#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:58:07 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517446
loop_
_publ_author_name
'Larsen, Matthew A.'
'Oeschger, Raphael J.'
'Hartwig, John F.'
_publ_section_title
;
 Effect of Ligand Structure on the Electron Density and Activity of
 Iridium Catalysts for the Borylation of Alkanes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3415
_journal_page_last               3424
_journal_paper_doi               10.1021/acscatal.0c00152
_journal_year                    2020
_chemical_formula_sum            'C56 H99 B3 Ir N2 O7 Si2'
_chemical_formula_weight         1193.18
_chemical_name_common            Complex_6d
_space_group.centring_type       primitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                104.9530(10)
_cell_angle_beta                 111.1910(10)
_cell_angle_gamma                99.5390(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4073(5)
_cell_length_b                   14.9016(4)
_cell_length_c                   16.5120(5)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.37
_cell_volume                     3058.53(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.410
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prism
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+7.6061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9852
_reflns_number_total             11182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c00152_si_002.cif
_cod_data_source_block           Complex6d
_cod_depositor_comments          'Adding full bibliography for 4517446.cif.'
_cod_original_cell_volume        3058.52(16)
_cod_database_code               4517446
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5186(3) 0.4930(3) 0.2295(3) 0.0130(9) Uani 1 1 d . . . . .
C2 C 0.5655(4) 0.0947(4) 0.2563(4) 0.0341(12) Uiso 1 1 d . . . . .
C3 C 0.4514(8) 0.0575(6) 0.1899(7) 0.022(2) Uiso 0.518(7) 1 d . . P A 1
C4 C 0.6316(9) 0.0751(8) 0.1889(8) 0.041(3) Uiso 0.518(7) 1 d . . P A 1
H4A H 0.7057 0.1088 0.2265 0.062 Uiso 0.518(7) 1 calc R U P A 1
H4B H 0.6049 0.1000 0.1381 0.062 Uiso 0.518(7) 1 calc R U P A 1
H4C H 0.6220 0.0054 0.1633 0.062 Uiso 0.518(7) 1 calc R U P A 1
C5 C 0.6126(10) 0.0597(9) 0.3290(9) 0.052(3) Uiso 0.518(7) 1 d . . P A 1
H5A H 0.6882 0.0877 0.3567 0.078 Uiso 0.518(7) 1 calc R U P A 1
H5B H 0.5954 -0.0111 0.3040 0.078 Uiso 0.518(7) 1 calc R U P A 1
H5C H 0.5867 0.0784 0.3763 0.078 Uiso 0.518(7) 1 calc R U P A 1
C6 C 0.4050(6) -0.0329(6) 0.1172(6) 0.078(2) Uiso 0.518(7) 1 d . . P A 1
H6A H 0.3301 -0.0426 0.0860 0.117 Uiso 0.518(7) 1 calc R U P A 1
H6B H 0.4172 -0.0848 0.1425 0.117 Uiso 0.518(7) 1 calc R U P A 1
H6C H 0.4355 -0.0342 0.0728 0.117 Uiso 0.518(7) 1 calc R U P A 1
C7 C 0.3933(9) 0.0499(8) 0.2491(8) 0.046(3) Uiso 0.518(7) 1 d . . P A 1
H7A H 0.3190 0.0382 0.2121 0.069 Uiso 0.518(7) 1 calc R U P A 1
