 C 0.1104(12) 0.4278(11) 0.7462(15) 0.163(9) Uani 1 1 d D U . . .
C4 C 0.0980(19) 0.4878(14) 0.7136(18) 0.204(10) Uani 1 1 d D U . . .
H4A H 0.142537 0.506346 0.694020 0.245 Uiso 1 1 calc R U . . .
C5 C 0.0214(19) 0.5239(17) 0.7077(19) 0.197(11) Uani 1 1 d D U . . .
H5A H 0.011495 0.564537 0.682752 0.237 Uiso 1 1 calc R U . . .
C6 C -0.041(3) 0.4928(17) 0.743(2) 0.214(13) Uani 1 1 d D U . . .
H6A H -0.089732 0.518080 0.745591 0.257 Uiso 1 1 calc R U . . .
C7 C -0.0368(19) 0.4292(18) 0.775(2) 0.214(12) Uani 1 1 d D U . . .
H7A H -0.079261 0.410640 0.797312 0.257 Uiso 1 1 calc R U . . .
C8 C 0.0400(18) 0.3976(19) 0.7688(19) 0.200(10) Uani 1 1 d D U . . .
H8A H 0.045005 0.352180 0.780823 0.240 Uiso 1 1 calc R U . . .
C9 C 0.5330(7) 0.2077(7) 0.7162(8) 0.075(3) Uani 1 1 d . . . . .
C10 C 0.6133(8) 0.1334(8) 0.6605(8) 0.085(4) Uani 1 1 d . . . . .
C11 C 0.6271(11) 0.0695(11) 0.6731(12) 0.126(6) Uani 1 1 d . . . . .
H11A H 0.585608 0.044407 0.690522 0.151 Uiso 1 1 calc R U . . .
C13 C 0.7007(14) 0.0378(11) 0.6616(12) 0.134(7) Uani 1 1 d . . . . .
H13 H 0.709183 -0.007892 0.671307 0.161 Uiso 1 1 calc R U . . .
C14 C 0.7594(11) 0.0736(12) 0.6365(11) 0.120(6) Uani 1 1 d . . . . .
H14 H 0.809294 0.052220 0.628799 0.144 Uiso 1 1 calc R U . . .
C15 C 0.7497(11) 0.1399(14) 0.6216(10) 0.128(7) Uani 1 1 d . . . . .
H15 H 0.790413 0.164285 0.602481 0.154 Uiso 1 1 calc R U . . .
C16 C 0.6752(10) 0.1698(10) 0.6365(11) 0.119(6) Uani 1 1 d . . . . .
H16 H 0.667570 0.215960 0.629742 0.143 Uiso 1 1 calc R U . . .
C17 C 0.2558(9) 0.2913(8) 0.4822(8) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.288383 0.252247 0.492789 0.101 Uiso 1 1 calc R U . . .
C18 C 0.2791(9) 0.3354(8) 0.4325(8) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.323363 0.325462 0.407893 0.113 Uiso 1 1 calc R U . . .
C19 C 0.2337(10) 0.3952(8) 0.4211(10) 0.104(5) Uani 1 1 d . . . . .
C20 C 0.1669(11) 0.4042(9) 0.4570(12) 0.127(7) Uani 1 1 d . . . . .
H20 H 0.136767 0.444737 0.452506 0.152 Uiso 1 1 calc R U . . .
C21 C 0.1453(10) 0.3560(8) 0.4979(12) 0.113(6) Uani 1 1 d . . . . .
H21 H 0.094673 0.361101 0.515817 0.136 Uiso 1 1 calc R U . . .
C22 C 0.2522(11) 0.4483(11) 0.3734(11) 0.121(6) Uani 1 1 d D . . . .
H22 H 0.212239 0.482982 0.362421 0.145 Uiso 1 1 calc R U . . .
C23 C 0.3203(10) 0.4506(9) 0.3452(9) 0.106(5) Uani 1 1 d D . . . .
H23 H 0.357503 0.413844 0.353044 0.128 Uiso 1 1 calc R U . . .
C24 C 0.4387(9) 0.5489(9) 0.2352(9) 0.098(4) Uani 1 1 d . . . . .
H24 H 0.488823 0.543135 0.216755 0.118 Uiso 1 1 calc R U . . .
C25 C 0.4146(10) 0.4993(8) 0.2716(10) 0.099(4) Uani 1 1 d . . . . .
H25 H 0.446193 0.459477 0.276382 0.118 Uiso 1 1 calc R U . . .
C26 C 0.3430(9) 0.5044(8) 0.3032(8) 0.091(4) Uani 1 1 d . . . . .
C27 C 0.2993(10) 0.5619(10) 0.2912(12) 0.120(6) Uani 1 1 d . . . . .
H27 H 0.248854 0.567172 0.309332 0.144 Uiso 1 1 calc R U . . .
C28 C 0.3272(9) 0.6144(10) 0.2522(11) 0.114(6) Uani 1 1 d . . . . .
H28 H 0.296117 0.654406 0.247414 0.136 Uiso 1 1 calc R U . . .
C29 C 0.1668(13) 0.1356(10) 0.5362(17) 0.137(8) Uani 1 1 d D . . . .
C30 C 0.1517(9) 0.1250(9) 0.6034(13) 0.109(5) Uani 1 1 d . . . . .
C31 C 0.0773(11) 0.1529(8) 0.6099(12) 0.105(5) Uani 1 1 d . . . . .
C32 C 0.0433(13) 0.1779(10) 0.5379(15) 0.132(7) Uani 1 1 d . U . . .
C33 C 0.101(2) 0.1662(13) 0.4928(15) 0.164(9) Uani 1 1 d D U . . .
C34 C 0.232(2) 0.1139(15) 0.496(2) 0.209(13) Uani 1 1 d . U . . .
H34A H 0.243007 0.149343 0.464260 0.314 Uiso 1 1 calc R U . . .
H34B H 0.212386 0.074625 0.468084 0.314 Uiso 1 1 calc R U . . .
H34C H 0.284649 0.103514 0.529876 0.314 Uiso 1 1 calc R U . . .
C35 C 0.1999(14) 0.0815(9) 0.6607(14) 0.154(9) Uani 1 1 d . U . . .
H35A H 0.220990 0.042871 0.638801 0.231 Uiso 1 1 calc R U . . .
H35B H 0.162466 0.067175 0.692456 0.231 Uiso 1 1 calc R U . . .
H35C H 0.247673 0.106084 0.688123 0.231 Uiso 1 1 calc R U . . .
C36 C 0.0363(18) 0.1530(13) 0.6709(17) 0.181(11) Uani 1 1 d . U . . .
H36A H -0.017044 0.177394 0.659168 0.272 Uiso 1 1 calc R U . . .
H36B H 0.024804 0.107469 0.683414 0.272 Uiso 1 1 calc R U . . .
H36C H 0.073336 0.174042 0.711473 0.272 Uiso 1 1 calc R U . . .
C37 C -0.046(2) 0.2159(17) 0.535(2) 0.234(16) Uani 1 1 d . U . . .
H37A H -0.039217 0.262250 0.522439 0.351 Uiso 1 1 calc R U . . .
H37B H -0.061851 0.213220 0.581585 0.351 Uiso 1 1 calc R U . . .
H37C H -0.089344 0.195290 0.498785 0.351 Uiso 1 1 calc R U . . .
C38 C 0.084(3) 0.1903(19) 0.4157(15) 0.237(15) Uani 1 1 d D U . . .
H38A H 0.062976 0.235719 0.413742 0.355 Uiso 1 1 calc R U . . .
H38B H 0.041983 0.161888 0.386495 0.355 Uiso 1 1 calc R U . . .
H38C H 0.136884 0.188939 0.397473 0.355 Uiso 1 1 calc R U . . .
C39 C 0.6736(10) 0.3575(10) 0.9425(9) 0.100(4) Uani 1 1 d . . . . .
C40 C 0.5928(11) 0.3913(10) 0.9395(9) 0.106(5) Uani 1 1 d . . . . .
C41 C 0.5346(11) 0.3457(10) 0.9538(9) 0.107(5) Uani 1 1 d . . . . .
C42 C 0.5738(10) 0.2803(8) 0.9535(9) 0.096(4) Uani 1 1 d . . . . .
C43 C 0.6612(11) 0.2917(10) 0.9520(10) 0.108(5) Uani 1 1 d . . . . .
C44 C 0.7558(10) 0.3938(10) 0.9380(11) 0.123(6) Uani 1 1 d . . . . .
H44A H 0.777035 0.416394 0.983303 0.184 Uiso 1 1 calc R U . . .
H44B H 0.744811 0.426299 0.899357 0.184 Uiso 1 1 calc R U . . .
H44C H 0.798061 0.362067 0.928594 0.184 Uiso 1 1 calc R U . . .
C45 C 0.5836(17) 0.4618(10) 0.9415(13) 0.140(7) Uani 1 1 d . . . . .
H45A H 0.523416 0.473312 0.930425 0.211 Uiso 1 1 calc R U . . .
H45B H 0.612412 0.482051 0.906247 0.211 Uiso 1 1 calc R U . . .
H45C H 0.608689 0.478081 0.989198 0.211 Uiso 1 1 calc R U . . .
C46 C 0.4482(11) 0.3615(10) 0.9691(10) 0.117(5) Uani 1 1 d . . . . .
H46A H 0.454537 0.383624 1.015422 0.175 Uiso 1 1 calc R U . . .
H46B H 0.416129 0.320555 0.970159 0.175 Uiso 1 1 calc R U . . .
