# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_IR2
_audit_block_doi                 10.5517/cc1jzb0v
_database_code_depnum_ccdc_archive 'CCDC 1429317'
_audit_update_record             
;
2015-10-03 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 B6 Ir2'
_chemical_formula_weight         725.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   9.1413(2)
_cell_length_b                   19.4335(7)
_cell_length_c                   28.6894(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.9110(10)
_cell_angle_gamma                90
_cell_volume                     5035.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6823
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.8

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    10.565
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33744
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8865
_reflns_number_gt                6550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+34.6666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8865
_refine_ls_number_parameters     524
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0995(14) 0.1587(8) 0.0495(5) 0.082(3) Uani 1 1 d . U . . .
C2 C 0.1625(14) 0.1417(7) 0.0104(5) 0.079(3) Uani 1 1 d . U . . .
C3 C 0.2546(14) 0.1957(7) 0.0002(6) 0.084(3) Uani 1 1 d . U . . .
C4 C 0.2526(17) 0.2454(8) 0.0337(6) 0.092(4) Uani 1 1 d . U . . .
C5 C 0.1571(17) 0.2271(8) 0.0660(6) 0.095(4) Uani 1 1 d . U . . .
C6 C -0.0011(19) 0.1097(11) 0.0718(7) 0.156(8) Uani 1 1 d . U . . .
H6A H -0.0794 0.0937 0.0481 0.234 Uiso 1 1 calc R U . . .
H6B H -0.0428 0.1335 0.0960 0.234 Uiso 1 1 calc R U . . .
H6C H 0.0557 0.0711 0.0854 0.234 Uiso 1 1 calc R U . . .
C7 C 0.138(2) 0.0754(9) -0.0172(8) 0.146(8) Uani 1 1 d . U . . .
H7A H 0.2026 0.0404 -0.0018 0.220 Uiso 1 1 calc R U . . .
H7B H 0.1603 0.0825 -0.0485 0.220 Uiso 1 1 calc R U . . .
H7C H 0.0372 0.0611 -0.0189 0.220 Uiso 1 1 calc R U . . .
C8 C 0.350(2) 0.1979(11) -0.0379(7) 0.161(9) Uani 1 1 d . U . . .
H8A H 0.3091 0.1682 -0.0633 0.241 Uiso 1 1 calc R U . . .
H8B H 0.4483 0.1827 -0.0253 0.241 Uiso 1 1 calc R U . . .
H8C H 0.3541 0.2441 -0.0494 0.241 Uiso 1 1 calc R U . . .
C9 C 0.345(2) 0.3119(10) 0.0375(9) 0.181(10) Uani 1 1 d . U . . .
H9A H 0.4480 0.3005 0.0411 0.271 Uiso 1 1 calc R U . . .
H9B H 0.3257 0.3379 0.0644 0.271 Uiso 1 1 calc R U . . .
H9C H 0.3179 0.3388 0.0094 0.271 Uiso 1 1 calc R U . . .
C10 C 0.117(3) 0.2629(13) 0.1088(7) 0.202(11) Uani 1 1 d . U . . .
H10A H 0.1858 0.2500 0.1361 0.304 Uiso 1 1 calc R U . . .
H10B H 0.0187 0.2496 0.1132 0.304 Uiso 1 1 calc R U . . .
H10C H 0.1202 0.3118 0.1044 0.304 Uiso 1 1 calc R U . . .
C11 C -0.1905(15) 0.4120(6) -0.1392(4) 0.066(3) Uani 1 1 d . U . . .
C12 C -0.1873(15) 0.4538(6) -0.0992(4) 0.068(3) Uani 1 1 d . U . . .
C13 C -0.3220(17) 0.4435(7) -0.0809(5) 0.081(3) Uani 1 1 d . U . . .
C14 C -0.4061(16) 0.3962(7) -0.1139(5) 0.079(3) Uani 1 1 d . U . . .
C15 C -0.3234(16) 0.3777(7) -0.1477(5) 0.076(3) Uani 1 1 d . U . . .
C16 C -0.372(2) 0.3300(8) -0.1895(5) 0.129(7) Uani 1 1 d . U . . .
H16A H -0.4628 0.3076 -0.1855 0.194 Uiso 1 1 calc R U . . .
H16B H -0.2967 0.2959 -0.1911 0.194 Uiso 1 1 calc R U . . .
H16C H -0.3867 0.3563 -0.2182 0.194 Uiso 1 1 calc R U . . .
C17 C -0.068(2) 0.4095(10) -0.1698(6) 0.128(7) Uani 1 1 d . U . . .
H17A H -0.0724 0.3665 -0.1864 0.191 Uiso 1 1 calc R U . . .
H17B H 0.0267 0.4138 -0.1502 0.191 Uiso 1 1 calc R U . . .
H17C H -0.0808 0.4467 -0.1921 0.191 Uiso 1 1 calc R U . . .
C18 C -0.063(2) 0.5029(8) -0.0817(7) 0.143(8) Uani 1 1 d . U . . .
H18A H -0.0683 0.5421 -0.1023 0.214 Uiso 1 1 calc R U . . .
H18B H 0.0303 0.4801 -0.0812 0.214 Uiso 1 1 calc R U . . .
H18C H -0.0724 0.5179 -0.0504 0.214 Uiso 1 1 calc R U . . .
C19 C -0.365(3) 0.4816(11) -0.0398(7) 0.169(9) Uani 1 1 d . U . . .
H19A H -0.2784 0.4923 -0.0177 0.253 Uiso 1 1 calc R U . . .
H19B H -0.4306 0.4535 -0.0247 0.253 Uiso 1 1 calc R U . . .
H19C H -0.4152 0.5235 -0.0507 0.253 Uiso 1 1 calc R U . . .
C20 C -0.5665(17) 0.3742(11) -0.1118(8) 0.157(8) Uani 1 1 d . U . . .
H20A H -0.6316 0.3955 -0.1372 0.236 Uiso 1 1 calc R U . . .
H20B H -0.5936 0.3884 -0.0822 0.236 Uiso 1 1 calc R U . . .
H20C H -0.5745 0.3251 -0.1146 0.236 Uiso 1 1 calc R U . . .
B1 B 0.0090(18) 0.3035(11) -0.0629(7) 0.106(7) Uani 1 1 d . . . . .
H1 H 0.1015 0.3189 -0.0809 0.127 Uiso 1 1 calc R U . . .
B2 B -0.070(2) 0.3357(7) -0.0108(6) 0.095(7) Uani 1 1 d . . . . .
H2 H -0.0451 0.3776 0.0150 0.114 Uiso 1 1 calc R U . . .
B3 B -0.111(2) 0.2337(9) -0.0790(6) 0.086(5) Uani 1 1 d . . . . .
H3 H -0.0892 0.2030 -0.1094 0.103 Uiso 1 1 calc R U . . .
B4 B -0.286(2) 0.2468(8) -0.0686(7) 0.101(7) Uani 1 1 d . . . . .
H4 H -0.3973 0.2363 -0.0882 0.122 Uiso 1 1 calc R U . . .
B5 B -0.179(2) 0.1962(10) -0.0327(8) 0.115(7) Uani 1 1 d . . . . .
H5 H -0.2020 0.1432 -0.0222 0.138 Uiso 1 1 calc R U . . .
B6 B -0.2167(18) 0.2741(10) -0.0115(6) 0.090(6) Uani 1 1 d . . . . .
H6 H -0.2867 0.2792 0.0162 0.108 Uiso 1 1 calc R U . . .
Ir1 Ir 0.02589(4) 0.23881(2) -0.00623(2) 0.04826(13) Uani 1 1 d . . . . .
Ir2 Ir -0.19750(5) 0.34475(2) -0.07672(2) 0.04751(13) Uani 1 1 d . . . . .
C21 C 0.9852(17) -0.1164(6) 0.2961(5) 0.076(3) Uani 1 1 d . U . . .
C22 C 0.8455(18) -0.1251(7) 0.3115(5) 0.085(3) Uani 1 1 d . U . . .
C23 C 0.7584(17) -0.1702(7) 0.2798(5) 0.083(3) Uani 1 1 d . U . . .
C24 C 0.8428(15) -0.1865(6) 0.2442(5) 0.073(3) Uani 1 1 d . U . . .
C25 C 0.9822(15) -0.1541(6) 0.2545(5) 0.071(3) Uani 1 1 d . U . . .
C26 C 1.1078(18) -0.1617(9) 0.2263(7) 0.129(7) Uani 1 1 d . U . . .
H26A H 1.1713 -0.1987 0.2390 0.193 Uiso 1 1 calc R U . . .
H26B H 1.1636 -0.1197 0.2279 0.193 Uiso 1 1 calc R U . . .
H26C H 1.0683 -0.1715 0.1940 0.193 Uiso 1 1 calc R U . . .
C27 C 1.1168(19) -0.0752(8) 0.3208(7) 0.140(8) Uani 1 1 d . U . . .
H27A H 1.1857 -0.1057 0.3391 0.210 Uiso 1 1 calc R U . . .
H27B H 1.0827 -0.0416 0.3412 0.210 Uiso 1 1 calc R U . . .
H27C H 1.1648 -0.0523 0.2977 0.210 Uiso 1 1 calc R U . . .
C28 C 0.806(3) -0.0947(10) 0.3569(6) 0.159(8) Uani 1 1 d . U . . .
H28A H 0.8182 -0.1291 0.3812 0.238 Uiso 1 1 calc R U . . .
H28B H 0.7044 -0.0796 0.3516 0.238 Uiso 1 1 calc R U . . .
H28C H 0.8691 -0.0563 0.3666 0.238 Uiso 1 1 calc R U . . .
C29 C 0.6081(18) -0.1989(10) 0.2844(8) 0.147(8) Uani 1 1 d . U . . .
H29A H 0.5521 -0.2056 0.2536 0.220 Uiso 1 1 calc R U . . .
H29B H 0.5568 -0.1671 0.3018 0.220 Uiso 1 1 calc R U . . .
H29C H 0.6196 -0.2421 0.3008 0.220 Uiso 1 1 calc R U . . .
C30 C 0.799(2) -0.2361(8) 0.2044(7) 0.131(7) Uani 1 1 d . U . . .
H30A H 0.7080 -0.2212 0.1859 0.197 Uiso 1 1 calc R U . . .
H30B H 0.7858 -0.2811 0.2170 0.197 Uiso 1 1 calc R U . . .
H30C H 0.8753 -0.2378 0.1849 0.197 Uiso 1 1 calc R U . . .
C31 C 0.4971(13) 0.0760(7) 0.0991(5) 0.082(3) Uani 1 1 d D U . . .
C32 C 0.5041(14) 0.1302(7) 0.1271(4) 0.087(4) Uani 1 1 d D U . . .
C33 C 0.4235(16) 0.1243(8) 0.1601(5) 0.098(4) Uani 1 1 d D U . . .
C34 C 0.3478(14) 0.0640(7) 0.1559(5) 0.092(4) Uani 1 1 d D U . . .
C35 C 0.3978(13) 0.0287(8) 0.1129(5) 0.092(3) Uani 1 1 d D U . . .
C36 C 0.571(2) 0.0673(12) 0.0566(6) 0.207(11) Uani 1 1 d D U . . .
H36A H 0.6560 0.0971 0.0591 0.311 Uiso 1 1 calc R U . . .
H36B H 0.5032 0.0788 0.0288 0.311 Uiso 1 1 calc R U . . .
H36C H 0.6027 0.0204 0.0546 0.311 Uiso 1 1 calc R U . . .
C37 C 0.597(2) 0.1949(8) 0.1202(7) 0.214(12) Uani 1 1 d D U . . .
H37A H 0.5902 0.2269 0.1453 0.321 Uiso 1 1 calc R U . . .
H37B H 0.5587 0.2160 0.0905 0.321 Uiso 1 1 calc R U . . .
H37C H 0.6980 0.1820 0.1205 0.321 Uiso 1 1 calc R U . . .
C38 C 0.407(2) 0.1773(10) 0.1980(7) 0.238(13) Uani 1 1 d D U . . .
H38A H 0.4826 0.1703 0.2247 0.357 Uiso 1 1 calc R U . . .
H38B H 0.3113 0.1724 0.2076 0.357 Uiso 1 1 calc R U . . .
H38C H 0.4160 0.2227 0.1856 0.357 Uiso 1 1 calc R U . . .
C39 C 0.234(2) 0.0319(12) 0.1820(8) 0.254(13) Uani 1 1 d D U . . .
H39A H 0.2059 -0.0122 0.1685 0.380 Uiso 1 1 calc R U . . .
H39B H 0.2758 0.0262 0.2146 0.380 Uiso 1 1 calc R U . . .
H39C H 0.1488 0.0611 0.1795 0.380 Uiso 1 1 calc R U . . .
C40 C 0.340(3) -0.0387(9) 0.0937(8) 0.271(15) Uani 1 1 d D U . . .
H40A H 0.2821 -0.0595 0.1150 0.407 Uiso 1 1 calc R U . . .
H40B H 0.4214 -0.0683 0.0899 0.407 Uiso 1 1 calc R U . . .
H40C H 0.2793 -0.0318 0.0636 0.407 Uiso 1 1 calc R U . . .
B7 B 0.9000(15) 0.0197(7) 0.2317(5) 0.065(4) Uani 1 1 d . . . . .
H7 H 1.0142 0.0275 0.2497 0.078 Uiso 1 1 calc R U . . .
B8 B 0.7918(15) 0.0743(7) 0.1965(5) 0.063(4) Uani 1 1 d . . . . .
H8 H 0.8176 0.1266 0.1857 0.076 Uiso 1 1 calc R U . . .
B9 B 0.8208(14) -0.0073(7) 0.1761(5) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.8881 -0.0156 0.1480 0.064 Uiso 1 1 calc R U . . .
B10 B 0.7222(14) 0.0382(6) 0.2454(4) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.7066 0.0689 0.2764 0.060 Uiso 1 1 calc R U . . .
B11 B 0.6632(15) -0.0653(6) 0.1770(5) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.6298 -0.1077 0.1523 0.068 Uiso 1 1 calc R U . . .
B12 B 0.5911(14) -0.0283(6) 0.2292(5) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.4972 -0.0403 0.2477 0.065 Uiso 1 1 calc R U . . .
Ir3 Ir 0.79915(5) -0.07376(2) 0.24132(2) 0.04633(12) Uani 1 1 d . . . . .
Ir4 Ir 0.58361(4) 0.03564(2) 0.17135(2) 0.04403(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.377(19) . ?
C1 C5 1.48(2) . ?
C1 C6 1.53(2) . ?
C1 Ir1 2.258(13) . ?
C2 C3 1.405(18) . ?
C2 C7 1.51(2) . ?
C2 Ir1 2.273(13) . ?
C3 C4 1.37(2) . ?
C3 C8 1.50(2) . ?
C3 Ir1 2.233(13) . ?
C4 C5 1.41(2) . ?
C4 C9 1.54(2) . ?
C4 Ir1 2.211(14) . ?
C5 C10 1.51(2) . ?
C5 Ir1 2.238(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.374(17) . ?
C11 C12 1.401(17) . ?
C11 C17 1.529(19) . ?
C11 Ir2 2.226(11) . ?
C12 C13 1.426(19) . ?
C12 C18 1.509(19) . ?
C12 Ir2 2.221(12) . ?
C13 C14 1.452(19) . ?
C13 C19 1.50(2) . ?
C13 Ir2 2.225(13) . ?
C14 C15 1.367(19) . ?
C14 C20 1.54(2) . ?
C14 Ir2 2.268(13) . ?
C15 C16 1.526(19) . ?
C15 Ir2 2.272(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 B3 1.76(3) . ?
B1 B2 1.86(3) . ?
B1 Ir2 2.032(16) . ?
B1 Ir1 2.042(16) . ?
B1 H1 1.1000 . ?
B2 B6 1.80(2) . ?
B2 Ir1 2.072(14) . ?
B2 Ir2 2.070(15) . ?
B2 H2 1.1000 . ?
B3 B4 1.70(3) . ?
B3 B5 1.72(3) . ?
B3 Ir1 2.262(16) . ?
B3 Ir2 2.305(16) . ?
B3 H3 1.1000 . ?
B4 B5 1.63(3) . ?
B4 B6 1.74(3) . ?
B4 Ir2 2.098(15) . ?
B4 H4 1.1000 . ?
B5 B6 1.69(3) . ?
B5 Ir1 2.084(18) . ?
B5 H5 1.1000 . ?
B6 Ir1 2.303(16) . ?
B6 Ir2 2.349(17) . ?
B6 H6 1.1000 . ?
C21 C25 1.396(18) . ?
C21 C22 1.43(2) . ?
C21 C27 1.526(19) . ?
C21 Ir3 2.284(12) . ?
C22 C23 1.42(2) . ?
C22 C28 1.52(2) . ?
C22 Ir3 2.228(13) . ?
C23 C24 1.408(19) . ?
C23 C29 1.51(2) . ?
C23 Ir3 2.237(14) . ?
C24 C25 1.411(18) . ?
C24 C30 1.501(19) . ?
C24 Ir3 2.227(12) . ?
C25 C26 1.511(19) . ?
C25 Ir3 2.278(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.320(16) . ?
C31 C35 1.391(15) . ?
C31 C36 1.494(14) . ?
C31 Ir4 2.243(12) . ?
C32 C33 1.291(17) . ?
C32 C37 1.546(14) . ?
C32 Ir4 2.286(14) . ?
C33 C34 1.356(16) . ?
C33 C38 1.523(15) . ?
C33 Ir4 2.251(15) . ?
C34 C35 1.54(2) . ?
C34 C39 1.506(15) . ?
C34 Ir4 2.202(12) . ?
C35 C40 1.488(15) . ?
C35 Ir4 2.198(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
B7 B8 1.678(19) . ?
B7 B9 1.728(19) . ?
B7 B10 1.767(19) . ?
B7 Ir3 2.075(14) . ?
B7 H7 1.1000 . ?
B8 B9 1.724(19) . ?
B8 B10 1.771(19) . ?
B8 Ir4 2.069(13) . ?
B8 H8 1.1000 . ?
B9 B11 1.832(19) . ?
B9 Ir4 2.307(12) . ?
B9 Ir3 2.307(13) . ?
B9 H9 1.1000 . ?
B10 B12 1.775(17) . ?
B10 Ir4 2.298(12) . ?
B10 Ir3 2.296(10) . ?
B10 H10 1.1000 . ?
B11 B12 1.871(18) . ?
B11 Ir3 2.065(13) . ?
B11 Ir4 2.089(12) . ?
B11 H11 1.1000 . ?
B12 Ir4 2.067(13) . ?
B12 Ir3 2.077(13) . ?
B12 H12 1.1000 . ?

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
C2 C1 C5 107.7(14) . . ?
C2 C1 C6 123.0(16) . . ?
C5 C1 C6 129.2(17) . . ?
C2 C1 Ir1 72.9(8) . . ?
C5 C1 Ir1 70.1(8) . . ?
C6 C1 Ir1 126.3(9) . . ?
C1 C2 C3 109.3(14) . . ?
C1 C2 C7 126.0(15) . . ?
C3 C2 C7 124.8(16) . . ?
C1 C2 Ir1 71.7(8) . . ?
C3 C2 Ir1 70.3(8) . . ?
C7 C2 Ir1 124.6(11) . . ?
C4 C3 C2 107.9(15) . . ?
C4 C3 C8 124.4(16) . . ?
C2 C3 C8 127.5(17) . . ?
C4 C3 Ir1 71.2(9) . . ?
C2 C3 Ir1 73.4(8) . . ?
C8 C3 Ir1 124.9(11) . . ?
C3 C4 C5 111.1(15) . . ?
C3 C4 C9 125.3(18) . . ?
C5 C4 C9 123.6(18) . . ?
C3 C4 Ir1 73.0(9) . . ?
C5 C4 Ir1 72.5(9) . . ?
C9 C4 Ir1 123.0(10) . . ?
C4 C5 C1 104.1(15) . . ?
C4 C5 C10 132.2(19) . . ?
C1 C5 C10 123.8(19) . . ?
C4 C5 Ir1 70.5(9) . . ?
