#------------------------------------------------------------------------------
#$Date: 2020-07-03 04:18:35 +0300 (Fri, 03 Jul 2020) $
#$Revision: 253684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558486.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_1558486
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 Ge Ir N2 Si6, 0.5(C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ge Ir N2 Si6'
_chemical_formula_weight         1868.06
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7711(4)
_cell_length_b                   31.3736(8)
_cell_length_c                   21.3327(6)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.19
_cell_volume                     10142.3(5)
_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      152(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            237683
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.801
_diffrn_reflns_theta_min         1.187
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6349
_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    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             3948
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.284
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         21643
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+14.2636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18717
_reflns_number_total             21643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02861d2.cif
_cod_data_source_block           sh3966
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558486
_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   0.475
_shelx_estimated_absorpt_t_max   0.637
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.49129(2) 0.66724(2) 0.07937(2) 0.02125(3) Uani 1 1 d . . . . .
Ge Ge 0.56311(2) 0.70991(2) 0.17304(2) 0.01985(6) Uani 1 1 d . . . . .
Si1 Si 0.66626(5) 0.60049(2) 0.22556(4) 0.01866(15) Uani 1 1 d . . . . .
Si2 Si 0.80270(5) 0.57865(2) 0.21144(4) 0.01855(15) Uani 1 1 d . . . . .
Si3 Si 0.52591(5) 0.62097(2) 0.16963(4) 0.02051(15) Uani 1 1 d . . . . .
Si4 Si 0.62459(5) 0.66279(2) 0.26575(3) 0.01797(14) Uani 1 1 d . . . . .
Si5 Si 0.55116(4) 0.62853(2) 0.33606(3) 0.01665(14) Uani 1 1 d . . . . .
Si6 Si 0.54340(4) 0.57419(2) 0.25765(3) 0.01658(14) Uani 1 1 d . . . . .
Cl1 Cl 0.86944(5) 0.55994(2) 0.30660(3) 0.02795(15) Uani 1 1 d . . . . .
N2 N 0.63076(16) 0.76352(7) 0.17197(12) 0.0269(5) Uani 1 1 d . . . . .
N1 N 0.50310(16) 0.76309(7) 0.19074(12) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.5682(2) 0.78771(9) 0.18388(14) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.4128(2) 0.77543(10) 0.19255(15) 0.0319(7) Uani 1 1 d . . . . .
C3 C 0.4147(2) 0.80440(12) 0.25034(17) 0.0443(9) Uani 1 1 d . . . . .
H3A H 0.443779 0.831327 0.245482 0.066 Uiso 1 1 calc R U . . .
H3B H 0.447450 0.790373 0.290879 0.066 Uiso 1 1 calc R U . . .
H3C H 0.354229 0.810114 0.251798 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3676(2) 0.73381(11) 0.1988(2) 0.0507(10) Uani 1 1 d . . . . .
H4A H 0.308083 0.739588 0.202496 0.076 Uiso 1 1 calc R U . . .
H4B H 0.401639 0.718635 0.237820 0.076 Uiso 1 1 calc R U . . .
H4C H 0.363659 0.716223 0.160134 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3611(2) 0.79720(12) 0.12940(17) 0.0450(9) Uani 1 1 d . . . . .
H5A H 0.358372 0.778278 0.092344 0.068 Uiso 1 1 calc R U . . .
H5B H 0.390616 0.823831 0.123741 0.068 Uiso 1 1 calc R U . . .
H5C H 0.301113 0.803455 0.131630 0.068 Uiso 1 1 calc R U . . .