H46C H 0.417874 0.390475 0.931718 0.175 Uiso 1 1 calc R U . . .
C47 C 0.5340(15) 0.2159(11) 0.9754(11) 0.132(7) Uani 1 1 d . . . . .
H47A H 0.544413 0.179950 0.943968 0.198 Uiso 1 1 calc R U . . .
H47B H 0.472909 0.222027 0.971180 0.198 Uiso 1 1 calc R U . . .
H47C H 0.559427 0.204989 1.024844 0.198 Uiso 1 1 calc R U . . .
C48 C 0.7251(13) 0.2381(11) 0.9586(12) 0.131(7) Uani 1 1 d . . . . .
H48A H 0.767970 0.249384 0.930587 0.196 Uiso 1 1 calc R U . . .
H48B H 0.697283 0.196803 0.940791 0.196 Uiso 1 1 calc R U . . .
H48C H 0.752216 0.232808 1.008815 0.196 Uiso 1 1 calc R U . . .
C49 C 0.259(3) 0.533(3) 0.610(3) 0.22(3) Uani 0.5 1 d D U P A -1
H49A H 0.247549 0.547863 0.656125 0.326 Uiso 0.5 1 calc R U P A -1
H49B H 0.234997 0.564847 0.572970 0.326 Uiso 0.5 1 calc R U P A -1
H49C H 0.231858 0.489865 0.598315 0.326 Uiso 0.5 1 calc R U P A -1
C50 C 0.351(3) 0.527(3) 0.614(3) 0.19(2) Uiso 0.5 1 d D . P A -1
H50A H 0.376630 0.570709 0.627500 0.225 Uiso 0.5 1 calc R U P A -1
H50B H 0.373500 0.495951 0.652768 0.225 Uiso 0.5 1 calc R U P A -1
C51 C 0.457(3) 0.528(3) 0.546(2) 0.156(16) Uani 0.5 1 d D U P A -1
H51A H 0.495187 0.507243 0.586613 0.187 Uiso 0.5 1 calc R U P A -1
H51B H 0.455890 0.575789 0.558214 0.187 Uiso 0.5 1 calc R U P A -1
C52 C 0.503(4) 0.525(3) 0.486(3) 0.21(3) Uani 0.5 1 d D U P A -1
H52A H 0.558960 0.546134 0.500145 0.310 Uiso 0.5 1 calc R U P A -1
H52B H 0.510781 0.479130 0.473202 0.310 Uiso 0.5 1 calc R U P A -1
H52C H 0.470979 0.548558 0.444438 0.310 Uiso 0.5 1 calc R U P A -1
O1 O 0.377(3) 0.505(3) 0.549(3) 0.28(3) Uiso 0.5 1 d D . P A -1
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'
B B 0.0070 0.0029 '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'
S S 0.2925 0.4295 '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'
Cl Cl 0.3281 0.5435 '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
B2 Ir1 N3 89.7(5) . . ?
B2 Ir1 C29 108.8(8) . . ?
N3 Ir1 C29 108.2(9) . . ?
B2 Ir1 C30 98.6(6) . . ?
N3 Ir1 C30 145.1(8) . . ?
C29 Ir1 C30 37.1(8) . . ?
B2 Ir1 C31 119.9(7) . . ?
N3 Ir1 C31 150.3(7) . . ?
C29 Ir1 C31 62.1(8) . . ?
C30 Ir1 C31 36.2(6) . . ?
B2 Ir1 C32 158.2(7) . . ?
N3 Ir1 C32 111.3(7) . . ?
C29 Ir1 C32 60.0(8) . . ?
C30 Ir1 C32 60.8(7) . . ?
C31 Ir1 C32 39.0(8) . . ?
B2 Ir1 C33 142.4(10) . . ?
N3 Ir1 C33 91.2(8) . . ?
C29 Ir1 C33 36.3(5) . . ?
C30 Ir1 C33 62.0(8) . . ?
C31 Ir1 C33 64.2(9) . . ?
C32 Ir1 C33 36.7(10) . . ?
B2 Ir1 S1 83.2(4) . . ?
N3 Ir1 S1 90.1(4) . . ?
C29 Ir1 S1 157.7(6) . . ?
C30 Ir1 S1 124.4(7) . . ?
C31 Ir1 S1 95.7(5) . . ?
C32 Ir1 S1 102.0(7) . . ?
C33 Ir1 S1 134.4(9) . . ?
N4 Ir2 B10 91.4(5) 3_666 . ?
N4 Ir2 C42 155.4(5) 3_666 . ?
B10 Ir2 C42 109.2(6) . . ?
N4 Ir2 C40 94.1(6) 3_666 . ?
B10 Ir2 C40 123.8(6) . . ?
C42 Ir2 C40 63.5(6) . . ?
N4 Ir2 C41 125.6(6) 3_666 . ?
B10 Ir2 C41 101.3(6) . . ?
C42 Ir2 C41 38.8(7) . . ?
C40 Ir2 C41 36.1(6) . . ?
N4 Ir2 C43 124.0(6) 3_666 . ?
B10 Ir2 C43 144.5(7) . . ?
C42 Ir2 C43 37.7(6) . . ?
C40 Ir2 C43 61.7(7) . . ?
C41 Ir2 C43 61.8(6) . . ?
N4 Ir2 C39 94.4(6) 3_666 . ?
B10 Ir2 C39 161.4(6) . . ?
C42 Ir2 C39 62.0(6) . . ?
C40 Ir2 C39 38.1(6) . . ?
C41 Ir2 C39 61.2(6) . . ?
C43 Ir2 C39 35.0(7) . . ?
N4 Ir2 S2 90.6(4) 3_666 . ?
B10 Ir2 S2 82.8(4) . . ?
C42 Ir2 S2 104.9(5) . . ?
C40 Ir2 S2 152.8(5) . . ?
C41 Ir2 S2 143.0(5) . . ?
C43 Ir2 S2 93.6(5) . . ?
C39 Ir2 S2 114.8(5) . . ?
C2 S1 Ir1 110.1(5) . . ?
C9 S2 Ir2 111.2(5) . . ?
C2 N1 C3 118.0(15) . . ?
C9 N2 C10 122.4(11) . . ?
C17 N3 C21 116.1(14) . . ?
C17 N3 Ir1 120.5(10) . . ?
C21 N3 Ir1 123.4(12) . . ?
C28 N4 C24 112.9(13) . . ?
C28 N4 Ir2 124.3(11) . 3_666 ?
C24 N4 Ir2 122.2(10) . 3_666 ?
C2 C1 B6 119.3(12) . . ?
C2 C1 B5 119.8(13) . . ?
B6 C1 B5 64.7(10) . . ?
C2 C1 B3 113.7(12) . . ?
B6 C1 B3 115.5(11) . . ?
B5 C1 B3 115.5(10) . . ?
C2 C1 B4 117.2(12) . . ?
B6 C1 B4 116.2(10) . . ?
B5 C1 B4 63.2(9) . . ?
B3 C1 B4 61.8(9) . . ?
C2 C1 B2 110.9(11) . . ?
B6 C1 B2 63.7(9) . . ?
B5 C1 B2 120.0(11) . . ?
B3 C1 B2 65.1(9) . . ?
B4 C1 B2 118.4(11) . . ?
C1 B2 B6 54.4(9) . . ?
C1 B2 B7 98.0(12) . . ?
B6 B2 B7 57.6(9) . . ?
C1 B2 B8 98.1(11) . . ?
B6 B2 B8 102.4(11) . . ?
B7 B2 B8 58.8(8) . . ?
C1 B2 B3 55.7(9) . . ?
B6 B2 B3 100.5(12) . . ?
B7 B2 B3 102.3(10) . . ?
B8 B2 B3 56.8(8) . . ?
C1 B2 Ir1 119.4(8) . . ?
B6 B2 Ir1 123.2(8) . . ?
B7 B2 Ir1 133.8(11) . . ?
B8 B2 Ir1 131.9(11) . . ?
B3 B2 Ir1 120.6(9) . . ?
C1 B3 B8 103.2(10) . . ?
C1 B3 B9 104.1(10) . . ?
B8 B3 B9 61.1(9) . . ?
C1 B3 B4 60.3(9) . . ?
B8 B3 B4 109.5(11) . . ?
B9 B3 B4 59.7(9) . . ?
C1 B3 B2 59.3(9) . . ?
B8 B3 B2 59.9(7) . . ?
B9 B3 B2 110.3(10) . . ?
B4 B3 B2 112.2(11) . . ?
C1 B3 H3 125.7 . . ?
B8 B3 H3 122.7 . . ?
B9 B3 H3 122.1 . . ?
B4 B3 H3 119.3 . . ?
B2 B3 H3 119.3 . . ?
C1 B4 B9 102.6(11) . . ?
C1 B4 B3 57.9(9) . . ?
B9 B4 B3 60.1(9) . . ?
C1 B4 B5 56.8(10) . . ?
B9 B4 B5 107.5(12) . . ?
B3 B4 B5 106.7(12) . . ?
C1 B4 B10 104.5(11) . . ?
B9 B4 B10 60.5(8) . . ?
B3 B4 B10 109.7(11) . . ?
B5 B4 B10 61.4(9) . . ?
C1 B4 H4 126.6 . . ?
B9 B4 H4 123.0 . . ?
B3 B4 H4 121.3 . . ?
B5 B4 H4 122.1 . . ?
B10 B4 H4 120.8 . . ?
C1 B5 B11 101.5(13) . . ?
C1 B5 B6 56.3(10) . . ?