C1 C5 Ir1 71.5(8) . . ?
C10 C5 Ir1 123.0(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 109.5(13) . . ?
C15 C11 C17 126.1(14) . . ?
C12 C11 C17 124.3(14) . . ?
C15 C11 Ir2 74.0(7) . . ?
C12 C11 Ir2 71.4(7) . . ?
C17 C11 Ir2 124.0(10) . . ?
C11 C12 C13 108.1(12) . . ?
C11 C12 C18 124.0(15) . . ?
C13 C12 C18 127.8(15) . . ?
C11 C12 Ir2 71.8(7) . . ?
C13 C12 Ir2 71.4(7) . . ?
C18 C12 Ir2 124.7(9) . . ?
C12 C13 C14 104.4(13) . . ?
C12 C13 C19 124.8(16) . . ?
C14 C13 C19 130.5(17) . . ?
C12 C13 Ir2 71.2(8) . . ?
C14 C13 Ir2 72.8(8) . . ?
C19 C13 Ir2 125.4(11) . . ?
C15 C14 C13 109.5(13) . . ?
C15 C14 C20 126.2(16) . . ?
C13 C14 C20 124.2(16) . . ?
C15 C14 Ir2 72.6(8) . . ?
C13 C14 Ir2 69.5(7) . . ?
C20 C14 Ir2 126.6(10) . . ?
C11 C15 C14 108.5(13) . . ?
C11 C15 C16 125.2(15) . . ?
C14 C15 C16 126.3(15) . . ?
C11 C15 Ir2 70.4(7) . . ?
C14 C15 Ir2 72.3(8) . . ?
C16 C15 Ir2 125.3(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B3 B1 B2 99.7(11) . . ?
B3 B1 Ir2 74.5(8) . . ?
B2 B1 Ir2 64.0(8) . . ?
B3 B1 Ir1 72.6(8) . . ?
B2 B1 Ir1 63.9(7) . . ?
Ir2 B1 Ir1 110.6(8) . . ?
B3 B1 H1 125.3 . . ?
B2 B1 H1 135.0 . . ?
Ir2 B1 H1 124.0 . . ?
Ir1 B1 H1 125.0 . . ?
B6 B2 B1 98.5(11) . . ?
B6 B2 Ir1 72.7(7) . . ?
B1 B2 Ir1 62.2(7) . . ?
B6 B2 Ir2 74.4(8) . . ?
B1 B2 Ir2 62.0(7) . . ?
Ir1 B2 Ir2 107.9(7) . . ?
B6 B2 H2 125.1 . . ?
B1 B2 H2 136.4 . . ?
Ir1 B2 H2 126.1 . . ?
Ir2 B2 H2 125.4 . . ?
B4 B3 B5 57.1(11) . . ?
B4 B3 B1 113.8(12) . . ?
B5 B3 B1 114.3(13) . . ?
B4 B3 Ir1 103.4(10) . . ?
B5 B3 Ir1 61.3(8) . . ?
B1 B3 Ir1 59.5(7) . . ?
B4 B3 Ir2 61.0(7) . . ?
B5 B3 Ir2 101.9(11) . . ?
B1 B3 Ir2 58.2(7) . . ?
Ir1 B3 Ir2 94.3(6) . . ?
B4 B3 H3 120.7 . . ?
B5 B3 H3 121.0 . . ?
B1 B3 H3 116.6 . . ?
Ir1 B3 H3 128.1 . . ?
Ir2 B3 H3 129.4 . . ?
B5 B4 B3 62.0(12) . . ?
B5 B4 B6 59.7(11) . . ?
B3 B4 B6 89.6(11) . . ?
B5 B4 Ir2 114.3(11) . . ?
B3 B4 Ir2 73.9(9) . . ?
B6 B4 Ir2 74.7(9) . . ?
B5 B4 H4 128.8 . . ?
B3 B4 H4 134.7 . . ?
B6 B4 H4 135.4 . . ?
Ir2 B4 H4 116.9 . . ?
B4 B5 B6 63.4(12) . . ?
B4 B5 B3 60.8(12) . . ?
B6 B5 B3 90.9(13) . . ?
B4 B5 Ir1 114.0(12) . . ?
B6 B5 Ir1 74.5(9) . . ?
B3 B5 Ir1 72.3(10) . . ?
B4 B5 H5 128.0 . . ?
B6 B5 H5 133.2 . . ?
B3 B5 H5 135.6 . . ?
Ir1 B5 H5 118.0 . . ?
B5 B6 B4 56.9(11) . . ?
B5 B6 B2 114.2(13) . . ?
B4 B6 B2 112.2(12) . . ?
B5 B6 Ir1 60.7(8) . . ?
B4 B6 Ir1 100.3(11) . . ?
B2 B6 Ir1 59.2(7) . . ?
B5 B6 Ir2 101.2(12) . . ?
B4 B6 Ir2 59.5(7) . . ?
B2 B6 Ir2 58.1(7) . . ?
Ir1 B6 Ir2 92.1(6) . . ?
B5 B6 H6 120.9 . . ?
B4 B6 H6 122.5 . . ?
B2 B6 H6 116.7 . . ?
Ir1 B6 H6 129.8 . . ?
Ir2 B6 H6 130.3 . . ?
B1 Ir1 B2 53.8(8) . . ?
B1 Ir1 B5 90.1(8) . . ?
B2 Ir1 B5 89.5(8) . . ?
B1 Ir1 C4 109.0(7) . . ?
B2 Ir1 C4 109.4(6) . . ?
B5 Ir1 C4 158.5(7) . . ?
B1 Ir1 C3 104.6(6) . . ?
B2 Ir1 C3 136.6(7) . . ?
B5 Ir1 C3 131.3(7) . . ?
C4 Ir1 C3 35.8(5) . . ?
B1 Ir1 C5 139.7(8) . . ?
B2 Ir1 C5 108.2(6) . . ?
B5 Ir1 C5 128.3(8) . . ?
C4 Ir1 C5 37.0(6) . . ?
C3 Ir1 C5 61.6(6) . . ?
B1 Ir1 C1 164.9(6) . . ?
B2 Ir1 C1 138.5(7) . . ?
B5 Ir1 C1 97.8(7) . . ?
C4 Ir1 C1 61.3(5) . . ?
C3 Ir1 C1 60.7(5) . . ?
C5 Ir1 C1 38.4(5) . . ?
B1 Ir1 B3 47.9(7) . . ?
B2 Ir1 B3 79.3(6) . . ?
B5 Ir1 B3 46.4(8) . . ?
C4 Ir1 B3 145.0(7) . . ?
C3 Ir1 B3 115.8(6) . . ?
C5 Ir1 B3 171.6(6) . . ?
C1 Ir1 B3 133.2(6) . . ?
B1 Ir1 C2 130.6(7) . . ?
B2 Ir1 C2 168.8(6) . . ?
B5 Ir1 C2 100.4(7) . . ?
C4 Ir1 C2 59.9(5) . . ?
C3 Ir1 C2 36.3(5) . . ?
C5 Ir1 C2 61.5(6) . . ?
C1 Ir1 C2 35.4(5) . . ?
B3 Ir1 C2 111.3(6) . . ?
B1 Ir1 B6 79.1(6) . . ?
B2 Ir1 B6 48.2(7) . . ?
B5 Ir1 B6 44.8(7) . . ?
C4 Ir1 B6 146.3(7) . . ?
C3 Ir1 B6 175.2(6) . . ?
C5 Ir1 B6 117.6(6) . . ?
C1 Ir1 B6 115.5(5) . . ?
B3 Ir1 B6 64.2(7) . . ?
C2 Ir1 B6 138.8(6) . . ?
B1 Ir2 B2 54.0(8) . . ?
B1 Ir2 B4 89.1(8) . . ?
B2 Ir2 B4 89.7(7) . . ?
B1 Ir2 C12 110.7(6) . . ?
B2 Ir2 C12 107.6(5) . . ?
B4 Ir2 C12 158.9(6) . . ?
B1 Ir2 C13 143.4(7) . . ?
B2 Ir2 C13 109.5(6) . . ?
B4 Ir2 C13 125.8(7) . . ?
C12 Ir2 C13 37.4(5) . . ?
B1 Ir2 C11 104.3(6) . . ?
B2 Ir2 C11 134.6(6) . . ?
B4 Ir2 C11 133.0(6) . . ?
C12 Ir2 C11 36.7(4) . . ?
C13 Ir2 C11 61.9(5) . . ?
B1 Ir2 C14 162.4(7) . . ?
B2 Ir2 C14 141.4(7) . . ?
B4 Ir2 C14 98.1(6) . . ?
C12 Ir2 C14 60.8(5) . . ?
C13 Ir2 C14 37.7(5) . . ?
C11 Ir2 C14 59.3(5) . . ?
B1 Ir2 C15 127.8(7) . . ?
B2 Ir2 C15 168.2(5) . . ?
B4 Ir2 C15 101.8(6) . . ?
C12 Ir2 C15 60.5(5) . . ?
C13 Ir2 C15 61.6(5) . . ?
C11 Ir2 C15 35.5(4) . . ?
C14 Ir2 C15 35.0(5) . . ?
B1 Ir2 B3 47.3(7) . . ?
B2 Ir2 B3 78.4(6) . . ?
B4 Ir2 B3 45.1(7) . . ?
C12 Ir2 B3 148.8(6) . . ?
C13 Ir2 B3 169.1(6) . . ?
C11 Ir2 B3 118.3(5) . . ?
C14 Ir2 B3 131.9(6) . . ?
C15 Ir2 B3 111.6(5) . . ?
B1 Ir2 B6 78.2(6) . . ?
B2 Ir2 B6 47.5(7) . . ?
B4 Ir2 B6 45.8(7) . . ?
C12 Ir2 B6 143.2(6) . . ?
C13 Ir2 B6 116.5(6) . . ?
C11 Ir2 B6 177.4(5) . . ?
C14 Ir2 B6 118.1(5) . . ?
C15 Ir2 B6 142.1(6) . . ?
B3 Ir2 B6 62.8(6) . . ?
C25 C21 C22 107.6(13) . . ?
C25 C21 C27 125.7(16) . . ?
C22 C21 C27 126.7(15) . . ?
C25 C21 Ir3 71.9(7) . . ?
C22 C21 Ir3 69.5(7) . . ?
C27 C21 Ir3 125.4(9) . . ?
C21 C22 C23 108.4(14) . . ?
C21 C22 C28 124.3(16) . . ?
C23 C22 C28 127.1(17) . . ?
C21 C22 Ir3 73.7(8) . . ?
C23 C22 Ir3 71.8(8) . . ?
C28 C22 Ir3 124.2(10) . . ?
C24 C23 C22 106.7(14) . . ?
C24 C23 C29 126.2(16) . . ?
C22 C23 C29 127.0(16) . . ?
C24 C23 Ir3 71.2(8) . . ?
C22 C23 Ir3 71.2(8) . . ?
C29 C23 Ir3 125.2(10) . . ?
C25 C24 C23 109.1(13) . . ?
C25 C24 C30 124.8(14) . . ?
C23 C24 C30 125.8(15) . . ?
C25 C24 Ir3 73.7(7) . . ?
C23 C24 Ir3 72.0(8) . . ?
C30 C24 Ir3 125.4(10) . . ?
C21 C25 C24 108.1(13) . . ?
C21 C25 C26 126.3(14) . . ?
C24 C25 C26 125.5(14) . . ?
C21 C25 Ir3 72.4(7) . . ?
C24 C25 Ir3 69.8(7) . . ?
C26 C25 Ir3 125.3(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 109.0(13) . . ?
C32 C31 C36 127.0(13) . . ?
C35 C31 C36 123.8(13) . . ?
C32 C31 Ir4 74.9(8) . . ?
C35 C31 Ir4 70.0(7) . . ?
C36 C31 Ir4 125.1(11) . . ?
C33 C32 C31 113.3(14) . . ?
C33 C32 C37 123.5(12) . . ?
C31 C32 C37 123.1(12) . . ?
C33 C32 Ir4 72.0(9) . . ?
C31 C32 Ir4 71.3(8) . . ?
C37 C32 Ir4 126.4(10) . . ?
C32 C33 C34 110.7(14) . . ?
C32 C33 C38 126.5(13) . . ?
C34 C33 C38 122.8(14) . . ?
C32 C33 Ir4 75.0(9) . . ?
C34 C33 Ir4 70.3(8) . . ?
C38 C33 Ir4 123.4(11) . . ?
C33 C34 C35 104.1(13) . . ?
C33 C34 C39 134.1(15) . . ?
C35 C34 C39 121.7(12) . . ?
C33 C34 Ir4 74.2(8) . . ?
C35 C34 Ir4 69.3(7) . . ?
C39 C34 Ir4 121.7(12) . . ?
C31 C35 C34 102.8(12) . . ?
C31 C35 C40 133.3(15) . . ?
C34 C35 C40 123.8(13) . . ?
C31 C35 Ir4 73.5(7) . . ?
C34 C35 Ir4 69.6(7) . . ?
C40 C35 Ir4 121.7(12) . . ?
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 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
B8 B7 B9 60.8(8) . . ?
B8 B7 B10 61.8(8) . . ?
B9 B7 B10 89.8(8) . . ?
B8 B7 Ir3 113.6(8) . . ?
B9 B7 Ir3 74.1(7) . . ?
B10 B7 Ir3 72.9(6) . . ?
B8 B7 H7 128.6 . . ?
B9 B7 H7 134.9 . . ?
B10 B7 H7 135.0 . . ?
Ir3 B7 H7 117.8 . . ?
B7 B8 B9 61.0(8) . . ?
B7 B8 B10 61.6(8) . . ?
B9 B8 B10 89.9(8) . . ?
B7 B8 Ir4 113.9(9) . . ?
B9 B8 Ir4 74.3(6) . . ?
B10 B8 Ir4 73.1(6) . . ?
B7 B8 H8 128.5 . . ?
B9 B8 H8 134.7 . . ?
B10 B8 H8 135.1 . . ?
Ir4 B8 H8 117.6 . . ?
B8 B9 B7 58.2(8) . . ?
B8 B9 B11 113.5(9) . . ?
B7 B9 B11 113.0(10) . . ?
B8 B9 Ir4 59.7(6) . . ?
B7 B9 Ir4 101.6(8) . . ?
B11 B9 Ir4 59.3(5) . . ?
B8 B9 Ir3 101.7(8) . . ?
B7 B9 Ir3 59.9(6) . . ?
B11 B9 Ir3 58.5(6) . . ?
Ir4 B9 Ir3 93.0(5) . . ?
B8 B9 H9 121.2 . . ?
B7 B9 H9 121.3 . . ?
B11 B9 H9 116.7 . . ?
Ir4 B9 H9 129.6 . . ?
Ir3 B9 H9 129.8 . . ?
B7 B10 B8 56.6(8) . . ?
B7 B10 B12 113.7(9) . . ?
B8 B10 B12 113.1(9) . . ?
B7 B10 Ir4 100.7(7) . . ?
B8 B10 Ir4 59.4(6) . . ?
B12 B10 Ir4 59.3(6) . . ?
B7 B10 Ir3 59.7(6) . . ?
B8 B10 Ir3 100.6(7) . . ?
B12 B10 Ir3 59.8(5) . . ?
Ir4 B10 Ir3 93.6(4) . . ?
B7 B10 H10 121.9 . . ?
B8 B10 H10 122.3 . . ?
B12 B10 H10 116.1 . . ?
Ir4 B10 H10 129.7 . . ?
Ir3 B10 H10 129.4 . . ?
B9 B11 B12 98.7(8) . . ?
B9 B11 Ir3 72.3(6) . . ?
B12 B11 Ir3 63.5(6) . . ?
B9 B11 Ir4 71.7(6) . . ?
B12 B11 Ir4 62.6(5) . . ?
Ir3 B11 Ir4 107.4(6) . . ?
B9 B11 H11 126.3 . . ?
B12 B11 H11 135.1 . . ?
Ir3 B11 H11 125.8 . . ?
Ir4 B11 H11 126.5 . . ?
B10 B12 B11 100.4(9) . . ?
B10 B12 Ir4 73.0(6) . . ?
B11 B12 Ir4 63.8(6) . . ?
B10 B12 Ir3 72.7(6) . . ?
B11 B12 Ir3 62.8(6) . . ?
Ir4 B12 Ir3 107.8(6) . . ?
B10 B12 H12 125.1 . . ?
B11 B12 H12 134.5 . . ?
Ir4 B12 H12 125.6 . . ?
Ir3 B12 H12 126.3 . . ?
B11 Ir3 B7 91.7(5) . . ?
B11 Ir3 B12 53.7(5) . . ?
B7 Ir3 B12 91.1(5) . . ?
B11 Ir3 C24 101.1(5) . . ?
B7 Ir3 C24 141.8(5) . . ?
B12 Ir3 C24 125.4(5) . . ?
B11 Ir3 C23 112.7(6) . . ?
B7 Ir3 C23 155.6(6) . . ?
B12 Ir3 C23 102.7(5) . . ?
C24 Ir3 C23 36.8(5) . . ?
B11 Ir3 C22 147.9(6) . . ?
B7 Ir3 C22 119.0(6) . . ?
B12 Ir3 C22 112.5(6) . . ?
C24 Ir3 C22 61.2(5) . . ?
C23 Ir3 C22 37.0(5) . . ?
B11 Ir3 C25 121.9(5) . . ?
B7 Ir3 C25 107.0(5) . . ?
B12 Ir3 C25 161.8(5) . . ?
C24 Ir3 C25 36.5(4) . . ?
C23 Ir3 C25 61.1(5) . . ?
C22 Ir3 C25 60.7(5) . . ?
B11 Ir3 C21 157.6(5) . . ?
B7 Ir3 C21 96.3(5) . . ?
B12 Ir3 C21 146.5(5) . . ?
C24 Ir3 C21 60.5(5) . . ?
C23 Ir3 C21 61.3(5) . . ?
C22 Ir3 C21 36.8(5) . . ?
C25 Ir3 C21 35.7(4) . . ?
B11 Ir3 B10 79.8(5) . . ?
B7 Ir3 B10 47.4(5) . . ?
B12 Ir3 B10 47.6(5) . . ?
C24 Ir3 B10 170.3(5) . . ?
C23 Ir3 B10 133.9(5) . . ?
C22 Ir3 B10 113.3(5) . . ?
C25 Ir3 B10 149.9(5) . . ?
C21 Ir3 B10 120.7(4) . . ?
B11 Ir3 B9 49.2(5) . . ?
B7 Ir3 B9 46.1(5) . . ?
B12 Ir3 B9 79.5(5) . . ?
C24 Ir3 B9 123.0(5) . . ?
C23 Ir3 B9 155.8(5) . . ?
C22 Ir3 B9 162.8(5) . . ?
C25 Ir3 B9 111.5(5) . . ?
C21 Ir3 B9 127.8(5) . . ?
B10 Ir3 B9 64.9(5) . . ?
B12 Ir4 B8 91.4(5) . . ?
B12 Ir4 B11 53.5(5) . . ?
B8 Ir4 B11 91.3(5) . . ?
B12 Ir4 C34 102.8(5) . . ?
B8 Ir4 C34 142.9(6) . . ?
B11 Ir4 C34 124.7(5) . . ?
B12 Ir4 C35 120.1(5) . . ?
B8 Ir4 C35 148.0(5) . . ?
B11 Ir4 C35 102.8(5) . . ?
C34 Ir4 C35 41.0(5) . . ?
B12 Ir4 C33 121.0(5) . . ?
B8 Ir4 C33 108.3(5) . . ?
B11 Ir4 C33 160.1(5) . . ?
C34 Ir4 C33 35.4(4) . . ?
C35 Ir4 C33 61.9(5) . . ?
B12 Ir4 C31 156.3(5) . . ?
B8 Ir4 C31 111.7(5) . . ?
B11 Ir4 C31 118.0(5) . . ?
C34 Ir4 C31 62.1(5) . . ?
C35 Ir4 C31 36.5(4) . . ?
C33 Ir4 C31 58.1(5) . . ?
B12 Ir4 C32 153.8(5) . . ?
B8 Ir4 C32 95.6(5) . . ?
