#------------------------------------------------------------------------------
#$Date: 2020-07-03 04:18:35 +0300 (Fri, 03 Jul 2020) $
#$Revision: 253684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558481.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_1558481
loop_
_publ_author_name
'Poitiers, Nadine Elisabeth'
'Giarrana, Luisa'
'Huch, Volker'
'Zimmer, Michael'
'Scheschkewitz, David'
_publ_section_title
;
 Exohedral functionalization vs. core expansion of siliconoids with Group
 9 metals: catalytic activity in alkene isomerization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02861D
_journal_year                    2020
_chemical_formula_moiety         'C98 H150 Cl Ir N2 Si7, 0.5(C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ir N2 Si7'
_chemical_formula_weight         1823.56
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.174(4)
_cell_angle_beta                 96.576(4)
_cell_angle_gamma                109.461(4)
_cell_formula_units_Z            2
_cell_length_a                   16.5707(18)
_cell_length_b                   16.9084(19)
_cell_length_c                   21.231(2)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    232(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.50
_cell_volume                     5278.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      232(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86047
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.228
_diffrn_reflns_theta_min         1.337
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.203
_refine_diff_density_max         2.194
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         23228
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16885
_reflns_number_total             23228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02861d2.cif
_cod_data_source_block           sh3975
_cod_database_code               1558481
_shelx_shelxl_version_number     2018/3
_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   0.742
_shelx_estimated_absorpt_t_max   0.763
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
Ir Ir 0.33232(2) 0.25469(2) 0.60137(2) 0.03560(7) Uani 1 1 d . . . . .
Si1 Si 0.19398(7) 0.28543(7) 0.74787(5) 0.0308(2) Uani 1 1 d . . . . .
Si2 Si 0.15786(7) 0.18221(7) 0.80710(5) 0.0342(3) Uani 1 1 d . . . . .
Si3 Si 0.23018(7) 0.30290(7) 0.64937(5) 0.0320(2) Uani 1 1 d . . . . .
Si4 Si 0.31389(7) 0.41374(7) 0.76436(5) 0.0292(2) Uani 1 1 d . . . . .
Si5 Si 0.22779(7) 0.49837(7) 0.74767(5) 0.0291(2) Uani 1 1 d . . . . .
Si6 Si 0.12383(6) 0.35409(7) 0.68899(5) 0.0280(2) Uani 1 1 d . . . . .
Si7 Si 0.41008(7) 0.37416(7) 0.69698(5) 0.0303(2) Uani 1 1 d . . . . .
Cl Cl 0.11482(8) 0.25255(8) 0.88352(5) 0.0524(3) Uani 1 1 d . . . . .
N1 N 0.5042(2) 0.4698(2) 0.69050(16) 0.0347(8) Uani 1 1 d . . . . .
N2 N 0.5143(2) 0.3867(2) 0.74905(16) 0.0349(8) Uani 1 1 d . . . . .
C1 C 0.2744(3) 0.2192(4) 0.4947(2) 0.0605(14) Uani 1 1 d . . . . .
H1 H 0.223370 0.235884 0.485842 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3458(4) 0.2536(5) 0.4595(3) 0.087(2) Uani 1 1 d . . . . .
H2A H 0.351427 0.313455 0.460361 0.104 Uiso 1 1 calc R U . . .
H2B H 0.327769 0.216108 0.412506 0.104 Uiso 1 1 calc R U . . .
C3 C 0.4351(4) 0.2568(4) 0.4887(3) 0.0785(18) Uani 1 1 d . . . . .
H3A H 0.480661 0.307885 0.483671 0.094 Uiso 1 1 calc R U . . .
H3B H 0.442656 0.203266 0.463454 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4471(3) 0.2637(4) 0.5625(2) 0.0541(13) Uani 1 1 d . . . . .
H4 H 0.500609 0.313747 0.591214 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4244(3) 0.1910(3) 0.5850(2) 0.0521(13) Uani 1 1 d . . . . .
H5 H 0.464752 0.199708 0.626673 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3828(3) 0.0965(4) 0.5406(3) 0.0653(15) Uani 1 1 d . . . . .
H6A H 0.367023 0.058318 0.568517 0.078 Uiso 1 1 calc R U . . .
H6B H 0.426151 0.081383 0.517366 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3013(4) 0.0766(4) 0.4886(3) 0.0725(16) Uani 1 1 d . . . . .
H7A H 0.260282 0.016033 0.480931 0.087 Uiso 1 1 calc R U . . .
H7B H 0.318067 0.079761 0.446313 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2543(3) 0.1407(3) 0.5095(2) 0.0510(12) Uani 1 1 d . . . . .
H8 H 0.191787 0.111586 0.509896 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5606(2) 0.4544(3) 0.73100(19) 0.0342(9) Uani 1 1 d . . . . .
C10 C 0.5244(3) 0.5264(3) 0.6461(2) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.4378(3) 0.5013(4) 0.5988(3) 0.0579(13) Uani 1 1 d . . . . .
H11A H 0.445923 0.537205 0.569321 0.087 Uiso 1 1 calc R U . . .
H11B H 0.395233 0.511469 0.624380 0.087 Uiso 1 1 calc R U . . .
H11C H 0.416612 0.439261 0.572327 0.087 Uiso 1 1 calc R U . . .
C12 C 0.5578(3) 0.6236(3) 0.6867(3) 0.0591(13) Uani 1 1 d . . . . .
H12A H 0.566579 0.658912 0.656868 0.089 Uiso 1 1 calc R U . . .
H12B H 0.613005 0.639605 0.717372 0.089 Uiso 1 1 calc R U . . .
H12C H 0.515124 0.634448 0.711894 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5911(3) 0.5089(4) 0.6059(3) 0.0585(13) Uani 1 1 d . . . . .
H13A H 0.571877 0.445926 0.582869 0.088 Uiso 1 1 calc R U . . .
H13B H 0.647855 0.529472 0.636020 0.088 Uiso 1 1 calc R U . . .
H13C H 0.596048 0.540335 0.573413 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6572(3) 0.5039(3) 0.7533(2) 0.0423(10) Uani 1 1 d . . . . .
C15 C 0.6924(3) 0.5819(4) 0.8055(3) 0.0601(14) Uani 1 1 d . . . . .
H15 H 0.655368 0.607044 0.825865 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7831(4) 0.6237(4) 0.8284(3) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.807187 0.676191 0.865042 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8368(3) 0.5888(5) 0.7978(3) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.897964 0.617883 0.812920 0.102 Uiso 1 1 calc R U . . .
C18 C 0.8021(3) 0.5104(4) 0.7444(3) 0.0720(16) Uani 1 1 d . . . . .
H18 H 0.839501 0.486076 0.723743 0.086 Uiso 1 1 calc R U . . .
C19 C 0.7133(3) 0.4691(3) 0.7224(3) 0.0539(12) Uani 1 1 d . . . . .
H19 H 0.689651 0.416469 0.685819 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5408(2) 0.3481(3) 0.7992(2) 0.0468(11) Uani 1 1 d D . . . .
C21 C 0.4577(3) 0.2748(3) 0.7991(3) 0.0582(13) Uani 1 1 d D . . . .
H21A H 0.435348 0.230635 0.755062 0.087 Uiso 1 1 calc R U . . .
H21B H 0.413978 0.299257 0.810442 0.087 Uiso 1 1 calc R U . . .
H21C H 0.470536 0.247490 0.831876 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5758(4) 0.4184(4) 0.8676(2) 0.099(3) Uani 1 1 d D . . . .
H22A H 0.631401 0.462597 0.868309 0.148 Uiso 1 1 calc R U . . .