B11 B5 B6 59.8(10) . . ?
C1 B5 B4 60.0(9) . . ?
B11 B5 B4 104.9(11) . . ?
B6 B5 B4 106.7(13) . . ?
C1 B5 B10 105.9(12) . . ?
B11 B5 B10 58.8(9) . . ?
B6 B5 B10 108.3(12) . . ?
B4 B5 B10 59.9(9) . . ?
C1 B5 H5 125.3 . . ?
B11 B5 H5 124.8 . . ?
B6 B5 H5 122.2 . . ?
B4 B5 H5 122.1 . . ?
B10 B5 H5 121.5 . . ?
C1 B6 B7 106.4(10) . . ?
C1 B6 B11 103.2(10) . . ?
B7 B6 B11 61.3(9) . . ?
C1 B6 B5 59.1(9) . . ?
B7 B6 B5 110.7(10) . . ?
B11 B6 B5 59.3(9) . . ?
C1 B6 B2 61.9(9) . . ?
B7 B6 B2 61.3(8) . . ?
B11 B6 B2 111.2(10) . . ?
B5 B6 B2 113.7(11) . . ?
C1 B6 H6 124.9 . . ?
B7 B6 H6 120.9 . . ?
B11 B6 H6 122.9 . . ?
B5 B6 H6 119.5 . . ?
B2 B6 H6 117.4 . . ?
B6 B7 C12 103.0(11) . . ?
B6 B7 B8 106.5(11) . . ?
C12 B7 B8 58.8(8) . . ?
B6 B7 B11 59.9(9) . . ?
C12 B7 B11 56.3(8) . . ?
B8 B7 B11 105.4(12) . . ?
B6 B7 B2 61.1(9) . . ?
C12 B7 B2 107.2(11) . . ?
B8 B7 B2 60.7(8) . . ?
B11 B7 B2 109.8(13) . . ?
B6 B7 H7 123.2 . . ?
C12 B7 H7 125.1 . . ?
B8 B7 H7 122.7 . . ?
B11 B7 H7 122.5 . . ?
B2 B7 H7 119.7 . . ?
C12 B8 B3 103.0(11) . . ?
C12 B8 B7 59.5(8) . . ?
B3 B8 B7 108.5(11) . . ?
C12 B8 B9 56.3(8) . . ?
B3 B8 B9 60.0(9) . . ?
B7 B8 B9 107.2(11) . . ?
C12 B8 B2 107.6(10) . . ?
B3 B8 B2 63.3(8) . . ?
B7 B8 B2 60.5(8) . . ?
B9 B8 B2 112.2(12) . . ?
C12 B8 H8 125.5 . . ?
B3 B8 H8 122.2 . . ?
B7 B8 H8 121.7 . . ?
B9 B8 H8 121.5 . . ?
B2 B8 H8 118.6 . . ?
C12 B9 B4 105.9(10) . . ?
C12 B9 B3 104.9(10) . . ?
B4 B9 B3 60.2(9) . . ?
C12 B9 B8 59.9(8) . . ?
B4 B9 B8 108.2(10) . . ?
B3 B9 B8 58.9(8) . . ?
C12 B9 B10 60.3(8) . . ?
B4 B9 B10 61.5(9) . . ?
B3 B9 B10 110.6(10) . . ?
B8 B9 B10 111.5(10) . . ?
C12 B9 H9 124.1 . . ?
B4 B9 H9 122.0 . . ?
B3 B9 H9 122.4 . . ?
B8 B9 H9 120.8 . . ?
B10 B9 H9 118.7 . . ?
C12 B10 B11 56.5(8) . . ?
C12 B10 B9 55.7(8) . . ?
B11 B10 B9 102.0(10) . . ?
C12 B10 B4 99.8(10) . . ?
B11 B10 B4 103.0(10) . . ?
B9 B10 B4 58.0(9) . . ?
C12 B10 B5 100.2(11) . . ?
B11 B10 B5 57.6(9) . . ?
B9 B10 B5 103.5(10) . . ?
B4 B10 B5 58.6(9) . . ?
C12 B10 Ir2 117.3(8) . . ?
B11 B10 Ir2 121.8(10) . . ?
B9 B10 Ir2 120.2(9) . . ?
B4 B10 Ir2 132.4(10) . . ?
B5 B10 Ir2 133.2(10) . . ?
C12 B11 B5 108.0(12) . . ?
C12 B11 B6 105.4(10) . . ?
B5 B11 B6 60.9(9) . . ?
C12 B11 B10 61.0(9) . . ?
B5 B11 B10 63.5(9) . . ?
B6 B11 B10 113.0(11) . . ?
C12 B11 B7 60.5(8) . . ?
B5 B11 B7 110.0(12) . . ?
B6 B11 B7 58.8(9) . . ?
B10 B11 B7 113.8(11) . . ?
C12 B11 H11 123.6 . . ?
B5 B11 H11 120.3 . . ?
B6 B11 H11 122.1 . . ?
B10 B11 H11 116.6 . . ?
B7 B11 H11 119.9 . . ?
C9 C12 B9 118.7(10) . . ?
C9 C12 B11 118.2(11) . . ?
B9 C12 B11 113.6(11) . . ?
C9 C12 B8 117.8(10) . . ?
B9 C12 B8 63.8(9) . . ?
B11 C12 B8 113.3(10) . . ?
C9 C12 B7 116.1(11) . . ?
B9 C12 B7 115.2(10) . . ?
B11 C12 B7 63.2(9) . . ?
B8 C12 B7 61.7(9) . . ?
C9 C12 B10 115.5(10) . . ?
B9 C12 B10 64.1(9) . . ?
B11 C12 B10 62.5(9) . . ?
B8 C12 B10 117.8(10) . . ?
B7 C12 B10 117.3(10) . . ?
N1 C2 C1 118.9(13) . . ?
N1 C2 S1 124.8(10) . . ?
C1 C2 S1 116.3(11) . . ?
C4 C3 C8 118(2) . . ?
C4 C3 N1 122(2) . . ?
C8 C3 N1 121(2) . . ?
C3 C4 C5 123(3) . . ?
C3 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C4 C5 C6 114(3) . . ?
C4 C5 H5A 123.1 . . ?
C6 C5 H5A 123.1 . . ?
C7 C6 C5 128(3) . . ?
C7 C6 H6A 116.0 . . ?
C5 C6 H6A 116.0 . . ?
C8 C7 C6 110(3) . . ?
C8 C7 H7A 125.1 . . ?
C6 C7 H7A 125.1 . . ?
C7 C8 C3 126(3) . . ?
C7 C8 H8A 116.9 . . ?
C3 C8 H8A 116.9 . . ?
N2 C9 C12 118.8(11) . . ?
N2 C9 S2 127.9(10) . . ?
C12 C9 S2 113.1(10) . . ?
C11 C10 C16 118.3(15) . . ?
C11 C10 N2 123.9(14) . . ?
C16 C10 N2 117.7(14) . . ?
C10 C11 C13 122.3(19) . . ?
C10 C11 H11A 118.9 . . ?
C13 C11 H11A 118.9 . . ?
C14 C13 C11 119(2) . . ?
C14 C13 H13 120.6 . . ?
C11 C13 H13 120.6 . . ?
C13 C14 C15 122.6(17) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.2(19) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 H15 121.9 . . ?
C10 C16 C15 121.9(19) . . ?
C10 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N3 C17 C18 124.5(14) . . ?
N3 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 117.0(14) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C20 C19 C18 117.5(15) . . ?
C20 C19 C22 118.4(14) . . ?
C18 C19 C22 124.1(15) . . ?
C21 C20 C19 120.2(15) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 N3 124.0(16) . . ?
C20 C21 H21 118.0 . . ?
N3 C21 H21 118.0 . . ?
C23 C22 C19 124.3(18) . . ?
C23 C22 H22 117.9 . . ?
C19 C22 H22 117.9 . . ?
C22 C23 C26 125.3(17) . . ?
C22 C23 H23 117.4 . . ?
C26 C23 H23 117.4 . . ?
C25 C24 N4 125.2(13) . . ?
C25 C24 H24 117.4 . . ?
N4 C24 H24 117.4 . . ?
C24 C25 C26 121.3(15) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 115.6(15) . . ?
C27 C26 C23 124.3(14) . . ?
C25 C26 C23 120.1(14) . . ?
C26 C27 C28 121.6(14) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
N4 C28 C27 123.2(16) . . ?
N4 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C33 C29 C30 112(2) . . ?
C33 C29 C34 112(3) . . ?
C30 C29 C34 135(3) . . ?
C33 C29 Ir1 76.3(15) . . ?
C30 C29 Ir1 73.0(13) . . ?
C34 C29 Ir1 125.3(15) . . ?
C31 C30 C29 110.0(18) . . ?
C31 C30 C35 121(2) . . ?
C29 C30 C35 128(2) . . ?
C31 C30 Ir1 72.5(10) . . ?
C29 C30 Ir1 69.9(12) . . ?
C35 C30 Ir1 130.9(12) . . ?
C30 C31 C36 129(2) . . ?
C30 C31 C32 103.5(19) . . ?
C36 C31 C32 128(2) . . ?
C30 C31 Ir1 71.3(10) . . ?
C36 C31 Ir1 125.5(14) . . ?
C32 C31 Ir1 71.3(10) . . ?
C33 C32 C31 110.4(19) . . ?
C33 C32 C37 138(3) . . ?
C31 C32 C37 111(2) . . ?
C33 C32 Ir1 73.0(14) . . ?