H7B H 0.4195 0.1105 0.3019 0.069 Uiso 0.518(7) 1 calc R U P A 1
H7C H 0.4038 -0.0040 0.2717 0.069 Uiso 0.518(7) 1 calc R U P A 1
C3A C 0.4761(8) 0.0556(7) 0.1637(7) 0.018(2) Uiso 0.482(7) 1 d . . P A 2
C4A C 0.6575(10) 0.0646(9) 0.2807(10) 0.053(4) Uiso 0.482(7) 1 d . . P A 2
H4A1 H 0.6975 0.0850 0.2483 0.080 Uiso 0.482(7) 1 calc R U P A 2
H4A2 H 0.6388 -0.0062 0.2630 0.080 Uiso 0.482(7) 1 calc R U P A 2
H4A3 H 0.6996 0.0942 0.3477 0.080 Uiso 0.482(7) 1 calc R U P A 2
C5A C 0.5199(10) 0.0752(9) 0.3320(9) 0.047(3) Uiso 0.482(7) 1 d . . P A 2
H5A1 H 0.5693 0.1176 0.3948 0.070 Uiso 0.482(7) 1 calc R U P A 2
H5A2 H 0.5108 0.0073 0.3280 0.070 Uiso 0.482(7) 1 calc R U P A 2
H5A3 H 0.4528 0.0893 0.3176 0.070 Uiso 0.482(7) 1 calc R U P A 2
C6A C 0.5272(10) 0.0383(9) 0.0939(9) 0.052(4) Uiso 0.482(7) 1 d . . P A 2
H6A1 H 0.5338 -0.0277 0.0797 0.078 Uiso 0.482(7) 1 calc R U P A 2
H6A2 H 0.5962 0.0851 0.1216 0.078 Uiso 0.482(7) 1 calc R U P A 2
H6A3 H 0.4835 0.0467 0.0367 0.078 Uiso 0.482(7) 1 calc R U P A 2
C7A C 0.4050(6) -0.0329(6) 0.1172(6) 0.078(2) Uiso 0.482(7) 1 d . . P A 2
H7A1 H 0.3385 -0.0286 0.1187 0.117 Uiso 0.482(7) 1 calc R U P A 2
H7A2 H 0.4293 -0.0791 0.1466 0.117 Uiso 0.482(7) 1 calc R U P A 2
H7A3 H 0.3959 -0.0551 0.0529 0.117 Uiso 0.482(7) 1 calc R U P A 2
C8 C 0.8055(3) 0.4104(3) 0.2332(3) 0.0172(10) Uani 1 1 d . . . . .
C9 C 0.7421(3) 0.3275(3) 0.1384(3) 0.0188(10) Uani 1 1 d . . . . .
C10 C 0.8637(4) 0.3745(4) 0.3095(3) 0.0262(11) Uani 1 1 d . . . . .
H10A H 0.8929 0.4271 0.3694 0.039 Uiso 1 1 calc R U . . .
H10B H 0.9200 0.3531 0.2982 0.039 Uiso 1 1 calc R U . . .
H10C H 0.8157 0.3200 0.3101 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8780(4) 0.4955(4) 0.2313(4) 0.0326(12) Uani 1 1 d . . . . .
H11A H 0.8383 0.5212 0.1854 0.049 Uiso 1 1 calc R U . . .
H11B H 0.9315 0.4738 0.2149 0.049 Uiso 1 1 calc R U . . .
H11C H 0.9112 0.5463 0.2926 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7902(4) 0.2454(4) 0.1207(4) 0.0314(12) Uani 1 1 d . . . . .
H12A H 0.8026 0.2185 0.1707 0.047 Uiso 1 1 calc R U . . .
H12B H 0.8564 0.2701 0.1185 0.047 Uiso 1 1 calc R U . . .
H12C H 0.7428 0.1944 0.0615 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7110(4) 0.3627(4) 0.0570(3) 0.0323(12) Uani 1 1 d . . . . .
H13A H 0.6558 0.3108 0.0024 0.048 Uiso 1 1 calc R U . . .
H13B H 0.7714 0.3810 0.0441 0.048 Uiso 1 1 calc R U . . .
H13C H 0.6856 0.4192 0.0716 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3683(3) 0.2933(3) -0.0605(3) 0.0188(10) Uani 1 1 d . . . . .
C15 C 0.2791(3) 0.2340(3) -0.0477(3) 0.0208(10) Uani 1 1 d . . . . .
C16 C 0.3961(4) 0.2385(4) -0.1354(3) 0.0293(12) Uani 1 1 d . . . . .
H16A H 0.4511 0.2826 -0.1400 0.044 Uiso 1 1 calc R U . . .
H16B H 0.3345 0.2125 -0.1949 0.044 Uiso 1 1 calc R U . . .
H16C H 0.4206 0.1850 -0.1199 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3521(4) 0.3883(3) -0.0735(3) 0.0268(11) Uani 1 1 d . . . . .