B11 Ir4 C32 151.0(5) . . ?
C34 Ir4 C32 58.0(5) . . ?
C35 Ir4 C32 58.9(5) . . ?
C33 Ir4 C32 33.1(4) . . ?
C31 Ir4 C32 33.9(4) . . ?
B12 Ir4 B10 47.6(5) . . ?
B8 Ir4 B10 47.5(5) . . ?
B11 Ir4 B10 79.2(4) . . ?
C34 Ir4 B10 124.2(5) . . ?
C35 Ir4 B10 163.0(5) . . ?
C33 Ir4 B10 111.6(5) . . ?
C31 Ir4 B10 155.7(4) . . ?
C32 Ir4 B10 125.3(4) . . ?
B12 Ir4 B9 79.7(5) . . ?
B8 Ir4 B9 46.0(5) . . ?
B11 Ir4 B9 49.0(5) . . ?
C34 Ir4 B9 169.7(5) . . ?
C35 Ir4 B9 129.1(5) . . ?
C33 Ir4 B9 150.4(5) . . ?
C31 Ir4 B9 112.0(5) . . ?
C32 Ir4 B9 122.6(5) . . ?
B10 Ir4 B9 64.8(5) . . ?

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
C5 C1 C2 C3 -1.3(15) . . . . ?
C6 C1 C2 C3 -176.8(12) . . . . ?
Ir1 C1 C2 C3 60.6(10) . . . . ?
C5 C1 C2 C7 178.3(14) . . . . ?
C6 C1 C2 C7 3(2) . . . . ?
Ir1 C1 C2 C7 -119.9(15) . . . . ?
C5 C1 C2 Ir1 -61.8(8) . . . . ?
C6 C1 C2 Ir1 122.6(13) . . . . ?
C1 C2 C3 C4 1.8(16) . . . . ?
C7 C2 C3 C4 -177.7(14) . . . . ?
Ir1 C2 C3 C4 63.3(10) . . . . ?
C1 C2 C3 C8 177.0(14) . . . . ?
C7 C2 C3 C8 -3(2) . . . . ?
Ir1 C2 C3 C8 -121.5(16) . . . . ?
C1 C2 C3 Ir1 -61.4(10) . . . . ?
C7 C2 C3 Ir1 119.0(15) . . . . ?
C2 C3 C4 C5 -1.7(16) . . . . ?
C8 C3 C4 C5 -177.1(14) . . . . ?
Ir1 C3 C4 C5 63.0(10) . . . . ?
C2 C3 C4 C9 176.6(13) . . . . ?
C8 C3 C4 C9 1(2) . . . . ?
Ir1 C3 C4 C9 -118.8(15) . . . . ?
C2 C3 C4 Ir1 -64.7(9) . . . . ?
C8 C3 C4 Ir1 120.0(15) . . . . ?
C3 C4 C5 C1 0.9(15) . . . . ?
C9 C4 C5 C1 -177.4(13) . . . . ?
Ir1 C4 C5 C1 64.2(8) . . . . ?
C3 C4 C5 C10 179.5(16) . . . . ?
C9 C4 C5 C10 1(3) . . . . ?
Ir1 C4 C5 C10 -117.2(18) . . . . ?
C3 C4 C5 Ir1 -63.3(10) . . . . ?
C9 C4 C5 Ir1 118.5(14) . . . . ?
C2 C1 C5 C4 0.2(14) . . . . ?
C6 C1 C5 C4 175.4(13) . . . . ?
Ir1 C1 C5 C4 -63.4(9) . . . . ?
C2 C1 C5 C10 -178.5(14) . . . . ?
C6 C1 C5 C10 -3(2) . . . . ?
Ir1 C1 C5 C10 117.8(15) . . . . ?
C2 C1 C5 Ir1 63.7(9) . . . . ?
C6 C1 C5 Ir1 -121.2(14) . . . . ?
C15 C11 C12 C13 2.1(14) . . . . ?
C17 C11 C12 C13 178.3(12) . . . . ?
Ir2 C11 C12 C13 -62.6(9) . . . . ?
C15 C11 C12 C18 -175.1(12) . . . . ?
C17 C11 C12 C18 1(2) . . . . ?
Ir2 C11 C12 C18 120.2(12) . . . . ?
C15 C11 C12 Ir2 64.8(9) . . . . ?
C17 C11 C12 Ir2 -119.0(13) . . . . ?
C11 C12 C13 C14 -2.9(13) . . . . ?
C18 C12 C13 C14 174.2(12) . . . . ?
Ir2 C12 C13 C14 -65.8(8) . . . . ?
C11 C12 C13 C19 -176.5(13) . . . . ?
C18 C12 C13 C19 1(2) . . . . ?
Ir2 C12 C13 C19 120.6(14) . . . . ?
C11 C12 C13 Ir2 62.9(8) . . . . ?
C18 C12 C13 Ir2 -120.0(13) . . . . ?
C12 C13 C14 C15 2.7(14) . . . . ?
C19 C13 C14 C15 175.8(15) . . . . ?
Ir2 C13 C14 C15 -61.9(9) . . . . ?
C12 C13 C14 C20 -174.3(12) . . . . ?
C19 C13 C14 C20 -1(2) . . . . ?
Ir2 C13 C14 C20 121.1(13) . . . . ?
C12 C13 C14 Ir2 64.6(8) . . . . ?
C19 C13 C14 Ir2 -122.3(16) . . . . ?
C12 C11 C15 C14 -0.4(14) . . . . ?
C17 C11 C15 C14 -176.5(13) . . . . ?
Ir2 C11 C15 C14 62.7(9) . . . . ?
C12 C11 C15 C16 176.9(12) . . . . ?
C17 C11 C15 C16 1(2) . . . . ?
Ir2 C11 C15 C16 -120.0(13) . . . . ?
C12 C11 C15 Ir2 -63.1(8) . . . . ?
C17 C11 C15 Ir2 120.8(13) . . . . ?
C13 C14 C15 C11 -1.5(15) . . . . ?
C20 C14 C15 C11 175.4(13) . . . . ?
Ir2 C14 C15 C11 -61.5(9) . . . . ?
C13 C14 C15 C16 -178.8(12) . . . . ?
C20 C14 C15 C16 -2(2) . . . . ?
Ir2 C14 C15 C16 121.2(13) . . . . ?
C13 C14 C15 Ir2 60.0(9) . . . . ?
C20 C14 C15 Ir2 -123.0(14) . . . . ?
B3 B1 B2 B6 -0.1(12) . . . . ?
Ir2 B1 B2 B6 67.2(8) . . . . ?
Ir1 B1 B2 B6 -65.2(8) . . . . ?
B3 B1 B2 Ir1 65.1(8) . . . . ?
Ir2 B1 B2 Ir1 132.4(8) . . . . ?
B3 B1 B2 Ir2 -67.3(8) . . . . ?
Ir1 B1 B2 Ir2 -132.4(8) . . . . ?
B2 B1 B3 B4 33.4(15) . . . . ?
Ir2 B1 B3 B4 -26.1(12) . . . . ?
Ir1 B1 B3 B4 91.9(12) . . . . ?
B2 B1 B3 B5 -29.8(15) . . . . ?
Ir2 B1 B3 B5 -89.2(13) . . . . ?
Ir1 B1 B3 B5 28.8(12) . . . . ?
B2 B1 B3 Ir1 -58.6(7) . . . . ?
Ir2 B1 B3 Ir1 -118.0(8) . . . . ?
B2 B1 B3 Ir2 59.4(7) . . . . ?
Ir1 B1 B3 Ir2 118.0(8) . . . . ?
B1 B3 B4 B5 -104.4(14) . . . . ?
Ir1 B3 B4 B5 -42.2(10) . . . . ?
Ir2 B3 B4 B5 -129.7(12) . . . . ?
B5 B3 B4 B6 55.5(11) . . . . ?
B1 B3 B4 B6 -49.0(14) . . . . ?
Ir1 B3 B4 B6 13.3(11) . . . . ?
Ir2 B3 B4 B6 -74.2(8) . . . . ?
B5 B3 B4 Ir2 129.7(12) . . . . ?
B1 B3 B4 Ir2 25.3(11) . . . . ?
Ir1 B3 B4 Ir2 87.5(7) . . . . ?
B3 B4 B5 B6 107.5(12) . . . . ?
Ir2 B4 B5 B6 53.3(13) . . . . ?
B6 B4 B5 B3 -107.5(12) . . . . ?
Ir2 B4 B5 B3 -54.2(13) . . . . ?
B3 B4 B5 Ir1 50.9(13) . . . . ?
B6 B4 B5 Ir1 -56.5(12) . . . . ?
Ir2 B4 B5 Ir1 -3(2) . . . . ?
B1 B3 B5 B4 103.7(14) . . . . ?
Ir1 B3 B5 B4 131.9(12) . . . . ?
Ir2 B3 B5 B4 43.5(10) . . . . ?
B4 B3 B5 B6 -58.5(12) . . . . ?
B1 B3 B5 B6 45.2(15) . . . . ?
Ir1 B3 B5 B6 73.4(9) . . . . ?
Ir2 B3 B5 B6 -15.1(11) . . . . ?
B4 B3 B5 Ir1 -131.9(12) . . . . ?
B1 B3 B5 Ir1 -28.2(12) . . . . ?
Ir2 B3 B5 Ir1 -88.4(7) . . . . ?
B3 B5 B6 B4 56.4(11) . . . . ?
Ir1 B5 B6 B4 127.8(12) . . . . ?
B4 B5 B6 B2 -101.6(14) . . . . ?
B3 B5 B6 B2 -45.2(15) . . . . ?
Ir1 B5 B6 B2 26.2(12) . . . . ?
B4 B5 B6 Ir1 -127.8(12) . . . . ?
B3 B5 B6 Ir1 -71.3(9) . . . . ?
B4 B5 B6 Ir2 -41.7(10) . . . . ?
B3 B5 B6 Ir2 14.7(11) . . . . ?
Ir1 B5 B6 Ir2 86.1(7) . . . . ?
B3 B4 B6 B5 -57.4(12) . . . . ?
Ir2 B4 B6 B5 -130.8(13) . . . . ?
B5 B4 B6 B2 105.3(14) . . . . ?
B3 B4 B6 B2 47.9(14) . . . . ?
Ir2 B4 B6 B2 -25.5(11) . . . . ?
B5 B4 B6 Ir1 44.5(11) . . . . ?
B3 B4 B6 Ir1 -12.9(10) . . . . ?
Ir2 B4 B6 Ir1 -86.3(7) . . . . ?
B5 B4 B6 Ir2 130.8(13) . . . . ?
B3 B4 B6 Ir2 73.4(8) . . . . ?
B1 B2 B6 B5 30.7(15) . . . . ?
Ir1 B2 B6 B5 -26.6(12) . . . . ?
Ir2 B2 B6 B5 88.4(13) . . . . ?
B1 B2 B6 B4 -31.7(14) . . . . ?
Ir1 B2 B6 B4 -89.0(12) . . . . ?
Ir2 B2 B6 B4 26.0(12) . . . . ?
B1 B2 B6 Ir1 57.3(7) . . . . ?
Ir2 B2 B6 Ir1 115.0(7) . . . . ?
B1 B2 B6 Ir2 -57.6(7) . . . . ?
Ir1 B2 B6 Ir2 -115.0(7) . . . . ?
C25 C21 C22 C23 1.8(14) . . . . ?
C27 C21 C22 C23 -176.6(12) . . . . ?
Ir3 C21 C22 C23 63.9(9) . . . . ?
C25 C21 C22 C28 177.2(12) . . . . ?
C27 C21 C22 C28 -1(2) . . . . ?
Ir3 C21 C22 C28 -120.6(13) . . . . ?
C25 C21 C22 Ir3 -62.2(9) . . . . ?
C27 C21 C22 Ir3 119.5(12) . . . . ?
C21 C22 C23 C24 -2.4(14) . . . . ?
C28 C22 C23 C24 -177.7(13) . . . . ?
Ir3 C22 C23 C24 62.8(9) . . . . ?
C21 C22 C23 C29 174.5(13) . . . . ?
C28 C22 C23 C29 -1(2) . . . . ?
Ir3 C22 C23 C29 -120.4(14) . . . . ?
C21 C22 C23 Ir3 -65.2(9) . . . . ?
C28 C22 C23 Ir3 119.6(14) . . . . ?
C22 C23 C24 C25 2.2(14) . . . . ?
C29 C23 C24 C25 -174.7(13) . . . . ?
Ir3 C23 C24 C25 64.9(9) . . . . ?
C22 C23 C24 C30 176.2(13) . . . . ?
C29 C23 C24 C30 -1(2) . . . . ?
Ir3 C23 C24 C30 -121.0(13) . . . . ?
C22 C23 C24 Ir3 -62.7(9) . . . . ?
C29 C23 C24 Ir3 120.4(14) . . . . ?
C22 C21 C25 C24 -0.4(14) . . . . ?
C27 C21 C25 C24 177.9(12) . . . . ?
Ir3 C21 C25 C24 -61.0(9) . . . . ?
C22 C21 C25 C26 -178.1(13) . . . . ?
C27 C21 C25 C26 0(2) . . . . ?
Ir3 C21 C25 C26 121.3(13) . . . . ?
C22 C21 C25 Ir3 60.6(8) . . . . ?
C27 C21 C25 Ir3 -121.0(12) . . . . ?
C23 C24 C25 C21 -1.1(14) . . . . ?
C30 C24 C25 C21 -175.2(12) . . . . ?
Ir3 C24 C25 C21 62.7(8) . . . . ?
C23 C24 C25 C26 176.6(13) . . . . ?
C30 C24 C25 C26 3(2) . . . . ?
Ir3 C24 C25 C26 -119.6(13) . . . . ?
C23 C24 C25 Ir3 -63.8(9) . . . . ?
C30 C24 C25 Ir3 122.1(13) . . . . ?
C35 C31 C32 C33 2.3(17) . . . . ?
C36 C31 C32 C33 177.3(15) . . . . ?
Ir4 C31 C32 C33 -59.9(12) . . . . ?
C35 C31 C32 C37 -176.1(13) . . . . ?
C36 C31 C32 C37 -1(2) . . . . ?
Ir4 C31 C32 C37 121.8(14) . . . . ?
C35 C31 C32 Ir4 62.1(9) . . . . ?
C36 C31 C32 Ir4 -122.8(15) . . . . ?
C31 C32 C33 C34 -2.3(19) . . . . ?
C37 C32 C33 C34 176.1(14) . . . . ?
Ir4 C32 C33 C34 -61.7(11) . . . . ?
C31 C32 C33 C38 -179.8(15) . . . . ?
C37 C32 C33 C38 -1(3) . . . . ?
Ir4 C32 C33 C38 120.7(17) . . . . ?
C31 C32 C33 Ir4 59.5(11) . . . . ?
C37 C32 C33 Ir4 -122.2(15) . . . . ?
C32 C33 C34 C35 1.3(16) . . . . ?
C38 C33 C34 C35 179.0(14) . . . . ?
Ir4 C33 C34 C35 -63.3(8) . . . . ?
C32 C33 C34 C39 -176.4(17) . . . . ?
C38 C33 C34 C39 1(3) . . . . ?
Ir4 C33 C34 C39 119.0(19) . . . . ?
C32 C33 C34 Ir4 64.6(12) . . . . ?
C38 C33 C34 Ir4 -117.7(15) . . . . ?
C32 C31 C35 C34 -1.3(14) . . . . ?
C36 C31 C35 C34 -176.6(14) . . . . ?
Ir4 C31 C35 C34 63.9(7) . . . . ?
C32 C31 C35 C40 176.5(17) . . . . ?
C36 C31 C35 C40 1(3) . . . . ?
Ir4 C31 C35 C40 -118.3(18) . . . . ?
C32 C31 C35 Ir4 -65.2(10) . . . . ?
C36 C31 C35 Ir4 119.5(14) . . . . ?
C33 C34 C35 C31 0.0(13) . . . . ?
C39 C34 C35 C31 178.1(14) . . . . ?
Ir4 C34 C35 C31 -66.7(8) . . . . ?
C33 C34 C35 C40 -178.1(15) . . . . ?
C39 C34 C35 C40 0(2) . . . . ?
Ir4 C34 C35 C40 115.2(15) . . . . ?
C33 C34 C35 Ir4 66.8(9) . . . . ?
C39 C34 C35 Ir4 -115.2(14) . . . . ?
B10 B7 B8 B9 -107.2(9) . . . . ?
Ir3 B7 B8 B9 -54.0(9) . . . . ?
B9 B7 B8 B10 107.2(9) . . . . ?
Ir3 B7 B8 B10 53.2(8) . . . . ?
B9 B7 B8 Ir4 54.3(9) . . . . ?
B10 B7 B8 Ir4 -52.9(9) . . . . ?
Ir3 B7 B8 Ir4 0.3(13) . . . . ?
B10 B8 B9 B7 -57.1(8) . . . . ?
Ir4 B8 B9 B7 -129.5(8) . . . . ?
B7 B8 B9 B11 103.5(11) . . . . ?
B10 B8 B9 B11 46.3(10) . . . . ?
Ir4 B8 B9 B11 -26.1(8) . . . . ?
B7 B8 B9 Ir4 129.5(8) . . . . ?
B10 B8 B9 Ir4 72.4(6) . . . . ?
B7 B8 B9 Ir3 42.9(7) . . . . ?
B10 B8 B9 Ir3 -14.2(8) . . . . ?
Ir4 B8 B9 Ir3 -86.6(5) . . . . ?
B10 B7 B9 B8 57.3(8) . . . . ?
Ir3 B7 B9 B8 129.6(8) . . . . ?
B8 B7 B9 B11 -104.2(10) . . . . ?
B10 B7 B9 B11 -46.9(10) . . . . ?
Ir3 B7 B9 B11 25.4(8) . . . . ?
B8 B7 B9 Ir4 -42.8(7) . . . . ?
B10 B7 B9 Ir4 14.5(8) . . . . ?
Ir3 B7 B9 Ir4 86.7(5) . . . . ?
B8 B7 B9 Ir3 -129.6(8) . . . . ?
B10 B7 B9 Ir3 -72.2(6) . . . . ?
B9 B7 B10 B8 -56.5(8) . . . . ?
Ir3 B7 B10 B8 -129.8(8) . . . . ?
B8 B7 B10 B12 103.0(11) . . . . ?
B9 B7 B10 B12 46.5(11) . . . . ?
Ir3 B7 B10 B12 -26.8(8) . . . . ?
B8 B7 B10 Ir4 41.9(7) . . . . ?
B9 B7 B10 Ir4 -14.5(8) . . . . ?
Ir3 B7 B10 Ir4 -87.9(5) . . . . ?
B8 B7 B10 Ir3 129.8(8) . . . . ?
B9 B7 B10 Ir3 73.4(7) . . . . ?
B9 B8 B10 B7 56.7(8) . . . . ?
Ir4 B8 B10 B7 130.3(8) . . . . ?
B7 B8 B10 B12 -104.0(10) . . . . ?
B9 B8 B10 B12 -47.3(10) . . . . ?
Ir4 B8 B10 B12 26.3(8) . . . . ?
B7 B8 B10 Ir4 -130.3(8) . . . . ?
B9 B8 B10 Ir4 -73.6(6) . . . . ?
B7 B8 B10 Ir3 -42.5(7) . . . . ?
B9 B8 B10 Ir3 14.2(8) . . . . ?
Ir4 B8 B10 Ir3 87.8(5) . . . . ?
B8 B9 B11 B12 -31.1(11) . . . . ?
B7 B9 B11 B12 32.8(11) . . . . ?
Ir4 B9 B11 B12 -57.3(6) . . . . ?
Ir3 B9 B11 B12 58.5(6) . . . . ?
B8 B9 B11 Ir3 -89.6(9) . . . . ?
B7 B9 B11 Ir3 -25.7(8) . . . . ?
Ir4 B9 B11 Ir3 -115.8(5) . . . . ?
B8 B9 B11 Ir4 26.2(8) . . . . ?
B7 B9 B11 Ir4 90.1(9) . . . . ?
Ir3 B9 B11 Ir4 115.8(5) . . . . ?