C31 C32 Ir1 69.7(9) . . ?
C37 C32 Ir1 118.3(18) . . ?
C29 C33 C32 103(2) . . ?
C29 C33 C38 135(4) . . ?
C32 C33 C38 122(3) . . ?
C29 C33 Ir1 67.5(14) . . ?
C32 C33 Ir1 70.4(14) . . ?
C38 C33 Ir1 122(2) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C39 C40 108.1(14) . . ?
C43 C39 C44 128.8(17) . . ?
C40 C39 C44 123.0(17) . . ?
C43 C39 Ir2 72.2(10) . . ?
C40 C39 Ir2 68.2(9) . . ?
C44 C39 Ir2 126.8(12) . . ?
C41 C40 C45 125.7(18) . . ?
C41 C40 C39 108.2(17) . . ?
C45 C40 C39 124.0(17) . . ?
C41 C40 Ir2 74.2(11) . . ?
C45 C40 Ir2 131.1(15) . . ?
C39 C40 Ir2 73.7(10) . . ?
C40 C41 C42 107.1(16) . . ?
C40 C41 C46 125.6(18) . . ?
C42 C41 C46 127.2(16) . . ?
C40 C41 Ir2 69.7(10) . . ?
C42 C41 Ir2 67.0(10) . . ?
C46 C41 Ir2 129.9(11) . . ?
C43 C42 C41 106.2(14) . . ?
C43 C42 C47 127.0(17) . . ?
C41 C42 C47 124.0(16) . . ?
C43 C42 Ir2 75.2(11) . . ?
C41 C42 Ir2 74.2(10) . . ?
C47 C42 Ir2 130.6(12) . . ?
C39 C43 C42 109.3(16) . . ?
C39 C43 C48 127.5(17) . . ?
C42 C43 C48 123.2(18) . . ?
C39 C43 Ir2 72.8(11) . . ?
C42 C43 Ir2 67.1(10) . . ?
C48 C43 Ir2 125.2(14) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C49 116(3) . . ?
O1 C50 H50A 108.3 . . ?
C49 C50 H50A 108.3 . . ?
O1 C50 H50B 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
O1 C51 C52 129(4) . . ?
O1 C51 H51A 105.1 . . ?
C52 C51 H51A 105.1 . . ?
O1 C51 H51B 105.1 . . ?
C52 C51 H51B 105.1 . . ?
H51A C51 H51B 105.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 O1 C50 111(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B2 2.060(18) . ?
Ir1 N3 2.062(12) . ?
Ir1 C29 2.13(2) . ?
Ir1 C30 2.173(18) . ?
Ir1 C31 2.189(15) . ?
Ir1 C32 2.211(18) . ?
Ir1 C33 2.24(3) . ?
Ir1 S1 2.332(4) . ?
Ir2 N4 2.065(12) 3_666 ?
Ir2 B10 2.115(15) . ?
Ir2 C42 2.160(17) . ?
Ir2 C40 2.200(18) . ?
Ir2 C41 2.257(19) . ?
Ir2 C43 2.27(2) . ?
Ir2 C39 2.274(16) . ?
Ir2 S2 2.350(4) . ?
S1 C2 1.733(16) . ?
S2 C9 1.763(14) . ?
N1 C2 1.29(2) . ?
N1 C3 1.461(16) . ?
N2 C9 1.254(17) . ?
N2 C10 1.449(17) . ?
N3 C17 1.333(18) . ?
N3 C21 1.354(19) . ?
N4 C28 1.346(19) . ?
N4 C24 1.42(2) . ?
C1 C2 1.517(17) . ?
C1 B6 1.64(2) . ?
C1 B5 1.69(2) . ?
C1 B3 1.71(2) . ?
C1 B4 1.75(2) . ?
C1 B2 1.78(2) . ?
B2 B6 1.81(2) . ?
B2 B7 1.81(2) . ?
B2 B8 1.814(19) . ?
B2 B3 1.87(2) . ?
B3 B8 1.75(2) . ?
B3 B9 1.77(2) . ?
B3 B4 1.78(2) . ?
B3 H3 1.1200 . ?
B4 B9 1.77(2) . ?
B4 B5 1.80(2) . ?
B4 B10 1.83(2) . ?
B4 H4 1.1200 . ?
B5 B11 1.75(2) . ?
B5 B6 1.78(2) . ?
B5 B10 1.86(2) . ?
B5 H5 1.1200 . ?
B6 B7 1.74(2) . ?
B6 B11 1.76(2) . ?
B6 H6 1.1200 . ?
B7 C12 1.743(18) . ?
B7 B8 1.78(2) . ?
B7 B11 1.79(2) . ?
B7 H7 1.1200 . ?
B8 C12 1.73(2) . ?
B8 B9 1.79(2) . ?
B8 H8 1.1200 . ?
B9 C12 1.664(19) . ?
B9 B10 1.81(2) . ?
B9 H9 1.1200 . ?
B10 C12 1.75(2) . ?
B10 B11 1.77(2) . ?
B11 C12 1.667(19) . ?
B11 H11 1.1200 . ?
C12 C9 1.513(18) . ?
C3 C4 1.365(19) . ?
C3 C8 1.43(4) . ?
C4 C5 1.420(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.46(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.422(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.419(18) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C10 C11 1.33(2) . ?
C10 C16 1.39(2) . ?
C11 C13 1.41(3) . ?
C11 H11A 0.9500 . ?
C13 C14 1.35(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.42(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(2) . ?
C19 C22 1.48(2) . ?
C20 C21 1.34(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.315(16) . ?
C22 H22 0.9500 . ?
C23 C26 1.44(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.32(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.36(2) . ?
C27 C28 1.42(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C33 1.367(18) . ?
C29 C30 1.37(3) . ?
C29 C34 1.49(3) . ?
C30 C31 1.35(2) . ?
C30 C35 1.50(3) . ?
C31 C36 1.45(3) . ?
C31 C32 1.47(3) . ?
C32 C33 1.40(4) . ?
C32 C37 1.62(4) . ?
C33 C38 1.525(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C43 1.37(3) . ?
C39 C40 1.46(2) . ?
C39 C44 1.53(2) . ?
C40 C41 1.38(2) . ?
C40 C45 1.44(3) . ?
C41 C42 1.47(3) . ?
C41 C46 1.51(2) . ?
C42 C43 1.43(2) . ?
C42 C47 1.55(2) . ?
C43 C48 1.49(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.48(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O1 1.46(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O1 1.38(3) . ?
C51 C52 1.49(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C2 C1 B2 B6 -113.3(13) . . . . ?
B5 C1 B2 B6 33.2(11) . . . . ?
B3 C1 B2 B6 139.5(10) . . . . ?
B4 C1 B2 B6 107.0(12) . . . . ?
C2 C1 B2 B7 -153.4(12) . . . . ?
B6 C1 B2 B7 -40.1(9) . . . . ?
B5 C1 B2 B7 -6.9(14) . . . . ?
B3 C1 B2 B7 99.4(10) . . . . ?
B4 C1 B2 B7 66.9(14) . . . . ?
C2 C1 B2 B8 147.2(12) . . . . ?
B6 C1 B2 B8 -99.5(10) . . . . ?
B5 C1 B2 B8 -66.3(14) . . . . ?
B3 C1 B2 B8 39.9(9) . . . . ?
B4 C1 B2 B8 7.4(14) . . . . ?
C2 C1 B2 B3 107.2(13) . . . . ?
B6 C1 B2 B3 -139.5(10) . . . . ?
B5 C1 B2 B3 -106.3(13) . . . . ?
B4 C1 B2 B3 -32.5(11) . . . . ?
C2 C1 B2 Ir1 -1.6(16) . . . . ?
B6 C1 B2 Ir1 111.7(11) . . . . ?
B5 C1 B2 Ir1 144.9(10) . . . . ?
B3 C1 B2 Ir1 -108.8(11) . . . . ?
B4 C1 B2 Ir1 -141.3(10) . . . . ?
C2 C1 B3 B8 -145.5(12) . . . . ?
B6 C1 B3 B8 -2.2(15) . . . . ?
B5 C1 B3 B8 70.5(14) . . . . ?
B4 C1 B3 B8 105.2(11) . . . . ?
B2 C1 B3 B8 -42.4(9) . . . . ?
C2 C1 B3 B9 151.5(12) . . . . ?
B6 C1 B3 B9 -65.3(14) . . . . ?
B5 C1 B3 B9 7.4(15) . . . . ?
B4 C1 B3 B9 42.1(10) . . . . ?
B2 C1 B3 B9 -105.5(10) . . . . ?
C2 C1 B3 B4 109.4(14) . . . . ?
B6 C1 B3 B4 -107.4(12) . . . . ?
B5 C1 B3 B4 -34.7(12) . . . . ?
B2 C1 B3 B4 -147.6(10) . . . . ?
C2 C1 B3 B2 -103.0(13) . . . . ?
B6 C1 B3 B2 40.2(11) . . . . ?
B5 C1 B3 B2 112.9(13) . . . . ?
B4 C1 B3 B2 147.6(10) . . . . ?
B6 B2 B3 C1 -32.5(9) . . . . ?
B7 B2 B3 C1 -91.4(12) . . . . ?
B8 B2 B3 C1 -130.6(11) . . . . ?
Ir1 B2 B3 C1 106.6(10) . . . . ?
C1 B2 B3 B8 130.6(11) . . . . ?
B6 B2 B3 B8 98.1(10) . . . . ?
B7 B2 B3 B8 39.2(11) . . . . ?