H17A H 0.3325 0.4229 -0.0260 0.040 Uiso 1 1 calc R U . . .
H17B H 0.2966 0.3743 -0.1350 0.040 Uiso 1 1 calc R U . . .
H17C H 0.4167 0.4287 -0.0680 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2752(4) 0.1271(3) -0.0677(3) 0.0324(13) Uani 1 1 d . . . . .
H18A H 0.3445 0.1219 -0.0336 0.049 Uiso 1 1 calc R U . . .
H18B H 0.2527 0.0950 -0.1342 0.049 Uiso 1 1 calc R U . . .
H18C H 0.2260 0.0958 -0.0481 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1716(4) 0.2435(4) -0.0993(3) 0.0317(12) Uani 1 1 d . . . . .
H19A H 0.1204 0.2033 -0.0874 0.047 Uiso 1 1 calc R U . . .
H19B H 0.1531 0.2218 -0.1659 0.047 Uiso 1 1 calc R U . . .
H19C H 0.1721 0.3114 -0.0778 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2801(3) 0.2987(3) 0.2305(3) 0.0138(9) Uani 1 1 d . . . . .
H20 H 0.2553 0.2841 0.1656 0.017 Uiso 1 1 calc R U . . .
C21 C 0.2069(3) 0.2812(3) 0.2665(3) 0.0154(9) Uani 1 1 d . . . . .
C22 C 0.2402(3) 0.3008(3) 0.3604(3) 0.0130(9) Uani 1 1 d . . . . .
C23 C 0.3489(3) 0.3381(3) 0.4168(3) 0.0107(9) Uani 1 1 d . . . . .
C24 C 0.3945(3) 0.3635(3) 0.5157(3) 0.0125(9) Uani 1 1 d . . . . .
H24 H 0.3502 0.3580 0.5462 0.015 Uiso 1 1 calc R U . . .
C25 C 0.4984(3) 0.3951(3) 0.5666(3) 0.0114(9) Uani 1 1 d . . . . .
H25 H 0.5249 0.4110 0.6318 0.014 Uiso 1 1 calc R U . . .
C26 C 0.5697(3) 0.4054(3) 0.5259(3) 0.0104(8) Uani 1 1 d . . . . .
C27 C 0.6797(3) 0.4349(3) 0.5768(3) 0.0111(9) Uani 1 1 d . . . . .
C28 C 0.7394(3) 0.4446(3) 0.5279(3) 0.0124(9) Uani 1 1 d . . . . .
C29 C 0.6896(3) 0.4270(3) 0.4328(3) 0.0117(9) Uani 1 1 d . . . . .
H29 H 0.7317 0.4360 0.4010 0.014 Uiso 1 1 calc R U . . .
C30 C 0.5271(3) 0.3861(3) 0.4298(3) 0.0103(9) Uani 1 1 d . . . . .
C31 C 0.4169(3) 0.3524(3) 0.3751(3) 0.0086(8) Uani 1 1 d . . . . .
C32 C 0.0935(3) 0.2443(4) 0.1993(3) 0.0281(11) Uani 1 1 d . . . . .
H32A H 0.0619 0.1826 0.2026 0.042 Uiso 1 1 calc R U . . .
H32B H 0.0873 0.2345 0.1363 0.042 Uiso 1 1 calc R U . . .
H32C H 0.0577 0.2918 0.2154 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8565(3) 0.4742(3) 0.5730(3) 0.0172(9) Uani 1 1 d . . . . .
H33A H 0.8823 0.5329 0.6278 0.026 Uiso 1 1 calc R U . . .
H33B H 0.8830 0.4874 0.5291 0.026 Uiso 1 1 calc R U . . .
H33C H 0.8804 0.4218 0.5916 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1655(3) 0.2872(3) 0.4041(3) 0.0150(9) Uani 1 1 d . . . . .
H34A H 0.0982 0.2909 0.3617 0.018 Uiso 1 1 calc R U . . .
H34B H 0.1915 0.3439 0.4616 0.018 Uiso 1 1 calc R U . . .
C35 C 0.0194(4) 0.0791(3) 0.3335(3) 0.0263(11) Uani 1 1 d . . . . .