B7 B10 B12 B11 -30.2(11) . . . . ?
B8 B10 B12 B11 32.0(11) . . . . ?
Ir4 B10 B12 B11 58.4(6) . . . . ?
Ir3 B10 B12 B11 -57.0(6) . . . . ?
B7 B10 B12 Ir4 -88.6(9) . . . . ?
B8 B10 B12 Ir4 -26.4(8) . . . . ?
Ir3 B10 B12 Ir4 -115.4(5) . . . . ?
B7 B10 B12 Ir3 26.8(8) . . . . ?
B8 B10 B12 Ir3 89.0(8) . . . . ?
Ir4 B10 B12 Ir3 115.4(5) . . . . ?
B9 B11 B12 B10 -1.0(9) . . . . ?
Ir3 B11 B12 B10 64.2(6) . . . . ?
Ir4 B11 B12 B10 -65.1(6) . . . . ?
B9 B11 B12 Ir4 64.2(6) . . . . ?
Ir3 B11 B12 Ir4 129.4(5) . . . . ?
B9 B11 B12 Ir3 -65.2(6) . . . . ?
Ir4 B11 B12 Ir3 -129.4(5) . . . . ?

_refine_diff_density_max         2.024
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.178



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IRRED
_audit_block_doi                 10.5517/cc1jzb1w
_database_code_depnum_ccdc_archive 'CCDC 1429318'
_audit_update_record             
;
2015-10-03 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H37 B7 Ir2'
_chemical_formula_weight         737.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1768(2)
_cell_length_b                   9.2116(2)
_cell_length_c                   16.3496(4)
_cell_angle_alpha                99.3790(10)
_cell_angle_beta                 101.7600(10)
_cell_angle_gamma                102.7410(10)
_cell_volume                     1288.09(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6578
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.6

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.325
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffrctometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17477
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.303
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4514
_reflns_number_gt                3757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+3.2428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4514
_refine_ls_number_parameters     353
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
C1 C 0.4905(13) 0.4510(15) 0.1259(7) 0.094(4) Uani 1 1 d . U . . .
C2 C 0.3570(18) 0.4765(15) 0.0709(8) 0.099(4) Uani 1 1 d . U . . .
C3 C 0.2606(12) 0.3298(16) 0.0319(7) 0.082(3) Uani 1 1 d . U . . .
C4 C 0.3340(13) 0.2276(12) 0.0585(7) 0.082(3) Uani 1 1 d . U . . .
C5 C 0.4705(11) 0.2930(12) 0.1133(7) 0.072(3) Uani 1 1 d . U . . .
C6 C 0.631(2) 0.573(2) 0.1785(12) 0.224(11) Uani 1 1 d . U . . .
H6A H 0.6144 0.6713 0.1763 0.336 Uiso 1 1 calc R U . . .
H6B H 0.6513 0.5613 0.2367 0.336 Uiso 1 1 calc R U . . .
H6C H 0.7184 0.5630 0.1560 0.336 Uiso 1 1 calc R U . . .
C7 C 0.325(3) 0.6238(19) 0.0579(13) 0.198(9) Uani 1 1 d . U . . .
H7A H 0.4092 0.7069 0.0920 0.297 Uiso 1 1 calc R U . . .
H7B H 0.3119 0.6276 -0.0014 0.297 Uiso 1 1 calc R U . . .
H7C H 0.2318 0.6319 0.0746 0.297 Uiso 1 1 calc R U . . .
C8 C 0.1069(16) 0.281(3) -0.0337(10) 0.170(7) Uani 1 1 d . U . . .
H8A H 0.0735 0.3694 -0.0442 0.256 Uiso 1 1 calc R U . . .
H8B H 0.1176 0.2250 -0.0861 0.256 Uiso 1 1 calc R U . . .
H8C H 0.0319 0.2173 -0.0126 0.256 Uiso 1 1 calc R U . . .
C9 C 0.274(2) 0.0505(16) 0.0253(11) 0.185(8) Uani 1 1 d . U . . .
H9A H 0.1736 0.0259 -0.0135 0.278 Uiso 1 1 calc R U . . .
H9B H 0.3439 0.0141 -0.0039 0.278 Uiso 1 1 calc R U . . .
H9C H 0.2669 0.0028 0.0729 0.278 Uiso 1 1 calc R U . . .
C10 C 0.5818(19) 0.209(2) 0.1516(11) 0.171(7) Uani 1 1 d . U . . .
H10A H 0.6720 0.2816 0.1891 0.257 Uiso 1 1 calc R U . . .
H10B H 0.5334 0.1427 0.1834 0.257 Uiso 1 1 calc R U . . .
H10C H 0.6110 0.1502 0.1067 0.257 Uiso 1 1 calc R U . . .
C11 C -0.179(3) 0.199(3) 0.4102(16) 0.136(8) Uani 0.494(8) 1 d D U P A 1
H11A H -0.2608 0.1393 0.3621 0.204 Uiso 0.494(8) 1 calc R U P A 1
H11B H -0.2077 0.1850 0.4623 0.204 Uiso 0.494(8) 1 calc R U P A 1
H11C H -0.1612 0.3049 0.4079 0.204 Uiso 0.494(8) 1 calc R U P A 1
C12 C -0.032(2) 0.148(3) 0.4077(16) 0.071(5) Uani 0.494(8) 1 d D U P A 1
C13 C 0.108(2) 0.2167(18) 0.4710(11) 0.051(4) Uani 0.494(8) 1 d D U P A 1
C14 C 0.2246(18) 0.143(2) 0.4582(12) 0.055(4) Uani 0.494(8) 1 d D U P A 1
C15 C 0.160(3) 0.020(2) 0.3863(14) 0.068(4) Uani 0.494(8) 1 d D U P A 1
C16 C 0.004(3) 0.022(3) 0.3617(15) 0.074(5) Uani 0.494(8) 1 d D U P A 1
C17 C 0.143(3) 0.350(2) 0.5488(13) 0.112(7) Uani 0.494(8) 1 d D U P A 1
H17A H 0.2488 0.3701 0.5799 0.168 Uiso 0.494(8) 1 calc R U P A 1
H17B H 0.1260 0.4389 0.5295 0.168 Uiso 0.494(8) 1 calc R U P A 1
H17C H 0.0767 0.3228 0.5854 0.168 Uiso 0.494(8) 1 calc R U P A 1
C18 C 0.393(2) 0.175(3) 0.5071(16) 0.139(9) Uani 0.494(8) 1 d D U P A 1
H18A H 0.4173 0.2615 0.5537 0.209 Uiso 0.494(8) 1 calc R U P A 1
H18B H 0.4083 0.0874 0.5291 0.209 Uiso 0.494(8) 1 calc R U P A 1
H18C H 0.4584 0.1954 0.4693 0.209 Uiso 0.494(8) 1 calc R U P A 1
C19 C 0.225(3) -0.104(3) 0.3465(17) 0.140(8) Uani 0.494(8) 1 d D U P A 1
H19A H 0.3334 -0.0818 0.3729 0.210 Uiso 0.494(8) 1 calc R U P A 1
H19B H 0.1731 -0.2005 0.3552 0.210 Uiso 0.494(8) 1 calc R U P A 1
H19C H 0.2103 -0.1079 0.2863 0.210 Uiso 0.494(8) 1 calc R U P A 1
C20 C -0.126(3) -0.087(3) 0.2887(18) 0.165(10) Uani 0.494(8) 1 d D U P A 1
H20A H -0.2197 -0.0568 0.2878 0.247 Uiso 0.494(8) 1 calc R U P A 1
H20B H -0.0989 -0.0816 0.2352 0.247 Uiso 0.494(8) 1 calc R U P A 1
H20C H -0.1393 -0.1889 0.2972 0.247 Uiso 0.494(8) 1 calc R U P A 1
C11' C -0.083(3) 0.279(3) 0.4781(15) 0.124(8) Uani 0.506(8) 1 d D U P A 2
H11D H -0.1868 0.2531 0.4440 0.186 Uiso 0.506(8) 1 calc R U P A 2
H11E H -0.0825 0.2641 0.5347 0.186 Uiso 0.506(8) 1 calc R U P A 2
H11F H -0.0342 0.3843 0.4810 0.186 Uiso 0.506(8) 1 calc R U P A 2
C12' C 0.006(3) 0.179(2) 0.4377(13) 0.065(4) Uani 0.506(8) 1 d D U P A 2
C13' C 0.162(3) 0.186(3) 0.4704(14) 0.074(5) Uani 0.506(8) 1 d D U P A 2
C14' C 0.196(2) 0.065(3) 0.4190(15) 0.072(4) Uani 0.506(8) 1 d D U P A 2
C15' C 0.064(2) -0.0123(16) 0.3525(11) 0.047(3) Uani 0.506(8) 1 d D U P A 2
C16' C -0.0556(16) 0.0592(17) 0.3635(10) 0.045(3) Uani 0.506(8) 1 d D U P A 2
C17' C 0.275(3) 0.294(3) 0.5475(17) 0.165(10) Uani 0.506(8) 1 d D U P A 2
H17D H 0.3737 0.2712 0.5539 0.248 Uiso 0.506(8) 1 calc R U P A 2
H17E H 0.2864 0.3969 0.5400 0.248 Uiso 0.506(8) 1 calc R U P A 2
H17F H 0.2386 0.2836 0.5976 0.248 Uiso 0.506(8) 1 calc R U P A 2
C18' C 0.349(3) 0.024(3) 0.4247(17) 0.157(9) Uani 0.506(8) 1 d D U P A 2
H18D H 0.4246 0.0889 0.4739 0.236 Uiso 0.506(8) 1 calc R U P A 2
H18E H 0.3354 -0.0806 0.4297 0.236 Uiso 0.506(8) 1 calc R U P A 2
H18F H 0.3832 0.0363 0.3740 0.236 Uiso 0.506(8) 1 calc R U P A 2
C19' C 0.040(3) -0.152(2) 0.2802(14) 0.119(7) Uani 0.506(8) 1 d D U P A 2
H19D H -0.0636 -0.1775 0.2451 0.178 Uiso 0.506(8) 1 calc R U P A 2
H19E H 0.1116 -0.1284 0.2459 0.178 Uiso 0.506(8) 1 calc R U P A 2
H19F H 0.0564 -0.2368 0.3045 0.178 Uiso 0.506(8) 1 calc R U P A 2
C20' C -0.224(2) 0.011(2) 0.3102(15) 0.124(8) Uani 0.506(8) 1 d D U P A 2
H20D H -0.2370 -0.0728 0.2634 0.187 Uiso 0.506(8) 1 calc R U P A 2
H20E H -0.2913 -0.0207 0.3457 0.187 Uiso 0.506(8) 1 calc R U P A 2
H20F H -0.2492 0.0950 0.2883 0.187 Uiso 0.506(8) 1 calc R U P A 2
B1 B 0.2338(12) 0.1896(10) 0.2380(6) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.2534 0.0772 0.2177 0.067 Uiso 1 1 calc R U . . .
B2 B 0.0655(10) 0.2662(12) 0.2068(6) 0.059(2) Uani 1 1 d . . . . .
H2 H -0.0399 0.1935 0.1604 0.070 Uiso 1 1 calc R U . . .
B3 B 0.3574(11) 0.3668(11) 0.3148(6) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.4749 0.3707 0.3491 0.069 Uiso 1 1 calc R U . . .
B4 B 0.1257(13) 0.4615(13) 0.2118(7) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.0724 0.5385 0.1784 0.082 Uiso 1 1 calc R U . . .
B5 B 0.0586(15) 0.4071(14) 0.2919(8) 0.078(3) Uani 1 1 d . . . . .
H5 H -0.0342 0.4544 0.3087 0.094 Uiso 1 1 calc R U . . .
B6 B 0.2481(16) 0.4673(12) 0.3639(9) 0.090(4) Uani 1 1 d . . . . .
H6 H 0.2745 0.5482 0.4257 0.108 Uiso 1 1 calc R U . . .
B7 B 0.3107(16) 0.5264(11) 0.2836(7) 0.080(3) Uani 1 1 d . . . . .
H7 H 0.3730 0.6476 0.2966 0.096 Uiso 1 1 calc R U . . .
Ir1 Ir 0.29082(3) 0.35902(3) 0.17376(2) 0.04574(11) Uani 1 1 d . . . . .
Ir2 Ir 0.14219(3) 0.23216(3) 0.33977(2) 0.04851(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C5 1.401(16) . ?
C1 C2 1.453(19) . ?
C1 C6 1.504(17) . ?
C1 Ir1 2.192(9) . ?
C2 C3 1.406(17) . ?
C2 C7 1.491(18) . ?
C2 Ir1 2.256(10) . ?
C3 C4 1.351(16) . ?
C3 C8 1.513(17) . ?
C3 Ir1 2.242(10) . ?
C4 C5 1.329(14) . ?
C4 C9 1.566(16) . ?
C4 Ir1 2.225(9) . ?
C5 C10 1.509(17) . ?
C5 Ir1 2.231(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.531(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.414(17) . ?
C12 C16 1.420(18) . ?
C12 Ir2 2.20(2) . ?
C13 C14 1.422(15) . ?
C13 C17 1.539(17) . ?
C13 Ir2 2.254(19) . ?
C14 C15 1.415(17) . ?
C14 C18 1.525(17) . ?
C14 Ir2 2.279(17) . ?
C15 C16 1.411(18) . ?
C15 C19 1.519(17) . ?
C15 Ir2 2.23(2) . ?
C16 C20 1.529(18) . ?
C16 Ir2 2.20(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11' C12' 1.517(17) . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' C13' 1.408(17) . ?
C12' C16' 1.421(16) . ?
C12' Ir2 2.27(2) . ?
C13' C14' 1.410(18) . ?
C13' C17' 1.503(18) . ?
C13' Ir2 2.23(2) . ?
C14' C15' 1.410(17) . ?
C14' C18' 1.523(18) . ?
C14' Ir2 2.24(2) . ?
C15' C16' 1.426(15) . ?
C15' C19' 1.540(16) . ?
C15' Ir2 2.265(15) . ?
C16' C20' 1.539(17) . ?
C16' Ir2 2.279(15) . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
B1 B2 1.849(14) . ?
B1 B3 1.861(13) . ?
B1 Ir2 2.033(9) . ?
B1 Ir1 2.051(10) . ?
B1 H1 1.1000 . ?
B2 B4 1.745(15) . ?
B2 B5 1.763(15) . ?
B2 Ir2 2.239(10) . ?
B2 Ir1 2.264(9) . ?
B2 H2 1.1000 . ?
B3 B6 1.733(15) . ?
B3 B7 1.743(15) . ?
B3 Ir2 2.240(10) . ?
B3 Ir1 2.246(10) . ?
B3 H3 1.1000 . ?
B4 B5 1.659(15) . ?
B4 B7 1.769(17) . ?
B4 Ir1 2.097(9) . ?
B4 H4 1.1000 . ?
B5 B6 1.801(19) . ?
B5 Ir2 2.123(10) . ?
B5 H5 1.1000 . ?
B6 B7 1.659(17) . ?
B6 Ir2 2.105(11) . ?
B6 H6 1.1000 . ?
B7 Ir1 2.115(10) . ?
B7 H7 1.1000 . ?

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
C5 C1 C2 107.3(10) . . ?
C5 C1 C6 126.6(17) . . ?
C2 C1 C6 125.7(17) . . ?
C5 C1 Ir1 73.1(5) . . ?
C2 C1 Ir1 73.3(6) . . ?
C6 C1 Ir1 124.4(8) . . ?
C3 C2 C1 104.9(10) . . ?
C3 C2 C7 126.3(16) . . ?
C1 C2 C7 128.8(16) . . ?
C3 C2 Ir1 71.3(6) . . ?
C1 C2 Ir1 68.6(6) . . ?
C7 C2 Ir1 123.8(8) . . ?
C4 C3 C2 107.8(10) . . ?
C4 C3 C8 121.9(14) . . ?
C2 C3 C8 130.2(15) . . ?
C4 C3 Ir1 71.7(6) . . ?
C2 C3 Ir1 72.3(6) . . ?
C8 C3 Ir1 125.0(8) . . ?
C5 C4 C3 112.8(10) . . ?
C5 C4 C9 122.1(13) . . ?
C3 C4 C9 124.9(13) . . ?
C5 C4 Ir1 72.9(6) . . ?
C3 C4 Ir1 73.1(6) . . ?
C9 C4 Ir1 125.0(8) . . ?
C4 C5 C1 107.1(10) . . ?
C4 C5 C10 125.3(13) . . ?
C1 C5 C10 127.7(13) . . ?
C4 C5 Ir1 72.4(5) . . ?
C1 C5 Ir1 70.0(5) . . ?
C10 C5 Ir1 124.0(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 101.8(16) . . ?
C13 C12 C11 122(2) . . ?
C16 C12 C11 135(2) . . ?
C13 C12 Ir2 73.6(12) . . ?
C16 C12 Ir2 71.1(13) . . ?
C11 C12 Ir2 126.8(18) . . ?
C12 C13 C14 111.5(15) . . ?
C12 C13 C17 129.1(19) . . ?
C14 C13 C17 119.3(18) . . ?
C12 C13 Ir2 69.4(12) . . ?
C14 C13 Ir2 72.7(11) . . ?
C17 C13 Ir2 127.0(14) . . ?
C15 C14 C13 107.9(14) . . ?
C15 C14 C18 120.5(19) . . ?
C13 C14 C18 131.6(19) . . ?
C15 C14 Ir2 70.0(11) . . ?
C13 C14 Ir2 70.7(10) . . ?
C18 C14 Ir2 124.9(15) . . ?
C16 C15 C14 104.2(15) . . ?
C16 C15 C19 124(2) . . ?
C14 C15 C19 132(2) . . ?
C16 C15 Ir2 70.1(12) . . ?
C14 C15 Ir2 73.5(10) . . ?
C19 C15 Ir2 126.0(17) . . ?
C15 C16 C12 114.1(16) . . ?
C15 C16 C20 129(2) . . ?
C12 C16 C20 117(2) . . ?
C15 C16 Ir2 72.8(12) . . ?
C12 C16 Ir2 71.2(14) . . ?
C20 C16 Ir2 120.0(18) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12' C11' H11D 109.5 . . ?
C12' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C12' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C13' C12' C16' 108.9(15) . . ?
C13' C12' C11' 125(2) . . ?
C16' C12' C11' 126.0(19) . . ?
C13' C12' Ir2 69.9(13) . . ?
C16' C12' Ir2 72.1(10) . . ?
C11' C12' Ir2 126.1(16) . . ?
C12' C13' C14' 107.2(16) . . ?
C12' C13' C17' 128(2) . . ?
C14' C13' C17' 124(2) . . ?
C12' C13' Ir2 73.6(13) . . ?
C14' C13' Ir2 72.0(13) . . ?
C17' C13' Ir2 121.6(19) . . ?
C15' C14' C13' 109.1(16) . . ?
C15' C14' C18' 122(2) . . ?
C13' C14' C18' 129(2) . . ?
C15' C14' Ir2 72.8(11) . . ?
C13' C14' Ir2 71.1(13) . . ?
C18' C14' Ir2 118.9(16) . . ?
C14' C15' C16' 107.5(14) . . ?
C14' C15' C19' 129.8(19) . . ?
C16' C15' C19' 122.6(16) . . ?
C14' C15' Ir2 70.7(11) . . ?
C16' C15' Ir2 72.3(8) . . ?
C19' C15' Ir2 123.8(13) . . ?
C12' C16' C15' 107.1(14) . . ?
C12' C16' C20' 125.3(17) . . ?
C15' C16' C20' 127.4(16) . . ?
C12' C16' Ir2 71.6(11) . . ?
C15' C16' Ir2 71.2(9) . . ?
C20' C16' Ir2 126.0(13) . . ?
C13' C17' H17D 109.5 . . ?
C13' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C13' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C14' C18' H18D 109.5 . . ?
C14' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C14' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C15' C19' H19D 109.5 . . ?
C15' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C15' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C16' C20' H20D 109.5 . . ?
C16' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C16' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
B2 B1 B3 95.9(6) . . ?
B2 B1 Ir2 70.3(4) . . ?