Ir1 B2 B3 B8 -122.8(13) . . . . ?
C1 B2 B3 B9 94.7(12) . . . . ?
B6 B2 B3 B9 62.2(12) . . . . ?
B7 B2 B3 B9 3.3(15) . . . . ?
B8 B2 B3 B9 -35.9(11) . . . . ?
Ir1 B2 B3 B9 -158.7(9) . . . . ?
C1 B2 B3 B4 30.2(10) . . . . ?
B6 B2 B3 B4 -2.3(12) . . . . ?
B7 B2 B3 B4 -61.2(13) . . . . ?
B8 B2 B3 B4 -100.4(12) . . . . ?
Ir1 B2 B3 B4 136.8(10) . . . . ?
C2 C1 B4 B9 -145.7(13) . . . . ?
B6 C1 B4 B9 64.3(15) . . . . ?
B5 C1 B4 B9 102.9(12) . . . . ?
B3 C1 B4 B9 -42.0(10) . . . . ?
B2 C1 B4 B9 -8.5(15) . . . . ?
C2 C1 B4 B3 -103.7(14) . . . . ?
B6 C1 B4 B3 106.3(13) . . . . ?
B5 C1 B4 B3 144.9(12) . . . . ?
B2 C1 B4 B3 33.5(11) . . . . ?
C2 C1 B4 B5 111.5(15) . . . . ?
B6 C1 B4 B5 -38.6(12) . . . . ?
B3 C1 B4 B5 -144.9(12) . . . . ?
B2 C1 B4 B5 -111.3(13) . . . . ?
C2 C1 B4 B10 151.9(13) . . . . ?
B6 C1 B4 B10 1.9(16) . . . . ?
B5 C1 B4 B10 40.5(11) . . . . ?
B3 C1 B4 B10 -104.4(12) . . . . ?
B2 C1 B4 B10 -70.9(15) . . . . ?
B8 B3 B4 C1 -94.4(11) . . . . ?
B9 B3 B4 C1 -131.1(11) . . . . ?
B2 B3 B4 C1 -29.9(9) . . . . ?
C1 B3 B4 B9 131.1(11) . . . . ?
B8 B3 B4 B9 36.8(10) . . . . ?
B2 B3 B4 B9 101.3(11) . . . . ?
C1 B3 B4 B5 30.2(10) . . . . ?
B8 B3 B4 B5 -64.2(13) . . . . ?
B9 B3 B4 B5 -100.9(11) . . . . ?
B2 B3 B4 B5 0.3(14) . . . . ?
C1 B3 B4 B10 95.2(12) . . . . ?
B8 B3 B4 B10 0.8(15) . . . . ?
B9 B3 B4 B10 -36.0(10) . . . . ?
B2 B3 B4 B10 65.3(13) . . . . ?
C2 C1 B5 B11 151.8(13) . . . . ?
B6 C1 B5 B11 41.1(10) . . . . ?
B3 C1 B5 B11 -66.5(14) . . . . ?
B4 C1 B5 B11 -100.6(11) . . . . ?
B2 C1 B5 B11 8.2(15) . . . . ?
C2 C1 B5 B6 110.7(14) . . . . ?
B3 C1 B5 B6 -107.6(12) . . . . ?
B4 C1 B5 B6 -141.7(11) . . . . ?
B2 C1 B5 B6 -32.9(11) . . . . ?
C2 C1 B5 B4 -107.6(14) . . . . ?
B6 C1 B5 B4 141.7(11) . . . . ?
B3 C1 B5 B4 34.2(12) . . . . ?
B2 C1 B5 B4 108.9(13) . . . . ?
C2 C1 B5 B10 -147.6(13) . . . . ?
B6 C1 B5 B10 101.7(12) . . . . ?
B3 C1 B5 B10 -5.9(16) . . . . ?
B4 C1 B5 B10 -40.1(10) . . . . ?
B2 C1 B5 B10 68.8(15) . . . . ?
B9 B4 B5 C1 -93.8(12) . . . . ?
B3 B4 B5 C1 -30.6(10) . . . . ?
B10 B4 B5 C1 -134.3(12) . . . . ?
C1 B4 B5 B11 94.9(13) . . . . ?
B9 B4 B5 B11 1.1(15) . . . . ?
B3 B4 B5 B11 64.3(14) . . . . ?
B10 B4 B5 B11 -39.4(11) . . . . ?
C1 B4 B5 B6 32.5(10) . . . . ?
B9 B4 B5 B6 -61.3(14) . . . . ?
B3 B4 B5 B6 1.9(14) . . . . ?
B10 B4 B5 B6 -101.8(12) . . . . ?
C1 B4 B5 B10 134.3(12) . . . . ?
B9 B4 B5 B10 40.5(10) . . . . ?
B3 B4 B5 B10 103.7(12) . . . . ?
C2 C1 B6 B7 143.9(13) . . . . ?
B5 C1 B6 B7 -104.7(12) . . . . ?
B3 C1 B6 B7 2.8(15) . . . . ?
B4 C1 B6 B7 -66.7(15) . . . . ?
B2 C1 B6 B7 43.6(10) . . . . ?
C2 C1 B6 B11 -152.5(13) . . . . ?
B5 C1 B6 B11 -41.1(10) . . . . ?
B3 C1 B6 B11 66.4(14) . . . . ?
B4 C1 B6 B11 -3.1(15) . . . . ?
B2 C1 B6 B11 107.2(10) . . . . ?
C2 C1 B6 B5 -111.4(15) . . . . ?
B3 C1 B6 B5 107.6(12) . . . . ?
B4 C1 B6 B5 38.0(12) . . . . ?
B2 C1 B6 B5 148.4(10) . . . . ?
C2 C1 B6 B2 100.3(14) . . . . ?
B5 C1 B6 B2 -148.4(10) . . . . ?
B3 C1 B6 B2 -40.8(11) . . . . ?
B4 C1 B6 B2 -110.3(13) . . . . ?
B11 B5 B6 C1 -131.8(11) . . . . ?
B4 B5 B6 C1 -34.1(10) . . . . ?
B10 B5 B6 C1 -97.2(12) . . . . ?
C1 B5 B6 B7 97.1(12) . . . . ?
B11 B5 B6 B7 -34.7(11) . . . . ?
B4 B5 B6 B7 63.1(14) . . . . ?
B10 B5 B6 B7 -0.1(16) . . . . ?
C1 B5 B6 B11 131.8(11) . . . . ?
B4 B5 B6 B11 97.8(11) . . . . ?
B10 B5 B6 B11 34.6(10) . . . . ?
C1 B5 B6 B2 30.4(10) . . . . ?
B11 B5 B6 B2 -101.5(12) . . . . ?
B4 B5 B6 B2 -3.7(14) . . . . ?
B10 B5 B6 B2 -66.8(14) . . . . ?
B7 B2 B6 C1 131.0(10) . . . . ?
B8 B2 B6 C1 91.1(11) . . . . ?
B3 B2 B6 C1 33.1(8) . . . . ?
Ir1 B2 B6 C1 -104.6(11) . . . . ?
C1 B2 B6 B7 -131.0(10) . . . . ?
B8 B2 B6 B7 -39.9(10) . . . . ?
B3 B2 B6 B7 -97.9(10) . . . . ?
Ir1 B2 B6 B7 124.4(13) . . . . ?
C1 B2 B6 B11 -94.1(11) . . . . ?
B7 B2 B6 B11 36.9(11) . . . . ?
B8 B2 B6 B11 -2.9(14) . . . . ?
B3 B2 B6 B11 -61.0(12) . . . . ?
Ir1 B2 B6 B11 161.3(10) . . . . ?
C1 B2 B6 B5 -29.4(10) . . . . ?
B7 B2 B6 B5 101.6(12) . . . . ?
B8 B2 B6 B5 61.7(14) . . . . ?
B3 B2 B6 B5 3.6(13) . . . . ?
Ir1 B2 B6 B5 -134.1(11) . . . . ?
C1 B6 B7 C12 58.7(13) . . . . ?
B11 B6 B7 C12 -37.7(10) . . . . ?
B5 B6 B7 C12 -3.8(14) . . . . ?
B2 B6 B7 C12 102.6(11) . . . . ?
C1 B6 B7 B8 -2.2(14) . . . . ?
B11 B6 B7 B8 -98.6(12) . . . . ?
B5 B6 B7 B8 -64.7(14) . . . . ?
B2 B6 B7 B8 41.7(11) . . . . ?
C1 B6 B7 B11 96.4(11) . . . . ?
B5 B6 B7 B11 33.9(12) . . . . ?
B2 B6 B7 B11 140.3(12) . . . . ?
C1 B6 B7 B2 -43.9(11) . . . . ?
B11 B6 B7 B2 -140.3(12) . . . . ?
B5 B6 B7 B2 -106.4(12) . . . . ?
C1 B2 B7 B6 38.3(9) . . . . ?
B8 B2 B7 B6 133.0(12) . . . . ?
B3 B2 B7 B6 94.8(12) . . . . ?
Ir1 B2 B7 B6 -106.9(14) . . . . ?
C1 B2 B7 C12 -57.3(12) . . . . ?
B6 B2 B7 C12 -95.6(12) . . . . ?
B8 B2 B7 C12 37.3(11) . . . . ?
B3 B2 B7 C12 -0.8(14) . . . . ?
Ir1 B2 B7 C12 157.5(11) . . . . ?
C1 B2 B7 B8 -94.6(11) . . . . ?
B6 B2 B7 B8 -133.0(12) . . . . ?