H35 H 0.0419 0.0546 0.2834 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0700(5) 0.1129(5) 0.2945(5) 0.0579(18) Uani 1 1 d . . . . .
H36A H -0.1196 0.0640 0.2348 0.087 Uiso 1 1 calc R U . . .
H36B H -0.0472 0.1738 0.2854 0.087 Uiso 1 1 calc R U . . .
H36C H -0.1035 0.1236 0.3368 0.087 Uiso 1 1 calc R U . . .
C37 C -0.0196(7) -0.0080(5) 0.3582(5) 0.100(4) Uani 1 1 d . . . . .
H37A H -0.0507 0.0121 0.4013 0.150 Uiso 1 1 calc R U . . .
H37B H 0.0389 -0.0317 0.3873 0.150 Uiso 1 1 calc R U . . .
H37C H -0.0719 -0.0598 0.3017 0.150 Uiso 1 1 calc R U . . .
C38 C 0.2509(4) 0.1251(4) 0.4678(5) 0.0484(17) Uani 1 1 d . . . . .
H38 H 0.3131 0.1824 0.5089 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2712(6) 0.0751(5) 0.3866(7) 0.079(3) Uani 1 1 d . . . . .
H39A H 0.3369 0.0589 0.4092 0.118 Uiso 1 1 calc R U . . .
H39B H 0.2756 0.1185 0.3516 0.118 Uiso 1 1 calc R U . . .
H39C H 0.2144 0.0156 0.3463 0.118 Uiso 1 1 calc R U . . .
C40 C 0.2482(7) 0.0572(5) 0.5235(6) 0.086(3) Uani 1 1 d . . . . .
H40A H 0.1835 0.0040 0.4894 0.129 Uiso 1 1 calc R U . . .
H40B H 0.2518 0.0937 0.5837 0.129 Uiso 1 1 calc R U . . .
H40C H 0.3076 0.0308 0.5330 0.129 Uiso 1 1 calc R U . . .
C41 C 0.1068(5) 0.2172(4) 0.5398(4) 0.055(2) Uani 1 1 d . . . . .
H41 H 0.0839 0.1586 0.5543 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0192(5) 0.2639(7) 0.5221(5) 0.107(4) Uani 1 1 d . . . . .
H42A H 0.0061 0.2823 0.5775 0.161 Uiso 1 1 calc R U . . .
H42B H -0.0438 0.2178 0.4700 0.161 Uiso 1 1 calc R U . . .
H42C H 0.0386 0.3219 0.5074 0.161 Uiso 1 1 calc R U . . .
C43 C 0.2039(6) 0.2860(4) 0.6262(4) 0.063(2) Uani 1 1 d . . . . .
H43A H 0.2227 0.3485 0.6184 0.094 Uiso 1 1 calc R U . . .
H43B H 0.2618 0.2574 0.6345 0.094 Uiso 1 1 calc R U . . .
H43C H 0.1891 0.2958 0.6808 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7280(3) 0.4576(3) 0.6794(3) 0.0131(9) Uani 1 1 d . . . . .
H44A H 0.6834 0.4889 0.7036 0.016 Uiso 1 1 calc R U . . .
H44B H 0.7954 0.5075 0.7043 0.016 Uiso 1 1 calc R U . . .
C45 C 0.6288(3) 0.2775(3) 0.7155(3) 0.0212(10) Uani 1 1 d . . . . .
H45 H 0.5840 0.3201 0.7245 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5653(4) 0.2008(3) 0.6181(3) 0.0293(12) Uani 1 1 d . . . . .
H46A H 0.5975 0.1481 0.6108 0.044 Uiso 1 1 calc R U . . .
H46B H 0.5637 0.2308 0.5715 0.044 Uiso 1 1 calc R U . . .
H46C H 0.4942 0.1748 0.6100 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6422(4) 0.2276(4) 0.7877(4) 0.0318(12) Uani 1 1 d . . . . .
H47A H 0.5738 0.1927 0.7796 0.048 Uiso 1 1 calc R U . . .
H47B H 0.6791 0.2766 0.8500 0.048 Uiso 1 1 calc R U . . .
H47C H 0.6824 0.1817 0.7797 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8275(3) 0.4358(3) 0.8624(3) 0.0193(10) Uani 1 1 d . . . . .