C6A C 0.5661(4) 0.83544(8) 0.1845(2) 0.0402(12) Uani 0.601(5) 1 d G U P A 1
C7A C 0.6000(4) 0.85714(12) 0.2429(2) 0.0490(11) Uani 0.601(5) 1 d G U P A 1
H7A H 0.621014 0.841702 0.282448 0.059 Uiso 0.601(5) 1 calc R U P A 1
C8A C 0.6033(3) 0.90141(12) 0.2433(2) 0.0528(12) Uani 0.601(5) 1 d G U P A 1
H8A H 0.626428 0.916240 0.283240 0.063 Uiso 0.601(5) 1 calc R U P A 1
C9A C 0.5726(3) 0.92400(8) 0.1854(2) 0.0510(12) Uani 0.601(5) 1 d G U P A 1
H9A H 0.574756 0.954261 0.185722 0.061 Uiso 0.601(5) 1 calc R U P A 1
C10A C 0.5386(3) 0.90231(12) 0.1270(2) 0.0548(13) Uani 0.601(5) 1 d G U P A 1
H10A H 0.517670 0.917743 0.087410 0.066 Uiso 0.601(5) 1 calc R U P A 1
C11A C 0.5354(4) 0.85803(12) 0.1265(2) 0.0469(12) Uani 0.601(5) 1 d G U P A 1
H11A H 0.512255 0.843204 0.086617 0.056 Uiso 0.601(5) 1 calc R U P A 1
C6B C 0.5833(6) 0.83447(13) 0.1982(4) 0.0423(14) Uani 0.399(5) 1 d G U P A 2
C7B C 0.6307(6) 0.84568(17) 0.2612(3) 0.0483(14) Uani 0.399(5) 1 d G U P A 2
H7B H 0.653514 0.824143 0.292693 0.058 Uiso 0.399(5) 1 calc R U P A 2
C8B C 0.6447(5) 0.8884(2) 0.2782(3) 0.0536(15) Uani 0.399(5) 1 d G U P A 2
H8B H 0.677077 0.896063 0.321277 0.064 Uiso 0.399(5) 1 calc R U P A 2
C9B C 0.6113(5) 0.91991(13) 0.2322(4) 0.0513(14) Uani 0.399(5) 1 d G U P A 2
H9B H 0.620873 0.949109 0.243800 0.062 Uiso 0.399(5) 1 calc R U P A 2
C10B C 0.5639(5) 0.90870(17) 0.1692(3) 0.0501(13) Uani 0.399(5) 1 d G U P A 2
H10B H 0.541107 0.930237 0.137739 0.060 Uiso 0.399(5) 1 calc R U P A 2
C11B C 0.5499(6) 0.8660(2) 0.1522(3) 0.0463(12) Uani 0.399(5) 1 d G U P A 2
H11B H 0.517544 0.858317 0.109153 0.056 Uiso 0.399(5) 1 calc R U P A 2
C12 C 0.7186(2) 0.77453(10) 0.1653(2) 0.0455(9) Uani 1 1 d . . . . .
C13A C 0.7708(11) 0.7866(6) 0.2437(10) 0.058(4) Uani 0.46(2) 1 d . U P B 1
H13A H 0.834678 0.786835 0.249807 0.088 Uiso 0.46(2) 1 calc R U P B 1
H13B H 0.756257 0.765110 0.272524 0.088 Uiso 0.46(2) 1 calc R U P B 1
H13C H 0.751592 0.814704 0.254338 0.088 Uiso 0.46(2) 1 calc R U P B 1
C14A C 0.7257(12) 0.8116(6) 0.1265(11) 0.058(3) Uani 0.46(2) 1 d . U P B 1
H14A H 0.683461 0.809026 0.083205 0.087 Uiso 0.46(2) 1 calc R U P B 1
H14B H 0.785682 0.813406 0.121841 0.087 Uiso 0.46(2) 1 calc R U P B 1
H14C H 0.712609 0.837331 0.148048 0.087 Uiso 0.46(2) 1 calc R U P B 1
C13B C 0.7825(9) 0.7937(5) 0.2179(9) 0.061(3) Uani 0.54(2) 1 d . U P B 2
H1DD H 0.789691 0.776504 0.257378 0.073 Uiso 0.54(2) 1 calc R U P B 2
H13E H 0.762945 0.822454 0.225446 0.073 Uiso 0.54(2) 1 calc R U P B 2
H13F H 0.839038 0.795507 0.207335 0.073 Uiso 0.54(2) 1 calc R U P B 2
C14B C 0.7016(11) 0.8043(5) 0.1009(9) 0.054(3) Uani 0.54(2) 1 d . U P B 2
H14D H 0.755368 0.805463 0.086423 0.082 Uiso 0.54(2) 1 calc R U P B 2
H14E H 0.685681 0.833109 0.111192 0.082 Uiso 0.54(2) 1 calc R U P B 2
H14F H 0.653374 0.792242 0.065992 0.082 Uiso 0.54(2) 1 calc R U P B 2
C15 C 0.7551(2) 0.73323(11) 0.1456(2) 0.0509(10) Uani 1 1 d . . . . .