B3 B1 Ir2 70.1(4) . . ?
B2 B1 Ir1 70.8(4) . . ?
B3 B1 Ir1 69.9(5) . . ?
Ir2 B1 Ir1 119.4(4) . . ?
B2 B1 H1 131.7 . . ?
B3 B1 H1 132.3 . . ?
Ir2 B1 H1 120.4 . . ?
Ir1 B1 H1 120.2 . . ?
B4 B2 B5 56.5(6) . . ?
B4 B2 B1 110.4(7) . . ?
B5 B2 B1 110.4(7) . . ?
B4 B2 Ir2 106.8(6) . . ?
B5 B2 Ir2 62.8(5) . . ?
B1 B2 Ir2 58.7(4) . . ?
B4 B2 Ir1 61.5(4) . . ?
B5 B2 Ir1 104.9(6) . . ?
B1 B2 Ir1 58.8(4) . . ?
Ir2 B2 Ir1 103.1(4) . . ?
B4 B2 H2 121.5 . . ?
B5 B2 H2 121.8 . . ?
B1 B2 H2 120.2 . . ?
Ir2 B2 H2 123.2 . . ?
Ir1 B2 H2 124.6 . . ?
B6 B3 B7 57.0(7) . . ?
B6 B3 B1 111.5(7) . . ?
B7 B3 B1 110.2(7) . . ?
B6 B3 Ir2 62.4(5) . . ?
B7 B3 Ir2 105.3(7) . . ?
B1 B3 Ir2 58.6(4) . . ?
B6 B3 Ir1 108.1(7) . . ?
B7 B3 Ir1 62.5(5) . . ?
B1 B3 Ir1 59.0(4) . . ?
Ir2 B3 Ir1 103.6(4) . . ?
B6 B3 H3 120.3 . . ?
B7 B3 H3 121.9 . . ?
B1 B3 H3 120.1 . . ?
Ir2 B3 H3 124.2 . . ?
Ir1 B3 H3 122.8 . . ?
B5 B4 B2 62.3(6) . . ?
B5 B4 B7 87.6(8) . . ?
B2 B4 B7 106.0(7) . . ?
B5 B4 Ir1 116.8(6) . . ?
B2 B4 Ir1 71.6(5) . . ?
B7 B4 Ir1 65.7(5) . . ?
B5 B4 H4 118.1 . . ?
B2 B4 H4 132.2 . . ?
B7 B4 H4 121.7 . . ?
Ir1 B4 H4 124.8 . . ?
B4 B5 B2 61.2(6) . . ?
B4 B5 B6 92.3(9) . . ?
B2 B5 B6 106.6(7) . . ?
B4 B5 Ir2 115.7(6) . . ?
B2 B5 Ir2 69.7(5) . . ?
B6 B5 Ir2 64.2(5) . . ?
B4 B5 H5 116.7 . . ?
B2 B5 H5 133.6 . . ?
B6 B5 H5 119.7 . . ?
Ir2 B5 H5 127.1 . . ?
B7 B6 B3 61.8(7) . . ?
B7 B6 B5 86.5(9) . . ?
B3 B6 B5 105.1(8) . . ?
B7 B6 Ir2 114.9(7) . . ?
B3 B6 Ir2 70.7(5) . . ?
B5 B6 Ir2 65.3(5) . . ?
B7 B6 H6 119.2 . . ?
B3 B6 H6 132.6 . . ?
B5 B6 H6 122.3 . . ?
Ir2 B6 H6 125.6 . . ?
B6 B7 B3 61.2(7) . . ?
B6 B7 B4 93.5(9) . . ?
B3 B7 B4 106.9(7) . . ?
B6 B7 Ir1 117.5(7) . . ?
B3 B7 Ir1 70.5(5) . . ?
B4 B7 Ir1 64.6(5) . . ?
B6 B7 H7 115.8 . . ?
B3 B7 H7 133.8 . . ?
B4 B7 H7 119.2 . . ?
Ir1 B7 H7 126.1 . . ?
B1 Ir1 B4 90.7(4) . . ?
B1 Ir1 B7 90.4(4) . . ?
B4 Ir1 B7 49.7(5) . . ?
B1 Ir1 C1 135.3(5) . . ?
B4 Ir1 C1 130.8(5) . . ?
B7 Ir1 C1 103.9(4) . . ?
B1 Ir1 C4 100.8(4) . . ?
B4 Ir1 C4 140.9(5) . . ?
B7 Ir1 C4 163.5(5) . . ?
C1 Ir1 C4 59.6(4) . . ?
B1 Ir1 C5 103.4(4) . . ?
B4 Ir1 C5 165.7(4) . . ?
B7 Ir1 C5 130.9(5) . . ?
C1 Ir1 C5 36.9(4) . . ?
C4 Ir1 C5 34.7(4) . . ?
B1 Ir1 C3 126.4(4) . . ?
B4 Ir1 C3 109.9(4) . . ?
B7 Ir1 C3 140.8(5) . . ?
C1 Ir1 C3 61.5(4) . . ?
C4 Ir1 C3 35.2(4) . . ?
C5 Ir1 C3 59.9(4) . . ?
B1 Ir1 B3 51.1(4) . . ?
B4 Ir1 B3 80.9(4) . . ?
B7 Ir1 B3 47.0(4) . . ?
C1 Ir1 B3 112.0(4) . . ?
C4 Ir1 B3 134.6(4) . . ?
C5 Ir1 B3 109.5(4) . . ?
C3 Ir1 B3 169.2(4) . . ?
B1 Ir1 C2 160.4(4) . . ?
B4 Ir1 C2 104.1(4) . . ?
B7 Ir1 C2 108.9(5) . . ?
C1 Ir1 C2 38.1(5) . . ?
C4 Ir1 C2 59.6(4) . . ?
C5 Ir1 C2 61.7(4) . . ?
C3 Ir1 C2 36.4(4) . . ?
B3 Ir1 C2 143.0(5) . . ?
B1 Ir1 B2 50.4(4) . . ?
B4 Ir1 B2 47.0(4) . . ?
B7 Ir1 B2 79.6(5) . . ?
C1 Ir1 B2 172.5(4) . . ?
C4 Ir1 B2 116.9(4) . . ?
C5 Ir1 B2 143.7(4) . . ?
C3 Ir1 B2 111.6(4) . . ?
B3 Ir1 B2 75.3(4) . . ?
C2 Ir1 B2 134.6(5) . . ?
B1 Ir2 B6 91.8(4) . . ?
B1 Ir2 B5 91.0(4) . . ?
B6 Ir2 B5 50.4(6) . . ?
B1 Ir2 C16 111.7(7) . . ?
B6 Ir2 C16 156.5(7) . . ?
B5 Ir2 C16 126.8(8) . . ?
B1 Ir2 C12 147.1(7) . . ?
B6 Ir2 C12 119.7(7) . . ?
B5 Ir2 C12 101.4(7) . . ?
C16 Ir2 C12 37.7(5) . . ?
B1 Ir2 C13' 139.1(7) . . ?
B6 Ir2 C13' 103.1(7) . . ?
B5 Ir2 C13' 127.7(7) . . ?
B1 Ir2 C15 96.9(6) . . ?
B6 Ir2 C15 142.7(8) . . ?
B5 Ir2 C15 163.9(7) . . ?
C16 Ir2 C15 37.1(5) . . ?
C12 Ir2 C15 64.8(8) . . ?
B1 Ir2 C14' 105.3(7) . . ?
B6 Ir2 C14' 128.0(7) . . ?
B5 Ir2 C14' 163.7(7) . . ?
C13' Ir2 C14' 36.8(5) . . ?
B1 Ir2 B2 51.0(4) . . ?
B6 Ir2 B2 82.2(5) . . ?
B5 Ir2 B2 47.6(4) . . ?
C16 Ir2 B2 113.0(6) . . ?
C12 Ir2 B2 119.4(6) . . ?
C13' Ir2 B2 167.2(6) . . ?
C15 Ir2 B2 130.4(6) . . ?
C14' Ir2 B2 145.4(7) . . ?
B1 Ir2 B3 51.3(4) . . ?
B6 Ir2 B3 46.9(4) . . ?
B5 Ir2 B3 80.0(4) . . ?
C16 Ir2 B3 151.4(7) . . ?
C12 Ir2 B3 160.6(7) . . ?
C13' Ir2 B3 116.3(6) . . ?
C15 Ir2 B3 115.9(7) . . ?
C14' Ir2 B3 110.6(6) . . ?
B2 Ir2 B3 75.9(4) . . ?
B1 Ir2 C13 155.2(5) . . ?
B6 Ir2 C13 98.9(6) . . ?
B5 Ir2 C13 113.1(5) . . ?
C16 Ir2 C13 59.2(7) . . ?
C12 Ir2 C13 37.0(5) . . ?
C15 Ir2 C13 61.5(6) . . ?
B2 Ir2 C13 152.5(5) . . ?
B3 Ir2 C13 124.5(6) . . ?
B1 Ir2 C15' 97.3(5) . . ?
B6 Ir2 C15' 163.9(6) . . ?
B5 Ir2 C15' 142.1(6) . . ?
C13' Ir2 C15' 61.6(7) . . ?
C14' Ir2 C15' 36.5(5) . . ?
B2 Ir2 C15' 113.9(5) . . ?
B3 Ir2 C15' 132.9(5) . . ?

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
C5 C1 C2 C3 3.2(11) . . . . ?
C6 C1 C2 C3 176.8(10) . . . . ?
Ir1 C1 C2 C3 -62.5(7) . . . . ?
C5 C1 C2 C7 -177.5(11) . . . . ?
C6 C1 C2 C7 -3.9(18) . . . . ?
Ir1 C1 C2 C7 116.8(12) . . . . ?
C5 C1 C2 Ir1 65.7(7) . . . . ?
C6 C1 C2 Ir1 -120.7(11) . . . . ?
C1 C2 C3 C4 -2.6(11) . . . . ?
C7 C2 C3 C4 178.0(11) . . . . ?
Ir1 C2 C3 C4 -63.3(7) . . . . ?
C1 C2 C3 C8 -178.1(11) . . . . ?
C7 C2 C3 C8 2.6(19) . . . . ?
Ir1 C2 C3 C8 121.2(12) . . . . ?
C1 C2 C3 Ir1 60.7(6) . . . . ?
C7 C2 C3 Ir1 -118.7(11) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C8 C3 C4 C5 177.1(10) . . . . ?
Ir1 C3 C4 C5 -62.6(8) . . . . ?
C2 C3 C4 C9 -175.0(10) . . . . ?
C8 C3 C4 C9 0.9(17) . . . . ?
Ir1 C3 C4 C9 121.3(11) . . . . ?
C2 C3 C4 Ir1 63.7(7) . . . . ?
C8 C3 C4 Ir1 -120.4(10) . . . . ?
C3 C4 C5 C1 0.9(12) . . . . ?
C9 C4 C5 C1 177.2(10) . . . . ?
Ir1 C4 C5 C1 -61.8(7) . . . . ?
C3 C4 C5 C10 -177.7(11) . . . . ?
C9 C4 C5 C10 -1.3(17) . . . . ?
Ir1 C4 C5 C10 119.7(11) . . . . ?
C3 C4 C5 Ir1 62.7(7) . . . . ?
C9 C4 C5 Ir1 -121.0(10) . . . . ?
C2 C1 C5 C4 -2.5(11) . . . . ?
C6 C1 C5 C4 -176.1(11) . . . . ?
Ir1 C1 C5 C4 63.3(7) . . . . ?
C2 C1 C5 C10 176.0(11) . . . . ?
C6 C1 C5 C10 2.5(18) . . . . ?
Ir1 C1 C5 C10 -118.1(12) . . . . ?
C2 C1 C5 Ir1 -65.9(7) . . . . ?
C6 C1 C5 Ir1 120.6(11) . . . . ?
C16 C12 C13 C14 5(3) . . . . ?
C11 C12 C13 C14 176(2) . . . . ?
Ir2 C12 C13 C14 -60.7(15) . . . . ?
C16 C12 C13 C17 -172(2) . . . . ?
C11 C12 C13 C17 -2(4) . . . . ?
Ir2 C12 C13 C17 122(2) . . . . ?
C16 C12 C13 Ir2 66.0(16) . . . . ?
C11 C12 C13 Ir2 -124(3) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C17 C13 C14 C15 176.3(18) . . . . ?
Ir2 C13 C14 C15 -60.4(14) . . . . ?
C12 C13 C14 C18 179(2) . . . . ?
C17 C13 C14 C18 -3(3) . . . . ?
Ir2 C13 C14 C18 120(2) . . . . ?
C12 C13 C14 Ir2 58.8(16) . . . . ?
C17 C13 C14 Ir2 -123.2(18) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C18 C14 C15 C16 177(2) . . . . ?
Ir2 C14 C15 C16 -63.8(15) . . . . ?
C13 C14 C15 C19 -175(2) . . . . ?
C18 C14 C15 C19 4(4) . . . . ?
Ir2 C14 C15 C19 124(3) . . . . ?
C13 C14 C15 Ir2 60.9(14) . . . . ?
C18 C14 C15 Ir2 -119.5(19) . . . . ?
C14 C15 C16 C12 7(3) . . . . ?
C19 C15 C16 C12 180(2) . . . . ?
Ir2 C15 C16 C12 -59(2) . . . . ?
C14 C15 C16 C20 -179(2) . . . . ?
C19 C15 C16 C20 -6(4) . . . . ?
Ir2 C15 C16 C20 115(3) . . . . ?
C14 C15 C16 Ir2 66.2(14) . . . . ?
C19 C15 C16 Ir2 -121(2) . . . . ?
C13 C12 C16 C15 -7(3) . . . . ?
C11 C12 C16 C15 -176(3) . . . . ?
Ir2 C12 C16 C15 60.4(19) . . . . ?
C13 C12 C16 C20 177(2) . . . . ?
C11 C12 C16 C20 9(5) . . . . ?
Ir2 C12 C16 C20 -115(2) . . . . ?
C13 C12 C16 Ir2 -67.9(15) . . . . ?
C11 C12 C16 Ir2 124(3) . . . . ?
C16' C12' C13' C14' -3(3) . . . . ?
C11' C12' C13' C14' 175(2) . . . . ?
Ir2 C12' C13' C14' -64.7(16) . . . . ?
C16' C12' C13' C17' 180(2) . . . . ?
C11' C12' C13' C17' -3(4) . . . . ?
Ir2 C12' C13' C17' 118(3) . . . . ?
C16' C12' C13' Ir2 61.8(15) . . . . ?
C11' C12' C13' Ir2 -121(2) . . . . ?
C12' C13' C14' C15' 2(3) . . . . ?
C17' C13' C14' C15' -180(2) . . . . ?
Ir2 C13' C14' C15' -63.3(15) . . . . ?
C12' C13' C14' C18' 178(2) . . . . ?
C17' C13' C14' C18' -4(4) . . . . ?
Ir2 C13' C14' C18' 112(3) . . . . ?
C12' C13' C14' Ir2 65.7(17) . . . . ?
C17' C13' C14' Ir2 -116(3) . . . . ?
C13' C14' C15' C16' -1(2) . . . . ?
C18' C14' C15' C16' -177(2) . . . . ?
Ir2 C14' C15' C16' -63.3(12) . . . . ?
C13' C14' C15' C19' -179(2) . . . . ?
C18' C14' C15' C19' 5(3) . . . . ?
Ir2 C14' C15' C19' 118(2) . . . . ?
C13' C14' C15' Ir2 62.3(16) . . . . ?
C18' C14' C15' Ir2 -114(2) . . . . ?
C13' C12' C16' C15' 2(2) . . . . ?
C11' C12' C16' C15' -175(2) . . . . ?
Ir2 C12' C16' C15' 62.7(12) . . . . ?
C13' C12' C16' C20' 178(2) . . . . ?
C11' C12' C16' C20' 0(3) . . . . ?
Ir2 C12' C16' C20' -121.5(18) . . . . ?
C13' C12' C16' Ir2 -60.5(16) . . . . ?
C11' C12' C16' Ir2 122(2) . . . . ?
C14' C15' C16' C12' -1(2) . . . . ?
C19' C15' C16' C12' 177.8(18) . . . . ?
Ir2 C15' C16' C12' -63.0(13) . . . . ?
C14' C15' C16' C20' -176.4(19) . . . . ?
C19' C15' C16' C20' 2(3) . . . . ?
Ir2 C15' C16' C20' 121.4(19) . . . . ?
C14' C15' C16' Ir2 62.3(14) . . . . ?
C19' C15' C16' Ir2 -119.3(17) . . . . ?
B3 B1 B2 B4 31.4(8) . . . . ?
Ir2 B1 B2 B4 97.8(7) . . . . ?
Ir1 B1 B2 B4 -34.8(6) . . . . ?
B3 B1 B2 B5 -29.2(8) . . . . ?
Ir2 B1 B2 B5 37.2(6) . . . . ?
Ir1 B1 B2 B5 -95.5(7) . . . . ?
B3 B1 B2 Ir2 -66.3(4) . . . . ?
Ir1 B1 B2 Ir2 -132.6(4) . . . . ?
B3 B1 B2 Ir1 66.3(5) . . . . ?
Ir2 B1 B2 Ir1 132.6(4) . . . . ?
B2 B1 B3 B6 31.9(9) . . . . ?
Ir2 B1 B3 B6 -34.6(7) . . . . ?
Ir1 B1 B3 B6 98.9(8) . . . . ?
B2 B1 B3 B7 -29.6(8) . . . . ?
Ir2 B1 B3 B7 -96.0(7) . . . . ?
Ir1 B1 B3 B7 37.4(7) . . . . ?
B2 B1 B3 Ir2 66.5(4) . . . . ?
Ir1 B1 B3 Ir2 133.5(4) . . . . ?
B2 B1 B3 Ir1 -67.0(4) . . . . ?
Ir2 B1 B3 Ir1 -133.5(4) . . . . ?
B1 B2 B4 B5 -101.5(8) . . . . ?
Ir2 B2 B4 B5 -39.3(6) . . . . ?
Ir1 B2 B4 B5 -135.3(7) . . . . ?
B5 B2 B4 B7 78.4(8) . . . . ?
B1 B2 B4 B7 -23.1(9) . . . . ?
Ir2 B2 B4 B7 39.1(8) . . . . ?
Ir1 B2 B4 B7 -56.9(6) . . . . ?
B5 B2 B4 Ir1 135.3(7) . . . . ?
B1 B2 B4 Ir1 33.8(6) . . . . ?
Ir2 B2 B4 Ir1 96.0(4) . . . . ?
B7 B4 B5 B2 -109.5(7) . . . . ?
Ir1 B4 B5 B2 -48.3(7) . . . . ?
B2 B4 B5 B6 107.6(7) . . . . ?
B7 B4 B5 B6 -1.8(7) . . . . ?
Ir1 B4 B5 B6 59.3(9) . . . . ?
B2 B4 B5 Ir2 45.2(7) . . . . ?
B7 B4 B5 Ir2 -64.3(8) . . . . ?
Ir1 B4 B5 Ir2 -3.1(12) . . . . ?
B1 B2 B5 B4 101.5(8) . . . . ?
Ir2 B2 B5 B4 137.0(7) . . . . ?
Ir1 B2 B5 B4 39.7(6) . . . . ?
B4 B2 B5 B6 -83.4(9) . . . . ?
B1 B2 B5 B6 18.1(10) . . . . ?
Ir2 B2 B5 B6 53.6(6) . . . . ?
Ir1 B2 B5 B6 -43.7(8) . . . . ?
B4 B2 B5 Ir2 -137.0(7) . . . . ?
B1 B2 B5 Ir2 -35.5(6) . . . . ?
Ir1 B2 B5 Ir2 -97.3(4) . . . . ?
B1 B3 B6 B7 -100.8(8) . . . . ?
Ir2 B3 B6 B7 -134.0(8) . . . . ?
Ir1 B3 B6 B7 -37.8(7) . . . . ?
B7 B3 B6 B5 77.5(9) . . . . ?
B1 B3 B6 B5 -23.3(11) . . . . ?
Ir2 B3 B6 B5 -56.5(6) . . . . ?