H48 H 0.8432 0.3894 0.8962 0.023 Uiso 1 1 calc R U . . .
C49 C 0.7623(4) 0.4913(3) 0.8995(3) 0.0294(12) Uani 1 1 d . . . . .
H49A H 0.7998 0.5223 0.9669 0.044 Uiso 1 1 calc R U . . .
H49B H 0.6957 0.4461 0.8841 0.044 Uiso 1 1 calc R U . . .
H49C H 0.7497 0.5410 0.8713 0.044 Uiso 1 1 calc R U . . .
C50 C 0.9323(4) 0.5056(4) 0.8854(3) 0.0358(13) Uani 1 1 d . . . . .
H50A H 0.9209 0.5471 0.8475 0.054 Uiso 1 1 calc R U . . .
H50B H 0.9783 0.4682 0.8724 0.054 Uiso 1 1 calc R U . . .
H50C H 0.9644 0.5460 0.9511 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8421(4) 0.2978(3) 0.6958(3) 0.0236(11) Uani 1 1 d . . . . .
H51 H 0.9013 0.3500 0.7035 0.028 Uiso 1 1 calc R U . . .
C52 C 0.8901(5) 0.2403(4) 0.7568(4) 0.0440(15) Uani 1 1 d . . . . .
H52A H 0.8350 0.1868 0.7501 0.066 Uiso 1 1 calc R U . . .
H52B H 0.9260 0.2833 0.8216 0.066 Uiso 1 1 calc R U . . .
H52C H 0.9398 0.2143 0.7374 0.066 Uiso 1 1 calc R U . . .
C53 C 0.7917(4) 0.2318(3) 0.5928(4) 0.0338(13) Uani 1 1 d . . . . .
H53A H 0.8451 0.2102 0.5760 0.051 Uiso 1 1 calc R U . . .
H53B H 0.7603 0.2681 0.5540 0.051 Uiso 1 1 calc R U . . .
H53C H 0.7380 0.1752 0.5831 0.051 Uiso 1 1 calc R U . . .
C54 C 0.9981(8) 0.0310(6) 0.9815(7) 0.093(3) Uiso 1 1 d . . . . .
H54A H 1.0041 0.0069 0.9223 0.112 Uiso 1 1 calc R U . . .
H54B H 1.0560 0.0907 1.0224 0.112 Uiso 1 1 calc R U . . .
C55 C 0.8938(10) 0.0525(9) 0.9638(9) 0.143(4) Uiso 1 1 d . . . . .
H55A H 0.8353 -0.0052 0.9187 0.172 Uiso 1 1 calc R U . . .
H55B H 0.8852 0.0731 1.0220 0.172 Uiso 1 1 calc R U . . .
C56 C 0.8986(10) 0.1229(9) 0.9305(9) 0.145(4) Uiso 1 1 d . . . . .
H56A H 0.9562 0.1795 0.9768 0.218 Uiso 1 1 calc R U . . .
H56B H 0.8332 0.1401 0.9153 0.218 Uiso 1 1 calc R U . . .
H56C H 0.9101 0.1017 0.8745 0.218 Uiso 1 1 calc R U . . .
B1 B 0.5102(4) 0.2209(3) 0.2216(3) 0.0135(10) Uani 1 1 d . . . . .
B2 B 0.6328(4) 0.3650(3) 0.2062(3) 0.0115(10) Uani 1 1 d . . . . .
B3 B 0.4184(4) 0.3149(3) 0.0941(3) 0.0124(10) Uani 1 1 d . . . . .
N1 N 0.3826(3) 0.3346(2) 0.2822(2) 0.0110(7) Uani 1 1 d . . . . .
N2 N 0.5876(2) 0.3985(2) 0.3845(2) 0.0085(7) Uani 1 1 d . . . . .
O1 O 0.5316(3) 0.5661(2) 0.2187(2) 0.0250(7) Uani 1 1 d . . . . .
O2 O 0.5890(3) 0.1987(2) 0.2839(2) 0.0278(8) Uani 1 1 d . . . . .
O3 O 0.4361(2) 0.1377(2) 0.1563(2) 0.0280(8) Uani 1 1 d . . . . .