H15A H 0.716722 0.723422 0.103730 0.076 Uiso 1 1 calc R U . . .
H15B H 0.757388 0.711468 0.179021 0.076 Uiso 1 1 calc R U . . .
H15C H 0.814664 0.738213 0.141504 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5061(2) 0.70694(9) 0.00075(14) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.559602 0.725567 0.012551 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4354(2) 0.72236(9) 0.02215(14) 0.0295(7) Uani 1 1 d . . . . .
H17 H 0.447452 0.749988 0.046361 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3397(2) 0.71570(11) -0.01574(17) 0.0427(8) Uani 1 1 d . . . . .
H18A H 0.335467 0.713755 -0.062826 0.051 Uiso 1 1 calc R U . . .
H18B H 0.304804 0.740745 -0.009321 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2996(2) 0.67527(12) 0.0052(2) 0.0500(10) Uani 1 1 d . . . . .
H19A H 0.272914 0.682727 0.040612 0.060 Uiso 1 1 calc R U . . .
H19B H 0.251740 0.664817 -0.032250 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3653(2) 0.63993(10) 0.02835(16) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.344629 0.616962 0.053103 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4265(2) 0.62629(9) -0.00367(14) 0.0328(7) Uani 1 1 d . . . . .
H21 H 0.442502 0.595438 0.002766 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4316(3) 0.64440(11) -0.06863(16) 0.0482(9) Uani 1 1 d . . . . .
H22A H 0.371697 0.653235 -0.094105 0.058 Uiso 1 1 calc R U . . .
H22B H 0.451428 0.621629 -0.093442 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4941(2) 0.68262(11) -0.06221(15) 0.0381(8) Uani 1 1 d . . . . .
H23A H 0.552351 0.672380 -0.064835 0.046 Uiso 1 1 calc R U . . .
H23B H 0.470504 0.702220 -0.099332 0.046 Uiso 1 1 calc R U . . .
C24 C 0.51627(17) 0.51534(8) 0.26511(13) 0.0204(5) Uani 1 1 d . . . . .
C25 C 0.43733(18) 0.49651(9) 0.22592(14) 0.0240(6) Uani 1 1 d . . . . .
C26 C 0.42390(19) 0.45289(9) 0.23132(15) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.371642 0.440496 0.204087 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4831(2) 0.42687(9) 0.27443(16) 0.0312(7) Uani 1 1 d . . . . .
C28 C 0.5580(2) 0.44566(9) 0.31382(15) 0.0288(6) Uani 1 1 d . . . . .
H28 H 0.598634 0.428597 0.344981 0.035 Uiso 1 1 calc R U . . .
C29 C 0.57634(18) 0.48900(9) 0.30942(14) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.36790(18) 0.52183(10) 0.17679(14) 0.0281(6) Uani 1 1 d . . . . .
H30 H 0.372232 0.552029 0.192335 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3850(2) 0.52180(12) 0.10988(16) 0.0418(8) Uani 1 1 d . . . . .
H31A H 0.384860 0.492397 0.094333 0.063 Uiso 1 1 calc R U . . .
H31B H 0.442425 0.534896 0.113119 0.063 Uiso 1 1 calc R U . . .
H31C H 0.338553 0.538076 0.079148 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2735(2) 0.50669(12) 0.17056(19) 0.0446(9) Uani 1 1 d . . . . .
H32A H 0.231599 0.528711 0.148685 0.067 Uiso 1 1 calc R U . . .
H32B H 0.266420 0.501353 0.214098 0.067 Uiso 1 1 calc R U . . .
H32C H 0.262064 0.480348 0.144914 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4668(2) 0.37905(10) 0.27518(18) 0.0417(8) Uani 1 1 d . . . . .
H33 H 0.401445 0.374869 0.263629 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4989(3) 0.35762(12) 0.2221(2) 0.0654(13) Uani 1 1 d . . . . .
H34A H 0.461737 0.366516 0.179272 0.098 Uiso 1 1 calc R U . . .
H34B H 0.495356 0.326607 0.226310 0.098 Uiso 1 1 calc R U . . .