Ir1 B3 B6 B5 39.8(9) . . . . ?
B7 B3 B6 Ir2 134.0(8) . . . . ?
B1 B3 B6 Ir2 33.2(7) . . . . ?
Ir1 B3 B6 Ir2 96.2(5) . . . . ?
B4 B5 B6 B7 2.0(7) . . . . ?
B2 B5 B6 B7 62.6(8) . . . . ?
Ir2 B5 B6 B7 119.5(6) . . . . ?
B4 B5 B6 B3 -57.6(9) . . . . ?
B2 B5 B6 B3 3.0(11) . . . . ?
Ir2 B5 B6 B3 59.9(6) . . . . ?
B4 B5 B6 Ir2 -117.5(6) . . . . ?
B2 B5 B6 Ir2 -56.9(6) . . . . ?
B5 B6 B7 B3 -109.2(7) . . . . ?
Ir2 B6 B7 B3 -48.5(8) . . . . ?
B3 B6 B7 B4 107.3(7) . . . . ?
B5 B6 B7 B4 -1.9(7) . . . . ?
Ir2 B6 B7 B4 58.9(9) . . . . ?
B3 B6 B7 Ir1 44.2(8) . . . . ?
B5 B6 B7 Ir1 -65.0(9) . . . . ?
Ir2 B6 B7 Ir1 -4.3(13) . . . . ?
B1 B3 B7 B6 103.0(8) . . . . ?
Ir2 B3 B7 B6 41.4(7) . . . . ?
Ir1 B3 B7 B6 139.0(8) . . . . ?
B6 B3 B7 B4 -84.6(9) . . . . ?
B1 B3 B7 B4 18.4(10) . . . . ?
Ir2 B3 B7 B4 -43.2(8) . . . . ?
Ir1 B3 B7 B4 54.4(6) . . . . ?
B6 B3 B7 Ir1 -139.0(8) . . . . ?
B1 B3 B7 Ir1 -36.0(6) . . . . ?
Ir2 B3 B7 Ir1 -97.6(4) . . . . ?
B5 B4 B7 B6 2.0(7) . . . . ?
B2 B4 B7 B6 -58.3(8) . . . . ?
Ir1 B4 B7 B6 -118.9(6) . . . . ?
B5 B4 B7 B3 62.9(8) . . . . ?
B2 B4 B7 B3 2.7(10) . . . . ?
Ir1 B4 B7 B3 -58.0(6) . . . . ?
B5 B4 B7 Ir1 120.9(6) . . . . ?
B2 B4 B7 Ir1 60.7(6) . . . . ?

_refine_diff_density_max         1.771
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.145



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sgg19
_audit_block_doi                 10.5517/cc1jzb2x
_database_code_depnum_ccdc_archive 'CCDC 1429319'
_audit_update_record             
;
2015-10-03 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 B6 Ir2'
_chemical_formula_weight         725.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.4805(14)
_cell_length_b                   19.9995(11)
_cell_length_c                   16.6991(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.242(11)
_cell_angle_gamma                90
_cell_volume                     4893.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7323
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      24.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.870
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_reflns_number            22639
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8552
_reflns_number_gt                5399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1483P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8552
_refine_ls_number_parameters     525
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.2211
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4901(11) 0.2262(9) 0.1752(10) 0.054(4) Uani 1 1 d . U . . .
C2 C 0.4108(12) 0.2037(11) 0.1823(11) 0.065(5) Uani 1 1 d . U . . .
C3 C 0.4195(11) 0.2301(10) 0.2648(11) 0.061(4) Uani 1 1 d . U . . .
C4 C 0.5001(11) 0.2663(11) 0.3082(11) 0.063(4) Uani 1 1 d . U . . .
C5 C 0.5462(10) 0.2613(9) 0.2530(10) 0.051(3) Uani 1 1 d . U . . .
C6 C 0.5076(19) 0.2053(12) 0.0975(15) 0.113(9) Uani 1 1 d . U . . .
H6A H 0.5268 0.2434 0.0755 0.169 Uiso 1 1 calc R U . . .
H6B H 0.4526 0.1873 0.0500 0.169 Uiso 1 1 calc R U . . .
H6C H 0.5546 0.1718 0.1176 0.169 Uiso 1 1 calc R U . . .
C7 C 0.3326(14) 0.1600(12) 0.1169(15) 0.106(8) Uani 1 1 d . U . . .
H7A H 0.3513 0.1140 0.1255 0.160 Uiso 1 1 calc R U . . .
H7B H 0.3167 0.1731 0.0561 0.160 Uiso 1 1 calc R U . . .
H7C H 0.2806 0.1655 0.1277 0.160 Uiso 1 1 calc R U . . .
C8 C 0.3547(15) 0.2198(14) 0.3052(16) 0.116(9) Uani 1 1 d . U . . .
H8A H 0.3034 0.1936 0.2648 0.174 Uiso 1 1 calc R U . . .
H8B H 0.3858 0.1969 0.3617 0.174 Uiso 1 1 calc R U . . .
H8C H 0.3337 0.2625 0.3147 0.174 Uiso 1 1 calc R U . . .
C9 C 0.5409(15) 0.2947(13) 0.4005(13) 0.098(7) Uani 1 1 d . U . . .
H9A H 0.4932 0.3111 0.4132 0.147 Uiso 1 1 calc R U . . .
H9B H 0.5810 0.3308 0.4047 0.147 Uiso 1 1 calc R U . . .
H9C H 0.5747 0.2606 0.4433 0.147 Uiso 1 1 calc R U . . .
C10 C 0.6407(14) 0.2874(11) 0.2770(14) 0.080(6) Uani 1 1 d . U . . .
H10A H 0.6853 0.2543 0.3115 0.120 Uiso 1 1 calc R U . . .
H10B H 0.6516 0.3275 0.3120 0.120 Uiso 1 1 calc R U . . .
H10C H 0.6452 0.2969 0.2228 0.120 Uiso 1 1 calc R U . . .
C11 C 0.5429(14) 0.5229(12) 0.2075(15) 0.092(6) Uani 1 1 d . U . . .
C12 C 0.5477(13) 0.4988(12) 0.2938(15) 0.087(5) Uani 1 1 d . U . . .
C13 C 0.4718(13) 0.5228(11) 0.2926(13) 0.078(5) Uani 1 1 d . U . . .
C14 C 0.4182(12) 0.5584(11) 0.2161(13) 0.076(5) Uani 1 1 d . U . . .
C15 C 0.4621(14) 0.5553(11) 0.1629(14) 0.082(5) Uani 1 1 d . U . . .
C16 C 0.6137(18) 0.5111(18) 0.173(2) 0.172(13) Uani 1 1 d . U . . .
H16A H 0.5836 0.5098 0.1085 0.258 Uiso 1 1 calc R U . . .
H16B H 0.6444 0.4694 0.1962 0.258 Uiso 1 1 calc R U . . .
H16C H 0.6575 0.5469 0.1933 0.258 Uiso 1 1 calc R U . . .
C17 C 0.6270(17) 0.4676(15) 0.3628(19) 0.160(12) Uani 1 1 d . U . . .
H17A H 0.6657 0.5010 0.4037 0.240 Uiso 1 1 calc R U . . .
H17B H 0.6597 0.4447 0.3360 0.240 Uiso 1 1 calc R U . . .
H17C H 0.6089 0.4362 0.3950 0.240 Uiso 1 1 calc R U . . .
C18 C 0.448(2) 0.5172(16) 0.3733(18) 0.150(11) Uani 1 1 d . U . . .
H18A H 0.4407 0.4710 0.3840 0.225 Uiso 1 1 calc R U . . .
H18B H 0.3926 0.5410 0.3590 0.225 Uiso 1 1 calc R U . . .
H18C H 0.4969 0.5362 0.4263 0.225 Uiso 1 1 calc R U . . .
C19 C 0.3358(15) 0.6026(14) 0.1983(19) 0.120(9) Uani 1 1 d . U . . .
H19A H 0.3547 0.6485 0.2090 0.179 Uiso 1 1 calc R U . . .
H19B H 0.3107 0.5897 0.2378 0.179 Uiso 1 1 calc R U . . .
H19C H 0.2903 0.5973 0.1368 0.179 Uiso 1 1 calc R U . . .
C20 C 0.4368(17) 0.5951(13) 0.0772(14) 0.112(9) Uani 1 1 d . U . . .
H20A H 0.3726 0.5906 0.0382 0.168 Uiso 1 1 calc R U . . .
H20B H 0.4704 0.5783 0.0473 0.168 Uiso 1 1 calc R U . . .
H20C H 0.4515 0.6413 0.0920 0.168 Uiso 1 1 calc R U . . .
C21 C -0.0122(12) 0.6846(11) -0.3148(12) 0.071(5) Uani 1 1 d . U . . .
C22 C -0.0429(12) 0.6779(10) -0.2503(13) 0.068(4) Uani 1 1 d . U . . .
C23 C 0.0187(14) 0.6387(10) -0.1763(13) 0.074(4) Uani 1 1 d . U . . .
C24 C 0.0916(14) 0.6189(11) -0.1967(13) 0.075(5) Uani 1 1 d . U . . .
C25 C 0.0696(13) 0.6507(11) -0.2798(12) 0.073(4) Uani 1 1 d . U . . .
C26 C -0.0581(19) 0.7128(14) -0.4068(14) 0.123(10) Uani 1 1 d . U . . .
H26A H -0.0957 0.7498 -0.4080 0.184 Uiso 1 1 calc R U . . .
H26B H -0.0953 0.6790 -0.4482 0.184 Uiso 1 1 calc R U . . .
H26C H -0.0129 0.7279 -0.4240 0.184 Uiso 1 1 calc R U . . .
C27 C -0.1350(15) 0.7028(13) -0.2635(19) 0.115(9) Uani 1 1 d . U . . .
H27A H -0.1530 0.7408 -0.3030 0.172 Uiso 1 1 calc R U . . .
H27B H -0.1309 0.7155 -0.2063 0.172 Uiso 1 1 calc R U . . .
H27C H -0.1795 0.6679 -0.2894 0.172 Uiso 1 1 calc R U . . .
C28 C 0.009(2) 0.6184(16) -0.094(2) 0.171(14) Uani 1 1 d . U . . .
H28A H 0.0651 0.5991 -0.0506 0.256 Uiso 1 1 calc R U . . .
H28B H -0.0393 0.5861 -0.1113 0.256 Uiso 1 1 calc R U . . .
H28C H -0.0055 0.6570 -0.0692 0.256 Uiso 1 1 calc R U . . .
C29 C 0.167(2) 0.5757(17) -0.133(2) 0.187(15) Uani 1 1 d . U . . .
H29A H 0.2033 0.5612 -0.1610 0.280 Uiso 1 1 calc R U . . .
H29B H 0.1414 0.5374 -0.1179 0.280 Uiso 1 1 calc R U . . .
H29C H 0.2038 0.6005 -0.0795 0.280 Uiso 1 1 calc R U . . .
C30 C 0.1260(18) 0.6395(15) -0.3297(18) 0.134(10) Uani 1 1 d . U . . .
H30A H 0.1800 0.6147 -0.2921 0.201 Uiso 1 1 calc R U . . .
H30B H 0.0906 0.6149 -0.3841 0.201 Uiso 1 1 calc R U . . .
H30C H 0.1429 0.6820 -0.3445 0.201 Uiso 1 1 calc R U . . .
C31 C 0.0139(15) 0.9296(11) -0.2988(13) 0.081(5) Uani 1 1 d . U . . .
C32 C -0.0473(15) 0.9195(13) -0.2686(14) 0.093(6) Uani 1 1 d . U . . .
C33 C -0.0193(14) 0.9434(12) -0.1851(13) 0.089(5) Uani 1 1 d . U . . .
C34 C 0.0673(14) 0.9756(12) -0.1594(15) 0.090(5) Uani 1 1 d . U . . .
C35 C 0.0861(14) 0.9670(10) -0.2303(14) 0.079(5) Uani 1 1 d . U . . .
C36 C 0.020(3) 0.919(2) -0.384(2) 0.223(17) Uani 1 1 d . U . . .
H36A H 0.0001 0.8746 -0.4055 0.334 Uiso 1 1 calc R U . . .
H36B H 0.0819 0.9250 -0.3729 0.334 Uiso 1 1 calc R U . . .
H36C H -0.0185 0.9509 -0.4280 0.334 Uiso 1 1 calc R U . . .
C37 C -0.137(2) 0.8860(17) -0.323(2) 0.193(15) Uani 1 1 d . U . . .
H37A H -0.1592 0.8679 -0.2827 0.290 Uiso 1 1 calc R U . . .
H37B H -0.1303 0.8505 -0.3576 0.290 Uiso 1 1 calc R U . . .
H37C H -0.1806 0.9180 -0.3621 0.290 Uiso 1 1 calc R U . . .
C38 C -0.077(2) 0.9394(17) -0.1346(19) 0.167(12) Uani 1 1 d . U . . .
H38A H -0.1403 0.9346 -0.1772 0.251 Uiso 1 1 calc R U . . .
H38B H -0.0690 0.9795 -0.1002 0.251 Uiso 1 1 calc R U . . .
H38C H -0.0581 0.9016 -0.0948 0.251 Uiso 1 1 calc R U . . .
C39 C 0.105(2) 1.0122(18) -0.067(2) 0.189(15) Uani 1 1 d . U . . .
H39A H 0.1501 1.0445 -0.0625 0.283 Uiso 1 1 calc R U . . .
H39B H 0.1328 0.9801 -0.0189 0.283 Uiso 1 1 calc R U . . .
H39C H 0.0561 1.0344 -0.0616 0.283 Uiso 1 1 calc R U . . .
C40 C 0.167(2) 1.011(2) -0.220(3) 0.221(18) Uani 1 1 d . U . . .
H40A H 0.1482 1.0572 -0.2312 0.332 Uiso 1 1 calc R U . . .
H40B H 0.1878 0.9974 -0.2630 0.332 Uiso 1 1 calc R U . . .
H40C H 0.2164 1.0068 -0.1604 0.332 Uiso 1 1 calc R U . . .
B1 B 0.3355(13) 0.3907(12) 0.2067(14) 0.066(5) Uani 1 1 d . U . . .
H1 H 0.3318 0.3944 0.2706 0.079 Uiso 1 1 calc R U . . .
B2 B 0.2726(16) 0.3408(14) 0.1047(14) 0.078(5) Uani 1 1 d . U . . .
H2 H 0.2114 0.3095 0.0833 0.094 Uiso 1 1 calc R U . . .
B3 B 0.2762(16) 0.4343(14) 0.0972(14) 0.082(4) Uani 1 1 d . U . . .
H3 H 0.2144 0.4655 0.0671 0.098 Uiso 1 1 calc R U . . .
B4 B 0.3392(15) 0.4288(12) 0.0377(13) 0.072(4) Uani 1 1 d . U . . .
H4 H 0.3152 0.4589 -0.0240 0.087 Uiso 1 1 calc R U . . .
B5 B 0.3257(15) 0.3455(12) 0.0363(14) 0.073(4) Uani 1 1 d . U . . .
H5 H 0.2875 0.3203 -0.0289 0.087 Uiso 1 1 calc R U . . .
B6 B 0.4372(16) 0.3787(12) 0.0912(13) 0.070(5) Uani 1 1 d . U . . .
H6 H 0.4993 0.3721 0.0832 0.083 Uiso 1 1 calc R U . . .
B7 B 0.0713(15) 0.7957(11) -0.0895(13) 0.065(5) Uani 1 1 d . U . . .
H7 H 0.0120 0.7897 -0.0766 0.079 Uiso 1 1 calc R U . . .
B8 B 0.1868(15) 0.7639(13) -0.0448(14) 0.075(4) Uani 1 1 d . U . . .
H8 H 0.2320 0.7400 0.0198 0.090 Uiso 1 1 calc R U . . .
B9 B 0.1731(14) 0.8435(13) -0.0410(13) 0.069(4) Uani 1 1 d . U . . .
H9 H 0.1994 0.8733 0.0212 0.083 Uiso 1 1 calc R U . . .
B10 B 0.2331(17) 0.8461(14) -0.1023(14) 0.076(4) Uani 1 1 d . U . . .
H10 H 0.2970 0.8750 -0.0728 0.092 Uiso 1 1 calc R U . . .
B11 B 0.2309(15) 0.7546(13) -0.1148(14) 0.075(4) Uani 1 1 d . U . . .
H11 H 0.2892 0.7209 -0.0979 0.090 Uiso 1 1 calc R U . . .
B12 B 0.1684(13) 0.8057(11) -0.2118(13) 0.060(4) Uani 1 1 d . U . . .
H12 H 0.1698 0.8102 -0.2769 0.072 Uiso 1 1 calc R U . . .
Ir1 Ir 0.41044(4) 0.31676(4) 0.17601(4) 0.0441(3) Uani 1 1 d . . . . .
Ir2 Ir 0.42044(4) 0.45459(4) 0.17485(4) 0.0516(3) Uani 1 1 d . . . . .
Ir3 Ir 0.09108(4) 0.73244(4) -0.18134(4) 0.0441(3) Uani 1 1 d . . . . .
Ir4 Ir 0.08900(4) 0.87014(4) -0.17353(4) 0.0446(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C5 1.39(2) . ?
C1 C2 1.44(2) . ?
C1 C6 1.51(2) . ?
C1 Ir1 2.241(17) . ?
C2 C3 1.42(2) . ?
C2 C7 1.53(3) . ?
C2 Ir1 2.26(2) . ?
C3 C4 1.39(2) . ?
C3 C8 1.52(2) . ?
C3 Ir1 2.240(17) . ?
C4 C5 1.44(2) . ?
C4 C9 1.48(2) . ?
C4 Ir1 2.256(16) . ?
C5 C10 1.51(2) . ?
C5 Ir1 2.293(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.36(3) . ?
C11 C12 1.49(3) . ?
C11 C16 1.54(3) . ?
C11 Ir2 2.29(2) . ?
C12 C13 1.33(3) . ?
C12 C17 1.43(3) . ?
C12 Ir2 2.305(19) . ?
C13 C14 1.37(2) . ?
C13 C18 1.57(3) . ?
C13 Ir2 2.22(2) . ?
C14 C15 1.38(3) . ?
C14 C19 1.53(3) . ?
C14 Ir2 2.19(2) . ?
C15 C20 1.52(3) . ?
C15 Ir2 2.17(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C25 1.38(3) . ?
C21 C22 1.39(2) . ?
C21 C26 1.48(3) . ?
C21 Ir3 2.304(18) . ?
C22 C23 1.42(3) . ?
C22 C27 1.52(3) . ?
C22 Ir3 2.250(16) . ?
C23 C24 1.45(3) . ?
C23 C28 1.50(3) . ?
C23 Ir3 2.24(2) . ?
C24 C25 1.41(3) . ?
C24 C29 1.48(3) . ?
C24 Ir3 2.29(2) . ?
C25 C30 1.52(3) . ?
C25 Ir3 2.229(19) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.33(3) . ?
C31 C35 1.43(3) . ?
C31 C36 1.48(3) . ?
C31 Ir4 2.225(19) . ?
C32 C33 1.34(3) . ?
C32 C37 1.50(4) . ?
C32 Ir4 2.30(2) . ?
C33 C34 1.44(3) . ?
C33 C38 1.54(3) . ?
C33 Ir4 2.25(2) . ?
C34 C35 1.37(3) . ?
C34 C39 1.56(3) . ?
C34 Ir4 2.17(2) . ?
C35 C40 1.55(3) . ?
C35 Ir4 2.15(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
B1 B2 1.83(3) . ?
B1 B3 1.85(3) . ?
B1 Ir1 2.13(2) . ?
B1 Ir2 2.13(2) . ?
B1 H1 1.1000 . ?
B2 B5 1.73(3) . ?
B2 B3 1.88(4) . ?
B2 Ir1 2.08(2) . ?
B2 H2 1.1000 . ?
B3 B4 1.74(3) . ?
B3 Ir2 2.16(2) . ?
B3 H3 1.1000 . ?
B4 B5 1.68(3) . ?
B4 B6 1.76(3) . ?
B4 Ir2 2.120(18) . ?