B3 B2 B7 B8 -38.2(11) . . . . ?
Ir1 B2 B7 B8 120.1(15) . . . . ?
C1 B2 B7 B11 2.4(13) . . . . ?
B6 B2 B7 B11 -36.0(10) . . . . ?
B8 B2 B7 B11 97.0(12) . . . . ?
B3 B2 B7 B11 58.8(13) . . . . ?
Ir1 B2 B7 B11 -142.9(12) . . . . ?
C1 B3 B8 C12 -61.2(11) . . . . ?
B9 B3 B8 C12 37.8(9) . . . . ?
B4 B3 B8 C12 1.6(13) . . . . ?
B2 B3 B8 C12 -103.3(11) . . . . ?
C1 B3 B8 B7 0.6(14) . . . . ?
B9 B3 B8 B7 99.6(12) . . . . ?
B4 B3 B8 B7 63.5(13) . . . . ?
B2 B3 B8 B7 -41.4(11) . . . . ?
C1 B3 B8 B9 -99.0(11) . . . . ?
B4 B3 B8 B9 -36.2(10) . . . . ?
B2 B3 B8 B9 -141.1(11) . . . . ?
C1 B3 B8 B2 42.1(10) . . . . ?
B9 B3 B8 B2 141.1(11) . . . . ?
B4 B3 B8 B2 104.9(12) . . . . ?
B6 B7 B8 C12 95.4(12) . . . . ?
B11 B7 B8 C12 32.9(9) . . . . ?
B2 B7 B8 C12 137.3(12) . . . . ?
B6 B7 B8 B3 0.9(14) . . . . ?
C12 B7 B8 B3 -94.5(12) . . . . ?
B11 B7 B8 B3 -61.6(13) . . . . ?
B2 B7 B8 B3 42.8(11) . . . . ?
B6 B7 B8 B9 64.2(12) . . . . ?
C12 B7 B8 B9 -31.2(9) . . . . ?
B11 B7 B8 B9 1.7(13) . . . . ?
B2 B7 B8 B9 106.1(12) . . . . ?
B6 B7 B8 B2 -41.9(11) . . . . ?
C12 B7 B8 B2 -137.3(12) . . . . ?
B11 B7 B8 B2 -104.4(13) . . . . ?
C1 B2 B8 C12 56.7(12) . . . . ?
B6 B2 B8 C12 1.5(14) . . . . ?
B7 B2 B8 C12 -37.8(11) . . . . ?
B3 B2 B8 C12 96.0(12) . . . . ?
Ir1 B2 B8 C12 -160.7(10) . . . . ?
C1 B2 B8 B3 -39.3(10) . . . . ?
B6 B2 B8 B3 -94.5(12) . . . . ?
B7 B2 B8 B3 -133.8(13) . . . . ?
Ir1 B2 B8 B3 103.2(14) . . . . ?
C1 B2 B8 B7 94.5(12) . . . . ?
B6 B2 B8 B7 39.3(10) . . . . ?
B3 B2 B8 B7 133.8(13) . . . . ?
Ir1 B2 B8 B7 -122.9(15) . . . . ?
C1 B2 B8 B9 -3.3(13) . . . . ?
B6 B2 B8 B9 -58.6(13) . . . . ?
B7 B2 B8 B9 -97.9(13) . . . . ?
B3 B2 B8 B9 36.0(10) . . . . ?
Ir1 B2 B8 B9 139.2(12) . . . . ?
C1 B4 B9 C12 -57.6(13) . . . . ?
B3 B4 B9 C12 -98.4(11) . . . . ?
B5 B4 B9 C12 1.2(14) . . . . ?
B10 B4 B9 C12 42.2(10) . . . . ?
C1 B4 B9 B3 40.8(10) . . . . ?
B5 B4 B9 B3 99.6(12) . . . . ?
B10 B4 B9 B3 140.6(11) . . . . ?
C1 B4 B9 B8 5.3(14) . . . . ?
B3 B4 B9 B8 -35.5(10) . . . . ?
B5 B4 B9 B8 64.1(14) . . . . ?
B10 B4 B9 B8 105.1(11) . . . . ?
C1 B4 B9 B10 -99.7(12) . . . . ?
B3 B4 B9 B10 -140.6(11) . . . . ?
B5 B4 B9 B10 -41.0(11) . . . . ?
C1 B3 B9 C12 57.5(13) . . . . ?
B8 B3 B9 C12 -39.9(10) . . . . ?
B4 B3 B9 C12 100.0(11) . . . . ?
B2 B3 B9 C12 -4.5(14) . . . . ?
C1 B3 B9 B4 -42.4(10) . . . . ?
B8 B3 B9 B4 -139.9(11) . . . . ?
B2 B3 B9 B4 -104.5(13) . . . . ?
C1 B3 B9 B8 97.4(11) . . . . ?
B4 B3 B9 B8 139.9(11) . . . . ?
B2 B3 B9 B8 35.4(10) . . . . ?
C1 B3 B9 B10 -5.8(14) . . . . ?
B8 B3 B9 B10 -103.3(12) . . . . ?
B4 B3 B9 B10 36.6(11) . . . . ?
B2 B3 B9 B10 -67.9(14) . . . . ?
B3 B8 B9 C12 134.2(10) . . . . ?
B7 B8 B9 C12 32.4(9) . . . . ?
B2 B8 B9 C12 96.9(11) . . . . ?
C12 B8 B9 B4 -98.2(11) . . . . ?
B3 B8 B9 B4 36.1(11) . . . . ?
B7 B8 B9 B4 -65.7(13) . . . . ?
B2 B8 B9 B4 -1.3(15) . . . . ?
C12 B8 B9 B3 -134.2(10) . . . . ?
B7 B8 B9 B3 -101.8(11) . . . . ?
B2 B8 B9 B3 -37.3(10) . . . . ?
C12 B8 B9 B10 -32.4(9) . . . . ?
B3 B8 B9 B10 101.8(11) . . . . ?
B7 B8 B9 B10 0.0(13) . . . . ?
B2 B8 B9 B10 64.5(13) . . . . ?
B4 B9 B10 C12 131.9(11) . . . . ?
B3 B9 B10 C12 95.9(11) . . . . ?
B8 B9 B10 C12 32.3(9) . . . . ?
C12 B9 B10 B11 -34.0(9) . . . . ?
B4 B9 B10 B11 97.9(11) . . . . ?
B3 B9 B10 B11 61.8(12) . . . . ?
B8 B9 B10 B11 -1.8(12) . . . . ?
C12 B9 B10 B4 -131.9(11) . . . . ?
B3 B9 B10 B4 -36.1(10) . . . . ?
B8 B9 B10 B4 -99.7(11) . . . . ?
C12 B9 B10 B5 -93.3(11) . . . . ?
B4 B9 B10 B5 38.7(11) . . . . ?
B3 B9 B10 B5 2.6(14) . . . . ?
B8 B9 B10 B5 -61.0(13) . . . . ?
C12 B9 B10 Ir2 104.2(10) . . . . ?
B4 B9 B10 Ir2 -123.8(12) . . . . ?
B3 B9 B10 Ir2 -159.9(9) . . . . ?
B8 B9 B10 Ir2 136.5(9) . . . . ?
C1 B4 B10 C12 57.9(12) . . . . ?
B9 B4 B10 C12 -38.6(9) . . . . ?
B3 B4 B10 C12 -2.8(13) . . . . ?
B5 B4 B10 C12 96.0(11) . . . . ?
C1 B4 B10 B11 0.2(14) . . . . ?
B9 B4 B10 B11 -96.2(11) . . . . ?
B3 B4 B10 B11 -60.4(13) . . . . ?
B5 B4 B10 B11 38.4(11) . . . . ?
C1 B4 B10 B9 96.4(12) . . . . ?
B3 B4 B10 B9 35.8(10) . . . . ?
B5 B4 B10 B9 134.6(12) . . . . ?
C1 B4 B10 B5 -38.2(11) . . . . ?
B9 B4 B10 B5 -134.6(12) . . . . ?
B3 B4 B10 B5 -98.8(13) . . . . ?
C1 B4 B10 Ir2 -160.1(11) . . . . ?
B9 B4 B10 Ir2 103.4(13) . . . . ?
B3 B4 B10 Ir2 139.2(11) . . . . ?
B5 B4 B10 Ir2 -122.0(14) . . . . ?
C1 B5 B10 C12 -55.2(13) . . . . ?
B11 B5 B10 C12 38.9(10) . . . . ?
B6 B5 B10 C12 3.9(14) . . . . ?
B4 B5 B10 C12 -95.3(11) . . . . ?
C1 B5 B10 B11 -94.1(13) . . . . ?
B6 B5 B10 B11 -35.0(11) . . . . ?
B4 B5 B10 B11 -134.2(13) . . . . ?
C1 B5 B10 B9 1.7(14) . . . . ?
B11 B5 B10 B9 95.8(11) . . . . ?
B6 B5 B10 B9 60.8(14) . . . . ?
B4 B5 B10 B9 -38.4(11) . . . . ?
C1 B5 B10 B4 40.1(11) . . . . ?
B11 B5 B10 B4 134.2(13) . . . . ?
B6 B5 B10 B4 99.2(13) . . . . ?
C1 B5 B10 Ir2 160.8(11) . . . . ?
B11 B5 B10 Ir2 -105.1(15) . . . . ?
B6 B5 B10 Ir2 -140.1(12) . . . . ?
B4 B5 B10 Ir2 120.7(15) . . . . ?