H22B H 0.584213 0.391100 0.901444 0.148 Uiso 1 1 calc R U . . .
H22C H 0.534079 0.446414 0.876937 0.148 Uiso 1 1 calc R U . . .
C23 C 0.6072(4) 0.3071(5) 0.7783(4) 0.098(2) Uani 1 1 d D . . . .
H23A H 0.586392 0.270383 0.731676 0.148 Uiso 1 1 calc R U . . .
H23B H 0.613681 0.271160 0.805886 0.148 Uiso 1 1 calc R U . . .
H23C H 0.663409 0.353842 0.784011 0.148 Uiso 1 1 calc R U . . .
C24 C -0.0005(2) 0.3188(3) 0.6596(2) 0.0341(9) Uani 1 1 d . . . . .
C25 C -0.0416(3) 0.2907(3) 0.5904(2) 0.0375(9) Uani 1 1 d . . . . .
C26 C -0.1317(3) 0.2661(3) 0.5720(2) 0.0476(11) Uani 1 1 d . . . . .
H26 H -0.158399 0.246454 0.526315 0.057 Uiso 1 1 calc R U . . .
C27 C -0.1842(3) 0.2692(3) 0.6187(2) 0.0480(11) Uani 1 1 d . . . . .
C28 C -0.1437(3) 0.2974(3) 0.6854(2) 0.0472(11) Uani 1 1 d . . . . .
H28 H -0.178179 0.300253 0.717540 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0539(2) 0.3217(3) 0.7072(2) 0.0385(10) Uani 1 1 d . . . . .
C30 C 0.0097(3) 0.2868(3) 0.5361(2) 0.0402(10) Uani 1 1 d . . . . .
H30 H 0.069429 0.332790 0.555629 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0194(4) 0.1981(3) 0.5132(3) 0.0646(14) Uani 1 1 d . . . . .
H31A H -0.038134 0.151339 0.493571 0.097 Uiso 1 1 calc R U . . .
H31B H 0.047279 0.187620 0.551216 0.097 Uiso 1 1 calc R U . . .
H31C H 0.055166 0.198564 0.480059 0.097 Uiso 1 1 calc R U . . .
C32 C -0.0295(3) 0.3068(4) 0.4757(2) 0.0665(15) Uani 1 1 d . . . . .
H32A H -0.084507 0.258351 0.451520 0.100 Uiso 1 1 calc R U . . .
H32B H 0.011239 0.313491 0.446230 0.100 Uiso 1 1 calc R U . . .
H32C H -0.039810 0.361097 0.491133 0.100 Uiso 1 1 calc R U . . .
C33 C -0.2830(3) 0.2436(4) 0.5974(3) 0.0628(14) Uani 1 1 d . . . . .
H33 H -0.304913 0.258791 0.638579 0.075 Uiso 1 1 calc R U . . .
C34 C -0.3043(4) 0.2959(5) 0.5547(3) 0.095(2) Uani 1 1 d . . . . .
H34A H -0.286899 0.279810 0.512540 0.143 Uiso 1 1 calc R U . . .
H34B H -0.272783 0.358672 0.577936 0.143 Uiso 1 1 calc R U . . .
H34C H -0.366921 0.282711 0.546078 0.143 Uiso 1 1 calc R U . . .
C35 C -0.3277(4) 0.1465(5) 0.5640(4) 0.119(3) Uani 1 1 d . . . . .
H35A H -0.389557 0.132067 0.547274 0.179 Uiso 1 1 calc R U . . .
H35B H -0.321218 0.116045 0.596007 0.179 Uiso 1 1 calc R U . . .
H35C H -0.301543 0.128061 0.527092 0.179 Uiso 1 1 calc R U . . .
C36 C -0.0205(3) 0.3480(3) 0.7823(2) 0.0445(11) Uani 1 1 d . . . . .
H36 H 0.043531 0.362303 0.790990 0.053 Uiso 1 1 calc R U . . .
C37 C -0.0355(3) 0.4290(4) 0.8212(2) 0.0611(14) Uani 1 1 d . . . . .
H37A H -0.012902 0.476248 0.802282 0.092 Uiso 1 1 calc R U . . .
H37B H -0.005225 0.448254 0.867637 0.092 Uiso 1 1 calc R U . . .
H37C H -0.097833 0.414378 0.818406 0.092 Uiso 1 1 calc R U . . .
C38 C -0.0627(3) 0.2711(4) 0.8080(3) 0.0618(14) Uani 1 1 d . . . . .
H38A H -0.049227 0.220808 0.785329 0.093 Uiso 1 1 calc R U . . .
H38B H -0.125760 0.254871 0.799105 0.093 Uiso 1 1 calc R U . . .
H38C H -0.039745 0.288811 0.855771 0.093 Uiso 1 1 calc R U . . .
C39 C 0.2903(2) 0.5834(3) 0.70717(19) 0.0306(8) Uani 1 1 d . . . . .
C40 C 0.2704(3) 0.5793(3) 0.63946(19) 0.0331(9) Uani 1 1 d . . . . .
C41 C 0.3192(3) 0.6504(3) 0.6199(2) 0.0397(10) Uani 1 1 d . . . . .
H41 H 0.306533 0.645938 0.574477 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3847(3) 0.7262(3) 0.6631(2) 0.0406(10) Uani 1 1 d . . . . .
C43 C 0.4047(3) 0.7290(3) 0.7292(2) 0.0413(10) Uani 1 1 d . . . . .
H43 H 0.449733 0.779544 0.759929 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3607(3) 0.6598(3) 0.7516(2) 0.0362(9) Uani 1 1 d . . . . .
C45 C 0.1959(3) 0.5038(3) 0.5864(2) 0.0381(10) Uani 1 1 d . . . . .
H45 H 0.160423 0.465080 0.609108 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2271(3) 0.4478(3) 0.5345(2) 0.0477(11) Uani 1 1 d . . . . .
H46A H 0.177046 0.403952 0.499991 0.072 Uiso 1 1 calc R U . . .
H46B H 0.257600 0.418237 0.555601 0.072 Uiso 1 1 calc R U . . .
H46C H 0.266719 0.485399 0.514489 0.072 Uiso 1 1 calc R U . . .
C47 C 0.1357(3) 0.5393(3) 0.5511(2) 0.0575(13) Uani 1 1 d . . . . .
H47A H 0.166393 0.570485 0.523184 0.086 Uiso 1 1 calc R U . . .
H47B H 0.119802 0.579513 0.584331 0.086 Uiso 1 1 calc R U . . .
H47C H 0.082979 0.490173 0.523419 0.086 Uiso 1 1 calc R U . . .
C48 C 0.4283(3) 0.8041(3) 0.6395(2) 0.0528(12) Uani 1 1 d . . . . .
H48 H 0.424868 0.779832 0.591051 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5246(4) 0.8557(4) 0.6729(3) 0.0788(18) Uani 1 1 d . . . . .
H49A H 0.554872 0.815149 0.670355 0.118 Uiso 1 1 calc R U . . .
H49B H 0.530179 0.887307 0.719512 0.118 Uiso 1 1 calc R U . . .
H49C H 0.550446 0.897775 0.650358 0.118 Uiso 1 1 calc R U . . .
C50 C 0.3749(5) 0.8632(4) 0.6471(4) 0.098(2) Uani 1 1 d . . . . .
H50A H 0.392987 0.904078 0.622044 0.147 Uiso 1 1 calc R U . . .
H50B H 0.384912 0.896231 0.693979 0.147 Uiso 1 1 calc R U . . .
H50C H 0.312994 0.826658 0.629966 0.147 Uiso 1 1 calc R U . . .