B4 H4 1.1000 . ?
B5 B6 1.76(3) . ?
B5 Ir1 2.18(2) . ?
B5 H5 1.1000 . ?
B6 Ir1 2.08(2) . ?
B6 Ir2 2.16(3) . ?
B6 H6 1.1000 . ?
B7 B9 1.77(3) . ?
B7 B8 1.81(3) . ?
B7 Ir3 2.13(2) . ?
B7 Ir4 2.15(2) . ?
B7 H7 1.1000 . ?
B8 B9 1.61(4) . ?
B8 B11 1.65(3) . ?
B8 Ir3 2.19(2) . ?
B8 H8 1.1000 . ?
B9 B10 1.72(3) . ?
B9 Ir4 2.073(19) . ?
B9 H9 1.1000 . ?
B10 B12 1.83(3) . ?
B10 B11 1.84(4) . ?
B10 Ir4 2.17(2) . ?
B10 H10 1.1000 . ?
B11 B12 1.79(3) . ?
B11 Ir3 2.10(2) . ?
B11 H11 1.1000 . ?
B12 Ir4 2.13(2) . ?
B12 Ir3 2.15(2) . ?
B12 H12 1.1000 . ?
Ir1 Ir2 2.7620(11) . ?
Ir3 Ir4 2.7580(10) . ?

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
C5 C1 C2 108.7(14) . . ?
C5 C1 C6 129.5(18) . . ?
C2 C1 C6 121.5(18) . . ?
C5 C1 Ir1 74.2(10) . . ?
C2 C1 Ir1 72.2(11) . . ?
C6 C1 Ir1 124.9(13) . . ?
C3 C2 C1 105.8(16) . . ?
C3 C2 C7 125.8(17) . . ?
C1 C2 C7 128.4(17) . . ?
C3 C2 Ir1 70.8(12) . . ?
C1 C2 Ir1 70.6(11) . . ?
C7 C2 Ir1 123.7(14) . . ?
C4 C3 C2 110.4(15) . . ?
C4 C3 C8 122.5(17) . . ?
C2 C3 C8 127.1(18) . . ?
C4 C3 Ir1 72.6(10) . . ?
C2 C3 Ir1 72.5(11) . . ?
C8 C3 Ir1 123.5(14) . . ?
C3 C4 C5 106.7(15) . . ?
C3 C4 C9 127.7(17) . . ?
C5 C4 C9 124.8(17) . . ?
C3 C4 Ir1 71.4(9) . . ?
C5 C4 Ir1 72.9(9) . . ?
C9 C4 Ir1 128.9(15) . . ?
C1 C5 C4 108.3(15) . . ?
C1 C5 C10 125.7(16) . . ?
C4 C5 C10 125.9(16) . . ?
C1 C5 Ir1 70.1(9) . . ?
C4 C5 Ir1 70.2(9) . . ?
C10 C5 Ir1 127.1(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107(2) . . ?
C15 C11 C16 126(2) . . ?
C12 C11 C16 127(2) . . ?
C15 C11 Ir2 67.6(13) . . ?
C12 C11 Ir2 71.8(12) . . ?
C16 C11 Ir2 124.0(18) . . ?
C13 C12 C17 132(3) . . ?
C13 C12 C11 103.6(19) . . ?
C17 C12 C11 123(2) . . ?
C13 C12 Ir2 69.4(12) . . ?
C17 C12 Ir2 131.5(19) . . ?
C11 C12 Ir2 70.4(11) . . ?
C12 C13 C14 114(2) . . ?
C12 C13 C18 124(2) . . ?
C14 C13 C18 122(2) . . ?
C12 C13 Ir2 76.5(14) . . ?
C14 C13 Ir2 70.8(12) . . ?
C18 C13 Ir2 125.0(16) . . ?
C13 C14 C15 105.8(19) . . ?
C13 C14 C19 128(2) . . ?
C15 C14 C19 125(2) . . ?
C13 C14 Ir2 72.9(13) . . ?
C15 C14 Ir2 70.5(13) . . ?
C19 C14 Ir2 128.8(15) . . ?
C11 C15 C14 110(2) . . ?
C11 C15 C20 123(2) . . ?
C14 C15 C20 126(2) . . ?
C11 C15 Ir2 77.1(15) . . ?
C14 C15 Ir2 72.5(13) . . ?
C20 C15 Ir2 127.7(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 104.8(18) . . ?
C25 C21 C26 124(2) . . ?
C22 C21 C26 130(2) . . ?
C25 C21 Ir3 69.4(11) . . ?
C22 C21 Ir3 70.1(10) . . ?
C26 C21 Ir3 130.2(16) . . ?
C21 C22 C23 111.0(18) . . ?
C21 C22 C27 124(2) . . ?
C23 C22 C27 125.1(19) . . ?
C21 C22 Ir3 74.4(10) . . ?
C23 C22 Ir3 71.4(11) . . ?
C27 C22 Ir3 126.8(14) . . ?
C22 C23 C24 106.5(18) . . ?
C22 C23 C28 127(2) . . ?
C24 C23 C28 126(2) . . ?
C22 C23 Ir3 71.7(11) . . ?
C24 C23 Ir3 72.9(12) . . ?
C28 C23 Ir3 122.7(16) . . ?
C25 C24 C23 103.9(19) . . ?
C25 C24 C29 136(3) . . ?
C23 C24 C29 120(2) . . ?
C25 C24 Ir3 69.6(12) . . ?
C23 C24 Ir3 69.9(12) . . ?
C29 C24 Ir3 122.9(17) . . ?
C21 C25 C24 113.6(19) . . ?
C21 C25 C30 124(2) . . ?
C24 C25 C30 122(2) . . ?
C21 C25 Ir3 75.3(12) . . ?
C24 C25 Ir3 73.9(11) . . ?
C30 C25 Ir3 125.5(15) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 106(2) . . ?
C32 C31 C36 137(3) . . ?
C35 C31 C36 116(3) . . ?
C32 C31 Ir4 75.8(13) . . ?
C35 C31 Ir4 68.0(11) . . ?
C36 C31 Ir4 124.9(19) . . ?
C31 C32 C33 112(2) . . ?
C31 C32 C37 124(3) . . ?
C33 C32 C37 124(3) . . ?
C31 C32 Ir4 69.9(13) . . ?
C33 C32 Ir4 70.8(12) . . ?
C37 C32 Ir4 128(2) . . ?
C32 C33 C34 107(2) . . ?
C32 C33 C38 123(2) . . ?
C34 C33 C38 130(2) . . ?
C32 C33 Ir4 74.9(14) . . ?
C34 C33 Ir4 68.0(12) . . ?
C38 C33 Ir4 125.9(17) . . ?
C35 C34 C33 106(2) . . ?
C35 C34 C39 141(3) . . ?
C33 C34 C39 113(2) . . ?
C35 C34 Ir4 70.7(13) . . ?
C33 C34 Ir4 74.0(14) . . ?
C39 C34 Ir4 123.6(18) . . ?
C34 C35 C31 109(2) . . ?
C34 C35 C40 111(2) . . ?
C31 C35 C40 138(3) . . ?
C34 C35 Ir4 72.5(14) . . ?
C31 C35 Ir4 74.0(12) . . ?
C40 C35 Ir4 128.6(18) . . ?
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 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
B2 B1 B3 61.3(13) . . ?
B2 B1 Ir1 62.8(11) . . ?
B3 B1 Ir1 101.0(13) . . ?
B2 B1 Ir2 104.5(13) . . ?
B3 B1 Ir2 65.3(10) . . ?
Ir1 B1 Ir2 80.7(8) . . ?
B2 B1 H1 132.9 . . ?
B3 B1 H1 133.5 . . ?
Ir1 B1 H1 125.1 . . ?
Ir2 B1 H1 122.4 . . ?
B5 B2 B1 110.0(16) . . ?
B5 B2 B3 82.0(15) . . ?
B1 B2 B3 59.9(12) . . ?
B5 B2 Ir1 69.0(11) . . ?
B1 B2 Ir1 65.7(10) . . ?
B3 B2 Ir1 102.1(12) . . ?
B5 B2 H2 118.9 . . ?
B1 B2 H2 131.1 . . ?
B3 B2 H2 126.8 . . ?
Ir1 B2 H2 130.7 . . ?
B4 B3 B1 110.6(18) . . ?
B4 B3 B2 91.1(17) . . ?
B1 B3 B2 58.9(12) . . ?
B4 B3 Ir2 64.8(10) . . ?
B1 B3 Ir2 63.7(9) . . ?
B2 B3 Ir2 101.9(13) . . ?
B4 B3 H3 116.4 . . ?
B1 B3 H3 132.7 . . ?
B2 B3 H3 123.0 . . ?
Ir2 B3 H3 134.5 . . ?
B5 B4 B3 87.7(16) . . ?
B5 B4 B6 61.8(13) . . ?
B3 B4 B6 113.3(16) . . ?
B5 B4 Ir2 105.7(13) . . ?
B3 B4 Ir2 67.3(10) . . ?
B6 B4 Ir2 67.1(10) . . ?
B5 B4 H4 122.9 . . ?
B3 B4 H4 116.7 . . ?
B6 B4 H4 129.8 . . ?
Ir2 B4 H4 131.1 . . ?
B4 B5 B2 98.5(18) . . ?
B4 B5 B6 61.3(13) . . ?
B2 B5 B6 113.5(16) . . ?
B4 B5 Ir1 103.4(12) . . ?
B2 B5 Ir1 63.2(10) . . ?
B6 B5 Ir1 62.5(9) . . ?
B4 B5 H5 118.7 . . ?
B2 B5 H5 113.3 . . ?
B6 B5 H5 132.4 . . ?
Ir1 B5 H5 137.3 . . ?
B4 B6 B5 56.9(13) . . ?
B4 B6 Ir1 104.7(14) . . ?
B5 B6 Ir1 68.5(10) . . ?
B4 B6 Ir2 64.5(11) . . ?
B5 B6 Ir2 100.9(15) . . ?
Ir1 B6 Ir2 81.3(8) . . ?
B4 B6 H6 134.2 . . ?
B5 B6 H6 134.2 . . ?
Ir1 B6 H6 120.8 . . ?
Ir2 B6 H6 124.3 . . ?
B9 B7 B8 53.5(13) . . ?
B9 B7 Ir3 103.0(14) . . ?
B8 B7 Ir3 67.0(10) . . ?
B9 B7 Ir4 62.8(10) . . ?
B8 B7 Ir4 94.7(13) . . ?
Ir3 B7 Ir4 80.2(7) . . ?
B9 B7 H7 135.2 . . ?
B8 B7 H7 137.8 . . ?
Ir3 B7 H7 121.3 . . ?
Ir4 B7 H7 126.9 . . ?
B9 B8 B11 104.7(19) . . ?
B9 B8 B7 62.0(13) . . ?
B11 B8 B7 118.0(16) . . ?
B9 B8 Ir3 106.1(12) . . ?
B11 B8 Ir3 64.5(11) . . ?
B7 B8 Ir3 63.4(9) . . ?
B9 B8 H8 115.7 . . ?
B11 B8 H8 109.1 . . ?
B7 B8 H8 132.0 . . ?
Ir3 B8 H8 137.6 . . ?
B8 B9 B10 83.0(17) . . ?
B8 B9 B7 64.5(14) . . ?
B10 B9 B7 115.2(17) . . ?
B8 B9 Ir4 104.4(13) . . ?
B10 B9 Ir4 69.0(11) . . ?
B7 B9 Ir4 67.7(9) . . ?
B8 B9 H9 124.7 . . ?
B10 B9 H9 117.4 . . ?
B7 B9 H9 127.2 . . ?
Ir4 B9 H9 130.6 . . ?
B9 B10 B12 110.5(17) . . ?
B9 B10 B11 92.8(17) . . ?
B12 B10 B11 58.3(11) . . ?
B9 B10 Ir4 63.2(10) . . ?
B12 B10 Ir4 63.8(9) . . ?
B11 B10 Ir4 101.4(12) . . ?
B9 B10 H10 116.3 . . ?
B12 B10 H10 132.9 . . ?
B11 B10 H10 122.6 . . ?
Ir4 B10 H10 135.5 . . ?
B8 B11 B12 108.7(17) . . ?
B8 B11 B10 78.5(16) . . ?
B12 B11 B10 60.5(13) . . ?
B8 B11 Ir3 70.4(12) . . ?
B12 B11 Ir3 66.7(10) . . ?
B10 B11 Ir3 103.3(13) . . ?
B8 B11 H11 120.4 . . ?
B12 B11 H11 130.8 . . ?
B10 B11 H11 127.6 . . ?
Ir3 B11 H11 128.8 . . ?
B11 B12 B10 61.1(13) . . ?
B11 B12 Ir4 104.5(12) . . ?
B10 B12 Ir4 65.8(10) . . ?
B11 B12 Ir3 63.5(10) . . ?
B10 B12 Ir3 101.7(12) . . ?
Ir4 B12 Ir3 80.2(7) . . ?
B11 B12 H12 132.7 . . ?
B10 B12 H12 133.1 . . ?
Ir4 B12 H12 122.5 . . ?
Ir3 B12 H12 124.9 . . ?
B6 Ir1 B2 89.3(9) . . ?
B6 Ir1 B1 94.4(10) . . ?
B2 Ir1 B1 51.5(8) . . ?
B6 Ir1 B5 49.0(8) . . ?
B2 Ir1 B5 47.8(9) . . ?
B1 Ir1 B5 85.2(9) . . ?
B6 Ir1 C3 160.5(9) . . ?
B2 Ir1 C3 106.4(8) . . ?
B1 Ir1 C3 104.3(8) . . ?
B5 Ir1 C3 136.8(8) . . ?
B6 Ir1 C1 99.8(8) . . ?
B2 Ir1 C1 132.3(8) . . ?
B1 Ir1 C1 165.2(7) . . ?
B5 Ir1 C1 107.3(8) . . ?
C3 Ir1 C1 61.1(6) . . ?
B6 Ir1 C4 133.3(8) . . ?
B2 Ir1 C4 135.9(8) . . ?
B1 Ir1 C4 105.5(7) . . ?
B5 Ir1 C4 168.0(8) . . ?
C3 Ir1 C4 36.0(6) . . ?
C1 Ir1 C4 61.4(6) . . ?
B6 Ir1 C2 129.2(8) . . ?
B2 Ir1 C2 103.7(9) . . ?
B1 Ir1 C2 132.1(7) . . ?
B5 Ir1 C2 107.5(8) . . ?
C3 Ir1 C2 36.7(6) . . ?
C1 Ir1 C2 37.2(6) . . ?
C4 Ir1 C2 61.4(7) . . ?
B6 Ir1 C5 102.4(8) . . ?
B2 Ir1 C5 164.1(8) . . ?
B1 Ir1 C5 136.4(7) . . ?
B5 Ir1 C5 135.4(8) . . ?
C3 Ir1 C5 60.1(6) . . ?
C1 Ir1 C5 35.7(6) . . ?
C4 Ir1 C5 36.9(5) . . ?
C2 Ir1 C5 60.6(6) . . ?
B6 Ir1 Ir2 50.7(7) . . ?
B2 Ir1 Ir2 79.5(7) . . ?
B1 Ir1 Ir2 49.7(6) . . ?
B5 Ir1 Ir2 74.9(6) . . ?
C3 Ir1 Ir2 142.2(5) . . ?
C1 Ir1 Ir2 140.3(4) . . ?
C4 Ir1 Ir2 116.0(5) . . ?
C2 Ir1 Ir2 176.8(5) . . ?
C5 Ir1 Ir2 116.2(5) . . ?
B4 Ir2 B1 87.8(8) . . ?
B4 Ir2 B3 47.9(9) . . ?
B1 Ir2 B3 51.0(8) . . ?
B4 Ir2 B6 48.4(9) . . ?
B1 Ir2 B6 91.9(9) . . ?
B3 Ir2 B6 84.9(9) . . ?
B4 Ir2 C15 101.3(8) . . ?
B1 Ir2 C15 148.4(9) . . ?
B3 Ir2 C15 115.3(9) . . ?
B6 Ir2 C15 116.9(8) . . ?
B4 Ir2 C14 118.5(8) . . ?
B1 Ir2 C14 112.4(9) . . ?
B3 Ir2 C14 101.2(9) . . ?
B6 Ir2 C14 153.2(8) . . ?
C15 Ir2 C14 37.0(8) . . ?
B4 Ir2 C13 154.5(8) . . ?
B1 Ir2 C13 100.1(8) . . ?
B3 Ir2 C13 121.0(9) . . ?
B6 Ir2 C13 153.4(8) . . ?
C15 Ir2 C13 60.1(8) . . ?
C14 Ir2 C13 36.2(7) . . ?
B4 Ir2 C11 117.1(9) . . ?
B1 Ir2 C11 155.0(8) . . ?
B3 Ir2 C11 149.7(9) . . ?
B6 Ir2 C11 102.3(9) . . ?
C15 Ir2 C11 35.3(7) . . ?
C14 Ir2 C11 60.0(8) . . ?
C13 Ir2 C11 58.9(8) . . ?
B4 Ir2 C12 154.1(9) . . ?
B1 Ir2 C12 117.2(8) . . ?
B3 Ir2 C12 154.9(9) . . ?
B6 Ir2 C12 119.4(8) . . ?
C15 Ir2 C12 61.4(8) . . ?
C14 Ir2 C12 60.4(7) . . ?
C13 Ir2 C12 34.2(7) . . ?
C11 Ir2 C12 37.8(7) . . ?
B4 Ir2 Ir1 75.8(7) . . ?
B1 Ir2 Ir1 49.6(7) . . ?
B3 Ir2 Ir1 76.4(8) . . ?
B6 Ir2 Ir1 48.0(5) . . ?
C15 Ir2 Ir1 162.0(6) . . ?
C14 Ir2 Ir1 158.9(6) . . ?
C13 Ir2 Ir1 127.4(5) . . ?
C11 Ir2 Ir1 130.0(6) . . ?
C12 Ir2 Ir1 114.2(6) . . ?
B11 Ir3 B7 89.2(9) . . ?
B11 Ir3 B12 49.8(8) . . ?
B7 Ir3 B12 93.9(9) . . ?
B11 Ir3 B8 45.1(9) . . ?
B7 Ir3 B8 49.6(8) . . ?
B12 Ir3 B8 80.1(9) . . ?
B11 Ir3 C25 108.1(9) . . ?
B7 Ir3 C25 160.7(8) . . ?
B12 Ir3 C25 103.7(8) . . ?
B8 Ir3 C25 140.8(8) . . ?
B11 Ir3 C23 129.1(9) . . ?
B7 Ir3 C23 102.2(8) . . ?
B12 Ir3 C23 163.9(8) . . ?
B8 Ir3 C23 110.0(8) . . ?
C25 Ir3 C23 60.5(7) . . ?
B11 Ir3 C22 163.0(9) . . ?
B7 Ir3 C22 102.7(8) . . ?
B12 Ir3 C22 139.3(7) . . ?
B8 Ir3 C22 138.0(8) . . ?
C25 Ir3 C22 58.6(7) . . ?
C23 Ir3 C22 36.9(7) . . ?
B11 Ir3 C24 102.1(9) . . ?
B7 Ir3 C24 133.0(8) . . ?
B12 Ir3 C24 128.1(8) . . ?
B8 Ir3 C24 111.3(8) . . ?
C25 Ir3 C24 36.5(7) . . ?
C23 Ir3 C24 37.2(7) . . ?
C22 Ir3 C24 61.0(7) . . ?
B11 Ir3 C21 138.3(8) . . ?
B7 Ir3 C21 131.0(8) . . ?
B12 Ir3 C21 108.0(7) . . ?
B8 Ir3 C21 171.2(8) . . ?
C25 Ir3 C21 35.3(7) . . ?
C23 Ir3 C21 61.3(7) . . ?
C22 Ir3 C21 35.5(6) . . ?
C24 Ir3 C21 61.2(7) . . ?
B11 Ir3 Ir4 78.4(7) . . ?
B7 Ir3 Ir4 50.3(6) . . ?
B12 Ir3 Ir4 49.7(5) . . ?