O4 O 0.7243(2) 0.44257(19) 0.2535(2) 0.0168(7) Uani 1 1 d . . . . .
O5 O 0.6472(2) 0.2908(2) 0.14655(19) 0.0149(6) Uani 1 1 d . . . . .
O6 O 0.4553(2) 0.3190(2) 0.02823(19) 0.0180(7) Uani 1 1 d . . . . .
O7 O 0.3100(2) 0.2758(2) 0.05131(19) 0.0171(7) Uani 1 1 d . . . . .
Si1 Si 0.13620(10) 0.17389(8) 0.43551(9) 0.0193(3) Uani 1 1 d . . . . .
Si2 Si 0.75444(9) 0.36106(8) 0.73458(8) 0.0135(2) Uani 1 1 d . . . . .
Ir1 Ir 0.50586(2) 0.36522(2) 0.23530(2) 0.00859(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Ir1 171.6(4) . . ?
C5 C2 O2 114.6(6) . . ?
C4A C2 O2 111.6(7) . . ?
C4A C2 C3A 125.5(8) . . ?
O2 C2 C3A 106.1(5) . . ?
C5 C2 C3 124.4(8) . . ?
O2 C2 C3 104.7(5) . . ?
C4A C2 C5A 103.3(8) . . ?
O2 C2 C5A 100.2(5) . . ?
C3A C2 C5A 107.1(7) . . ?
C5 C2 C4 104.8(7) . . ?
O2 C2 C4 99.5(5) . . ?
C3 C2 C4 105.7(7) . . ?
C6 C3 O3 111.9(8) . . ?
C6 C3 C7 103.0(8) . . ?
O3 C3 C7 109.6(8) . . ?
C6 C3 C2 124.2(8) . . ?
O3 C3 C2 101.9(6) . . ?
C7 C3 C2 105.6(8) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C3A C2 103.7(6) . . ?
O3 C3A C6A 105.9(8) . . ?
C2 C3A C6A 104.3(8) . . ?
C2 C4A H4A1 109.5 . . ?
C2 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2 C5A H5A1 109.5 . . ?
C2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C3A C6A H6A1 109.5 . . ?
C3A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C3A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
O4 C8 C11 108.8(4) . . ?
O4 C8 C10 107.5(3) . . ?
C11 C8 C10 110.5(4) . . ?
O4 C8 C9 101.9(3) . . ?
C11 C8 C9 114.7(4) . . ?
C10 C8 C9 112.7(4) . . ?
O5 C9 C13 106.6(3) . . ?
O5 C9 C12 108.8(4) . . ?
C13 C9 C12 110.6(4) . . ?
O5 C9 C8 101.4(3) . . ?
C13 C9 C8 113.6(4) . . ?
C12 C9 C8 115.1(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 C16 108.7(3) . . ?
O6 C14 C17 106.8(3) . . ?
C16 C14 C17 109.5(4) . . ?
O6 C14 C15 102.3(3) . . ?
C16 C14 C15 115.5(4) . . ?
C17 C14 C15 113.4(4) . . ?
O7 C15 C19 108.8(4) . . ?
O7 C15 C18 106.3(4) . . ?
C19 C15 C18 110.2(4) . . ?
O7 C15 C14 102.5(3) . . ?
C19 C15 C14 115.3(4) . . ?
C18 C15 C14 113.0(4) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 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 . . ?
N1 C20 C21 123.9(4) . . ?
N1 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 C32 122.9(4) . . ?
C20 C21 C32 117.4(4) . . ?
C21 C22 C23 117.6(4) . . ?
C21 C22 C34 122.4(4) . . ?
C23 C22 C34 120.0(4) . . ?
C31 C23 C22 119.2(4) . . ?
C31 C23 C24 117.2(4) . . ?
C22 C23 C24 123.6(4) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 122.3(4) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C30 C26 C27 119.0(4) . . ?
C30 C26 C25 117.0(4) . . ?
C27 C26 C25 123.9(4) . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C44 121.9(4) . . ?
C26 C27 C44 120.7(4) . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 C33 122.8(4) . . ?
C29 C28 C33 118.0(4) . . ?