C51 C 0.3906(3) 0.6709(3) 0.8252(2) 0.0446(11) Uani 1 1 d . . . . .
H51 H 0.349780 0.619074 0.834013 0.054 Uiso 1 1 calc R U . . .
C52 C 0.4824(3) 0.6701(4) 0.8413(3) 0.0682(16) Uani 1 1 d . . . . .
H52A H 0.482830 0.614016 0.814911 0.102 Uiso 1 1 calc R U . . .
H52B H 0.498773 0.677923 0.888485 0.102 Uiso 1 1 calc R U . . .
H52C H 0.524003 0.717985 0.830595 0.102 Uiso 1 1 calc R U . . .
C53 C 0.3828(4) 0.7533(3) 0.8712(3) 0.0719(16) Uani 1 1 d . . . . .
H53A H 0.423540 0.805900 0.865290 0.108 Uiso 1 1 calc R U . . .
H53B H 0.396456 0.755324 0.917385 0.108 Uiso 1 1 calc R U . . .
H53C H 0.323348 0.750770 0.859989 0.108 Uiso 1 1 calc R U . . .
C54 C 0.1843(3) 0.5646(3) 0.81482(19) 0.0352(9) Uani 1 1 d . . . . .
C55 C 0.1381(3) 0.6139(3) 0.7948(2) 0.0428(10) Uani 1 1 d . . . . .
C56 C 0.1094(3) 0.6672(3) 0.8417(3) 0.0543(12) Uani 1 1 d . . . . .
H56 H 0.078795 0.699334 0.827169 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1245(4) 0.6741(3) 0.9082(3) 0.0615(14) Uani 1 1 d . . . . .
C58 C 0.1670(3) 0.6247(3) 0.9270(2) 0.0563(13) Uani 1 1 d . . . . .
H58 H 0.176752 0.628213 0.972304 0.068 Uiso 1 1 calc R U . . .
C59 C 0.1971(3) 0.5694(3) 0.8835(2) 0.0430(10) Uani 1 1 d . . . . .
C60 C 0.1143(3) 0.6109(3) 0.7224(2) 0.0459(11) Uani 1 1 d . . . . .
H60 H 0.139962 0.572496 0.695189 0.055 Uiso 1 1 calc R U . . .
C61 C 0.0143(3) 0.5700(4) 0.6944(3) 0.0643(14) Uani 1 1 d . . . . .
H61A H 0.001918 0.567200 0.647925 0.096 Uiso 1 1 calc R U . . .
H61B H -0.012797 0.606361 0.720118 0.096 Uiso 1 1 calc R U . . .
H61C H -0.009244 0.510785 0.697581 0.096 Uiso 1 1 calc R U . . .
C62 C 0.1549(3) 0.7040(3) 0.7153(3) 0.0615(14) Uani 1 1 d . . . . .
H62A H 0.140253 0.700065 0.668688 0.092 Uiso 1 1 calc R U . . .
H62B H 0.218141 0.726804 0.730589 0.092 Uiso 1 1 calc R U . . .
H62C H 0.131610 0.743513 0.742062 0.092 Uiso 1 1 calc R U . . .
C63 C 0.0892(5) 0.7309(5) 0.9571(3) 0.099(2) Uani 1 1 d . . . . .
H63 H 0.063525 0.760377 0.930506 0.118 Uiso 1 1 calc R U . . .
C64 C 0.1578(8) 0.8003(7) 1.0072(6) 0.222(7) Uani 1 1 d . . . . .
H64A H 0.202833 0.830292 0.986666 0.332 Uiso 1 1 calc R U . . .
H64B H 0.182852 0.776337 1.037610 0.332 Uiso 1 1 calc R U . . .
H64C H 0.135133 0.842021 1.031755 0.332 Uiso 1 1 calc R U . . .
C65 C 0.0129(6) 0.6740(6) 0.9786(4) 0.128(3) Uani 1 1 d . . . . .
H65A H -0.025990 0.625078 0.939977 0.192 Uiso 1 1 calc R U . . .
H65B H -0.018935 0.709278 0.998360 0.192 Uiso 1 1 calc R U . . .
H65C H 0.034826 0.651036 1.011300 0.192 Uiso 1 1 calc R U . . .
C66 C 0.2383(3) 0.5141(3) 0.9121(2) 0.0515(12) Uani 1 1 d . . . . .
H66 H 0.237224 0.464885 0.874024 0.062 Uiso 1 1 calc R U . . .
C67 C 0.3329(4) 0.5662(5) 0.9489(3) 0.088(2) Uani 1 1 d . . . . .
H67A H 0.366907 0.588759 0.918790 0.132 Uiso 1 1 calc R U . . .
H67B H 0.356290 0.528028 0.965269 0.132 Uiso 1 1 calc R U . . .
H67C H 0.336091 0.615322 0.986450 0.132 Uiso 1 1 calc R U . . .
C68 C 0.1873(4) 0.4731(3) 0.9590(3) 0.0681(15) Uani 1 1 d . . . . .
H68A H 0.125741 0.442217 0.936904 0.102 Uiso 1 1 calc R U . . .
H68B H 0.193447 0.519547 0.999586 0.102 Uiso 1 1 calc R U . . .
H68C H 0.210436 0.431667 0.970288 0.102 Uiso 1 1 calc R U . . .
C69 C 0.0616(3) 0.0694(3) 0.7762(2) 0.0449(11) Uani 1 1 d . . . . .
C70 C 0.0064(3) 0.0309(3) 0.7118(2) 0.0473(11) Uani 1 1 d . . . . .
C71 C -0.0539(3) -0.0560(3) 0.6937(3) 0.0650(15) Uani 1 1 d . . . . .
H71 H -0.089468 -0.081780 0.650228 0.078 Uiso 1 1 calc R U . . .
C72 C -0.0640(4) -0.1058(3) 0.7360(4) 0.0735(17) Uani 1 1 d . . . . .
C73 C -0.0150(4) -0.0665(4) 0.7985(3) 0.0741(17) Uani 1 1 d . . . . .
H73 H -0.023901 -0.098992 0.828637 0.089 Uiso 1 1 calc R U . . .
C74 C 0.0485(3) 0.0197(3) 0.8220(3) 0.0570(13) Uani 1 1 d . . . . .
C75 C 0.0089(3) 0.0784(3) 0.6599(2) 0.0499(12) Uani 1 1 d . . . . .
H75 H 0.051179 0.140238 0.680995 0.060 Uiso 1 1 calc R U . . .
C76 C 0.0405(4) 0.0351(4) 0.6000(3) 0.0734(16) Uani 1 1 d . . . . .
H76A H -0.001525 -0.024828 0.577252 0.110 Uiso 1 1 calc R U . . .
H76B H 0.097149 0.033504 0.615583 0.110 Uiso 1 1 calc R U . . .
H76C H 0.045929 0.069103 0.569260 0.110 Uiso 1 1 calc R U . . .
C77 C -0.0802(3) 0.0805(4) 0.6362(3) 0.0679(15) Uani 1 1 d . . . . .
H77A H -0.075464 0.114613 0.605498 0.102 Uiso 1 1 calc R U . . .
H77B H -0.099910 0.107738 0.674371 0.102 Uiso 1 1 calc R U . . .
H77C H -0.122190 0.020563 0.613525 0.102 Uiso 1 1 calc R U . . .
C78 C -0.1251(5) -0.2040(4) 0.7099(5) 0.121(3) Uani 1 1 d D . . . .