B8 Ir3 Ir4 71.5(7) . . ?
C25 Ir3 Ir4 140.0(6) . . ?
C23 Ir3 Ir4 144.5(6) . . ?
C22 Ir3 Ir4 118.5(5) . . ?
C24 Ir3 Ir4 176.5(5) . . ?
C21 Ir3 Ir4 116.2(5) . . ?
B9 Ir4 B12 87.9(9) . . ?
B9 Ir4 C35 124.9(9) . . ?
B12 Ir4 C35 107.8(8) . . ?
B9 Ir4 B7 49.5(8) . . ?
B12 Ir4 B7 93.6(9) . . ?
C35 Ir4 B7 158.1(8) . . ?
B9 Ir4 B10 47.8(8) . . ?
B12 Ir4 B10 50.4(8) . . ?
C35 Ir4 B10 103.9(9) . . ?
B7 Ir4 B10 86.0(9) . . ?
B9 Ir4 C34 101.3(9) . . ?
B12 Ir4 C34 140.7(9) . . ?
C35 Ir4 C34 36.9(8) . . ?
B7 Ir4 C34 121.5(9) . . ?
B10 Ir4 C34 110.4(9) . . ?
B9 Ir4 C31 162.5(9) . . ?
B12 Ir4 C31 101.2(8) . . ?
C35 Ir4 C31 38.0(7) . . ?
B7 Ir4 C31 143.0(8) . . ?
B10 Ir4 C31 129.2(9) . . ?
C34 Ir4 C31 62.3(8) . . ?
B9 Ir4 C33 112.0(8) . . ?
B12 Ir4 C33 160.1(7) . . ?
C35 Ir4 C33 61.2(8) . . ?
B7 Ir4 C33 99.6(9) . . ?
B10 Ir4 C33 145.0(9) . . ?
C34 Ir4 C33 38.0(8) . . ?
C31 Ir4 C33 59.6(8) . . ?
B9 Ir4 C32 144.4(9) . . ?
B12 Ir4 C32 126.4(8) . . ?
C35 Ir4 C32 59.3(8) . . ?
B7 Ir4 C32 111.5(9) . . ?
B10 Ir4 C32 162.5(9) . . ?
C34 Ir4 C32 60.0(8) . . ?
C31 Ir4 C32 34.3(7) . . ?
C33 Ir4 C32 34.3(7) . . ?
B9 Ir4 Ir3 77.1(7) . . ?
B12 Ir4 Ir3 50.2(6) . . ?
C35 Ir4 Ir3 151.4(6) . . ?
B7 Ir4 Ir3 49.4(6) . . ?
B10 Ir4 Ir3 76.7(7) . . ?
C34 Ir4 Ir3 169.1(7) . . ?
C31 Ir4 Ir3 120.2(6) . . ?
C33 Ir4 Ir3 132.3(7) . . ?
C32 Ir4 Ir3 115.2(6) . . ?

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
C5 C1 C2 C3 3(2) . . . . ?
C6 C1 C2 C3 177.1(17) . . . . ?
Ir1 C1 C2 C3 -62.4(13) . . . . ?
C5 C1 C2 C7 -176.1(19) . . . . ?
C6 C1 C2 C7 -2(3) . . . . ?
Ir1 C1 C2 C7 118(2) . . . . ?
C5 C1 C2 Ir1 65.7(12) . . . . ?
C6 C1 C2 Ir1 -120.5(17) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C7 C2 C3 C4 178.6(19) . . . . ?
Ir1 C2 C3 C4 -63.2(14) . . . . ?
C1 C2 C3 C8 -178.5(19) . . . . ?
C7 C2 C3 C8 1(3) . . . . ?
Ir1 C2 C3 C8 119(2) . . . . ?
C1 C2 C3 Ir1 62.3(12) . . . . ?
C7 C2 C3 Ir1 -118(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C8 C3 C4 C5 176.0(17) . . . . ?
Ir1 C3 C4 C5 -64.9(12) . . . . ?
C2 C3 C4 C9 -171.7(19) . . . . ?
C8 C3 C4 C9 6(3) . . . . ?
Ir1 C3 C4 C9 125(2) . . . . ?
C2 C3 C4 Ir1 63.1(13) . . . . ?
C8 C3 C4 Ir1 -119.1(19) . . . . ?
C2 C1 C5 C4 -4.4(19) . . . . ?
C6 C1 C5 C4 -177.6(19) . . . . ?
Ir1 C1 C5 C4 60.0(12) . . . . ?
C2 C1 C5 C10 173.5(17) . . . . ?
C6 C1 C5 C10 0(3) . . . . ?
Ir1 C1 C5 C10 -122.0(17) . . . . ?
C2 C1 C5 Ir1 -64.4(13) . . . . ?
C6 C1 C5 Ir1 122(2) . . . . ?
C3 C4 C5 C1 4(2) . . . . ?
C9 C4 C5 C1 174.1(19) . . . . ?
Ir1 C4 C5 C1 -60.0(11) . . . . ?
C3 C4 C5 C10 -174.1(17) . . . . ?
C9 C4 C5 C10 -4(3) . . . . ?
Ir1 C4 C5 C10 122.1(17) . . . . ?
C3 C4 C5 Ir1 63.8(12) . . . . ?
C9 C4 C5 Ir1 -126(2) . . . . ?
C15 C11 C12 C13 -3(2) . . . . ?
C16 C11 C12 C13 179(2) . . . . ?
Ir2 C11 C12 C13 -61.9(15) . . . . ?
C15 C11 C12 C17 -174(2) . . . . ?
C16 C11 C12 C17 8(4) . . . . ?
Ir2 C11 C12 C17 127(2) . . . . ?
C15 C11 C12 Ir2 58.7(15) . . . . ?
C16 C11 C12 Ir2 -119(3) . . . . ?
C17 C12 C13 C14 170(3) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
Ir2 C12 C13 C14 -61.7(16) . . . . ?
C17 C12 C13 C18 -5(4) . . . . ?
C11 C12 C13 C18 -174(2) . . . . ?
Ir2 C12 C13 C18 123(2) . . . . ?
C17 C12 C13 Ir2 -128(3) . . . . ?
C11 C12 C13 Ir2 62.6(14) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C18 C13 C14 C15 177(2) . . . . ?
Ir2 C13 C14 C15 -63.3(14) . . . . ?
C12 C13 C14 C19 -169(2) . . . . ?
C18 C13 C14 C19 6(4) . . . . ?
Ir2 C13 C14 C19 126(2) . . . . ?
C12 C13 C14 Ir2 65.0(18) . . . . ?
C18 C13 C14 Ir2 -120(2) . . . . ?
C12 C11 C15 C14 4(3) . . . . ?
C16 C11 C15 C14 -178(2) . . . . ?
Ir2 C11 C15 C14 65.8(16) . . . . ?
C12 C11 C15 C20 172(2) . . . . ?
C16 C11 C15 C20 -10(4) . . . . ?
Ir2 C11 C15 C20 -127(2) . . . . ?
C12 C11 C15 Ir2 -61.4(15) . . . . ?
C16 C11 C15 Ir2 117(3) . . . . ?
C13 C14 C15 C11 -4(2) . . . . ?
C19 C14 C15 C11 167(2) . . . . ?
Ir2 C14 C15 C11 -68.7(17) . . . . ?
C13 C14 C15 C20 -171(2) . . . . ?
C19 C14 C15 C20 0(3) . . . . ?
Ir2 C14 C15 C20 124(2) . . . . ?
C13 C14 C15 Ir2 64.9(15) . . . . ?
C19 C14 C15 Ir2 -124(2) . . . . ?
C25 C21 C22 C23 -1(2) . . . . ?
C26 C21 C22 C23 171(2) . . . . ?
Ir3 C21 C22 C23 -62.4(13) . . . . ?
C25 C21 C22 C27 -174.8(19) . . . . ?
C26 C21 C22 C27 -2(3) . . . . ?
Ir3 C21 C22 C27 124(2) . . . . ?
C25 C21 C22 Ir3 61.1(14) . . . . ?
C26 C21 C22 Ir3 -126(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C27 C22 C23 C24 172.6(19) . . . . ?
Ir3 C22 C23 C24 -65.1(13) . . . . ?
C21 C22 C23 C28 -178(2) . . . . ?
C27 C22 C23 C28 -5(3) . . . . ?
Ir3 C22 C23 C28 118(2) . . . . ?
C21 C22 C23 Ir3 64.3(13) . . . . ?
C27 C22 C23 Ir3 -122(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C28 C23 C24 C25 180(2) . . . . ?
Ir3 C23 C24 C25 -61.8(13) . . . . ?
C22 C23 C24 C29 -179(2) . . . . ?
C28 C23 C24 C29 -1(3) . . . . ?
Ir3 C23 C24 C29 117(2) . . . . ?
C22 C23 C24 Ir3 64.3(13) . . . . ?
C28 C23 C24 Ir3 -118(2) . . . . ?
C22 C21 C25 C24 3(2) . . . . ?
C26 C21 C25 C24 -170(2) . . . . ?
Ir3 C21 C25 C24 64.7(15) . . . . ?
C22 C21 C25 C30 175(2) . . . . ?
C26 C21 C25 C30 2(4) . . . . ?
Ir3 C21 C25 C30 -123(2) . . . . ?
C22 C21 C25 Ir3 -61.6(13) . . . . ?
C26 C21 C25 Ir3 125(2) . . . . ?
C23 C24 C25 C21 -4(2) . . . . ?
C29 C24 C25 C21 178(3) . . . . ?
Ir3 C24 C25 C21 -65.6(16) . . . . ?
C23 C24 C25 C30 -175.9(19) . . . . ?
C29 C24 C25 C30 5(4) . . . . ?
Ir3 C24 C25 C30 122(2) . . . . ?
C23 C24 C25 Ir3 62.0(13) . . . . ?
C29 C24 C25 Ir3 -117(3) . . . . ?
C35 C31 C32 C33 -4(3) . . . . ?
C36 C31 C32 C33 -175(3) . . . . ?
Ir4 C31 C32 C33 58.1(18) . . . . ?
C35 C31 C32 C37 176(2) . . . . ?
C36 C31 C32 C37 4(5) . . . . ?
Ir4 C31 C32 C37 -122(3) . . . . ?
C35 C31 C32 Ir4 -61.8(13) . . . . ?
C36 C31 C32 Ir4 127(3) . . . . ?
C31 C32 C33 C34 3(3) . . . . ?
C37 C32 C33 C34 -176(2) . . . . ?
Ir4 C32 C33 C34 60.8(15) . . . . ?
C31 C32 C33 C38 179(2) . . . . ?
C37 C32 C33 C38 0(4) . . . . ?
Ir4 C32 C33 C38 -123(2) . . . . ?
C31 C32 C33 Ir4 -57.6(18) . . . . ?
C37 C32 C33 Ir4 123(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C38 C33 C34 C35 -177(2) . . . . ?
Ir4 C33 C34 C35 63.9(14) . . . . ?
C32 C33 C34 C39 174(2) . . . . ?
C38 C33 C34 C39 -1(4) . . . . ?
Ir4 C33 C34 C39 -120(2) . . . . ?
C32 C33 C34 Ir4 -65.4(17) . . . . ?
C38 C33 C34 Ir4 119(2) . . . . ?
C33 C34 C35 C31 -1(2) . . . . ?
C39 C34 C35 C31 -175(3) . . . . ?
Ir4 C34 C35 C31 65.5(14) . . . . ?
C33 C34 C35 C40 168(2) . . . . ?
C39 C34 C35 C40 -6(4) . . . . ?
Ir4 C34 C35 C40 -125(2) . . . . ?
C33 C34 C35 Ir4 -66.2(16) . . . . ?
C39 C34 C35 Ir4 120(3) . . . . ?
C32 C31 C35 C34 3(2) . . . . ?
C36 C31 C35 C34 176(2) . . . . ?
Ir4 C31 C35 C34 -64.5(15) . . . . ?
C32 C31 C35 C40 -162(3) . . . . ?
C36 C31 C35 C40 12(4) . . . . ?
Ir4 C31 C35 C40 131(3) . . . . ?
C32 C31 C35 Ir4 67.1(16) . . . . ?
C36 C31 C35 Ir4 -119(2) . . . . ?
B3 B1 B2 B5 67.5(18) . . . . ?
Ir1 B1 B2 B5 -54.3(15) . . . . ?
Ir2 B1 B2 B5 17(2) . . . . ?
Ir1 B1 B2 B3 -121.8(13) . . . . ?
Ir2 B1 B2 B3 -50.6(12) . . . . ?
B3 B1 B2 Ir1 121.8(13) . . . . ?
Ir2 B1 B2 Ir1 71.2(9) . . . . ?
B2 B1 B3 B4 -78.4(18) . . . . ?
Ir1 B1 B3 B4 -28.0(18) . . . . ?
Ir2 B1 B3 B4 46.2(13) . . . . ?
Ir1 B1 B3 B2 50.3(11) . . . . ?
Ir2 B1 B3 B2 124.6(13) . . . . ?
B2 B1 B3 Ir2 -124.6(13) . . . . ?
Ir1 B1 B3 Ir2 -74.2(8) . . . . ?
B5 B2 B3 B4 -5.3(12) . . . . ?
B1 B2 B3 B4 113.5(15) . . . . ?
Ir1 B2 B3 B4 61.1(12) . . . . ?
B5 B2 B3 B1 -118.8(16) . . . . ?
Ir1 B2 B3 B1 -52.4(11) . . . . ?
B5 B2 B3 Ir2 -69.8(13) . . . . ?
B1 B2 B3 Ir2 49.0(11) . . . . ?
Ir1 B2 B3 Ir2 -3.4(12) . . . . ?
B1 B3 B4 B5 62.4(17) . . . . ?
B2 B3 B4 B5 5.4(13) . . . . ?
Ir2 B3 B4 B5 108.0(12) . . . . ?
B1 B3 B4 B6 5(2) . . . . ?
B2 B3 B4 B6 -52.4(17) . . . . ?
Ir2 B3 B4 B6 50.2(13) . . . . ?
B1 B3 B4 Ir2 -45.6(13) . . . . ?
B2 B3 B4 Ir2 -102.6(11) . . . . ?
B3 B4 B5 B2 -5.9(14) . . . . ?
B6 B4 B5 B2 112.2(16) . . . . ?
Ir2 B4 B5 B2 59.8(15) . . . . ?
B3 B4 B5 B6 -118.1(15) . . . . ?
Ir2 B4 B5 B6 -52.4(12) . . . . ?
B3 B4 B5 Ir1 -70.2(13) . . . . ?
B6 B4 B5 Ir1 47.8(12) . . . . ?
Ir2 B4 B5 Ir1 -4.6(15) . . . . ?
B1 B2 B5 B4 -48.3(19) . . . . ?
B3 B2 B5 B4 5.5(13) . . . . ?
Ir1 B2 B5 B4 -100.7(12) . . . . ?
B1 B2 B5 B6 14(2) . . . . ?
B3 B2 B5 B6 67.9(18) . . . . ?
Ir1 B2 B5 B6 -38.4(15) . . . . ?
B1 B2 B5 Ir1 52.5(13) . . . . ?
B3 B2 B5 Ir1 106.3(10) . . . . ?
B3 B4 B6 B5 73.7(17) . . . . ?
Ir2 B4 B6 B5 124.1(13) . . . . ?
B5 B4 B6 Ir1 -51.5(12) . . . . ?
B3 B4 B6 Ir1 22.3(19) . . . . ?
Ir2 B4 B6 Ir1 72.6(9) . . . . ?
B5 B4 B6 Ir2 -124.1(13) . . . . ?
B3 B4 B6 Ir2 -50.3(13) . . . . ?
B2 B5 B6 B4 -87(2) . . . . ?
Ir1 B5 B6 B4 -125.6(14) . . . . ?
B4 B5 B6 Ir1 125.6(14) . . . . ?
B2 B5 B6 Ir1 38.7(16) . . . . ?
B4 B5 B6 Ir2 49.6(12) . . . . ?
B2 B5 B6 Ir2 -37.4(19) . . . . ?
Ir1 B5 B6 Ir2 -76.0(8) . . . . ?
Ir3 B7 B8 B9 128.2(13) . . . . ?
Ir4 B7 B8 B9 50.9(11) . . . . ?
B9 B7 B8 B11 -92(2) . . . . ?
Ir3 B7 B8 B11 35.7(18) . . . . ?
Ir4 B7 B8 B11 -42(2) . . . . ?
B9 B7 B8 Ir3 -128.2(13) . . . . ?
Ir4 B7 B8 Ir3 -77.3(7) . . . . ?
B11 B8 B9 B10 -8.1(15) . . . . ?
B7 B8 B9 B10 -122.3(15) . . . . ?
Ir3 B8 B9 B10 -75.3(14) . . . . ?
B11 B8 B9 B7 114.2(16) . . . . ?
Ir3 B8 B9 B7 47.0(12) . . . . ?
B11 B8 B9 Ir4 58.0(16) . . . . ?
B7 B8 B9 Ir4 -56.1(11) . . . . ?
Ir3 B8 B9 Ir4 -9.2(15) . . . . ?
Ir3 B7 B9 B8 -47.9(12) . . . . ?
Ir4 B7 B9 B8 -119.6(13) . . . . ?
B8 B7 B9 B10 68.0(18) . . . . ?
Ir3 B7 B9 B10 20.1(19) . . . . ?
Ir4 B7 B9 B10 -51.5(15) . . . . ?
B8 B7 B9 Ir4 119.6(13) . . . . ?
Ir3 B7 B9 Ir4 71.7(8) . . . . ?
B8 B9 B10 B12 64.2(17) . . . . ?
B7 B9 B10 B12 7(2) . . . . ?
Ir4 B9 B10 B12 -44.2(14) . . . . ?
B8 B9 B10 B11 7.0(13) . . . . ?
B7 B9 B10 B11 -50.5(18) . . . . ?
Ir4 B9 B10 B11 -101.3(11) . . . . ?
B8 B9 B10 Ir4 108.4(12) . . . . ?
B7 B9 B10 Ir4 50.9(14) . . . . ?
B9 B8 B11 B12 -45(2) . . . . ?
B7 B8 B11 B12 20(3) . . . . ?
Ir3 B8 B11 B12 55.6(13) . . . . ?
B9 B8 B11 B10 7.7(14) . . . . ?
B7 B8 B11 B10 73.4(19) . . . . ?
Ir3 B8 B11 B10 108.8(11) . . . . ?
B9 B8 B11 Ir3 -101.1(13) . . . . ?
B7 B8 B11 Ir3 -35.4(17) . . . . ?
B9 B10 B11 B8 -7.0(13) . . . . ?
B12 B10 B11 B8 -119.5(16) . . . . ?
Ir4 B10 B11 B8 -70.2(12) . . . . ?
B9 B10 B11 B12 112.5(15) . . . . ?
Ir4 B10 B11 B12 49.3(11) . . . . ?
B9 B10 B11 Ir3 59.5(13) . . . . ?
B12 B10 B11 Ir3 -53.0(11) . . . . ?
Ir4 B10 B11 Ir3 -3.8(12) . . . . ?
B8 B11 B12 B10 64.3(18) . . . . ?
Ir3 B11 B12 B10 122.2(12) . . . . ?
B8 B11 B12 Ir4 13.1(19) . . . . ?
B10 B11 B12 Ir4 -51.2(12) . . . . ?
Ir3 B11 B12 Ir4 70.9(9) . . . . ?
B8 B11 B12 Ir3 -57.9(15) . . . . ?
B10 B11 B12 Ir3 -122.2(12) . . . . ?
B9 B10 B12 B11 -80.3(18) . . . . ?
Ir4 B10 B12 B11 -124.2(13) . . . . ?
B9 B10 B12 Ir4 43.9(14) . . . . ?
B11 B10 B12 Ir4 124.2(13) . . . . ?
B9 B10 B12 Ir3 -29.6(18) . . . . ?
B11 B10 B12 Ir3 50.7(11) . . . . ?
Ir4 B10 B12 Ir3 -73.5(8) . . . . ?

_refine_diff_density_max         3.392
_refine_diff_density_min         -4.208
_refine_diff_density_rms         0.361