N2 C29 C28 124.0(4) . . ?
N2 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
N2 C30 C26 122.1(4) . . ?
N2 C30 C31 116.9(4) . . ?
C26 C30 C31 121.0(4) . . ?
N1 C31 C23 122.6(4) . . ?
N1 C31 C30 117.0(3) . . ?
C23 C31 C30 120.4(4) . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C34 Si1 121.4(3) . . ?
C22 C34 H34A 107.0 . . ?
Si1 C34 H34A 107.0 . . ?
C22 C34 H34B 107.0 . . ?
Si1 C34 H34B 107.0 . . ?
H34A C34 H34B 106.7 . . ?
C36 C35 C37 106.5(6) . . ?
C36 C35 Si1 115.6(4) . . ?
C37 C35 Si1 111.9(4) . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
Si1 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 108.5(5) . . ?
C39 C38 Si1 113.9(4) . . ?
C40 C38 Si1 114.7(5) . . ?
C39 C38 H38 106.4 . . ?
C40 C38 H38 106.4 . . ?
Si1 C38 H38 106.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 110.0(6) . . ?
C42 C41 Si1 113.5(5) . . ?
C43 C41 Si1 112.2(4) . . ?
C42 C41 H41 106.9 . . ?
C43 C41 H41 106.9 . . ?
Si1 C41 H41 106.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C44 Si2 122.9(3) . . ?
C27 C44 H44A 106.6 . . ?
Si2 C44 H44A 106.6 . . ?
C27 C44 H44B 106.6 . . ?
Si2 C44 H44B 106.6 . . ?
H44A C44 H44B 106.6 . . ?
C47 C45 C46 109.1(4) . . ?
C47 C45 Si2 113.2(3) . . ?
C46 C45 Si2 116.3(3) . . ?
C47 C45 H45 105.8 . . ?
C46 C45 H45 105.8 . . ?
Si2 C45 H45 105.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 110.3(4) . . ?
C49 C48 Si2 112.5(3) . . ?
C50 C48 Si2 112.6(3) . . ?
C49 C48 H48 107.0 . . ?
C50 C48 H48 107.0 . . ?
Si2 C48 H48 107.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 109.5(4) . . ?
C52 C51 Si2 112.9(3) . . ?
C53 C51 Si2 114.8(3) . . ?
C52 C51 H51 106.4 . . ?
C53 C51 H51 106.4 . . ?
Si2 C51 H51 106.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C54 C55 107.7(12) 2_757 . ?
C54 C54 H54A 110.2 2_757 . ?
C55 C54 H54A 110.2 . . ?
C54 C54 H54B 110.2 2_757 . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C56 C55 C54 104.0(11) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 B1 O2 110.3(4) . . ?
O3 B1 Ir1 126.9(3) . . ?
O2 B1 Ir1 122.7(3) . . ?
O5 B2 O4 109.4(4) . . ?
O5 B2 Ir1 128.0(3) . . ?
O4 B2 Ir1 122.3(3) . . ?
O6 B3 O7 109.9(4) . . ?
O6 B3 Ir1 126.1(3) . . ?
O7 B3 Ir1 123.9(3) . . ?
C20 N1 C31 117.1(3) . . ?
C20 N1 Ir1 127.8(3) . . ?
C31 N1 Ir1 115.1(3) . . ?
C29 N2 C30 118.2(3) . . ?
C29 N2 Ir1 125.5(3) . . ?
C30 N2 Ir1 116.3(3) . . ?
B1 O2 C2 108.1(4) . . ?
B1 O3 C3A 108.9(5) . . ?
B1 O3 C3 108.3(5) . . ?
B2 O4 C8 108.2(3) . . ?
B2 O5 C9 108.7(3) . . ?
B3 O6 C14 109.2(3) . . ?
B3 O7 C15 107.5(3) . . ?
C38 Si1 C35 110.8(2) . . ?
C38 Si1 C41 109.6(3) . . ?
C35 Si1 C41 111.5(2) . . ?
C38 Si1 C34 111.6(2) . . ?
C35 Si1 C34 108.7(2) . . ?
C41 Si1 C34 104.5(2) . . ?