H78A H -0.088540 -0.218190 0.742131 0.145 Uiso 0.463(17) 1 calc R U P A 1
H78B H -0.123575 -0.208670 0.755541 0.145 Uiso 0.537(17) 1 calc R U P A 2
C79A C -0.1945(13) -0.2220(15) 0.7428(13) 0.136(7) Uani 0.463(17) 1 d D U P A 1
H79A H -0.219996 -0.177542 0.745660 0.204 Uiso 0.463(17) 1 calc R U P A 1
H79B H -0.172732 -0.221028 0.787491 0.204 Uiso 0.463(17) 1 calc R U P A 1
H79C H -0.238945 -0.280027 0.717916 0.204 Uiso 0.463(17) 1 calc R U P A 1
C80A C -0.1092(15) -0.2601(11) 0.6552(9) 0.099(5) Uani 0.463(17) 1 d D U P A 1
H80A H -0.089472 -0.228124 0.624391 0.148 Uiso 0.463(17) 1 calc R U P A 1
H80B H -0.162804 -0.311103 0.632358 0.148 Uiso 0.463(17) 1 calc R U P A 1
H80C H -0.064230 -0.279582 0.670988 0.148 Uiso 0.463(17) 1 calc R U P A 1
C79B C -0.2134(7) -0.2188(13) 0.6983(13) 0.129(6) Uani 0.537(17) 1 d D U P A 2
H79D H -0.222890 -0.170975 0.729280 0.193 Uiso 0.537(17) 1 calc R U P A 2
H79E H -0.246154 -0.274458 0.704592 0.193 Uiso 0.537(17) 1 calc R U P A 2
H79F H -0.233308 -0.221314 0.652735 0.193 Uiso 0.537(17) 1 calc R U P A 2
C80B C -0.0798(10) -0.2610(8) 0.6928(10) 0.084(4) Uani 0.537(17) 1 d D U P A 2
H80D H -0.041667 -0.241536 0.663870 0.126 Uiso 0.537(17) 1 calc R U P A 2
H80E H -0.121695 -0.320854 0.669591 0.126 Uiso 0.537(17) 1 calc R U P A 2
H80F H -0.044807 -0.259942 0.733145 0.126 Uiso 0.537(17) 1 calc R U P A 2
C81 C 0.0975(4) 0.0549(4) 0.8955(3) 0.0703(16) Uani 1 1 d . . . . .
H81 H 0.143168 0.113886 0.903013 0.084 Uiso 1 1 calc R U . . .
C82 C 0.1441(5) -0.0041(5) 0.9122(4) 0.112(3) Uani 1 1 d . . . . .
H82A H 0.101086 -0.063013 0.904311 0.168 Uiso 1 1 calc R U . . .
H82B H 0.174917 0.020920 0.958817 0.168 Uiso 1 1 calc R U . . .
H82C H 0.185750 -0.007451 0.884003 0.168 Uiso 1 1 calc R U . . .
C83 C 0.0363(5) 0.0673(5) 0.9415(3) 0.105(3) Uani 1 1 d . . . . .
H83A H 0.012082 0.109160 0.932614 0.157 Uiso 1 1 calc R U . . .
H83B H 0.068564 0.089678 0.987708 0.157 Uiso 1 1 calc R U . . .
H83C H -0.011025 0.010882 0.933818 0.157 Uiso 1 1 calc R U . . .
C84 C 0.2604(3) 0.1641(3) 0.8400(2) 0.0393(10) Uani 1 1 d . . . . .
C85 C 0.2752(3) 0.0923(3) 0.7979(2) 0.0467(11) Uani 1 1 d . . . . .
C86 C 0.3386(4) 0.0652(4) 0.8229(3) 0.0642(14) Uani 1 1 d . . . . .
H86 H 0.347800 0.017496 0.794625 0.077 Uiso 1 1 calc R U . . .
C87 C 0.3887(4) 0.1049(4) 0.8871(3) 0.0739(17) Uani 1 1 d . . . . .
C88 C 0.3770(4) 0.1782(4) 0.9260(3) 0.0622(14) Uani 1 1 d . . . . .
H88 H 0.412013 0.207555 0.969580 0.075 Uiso 1 1 calc R U . . .
C89 C 0.3164(3) 0.2106(3) 0.9041(2) 0.0454(11) Uani 1 1 d . . . . .
C90 C 0.2255(3) 0.0429(3) 0.7247(2) 0.0499(11) Uani 1 1 d . . . . .
H90 H 0.181209 0.068251 0.715563 0.060 Uiso 1 1 calc R U . . .
C91 C 0.2861(3) 0.0586(3) 0.6767(3) 0.0600(13) Uani 1 1 d . . . . .
H91A H 0.253664 0.023940 0.631216 0.090 Uiso 1 1 calc R U . . .
H91B H 0.334572 0.041008 0.687635 0.090 Uiso 1 1 calc R U . . .
H91C H 0.308662 0.120962 0.680758 0.090 Uiso 1 1 calc R U . . .
C92 C 0.1759(4) -0.0555(3) 0.7110(3) 0.0709(16) Uani 1 1 d . . . . .
H92A H 0.140648 -0.081859 0.665655 0.106 Uiso 1 1 calc R U . . .
H92B H 0.138070 -0.063896 0.742318 0.106 Uiso 1 1 calc R U . . .
H92C H 0.217477 -0.083637 0.716358 0.106 Uiso 1 1 calc R U . . .
C93 C 0.4610(6) 0.0785(5) 0.9169(5) 0.123(3) Uani 1 1 d D . . . .
H93A H 0.511377 0.128753 0.949242 0.148 Uiso 0.349(10) 1 calc R U P B 1
H93B H 0.464060 0.099324 0.965605 0.148 Uiso 0.651(10) 1 calc R U P B 2
C94A C 0.4860(19) 0.018(2) 0.8648(10) 0.148(6) Uani 0.349(10) 1 d D U P B 1
H94A H 0.520223 0.052029 0.839684 0.223 Uiso 0.349(10) 1 calc R U P B 1
H94B H 0.520714 -0.007462 0.886165 0.223 Uiso 0.349(10) 1 calc R U P B 1
H94C H 0.433423 -0.028162 0.834703 0.223 Uiso 0.349(10) 1 calc R U P B 1
C95A C 0.4105(14) 0.0103(16) 0.9465(15) 0.150(7) Uani 0.349(10) 1 d D U P B 1
H95A H 0.388283 0.038263 0.982717 0.226 Uiso 0.349(10) 1 calc R U P B 1
H95B H 0.361793 -0.036015 0.912205 0.226 Uiso 0.349(10) 1 calc R U P B 1
H95C H 0.449084 -0.015316 0.963667 0.226 Uiso 0.349(10) 1 calc R U P B 1
C94B C 0.5515(7) 0.1317(9) 0.9110(7) 0.127(4) Uani 0.651(10) 1 d D U P B 2
H94D H 0.559791 0.193742 0.922557 0.190 Uiso 0.651(10) 1 calc R U P B 2
H94E H 0.595294 0.124752 0.941195 0.190 Uiso 0.651(10) 1 calc R U P B 2
H94F H 0.557717 0.110804 0.865365 0.190 Uiso 0.651(10) 1 calc R U P B 2
C95B C 0.4345(12) -0.0181(7) 0.9015(10) 0.170(6) Uani 0.651(10) 1 d D U P B 2
H95D H 0.375174 -0.043398 0.907396 0.255 Uiso 0.651(10) 1 calc R U P B 2
H95E H 0.436649 -0.044227 0.855525 0.255 Uiso 0.651(10) 1 calc R U P B 2
H95F H 0.474225 -0.030279 0.931355 0.255 Uiso 0.651(10) 1 calc R U P B 2
C96 C 0.3170(3) 0.2961(3) 0.9505(2) 0.0530(12) Uani 1 1 d . . . . .