C1 B5 B11 C12 58.7(13) . . . . ?
B6 B5 B11 C12 97.9(11) . . . . ?
B4 B5 B11 C12 -3.1(15) . . . . ?
B10 B5 B11 C12 -43.0(11) . . . . ?
C1 B5 B11 B6 -39.2(10) . . . . ?
B4 B5 B11 B6 -101.0(13) . . . . ?
B10 B5 B11 B6 -140.9(11) . . . . ?
C1 B5 B11 B10 101.7(11) . . . . ?
B6 B5 B11 B10 140.9(12) . . . . ?
B4 B5 B11 B10 39.9(11) . . . . ?
C1 B5 B11 B7 -5.7(14) . . . . ?
B6 B5 B11 B7 33.5(10) . . . . ?
B4 B5 B11 B7 -67.4(14) . . . . ?
B10 B5 B11 B7 -107.4(12) . . . . ?
C1 B6 B11 C12 -61.4(13) . . . . ?
B7 B6 B11 C12 40.2(10) . . . . ?
B5 B6 B11 C12 -102.4(12) . . . . ?
B2 B6 B11 C12 3.3(15) . . . . ?
C1 B6 B11 B5 41.1(11) . . . . ?
B7 B6 B11 B5 142.6(12) . . . . ?
B2 B6 B11 B5 105.7(12) . . . . ?
C1 B6 B11 B10 3.2(14) . . . . ?
B7 B6 B11 B10 104.8(12) . . . . ?
B5 B6 B11 B10 -37.8(11) . . . . ?
B2 B6 B11 B10 67.9(14) . . . . ?
C1 B6 B11 B7 -101.6(12) . . . . ?
B5 B6 B11 B7 -142.6(12) . . . . ?
B2 B6 B11 B7 -36.9(11) . . . . ?
B9 B10 B11 C12 33.7(9) . . . . ?
B4 B10 B11 C12 93.2(11) . . . . ?
B5 B10 B11 C12 132.2(12) . . . . ?
Ir2 B10 B11 C12 -103.7(10) . . . . ?
C12 B10 B11 B5 -132.2(12) . . . . ?
B9 B10 B11 B5 -98.5(11) . . . . ?
B4 B10 B11 B5 -38.9(11) . . . . ?
Ir2 B10 B11 B5 124.1(12) . . . . ?
C12 B10 B11 B6 -95.4(12) . . . . ?
B9 B10 B11 B6 -61.7(13) . . . . ?
B4 B10 B11 B6 -2.1(14) . . . . ?
B5 B10 B11 B6 36.8(11) . . . . ?
Ir2 B10 B11 B6 160.9(9) . . . . ?
C12 B10 B11 B7 -30.7(10) . . . . ?
B9 B10 B11 B7 3.0(13) . . . . ?
B4 B10 B11 B7 62.5(13) . . . . ?
B5 B10 B11 B7 101.5(13) . . . . ?
Ir2 B10 B11 B7 -134.4(10) . . . . ?
B6 B7 B11 C12 -134.3(11) . . . . ?
B8 B7 B11 C12 -33.9(9) . . . . ?
B2 B7 B11 C12 -97.8(11) . . . . ?
B6 B7 B11 B5 -34.4(11) . . . . ?
C12 B7 B11 B5 99.9(12) . . . . ?
B8 B7 B11 B5 66.0(13) . . . . ?
B2 B7 B11 B5 2.1(15) . . . . ?
C12 B7 B11 B6 134.3(11) . . . . ?
B8 B7 B11 B6 100.3(11) . . . . ?
B2 B7 B11 B6 36.4(10) . . . . ?
B6 B7 B11 B10 -103.4(12) . . . . ?
C12 B7 B11 B10 30.9(10) . . . . ?
B8 B7 B11 B10 -3.1(14) . . . . ?
B2 B7 B11 B10 -67.0(13) . . . . ?
B4 B9 C12 C9 -149.0(12) . . . . ?
B3 B9 C12 C9 148.3(12) . . . . ?
B8 B9 C12 C9 108.9(12) . . . . ?
B10 B9 C12 C9 -106.2(12) . . . . ?
B4 B9 C12 B11 -3.3(14) . . . . ?
B3 B9 C12 B11 -66.0(13) . . . . ?
B8 B9 C12 B11 -105.5(11) . . . . ?
B10 B9 C12 B11 39.5(10) . . . . ?
B4 B9 C12 B8 102.1(11) . . . . ?
B3 B9 C12 B8 39.4(10) . . . . ?
B10 B9 C12 B8 144.9(9) . . . . ?
B4 B9 C12 B7 66.8(14) . . . . ?
B3 B9 C12 B7 4.1(14) . . . . ?
B8 B9 C12 B7 -35.3(11) . . . . ?
B10 B9 C12 B7 109.6(11) . . . . ?
B4 B9 C12 B10 -42.8(10) . . . . ?
B3 B9 C12 B10 -105.5(11) . . . . ?
B8 B9 C12 B10 -144.9(9) . . . . ?
B5 B11 C12 C9 150.0(12) . . . . ?
B6 B11 C12 C9 -146.2(11) . . . . ?
B10 B11 C12 C9 105.7(12) . . . . ?
B7 B11 C12 C9 -106.7(13) . . . . ?
B5 B11 C12 B9 4.2(15) . . . . ?
B6 B11 C12 B9 68.0(13) . . . . ?
B10 B11 C12 B9 -40.1(10) . . . . ?
B7 B11 C12 B9 107.4(12) . . . . ?
B5 B11 C12 B8 -66.2(15) . . . . ?
B6 B11 C12 B8 -2.3(15) . . . . ?
B10 B11 C12 B8 -110.4(11) . . . . ?
B7 B11 C12 B8 37.1(11) . . . . ?
B5 B11 C12 B7 -103.3(12) . . . . ?
B6 B11 C12 B7 -39.4(10) . . . . ?
B10 B11 C12 B7 -147.5(11) . . . . ?
B5 B11 C12 B10 44.3(11) . . . . ?
B6 B11 C12 B10 108.1(12) . . . . ?
B7 B11 C12 B10 147.5(11) . . . . ?
B3 B8 C12 C9 -149.7(10) . . . . ?
B7 B8 C12 C9 106.3(12) . . . . ?
B9 B8 C12 C9 -110.2(12) . . . . ?
B2 B8 C12 C9 144.5(11) . . . . ?
B3 B8 C12 B9 -39.6(9) . . . . ?
B7 B8 C12 B9 -143.5(11) . . . . ?
B2 B8 C12 B9 -105.3(12) . . . . ?
B3 B8 C12 B11 66.3(13) . . . . ?
B7 B8 C12 B11 -37.7(11) . . . . ?
B9 B8 C12 B11 105.8(12) . . . . ?
B2 B8 C12 B11 0.5(15) . . . . ?
B3 B8 C12 B7 104.0(11) . . . . ?
B9 B8 C12 B7 143.5(11) . . . . ?
B2 B8 C12 B7 38.2(11) . . . . ?
B3 B8 C12 B10 -3.8(13) . . . . ?
B7 B8 C12 B10 -107.8(12) . . . . ?
B9 B8 C12 B10 35.7(10) . . . . ?
B2 B8 C12 B10 -69.6(14) . . . . ?
B6 B7 C12 C9 149.4(11) . . . . ?
B8 B7 C12 C9 -109.0(12) . . . . ?
B11 B7 C12 C9 110.0(13) . . . . ?
B2 B7 C12 C9 -147.2(12) . . . . ?
B6 B7 C12 B9 -65.5(14) . . . . ?
B8 B7 C12 B9 36.1(11) . . . . ?
B11 B7 C12 B9 -104.9(12) . . . . ?
B2 B7 C12 B9 -2.1(15) . . . . ?
B6 B7 C12 B11 39.4(10) . . . . ?
B8 B7 C12 B11 141.0(11) . . . . ?
B2 B7 C12 B11 102.8(13) . . . . ?
B6 B7 C12 B8 -101.6(11) . . . . ?
B11 B7 C12 B8 -141.0(11) . . . . ?
B2 B7 C12 B8 -38.2(11) . . . . ?
B6 B7 C12 B10 7.0(14) . . . . ?
B8 B7 C12 B10 108.6(12) . . . . ?
B11 B7 C12 B10 -32.4(11) . . . . ?
B2 B7 C12 B10 70.4(14) . . . . ?
B11 B10 C12 C9 -110.0(12) . . . . ?
B9 B10 C12 C9 111.0(11) . . . . ?
B4 B10 C12 C9 150.9(10) . . . . ?
B5 B10 C12 C9 -149.5(11) . . . . ?
Ir2 B10 C12 C9 1.6(14) . . . . ?
B11 B10 C12 B9 139.0(10) . . . . ?
B4 B10 C12 B9 39.8(9) . . . . ?
B5 B10 C12 B9 99.4(10) . . . . ?
Ir2 B10 C12 B9 -109.4(11) . . . . ?
B9 B10 C12 B11 -139.0(10) . . . . ?
B4 B10 C12 B11 -99.1(10) . . . . ?
B5 B10 C12 B11 -39.5(10) . . . . ?
Ir2 B10 C12 B11 111.6(11) . . . . ?
B11 B10 C12 B8 103.3(11) . . . . ?
B9 B10 C12 B8 -35.7(10) . . . . ?
B4 B10 C12 B8 4.2(13) . . . . ?
B5 B10 C12 B8 63.8(13) . . . . ?
Ir2 B10 C12 B8 -145.1(9) . . . . ?