C51 Si2 C45 114.7(2) . . ?
C51 Si2 C48 108.9(2) . . ?
C45 Si2 C48 108.5(2) . . ?
C51 Si2 C44 110.7(2) . . ?
C45 Si2 C44 110.74(19) . . ?
C48 Si2 C44 102.53(18) . . ?
C1 Ir1 B2 88.10(17) . . ?
C1 Ir1 B3 86.75(17) . . ?
B2 Ir1 B3 86.31(18) . . ?
C1 Ir1 B1 166.63(17) . . ?
B2 Ir1 B1 79.73(18) . . ?
B3 Ir1 B1 86.96(18) . . ?
C1 Ir1 N2 100.79(14) . . ?
B2 Ir1 N2 96.97(15) . . ?
B3 Ir1 N2 171.84(15) . . ?
B1 Ir1 N2 86.28(15) . . ?
C1 Ir1 N1 106.48(14) . . ?
B2 Ir1 N1 164.21(15) . . ?
B3 Ir1 N1 100.26(16) . . ?
B1 Ir1 N1 86.25(15) . . ?
N2 Ir1 N1 74.74(12) . . ?
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 O1 1.145(5) . ?
C1 Ir1 1.913(4) . ?
C2 C5 1.423(13) . ?
C2 C4A 1.424(14) . ?
C2 O2 1.440(6) . ?
C2 C3A 1.485(11) . ?
C2 C3 1.514(11) . ?
C2 C5A 1.674(13) . ?
C2 C4 1.709(12) . ?
C3 C6 1.411(12) . ?
C3 O3 1.458(10) . ?
C3 C7 1.512(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3A O3 1.450(10) . ?
C3A C6A 1.569(17) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C8 O4 1.449(5) . ?
C8 C11 1.517(6) . ?
C8 C10 1.520(6) . ?
C8 C9 1.551(6) . ?
C9 O5 1.452(5) . ?
C9 C13 1.514(6) . ?
C9 C12 1.519(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O6 1.445(5) . ?
C14 C16 1.517(6) . ?
C14 C17 1.529(6) . ?
C14 C15 1.547(7) . ?
C15 O7 1.454(5) . ?
C15 C19 1.526(6) . ?
C15 C18 1.528(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.336(5) . ?
C20 C21 1.406(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(6) . ?
C21 C32 1.509(6) . ?
C22 C23 1.420(6) . ?
C22 C34 1.512(6) . ?
C23 C31 1.406(6) . ?
C23 C24 1.437(6) . ?
C24 C25 1.350(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(6) . ?
C25 H25 0.9500 . ?
C26 C30 1.408(6) . ?
C26 C27 1.423(6) . ?
C27 C28 1.390(6) . ?
C27 C44 1.498(5) . ?
C28 C29 1.400(6) . ?
C28 C33 1.507(6) . ?
C29 N2 1.322(5) . ?
C29 H29 0.9500 . ?
C30 N2 1.356(5) . ?
C30 C31 1.434(6) . ?
C31 N1 1.366(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si1 1.916(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.452(8) . ?
C35 C37 1.538(7) . ?
C35 Si1 1.897(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.509(10) . ?
C38 C40 1.537(8) . ?
C38 Si1 1.873(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.514(11) . ?
C41 C43 1.540(8) . ?
C41 Si1 1.898(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si2 1.910(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47 1.533(6) . ?
C45 C46 1.540(6) . ?
C45 Si2 1.888(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.535(6) . ?
C48 C50 1.538(6) . ?
C48 Si2 1.896(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.537(7) . ?
C51 C53 1.548(7) . ?
C51 Si2 1.887(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C54 1.230(15) 2_757 ?
C54 C55 1.528(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.306(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
B1 O3 1.371(5) . ?
B1 O2 1.383(6) . ?
B1 Ir1 2.117(5) . ?
B2 O5 1.378(5) . ?
B2 O4 1.403(5) . ?
B2 Ir1 2.052(5) . ?
B3 O6 1.382(6) . ?
B3 O7 1.402(6) . ?
B3 Ir1 2.061(5) . ?
N1 Ir1 2.207(3) . ?
N2 Ir1 2.187(3) . ?