H96 H 0.278144 0.316028 0.925036 0.064 Uiso 1 1 calc R U . . .
C97 C 0.4083(3) 0.3693(4) 0.9723(3) 0.0735(16) Uani 1 1 d . . . . .
H97A H 0.449484 0.349301 0.993231 0.110 Uiso 1 1 calc R U . . .
H97B H 0.406862 0.421548 1.004001 0.110 Uiso 1 1 calc R U . . .
H97C H 0.426556 0.383534 0.933483 0.110 Uiso 1 1 calc R U . . .
C98 C 0.2800(4) 0.2828(4) 1.0120(3) 0.0791(18) Uani 1 1 d . . . . .
H98A H 0.218287 0.244659 0.997589 0.119 Uiso 1 1 calc R U . . .
H98B H 0.286634 0.339719 1.042287 0.119 Uiso 1 1 calc R U . . .
H98C H 0.311784 0.255689 1.034790 0.119 Uiso 1 1 calc R U . . .
C99_1 C 0.2915(16) 0.0966(16) 0.1172(12) 0.186(9) Uiso 0.5 1 d D U P . .
H99A_1 H 0.253274 0.115680 0.091917 0.279 Uiso 0.5 1 calc R U P . .
H99B_1 H 0.335479 0.147790 0.151633 0.279 Uiso 0.5 1 calc R U P . .
H99C_1 H 0.320241 0.067019 0.087303 0.279 Uiso 0.5 1 calc R U P . .
C100_1 C 0.2523(15) 0.0505(16) 0.1406(13) 0.179(9) Uiso 0.5 1 d D U P . .
H1A0_1 H 0.222011 0.081653 0.168461 0.215 Uiso 0.5 1 calc R U P . .
H1B0_1 H 0.206878 0.001437 0.104575 0.215 Uiso 0.5 1 calc R U P . .
C101_1 C 0.2826(14) 0.0216(16) 0.1710(11) 0.158(7) Uiso 0.5 1 d D U P . .
H1A1_1 H 0.314514 -0.007161 0.143072 0.190 Uiso 0.5 1 calc R U P . .
H1B1_1 H 0.327201 0.071436 0.207050 0.190 Uiso 0.5 1 calc R U P . .
C102_1 C 0.2494(15) -0.0238(16) 0.1939(13) 0.192(9) Uiso 0.5 1 d D U P . .
H1A2_1 H 0.231608 -0.079933 0.157612 0.230 Uiso 0.5 1 calc R U P . .
H1B2_1 H 0.195334 -0.012322 0.195493 0.230 Uiso 0.5 1 calc R U P . .
C103_1 C 0.2562(14) -0.0444(16) 0.2362(11) 0.168(8) Uiso 0.5 1 d D U P . .
H1A3_1 H 0.196783 -0.080697 0.237596 0.201 Uiso 0.5 1 calc R U P . .
H1B3_1 H 0.275717 0.009227 0.275166 0.201 Uiso 0.5 1 calc R U P . .
C104_1 C 0.2974(15) -0.0805(15) 0.2457(11) 0.163(8) Uiso 0.5 1 d D U P . .
H10A_1 H 0.292543 -0.091737 0.287862 0.244 Uiso 0.5 1 calc R U P . .
H10B_1 H 0.278278 -0.136309 0.209788 0.244 Uiso 0.5 1 calc R U P . .
H10C_1 H 0.357997 -0.045491 0.247732 0.244 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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
C4 Ir C5 37.74(19) . . ?
C4 Ir C1 80.86(19) . . ?
C5 Ir C1 94.95(19) . . ?
C4 Ir C8 88.70(17) . . ?
C5 Ir C8 79.68(17) . . ?
C1 Ir C8 36.48(19) . . ?
C4 Ir Si7 92.63(14) . . ?
C5 Ir Si7 101.86(12) . . ?
C1 Ir Si7 143.04(17) . . ?
C8 Ir Si7 178.45(12) . . ?
C4 Ir Si3 157.87(15) . . ?
C5 Ir Si3 160.02(15) . . ?
C1 Ir Si3 100.51(13) . . ?
C8 Ir Si3 105.63(12) . . ?
Si7 Ir Si3 72.87(4) . . ?
Si3 Si1 Si4 66.99(5) . . ?
Si3 Si1 Si6 60.51(4) . . ?
Si4 Si1 Si6 81.82(5) . . ?
Si3 Si1 Si2 143.33(6) . . ?
Si4 Si1 Si2 133.40(6) . . ?
Si6 Si1 Si2 138.88(6) . . ?
C84 Si2 C69 107.68(19) . . ?
C84 Si2 Cl 112.58(14) . . ?
C69 Si2 Cl 100.89(15) . . ?
C84 Si2 Si1 109.94(13) . . ?
C69 Si2 Si1 125.85(15) . . ?
Cl Si2 Si1 99.03(6) . . ?
Si1 Si3 Ir 124.02(5) . . ?
Si1 Si3 Si6 60.98(4) . . ?
Ir Si3 Si6 174.93(6) . . ?
Si1 Si3 Si4 56.65(4) . . ?
Ir Si3 Si4 105.99(5) . . ?
Si6 Si3 Si4 77.23(5) . . ?
Si1 Si3 Si7 96.51(5) . . ?
Ir Si3 Si7 53.33(3) . . ?
Si6 Si3 Si7 128.97(5) . . ?
Si4 Si3 Si7 53.57(4) . . ?
Si1 Si4 Si5 94.54(5) . . ?
Si1 Si4 Si7 107.18(6) . . ?
Si5 Si4 Si7 127.52(6) . . ?
Si1 Si4 Si3 56.36(4) . . ?
Si5 Si4 Si3 87.95(5) . . ?
Si7 Si4 Si3 67.81(4) . . ?
C39 Si5 C54 104.36(17) . . ?
C39 Si5 Si6 125.51(13) . . ?
C54 Si5 Si6 112.58(13) . . ?
C39 Si5 Si4 108.04(12) . . ?
C54 Si5 Si4 126.85(14) . . ?
Si6 Si5 Si4 80.19(5) . . ?
C24 Si6 Si3 134.77(13) . . ?
C24 Si6 Si1 125.95(13) . . ?
Si3 Si6 Si1 58.50(4) . . ?
C24 Si6 Si5 127.40(13) . . ?
Si3 Si6 Si5 93.35(5) . . ?
Si1 Si6 Si5 93.93(5) . . ?
N2 Si7 N1 69.71(14) . . ?
N2 Si7 Ir 123.58(12) . . ?
N1 Si7 Ir 119.08(11) . . ?
N2 Si7 C9 34.77(14) . . ?
N1 Si7 C9 34.95(14) . . ?
Ir Si7 C9 128.70(10) . . ?
N2 Si7 Si4 111.81(11) . . ?
N1 Si7 Si4 115.56(12) . . ?
Ir Si7 Si4 111.43(5) . . ?
C9 Si7 Si4 119.87(11) . . ?
N2 Si7 Si3 154.60(12) . . ?
N1 Si7 Si3 135.42(11) . . ?
Ir Si7 Si3 53.80(3) . . ?
C9 Si7 Si3 170.12(12) . . ?
Si4 Si7 Si3 58.62(4) . . ?
C9 N1 C10 127.9(3) . . ?
C9 N1 Si7 90.9(2) . . ?
C10 N1 Si7 138.9(3) . . ?
C9 N2 C20 130.6(3) . . ?
C9 N2 Si7 92.3(2) . . ?