B11 B10 C12 B7 32.6(11) . . . . ?
B9 B10 C12 B7 -106.3(12) . . . . ?
B4 B10 C12 B7 -66.5(13) . . . . ?
B5 B10 C12 B7 -6.9(14) . . . . ?
Ir2 B10 C12 B7 144.3(10) . . . . ?
C3 N1 C2 C1 176.3(19) . . . . ?
C3 N1 C2 S1 -1(3) . . . . ?
B6 C1 C2 N1 115.8(18) . . . . ?
B5 C1 C2 N1 40(2) . . . . ?
B3 C1 C2 N1 -102.5(18) . . . . ?
B4 C1 C2 N1 -33(2) . . . . ?
B2 C1 C2 N1 -173.5(15) . . . . ?
B6 C1 C2 S1 -66.6(17) . . . . ?
B5 C1 C2 S1 -142.5(12) . . . . ?
B3 C1 C2 S1 75.1(15) . . . . ?
B4 C1 C2 S1 144.3(12) . . . . ?
B2 C1 C2 S1 4.1(16) . . . . ?
Ir1 S1 C2 N1 172.6(15) . . . . ?
Ir1 S1 C2 C1 -4.8(13) . . . . ?
C2 N1 C3 C4 -106(3) . . . . ?
C2 N1 C3 C8 71(3) . . . . ?
C8 C3 C4 C5 6(5) . . . . ?
N1 C3 C4 C5 -177(3) . . . . ?
C3 C4 C5 C6 4(5) . . . . ?
C4 C5 C6 C7 -8(6) . . . . ?
C5 C6 C7 C8 1(6) . . . . ?
C6 C7 C8 C3 11(5) . . . . ?
C4 C3 C8 C7 -15(5) . . . . ?
N1 C3 C8 C7 169(3) . . . . ?
C10 N2 C9 C12 176.9(12) . . . . ?
C10 N2 C9 S2 2(2) . . . . ?
B9 C12 C9 N2 -101.7(15) . . . . ?
B11 C12 C9 N2 114.3(15) . . . . ?
B8 C12 C9 N2 -28.0(17) . . . . ?
B7 C12 C9 N2 42.2(17) . . . . ?
B10 C12 C9 N2 -174.7(12) . . . . ?
B9 C12 C9 S2 73.7(13) . . . . ?
B11 C12 C9 S2 -70.4(13) . . . . ?
B8 C12 C9 S2 147.4(9) . . . . ?
B7 C12 C9 S2 -142.4(10) . . . . ?
B10 C12 C9 S2 0.7(13) . . . . ?
Ir2 S2 C9 N2 172.4(12) . . . . ?
Ir2 S2 C9 C12 -2.4(10) . . . . ?
C9 N2 C10 C11 110(2) . . . . ?
C9 N2 C10 C16 -73(2) . . . . ?
C16 C10 C11 C13 -1(3) . . . . ?
N2 C10 C11 C13 176.0(18) . . . . ?
C10 C11 C13 C14 0(3) . . . . ?
C11 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C11 C10 C16 C15 3(3) . . . . ?
N2 C10 C16 C15 -174.0(17) . . . . ?
C14 C15 C16 C10 -4(3) . . . . ?
C21 N3 C17 C18 1(2) . . . . ?
Ir1 N3 C17 C18 177.9(11) . . . . ?
N3 C17 C18 C19 4(2) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C17 C18 C19 C22 177.2(17) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C22 C19 C20 C21 177(2) . . . . ?
C19 C20 C21 N3 9(4) . . . . ?
C17 N3 C21 C20 -8(3) . . . . ?
Ir1 N3 C21 C20 175.3(17) . . . . ?
C20 C19 C22 C23 169(2) . . . . ?
C18 C19 C22 C23 -11(3) . . . . ?
C19 C22 C23 C26 -174.7(18) . . . . ?
C28 N4 C24 C25 2(2) . . . . ?
Ir2 N4 C24 C25 -169.5(14) 3_666 . . . ?
N4 C24 C25 C26 -3(3) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C24 C25 C26 C23 -177.3(16) . . . . ?
C22 C23 C26 C27 4(3) . . . . ?
C22 C23 C26 C25 -175.6(19) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
C23 C26 C27 C28 177.0(18) . . . . ?
C24 N4 C28 C27 -3(3) . . . . ?
Ir2 N4 C28 C27 169.0(15) 3_666 . . . ?
C26 C27 C28 N4 3(3) . . . . ?
C33 C29 C30 C31 -5(2) . . . . ?
C34 C29 C30 C31 -175(2) . . . . ?
Ir1 C29 C30 C31 61.8(13) . . . . ?
C33 C29 C30 C35 166(2) . . . . ?
C34 C29 C30 C35 -3(4) . . . . ?
Ir1 C29 C30 C35 -126.8(17) . . . . ?
C33 C29 C30 Ir1 -66.7(18) . . . . ?
C34 C29 C30 Ir1 123(3) . . . . ?
C29 C30 C31 C36 179(2) . . . . ?
C35 C30 C31 C36 7(3) . . . . ?
Ir1 C30 C31 C36 -121(2) . . . . ?
C29 C30 C31 C32 4.4(19) . . . . ?
C35 C30 C31 C32 -167.7(16) . . . . ?
Ir1 C30 C31 C32 64.6(11) . . . . ?
C29 C30 C31 Ir1 -60.2(13) . . . . ?
C35 C30 C31 Ir1 127.8(17) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C36 C31 C32 C33 -177(2) . . . . ?
Ir1 C31 C32 C33 61.9(16) . . . . ?
C30 C31 C32 C37 -178.0(18) . . . . ?
C36 C31 C32 C37 7(3) . . . . ?
Ir1 C31 C32 C37 -113.5(18) . . . . ?
C30 C31 C32 Ir1 -64.6(11) . . . . ?
C36 C31 C32 Ir1 121(2) . . . . ?
C30 C29 C33 C32 3(3) . . . . ?
C34 C29 C33 C32 175.3(19) . . . . ?
Ir1 C29 C33 C32 -61.8(17) . . . . ?
C30 C29 C33 C38 179(3) . . . . ?
C34 C29 C33 C38 -9(4) . . . . ?
Ir1 C29 C33 C38 114(4) . . . . ?
C30 C29 C33 Ir1 64.7(15) . . . . ?
C34 C29 C33 Ir1 -122.9(18) . . . . ?
C31 C32 C33 C29 0(3) . . . . ?
C37 C32 C33 C29 173(3) . . . . ?
Ir1 C32 C33 C29 59.8(17) . . . . ?
C31 C32 C33 C38 -177(2) . . . . ?
C37 C32 C33 C38 -3(5) . . . . ?
Ir1 C32 C33 C38 -117(3) . . . . ?
C31 C32 C33 Ir1 -59.9(14) . . . . ?
C37 C32 C33 Ir1 114(3) . . . . ?
C43 C39 C40 C41 5(2) . . . . ?
C44 C39 C40 C41 -172.6(16) . . . . ?
Ir2 C39 C40 C41 66.8(12) . . . . ?
C43 C39 C40 C45 169.5(19) . . . . ?
C44 C39 C40 C45 -8(3) . . . . ?
Ir2 C39 C40 C45 -129.0(19) . . . . ?
C43 C39 C40 Ir2 -61.5(12) . . . . ?
C44 C39 C40 Ir2 120.6(16) . . . . ?
C45 C40 C41 C42 -173.7(19) . . . . ?
C39 C40 C41 C42 -9.8(18) . . . . ?
Ir2 C40 C41 C42 56.7(11) . . . . ?
C45 C40 C41 C46 4(3) . . . . ?
C39 C40 C41 C46 168.4(16) . . . . ?
Ir2 C40 C41 C46 -125.2(17) . . . . ?
C45 C40 C41 Ir2 130(2) . . . . ?
C39 C40 C41 Ir2 -66.4(11) . . . . ?
C40 C41 C42 C43 10.6(19) . . . . ?
C46 C41 C42 C43 -167.5(17) . . . . ?
Ir2 C41 C42 C43 68.9(12) . . . . ?
C40 C41 C42 C47 173.0(16) . . . . ?
C46 C41 C42 C47 -5(3) . . . . ?
Ir2 C41 C42 C47 -128.7(16) . . . . ?
C40 C41 C42 Ir2 -58.3(12) . . . . ?
C46 C41 C42 Ir2 123.6(17) . . . . ?
C40 C39 C43 C42 2(2) . . . . ?
C44 C39 C43 C42 179.3(17) . . . . ?
Ir2 C39 C43 C42 -57.3(13) . . . . ?
C40 C39 C43 C48 -179.6(19) . . . . ?
C44 C39 C43 C48 -2(3) . . . . ?
Ir2 C39 C43 C48 121(2) . . . . ?
C40 C39 C43 Ir2 59.0(11) . . . . ?
C44 C39 C43 Ir2 -123.3(18) . . . . ?
C41 C42 C43 C39 -7(2) . . . . ?
C47 C42 C43 C39 -169.1(17) . . . . ?
Ir2 C42 C43 C39 60.8(13) . . . . ?
C41 C42 C43 C48 173.6(17) . . . . ?
C47 C42 C43 C48 12(3) . . . . ?
Ir2 C42 C43 C48 -118.1(18) . . . . ?
C41 C42 C43 Ir2 -68.3(11) . . . . ?
C47 C42 C43 Ir2 130.1(18) . . . . ?
C52 C51 O1 C50 -171(6) . . . . ?
C49 C50 O1 C51 153(6) . . . . ?