C20 N2 Si7 136.7(3) . . ?
C8 C1 C2 124.8(5) . . ?
C8 C1 Ir 73.2(3) . . ?
C2 C1 Ir 109.1(4) . . ?
C8 C1 H1 114.1 . . ?
C2 C1 H1 114.1 . . ?
Ir C1 H1 114.1 . . ?
C1 C2 C3 115.1(5) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 112.7(4) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 123.7(5) . . ?
C5 C4 Ir 71.9(3) . . ?
C3 C4 Ir 114.3(3) . . ?
C5 C4 H4 113.4 . . ?
C3 C4 H4 113.4 . . ?
Ir C4 H4 113.4 . . ?
C4 C5 C6 124.7(5) . . ?
C4 C5 Ir 70.4(3) . . ?
C6 C5 Ir 113.5(3) . . ?
C4 C5 H5 113.6 . . ?
C6 C5 H5 113.6 . . ?
Ir C5 H5 113.6 . . ?
C5 C6 C7 114.2(4) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 113.2(4) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 122.8(5) . . ?
C1 C8 Ir 70.3(3) . . ?
C7 C8 Ir 112.4(3) . . ?
C1 C8 H8 114.5 . . ?
C7 C8 H8 114.5 . . ?
Ir C8 H8 114.5 . . ?
N2 C9 N1 107.1(3) . . ?
N2 C9 C14 125.6(4) . . ?
N1 C9 C14 127.3(4) . . ?
N2 C9 Si7 52.96(19) . . ?
N1 C9 Si7 54.14(19) . . ?
C14 C9 Si7 178.5(3) . . ?
N1 C10 C11 105.3(3) . . ?
N1 C10 C12 110.7(4) . . ?
C11 C10 C12 109.3(4) . . ?
N1 C10 C13 112.1(4) . . ?
C11 C10 C13 109.6(4) . . ?
C12 C10 C13 109.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C9 121.1(4) . . ?
C19 C14 C9 119.7(4) . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N2 C20 C21 105.5(3) . . ?
N2 C20 C22 109.6(4) . . ?
C21 C20 C22 110.1(4) . . ?
N2 C20 C23 110.8(4) . . ?
C21 C20 C23 108.4(4) . . ?
C22 C20 C23 112.4(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.3(3) . . ?
C29 C24 Si6 120.1(3) . . ?
C25 C24 Si6 121.6(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 C30 118.5(4) . . ?
C24 C25 C30 122.3(3) . . ?
C25 C26 C27 122.6(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C26 117.7(4) . . ?
C28 C27 C33 120.7(4) . . ?
C26 C27 C33 121.6(4) . . ?
C27 C28 C29 122.7(4) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 C36 115.8(4) . . ?
C24 C29 C36 124.6(3) . . ?
C25 C30 C31 111.3(4) . . ?
C25 C30 C32 113.2(4) . . ?
C31 C30 C32 110.1(4) . . ?
C25 C30 H30 107.3 . . ?
C31 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 112.4(6) . . ?
C35 C33 C27 110.5(5) . . ?
C34 C33 C27 111.7(5) . . ?
C35 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C27 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C29 112.9(4) . . ?
C37 C36 C38 109.7(4) . . ?
C29 C36 C38 110.6(4) . . ?
C37 C36 H36 107.8 . . ?
C29 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 117.5(3) . . ?
C40 C39 Si5 126.9(3) . . ?
C44 C39 Si5 115.6(3) . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 C45 117.0(3) . . ?
C39 C40 C45 123.9(3) . . ?
C42 C41 C40 123.9(4) . . ?
C42 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C41 C42 C43 116.7(4) . . ?
C41 C42 C48 120.7(4) . . ?
C43 C42 C48 122.5(4) . . ?
C44 C43 C42 122.4(4) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C39 120.5(4) . . ?
C43 C44 C51 116.9(4) . . ?
C39 C44 C51 122.6(3) . . ?
C46 C45 C40 113.2(3) . . ?
C46 C45 C47 109.2(4) . . ?
C40 C45 C47 110.6(4) . . ?
C46 C45 H45 107.9 . . ?
C40 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
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 C42 114.1(4) . . ?
C49 C48 C50 112.3(5) . . ?
C42 C48 C50 109.0(4) . . ?
C49 C48 H48 107.1 . . ?
C42 C48 H48 107.1 . . ?
C50 C48 H48 107.1 . . ?
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 C44 112.4(4) . . ?
C52 C51 C53 112.0(4) . . ?
C44 C51 C53 111.4(4) . . ?
C52 C51 H51 106.9 . . ?
C44 C51 H51 106.9 . . ?
C53 C51 H51 106.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 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 . . ?
C55 C54 C59 117.3(4) . . ?
C55 C54 Si5 117.6(3) . . ?
C59 C54 Si5 125.1(3) . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 C60 116.3(4) . . ?
C54 C55 C60 123.3(4) . . ?
C57 C56 C55 122.2(5) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 117.2(4) . . ?
C58 C57 C63 122.5(5) . . ?
C56 C57 C63 120.2(5) . . ?
C57 C58 C59 124.3(5) . . ?
C57 C58 H58 117.8 . . ?
C59 C58 H58 117.8 . . ?
C58 C59 C54 118.5(4) . . ?
C58 C59 C66 117.5(4) . . ?
C54 C59 C66 123.9(4) . . ?
C55 C60 C61 111.9(4) . . ?
C55 C60 C62 111.0(4) . . ?
C61 C60 C62 111.0(4) . . ?
C55 C60 H60 107.6 . . ?
C61 C60 H60 107.6 . . ?
C62 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C65 118.0(8) . . ?
C64 C63 C57 111.2(7) . . ?
C65 C63 C57 111.2(6) . . ?
C64 C63 H63 105.1 . . ?
C65 C63 H63 105.1 . . ?
C57 C63 H63 105.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C59 112.7(4) . . ?
C67 C66 C68 108.6(4) . . ?
C59 C66 C68 112.6(4) . . ?
C67 C66 H66 107.6 . . ?
C59 C66 H66 107.6 . . ?
C68 C66 H66 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 118.2(4) . . ?
C70 C69 Si2 125.1(3) . . ?
C74 C69 Si2 116.6(4) . . ?
C71 C70 C69 118.7(5) . . ?
C71 C70 C75 117.5(4) . . ?
C69 C70 C75 123.8(4) . . ?
C72 C71 C70 123.5(5) . . ?
C72 C71 H71 118.3 . . ?
C70 C71 H71 118.3 . . ?
C73 C72 C71 117.2(5) . . ?
C73 C72 C78 122.6(7) . . ?
C71 C72 C78 120.1(7) . . ?
C72 C73 C74 124.3(5) . . ?
C72 C73 H73 117.8 . . ?
C74 C73 H73 117.8 . . ?
C73 C74 C69 117.8(5) . . ?
C73 C74 C81 117.4(5) . . ?
C69 C74 C81 124.7(4) . . ?
C70 C75 C77 111.6(4) . . ?
C70 C75 C76 110.9(4) . . ?
C77 C75 C76 110.0(4) . . ?
C70 C75 H75 108.1 . . ?
C77 C75 H75 108.1 . . ?
C76 C75 H75 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79A C78 C80A 129.6(13) . . ?
C79B C78 C80B 131.9(12) . . ?
C79B C78 C72 114.4(10) . . ?
C79A C78 C72 112.2(11) . . ?
C80A C78 C72 118.0(9) . . ?
C80B C78 C72 112.8(8) . . ?
C79A C78 H78A 91.5 . . ?
C80A C78 H78A 91.6 . . ?
C72 C78 H78A 91.6 . . ?
C79B C78 H78B 93.0 . . ?
C80B C78 H78B 93.1 . . ?
C72 C78 H78B 93.0 . . ?
C78 C79A H79A 109.5 . . ?
C78 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C78 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C78 C80A H80A 109.5 . . ?
C78 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C78 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C78 C79B H79D 109.5 . . ?
C78 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C78 C80B H80D 109.5 . . ?
C78 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C78 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C83 C81 C74 110.8(5) . . ?
C83 C81 C82 111.4(5) . . ?
C74 C81 C82 112.1(5) . . ?
C83 C81 H81 107.4 . . ?
C74 C81 H81 107.4 . . ?
C82 C81 H81 107.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 118.6(4) . . ?
C89 C84 Si2 125.4(3) . . ?
C85 C84 Si2 115.8(3) . . ?
C86 C85 C84 119.1(5) . . ?
C86 C85 C90 117.2(4) . . ?
C84 C85 C90 123.6(4) . . ?
C87 C86 C85 123.0(5) . . ?
C87 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
C86 C87 C88 116.9(5) . . ?
C86 C87 C93 125.2(6) . . ?
C88 C87 C93 117.8(6) . . ?
C89 C88 C87 123.4(5) . . ?
C89 C88 H88 118.3 . . ?
C87 C88 H88 118.3 . . ?
C88 C89 C84 118.6(5) . . ?
C88 C89 C96 117.0(4) . . ?
C84 C89 C96 124.4(4) . . ?
C92 C90 C91 111.0(4) . . ?
C92 C90 C85 113.2(4) . . ?
C91 C90 C85 111.4(4) . . ?
C92 C90 H90 107.0 . . ?
C91 C90 H90 107.0 . . ?
C85 C90 H90 107.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95B C93 C94B 118.5(12) . . ?
C94A C93 C95A 97.5(17) . . ?
C95B C93 C87 113.1(9) . . ?
C94A C93 C87 112.4(12) . . ?
C94B C93 C87 113.5(6) . . ?
C95A C93 C87 102.1(11) . . ?
C94A C93 H93A 114.3 . . ?
C95A C93 H93A 114.3 . . ?
C87 C93 H93A 114.3 . . ?
C95B C93 H93B 103.1 . . ?
C94B C93 H93B 103.0 . . ?
C87 C93 H93B 103.0 . . ?
C93 C94A H94A 109.5 . . ?
C93 C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C93 C94A H94C 109.4 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C93 C95A H95A 109.4 . . ?
C93 C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
C93 C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C93 C94B H94D 109.5 . . ?
C93 C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93 C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C93 C95B H95D 109.4 . . ?
C93 C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93 C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C89 C96 C97 111.8(4) . . ?
C89 C96 C98 112.2(4) . . ?
C97 C96 C98 110.5(4) . . ?
C89 C96 H96 107.3 . . ?
C97 C96 H96 107.3 . . ?
C98 C96 H96 107.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100_1 C99_1 C101_1 29.0(14) . . ?
C100_1 C99_1 H99A_1 109.5 . . ?
C101_1 C99_1 H99A_1 138.4 . . ?
C100_1 C99_1 H99B_1 109.5 . . ?
C101_1 C99_1 H99B_1 93.6 . . ?
H99A_1 C99_1 H99B_1 109.5 . . ?
C100_1 C99_1 H99C_1 109.5 . . ?
C101_1 C99_1 H99C_1 93.6 . . ?
H99A_1 C99_1 H99C_1 109.5 . . ?
H99B_1 C99_1 H99C_1 109.5 . . ?
C101_1 C100_1 C99_1 121(3) . . ?
C101_1 C100_1 C102_1 26.9(14) . . ?
C99_1 C100_1 C102_1 148(2) . . ?
C101_1 C100_1 H1A0_1 107.0 . . ?
C99_1 C100_1 H1A0_1 107.0 . . ?
C102_1 C100_1 H1A0_1 92.0 . . ?
C101_1 C100_1 H1B0_1 107.0 . . ?
C99_1 C100_1 H1B0_1 107.0 . . ?
C102_1 C100_1 H1B0_1 90.9 . . ?
H1A0_1 C100_1 H1B0_1 106.8 . . ?
C102_1 C101_1 C100_1 125(3) . . ?
C102_1 C101_1 C99_1 155(2) . . ?
C100_1 C101_1 C99_1 29.8(14) . . ?
C102_1 C101_1 C103_1 18.5(17) . . ?
C100_1 C101_1 C103_1 140(2) . . ?
C99_1 C101_1 C103_1 167.4(17) . . ?
C102_1 C101_1 H1A1_1 106.0 . . ?
C100_1 C101_1 H1A1_1 106.0 . . ?
C99_1 C101_1 H1A1_1 87.9 . . ?
C103_1 C101_1 H1A1_1 104.6 . . ?
C102_1 C101_1 H1B1_1 106.0 . . ?
C100_1 C101_1 H1B1_1 106.0 . . ?
C99_1 C101_1 H1B1_1 89.1 . . ?
C103_1 C101_1 H1B1_1 89.0 . . ?
H1A1_1 C101_1 H1B1_1 106.3 . . ?
C101_1 C102_1 C103_1 143(4) . . ?
C101_1 C102_1 C100_1 27.6(15) . . ?
C103_1 C102_1 C100_1 161(3) . . ?
C101_1 C102_1 C104_1 128(2) . . ?
C103_1 C102_1 C104_1 28.0(14) . . ?
C100_1 C102_1 C104_1 155.5(18) . . ?
C101_1 C102_1 H1A2_1 101.2 . . ?
C103_1 C102_1 H1A2_1 101.2 . . ?
C100_1 C102_1 H1A2_1 98.0 . . ?
C104_1 C102_1 H1A2_1 84.7 . . ?
C101_1 C102_1 H1B2_1 101.2 . . ?
C103_1 C102_1 H1B2_1 101.2 . . ?
C100_1 C102_1 H1B2_1 75.5 . . ?
C104_1 C102_1 H1B2_1 127.6 . . ?
H1A2_1 C102_1 H1B2_1 104.5 . . ?
C102_1 C103_1 C104_1 125(3) . . ?
C102_1 C103_1 C101_1 18.5(18) . . ?
C104_1 C103_1 C101_1 118(2) . . ?
C102_1 C103_1 H1A3_1 106.1 . . ?
C104_1 C103_1 H1A3_1 106.0 . . ?
C101_1 C103_1 H1A3_1 123.8 . . ?
C102_1 C103_1 H1B3_1 106.0 . . ?
C104_1 C103_1 H1B3_1 106.0 . . ?
C101_1 C103_1 H1B3_1 94.3 . . ?
H1A3_1 C103_1 H1B3_1 106.3 . . ?
C103_1 C104_1 C102_1 26.9(13) . . ?
C103_1 C104_1 H10A_1 109.5 . . ?
C102_1 C104_1 H10A_1 136.4 . . ?
C103_1 C104_1 H10B_1 109.5 . . ?
C102_1 C104_1 H10B_1 94.8 . . ?
H10A_1 C104_1 H10B_1 109.5 . . ?
C103_1 C104_1 H10C_1 109.5 . . ?
C102_1 C104_1 H10C_1 94.8 . . ?
H10A_1 C104_1 H10C_1 109.5 . . ?
H10B_1 C104_1 H10C_1 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C4 2.134(4) . ?
Ir C5 2.153(4) . ?
Ir C1 2.195(5) . ?
Ir C8 2.233(4) . ?
Ir Si7 2.3198(11) . ?
Ir Si3 2.3340(10) . ?
Si1 Si3 2.3049(15) . ?
Si1 Si4 2.3126(15) . ?
Si1 Si6 2.3638(15) . ?
Si1 Si2 2.3688(15) . ?
Si2 C84 1.911(4) . ?
Si2 C69 1.921(4) . ?
Si2 Cl 2.0920(16) . ?
Si3 Si6 2.3530(14) . ?
Si3 Si4 2.5483(15) . ?
Si3 Si7 2.7639(15) . ?
Si4 Si5 2.3913(15) . ?
Si4 Si7 2.4016(14) . ?
Si5 C39 1.933(4) . ?
Si5 C54 1.935(4) . ?
Si5 Si6 2.3640(15) . ?
Si6 C24 1.919(4) . ?
Si7 N2 1.857(3) . ?
Si7 N1 1.884(3) . ?
Si7 C9 2.324(4) . ?
N1 C9 1.332(5) . ?
N1 C10 1.500(5) . ?
N2 C9 1.327(5) . ?
N2 C20 1.482(5) . ?
C1 C8 1.386(7) . ?
C1 C2 1.506(8) . ?
C1 H1 0.9900 . ?
C2 C3 1.515(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.525(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9900 . ?
C5 C6 1.499(7) . ?
C5 H5 0.9900 . ?
C6 C7 1.522(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.538(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8 0.9900 . ?
C9 C14 1.488(5) . ?
C10 C11 1.513(6) . ?
C10 C12 1.515(6) . ?
C10 C13 1.530(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.373(7) . ?
C14 C19 1.394(6) . ?
C15 C16 1.392(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.358(9) . ?
C16 H16 0.9400 . ?
C17 C18 1.388(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.363(7) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.515(5) . ?
C20 C22 1.518(5) . ?
C20 C23 1.532(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C29 1.419(5) . ?
C24 C25 1.428(6) . ?
C25 C26 1.387(6) . ?
C25 C30 1.509(6) . ?
C26 C27 1.394(7) . ?
C26 H26 0.9400 . ?
C27 C28 1.379(6) . ?
C27 C33 1.525(6) . ?
C28 C29 1.389(6) . ?
C28 H28 0.9400 . ?
C29 C36 1.520(6) . ?
C30 C31 1.519(6) . ?
C30 C32 1.538(6) . ?
C30 H30 0.9900 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C35 1.486(8) . ?
C33 C34 1.511(8) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.516(6) . ?
C36 C38 1.526(7) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.416(5) . ?
C39 C44 1.423(6) . ?
C40 C41 1.400(5) . ?
C40 C45 1.517(6) . ?
C41 C42 1.376(6) . ?
C41 H41 0.9400 . ?
C42 C43 1.389(6) . ?
C42 C48 1.518(6) . ?
C43 C44 1.389(6) . ?
C43 H43 0.9400 . ?
C44 C51 1.527(6) . ?
C45 C46 1.514(6) . ?
C45 C47 1.543(6) . ?
C45 H45 0.9900 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.517(7) . ?
C48 C50 1.531(8) . ?
C48 H48 0.9900 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C52 1.526(7) . ?
C51 C53 1.532(7) . ?
C51 H51 0.9900 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 C55 1.415(6) . ?
C54 C59 1.427(6) . ?
C55 C56 1.396(6) . ?
C55 C60 1.525(6) . ?
C56 C57 1.372(7) . ?
C56 H56 0.9400 . ?
C57 C58 1.363(7) . ?
C57 C63 1.528(7) . ?
C58 C59 1.392(6) . ?
C58 H58 0.9400 . ?
C59 C66 1.529(7) . ?
C60 C61 1.540(6) . ?
C60 C62 1.548(6) . ?
C60 H60 0.9900 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 C64 1.408(12) . ?
C63 C65 1.511(10) . ?
C63 H63 0.9900 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.510(7) . ?
C66 C68 1.533(6) . ?
C66 H66 0.9900 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 C70 1.409(6) . ?
C69 C74 1.432(6) . ?
C70 C71 1.394(6) . ?
C70 C75 1.520(6) . ?
C71 C72 1.371(8) . ?
C71 H71 0.9400 . ?
C72 C73 1.340(8) . ?
C72 C78 1.535(8) . ?
C73 C74 1.399(7) . ?
C73 H73 0.9400 . ?
C74 C81 1.533(7) . ?
C75 C77 1.520(7) . ?
C75 C76 1.533(7) . ?
C75 H75 0.9900 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 C79B 1.381(9) . ?
C78 C79A 1.401(9) . ?
C78 C80A 1.408(9) . ?
C78 C80B 1.410(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79A H79A 0.9700 . ?
C79A H79B 0.9700 . ?
C79A H79C 0.9700 . ?
C80A H80A 0.9700 . ?
C80A H80B 0.9700 . ?
C80A H80C 0.9700 . ?
C79B H79D 0.9700 . ?
C79B H79E 0.9700 . ?
C79B H79F 0.9700 . ?
C80B H80D 0.9700 . ?
C80B H80E 0.9700 . ?
C80B H80F 0.9700 . ?
C81 C83 1.513(8) . ?
C81 C82 1.533(9) . ?
C81 H81 0.9900 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 C89 1.413(6) . ?
C84 C85 1.419(6) . ?
C85 C86 1.385(7) . ?
C85 C90 1.536(7) . ?
C86 C87 1.374(8) . ?
C86 H86 0.9400 . ?
C87 C88 1.386(8) . ?
C87 C93 1.537(9) . ?
C88 C89 1.384(7) . ?
C88 H88 0.9400 . ?
C89 C96 1.518(7) . ?
C90 C92 1.520(7) . ?
C90 C91 1.521(6) . ?
C90 H90 0.9900 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 C95B 1.477(10) . ?
C93 C94A 1.492(11) . ?
C93 C94B 1.510(9) . ?
C93 C95A 1.512(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94A H94A 0.9700 . ?
C94A H94B 0.9700 . ?
C94A H94C 0.9700 . ?
C95A H95A 0.9700 . ?
C95A H95B 0.9700 . ?
C95A H95C 0.9700 . ?
C94B H94D 0.9700 . ?
C94B H94E 0.9700 . ?
C94B H94F 0.9700 . ?
C95B H95D 0.9700 . ?
C95B H95E 0.9700 . ?
C95B H95F 0.9700 . ?
C96 C97 1.525(7) . ?
C96 C98 1.542(7) . ?
C96 H96 0.9900 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C99_1 C100_1 1.105(15) . ?
C99_1 C101_1 1.90(2) . ?
C99_1 H99A_1 0.9700 . ?
C99_1 H99B_1 0.9700 . ?
C99_1 H99C_1 0.9700 . ?
C100_1 C101_1 1.076(15) . ?
C100_1 C102_1 1.89(2) . ?
C100_1 H1A0_1 0.9800 . ?
C100_1 H1B0_1 0.9800 . ?
C101_1 C102_1 1.051(14) . ?
C101_1 C103_1 2.00(2) . ?
C101_1 H1A1_1 0.9800 . ?
C101_1 H1B1_1 0.9800 . ?
C102_1 C103_1 1.053(14) . ?
C102_1 C104_1 1.90(2) . ?
C102_1 H1A2_1 0.9800 . ?
C102_1 H1B2_1 0.9800 . ?
C103_1 C104_1 1.090(15) . ?
C103_1 H1A3_1 0.9800 . ?
C103_1 H1B3_1 0.9800 . ?
C104_1 H10A_1 0.9700 . ?
C104_1 H10B_1 0.9700 . ?
C104_1 H10C_1 0.9700 . ?