H34C H 0.560160 0.365904 0.226604 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5047(4) 0.35879(12) 0.3405(2) 0.0732(14) Uani 1 1 d . . . . .
H35A H 0.485038 0.329081 0.339102 0.110 Uiso 1 1 calc R U . . .
H35B H 0.484449 0.374338 0.373584 0.110 Uiso 1 1 calc R U . . .
H35C H 0.569231 0.359712 0.351730 0.110 Uiso 1 1 calc R U . . .
C36 C 0.66394(19) 0.50457(9) 0.35446(15) 0.0280(6) Uani 1 1 d . . . . .
H36 H 0.669158 0.535719 0.346323 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7406(2) 0.48197(11) 0.33810(18) 0.0381(8) Uani 1 1 d . . . . .
H37A H 0.736949 0.451296 0.345664 0.057 Uiso 1 1 calc R U . . .
H37B H 0.796446 0.493082 0.365899 0.057 Uiso 1 1 calc R U . . .
H37C H 0.737627 0.486980 0.292199 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6692(2) 0.49877(10) 0.42657(15) 0.0371(7) Uani 1 1 d . . . . .
H38A H 0.620288 0.514083 0.436511 0.056 Uiso 1 1 calc R U . . .
H38B H 0.725379 0.510143 0.453442 0.056 Uiso 1 1 calc R U . . .
H38C H 0.665164 0.468384 0.435980 0.056 Uiso 1 1 calc R U . . .
C39 C 0.82171(17) 0.52920(8) 0.16507(13) 0.0208(5) Uani 1 1 d . . . . .
C40 C 0.90995(18) 0.52017(9) 0.16502(14) 0.0243(6) Uani 1 1 d . . . . .
C41 C 0.9275(2) 0.48545(10) 0.12971(15) 0.0320(7) Uani 1 1 d . . . . .
H41 H 0.986969 0.479833 0.130459 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8620(2) 0.45883(10) 0.09363(16) 0.0347(7) Uani 1 1 d . . . . .
C43 C 0.7764(2) 0.46742(10) 0.09489(15) 0.0316(7) Uani 1 1 d . . . . .
H43 H 0.730416 0.449454 0.070755 0.038 Uiso 1 1 calc R U . . .
C44 C 0.75456(18) 0.50122(9) 0.12992(13) 0.0246(6) Uani 1 1 d . . . . .
C45 C 0.65786(18) 0.50592(10) 0.12720(15) 0.0291(7) Uani 1 1 d . . . . .
H45 H 0.652912 0.529061 0.158237 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6031(2) 0.51907(14) 0.05902(18) 0.0498(10) Uani 1 1 d . . . . .
H46A H 0.608647 0.497342 0.027375 0.075 Uiso 1 1 calc R U . . .
H46B H 0.624613 0.546457 0.047425 0.075 Uiso 1 1 calc R U . . .
H46C H 0.541062 0.521850 0.058519 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6215(2) 0.46498(11) 0.14871(19) 0.0450(9) Uani 1 1 d . . . . .
H47A H 0.561515 0.470046 0.151816 0.068 Uiso 1 1 calc R U . . .
H47B H 0.659349 0.456188 0.191405 0.068 Uiso 1 1 calc R U . . .
H47C H 0.620434 0.442431 0.116697 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8819(3) 0.42237(12) 0.05329(19) 0.0475(9) Uani 1 1 d . . . . .
H48A H 0.833826 0.400788 0.048331 0.057 Uiso 0.49(2) 1 calc R U P C 1
H48B H 0.822787 0.409948 0.031170 0.057 Uiso 0.51(2) 1 calc R U P C 2
C49A C 0.9751(12) 0.3992(6) 0.0918(9) 0.076(5) Uani 0.49(2) 1 d . U P C 1
H49A H 0.979419 0.371558 0.071543 0.115 Uiso 0.49(2) 1 calc R U P C 1
H49B H 0.976874 0.394983 0.137637 0.115 Uiso 0.49(2) 1 calc R U P C 1
H49C H 1.024674 0.417297 0.089136 0.115 Uiso 0.49(2) 1 calc R U P C 1
C50A C 0.8813(17) 0.4357(9) -0.0078(14) 0.086(6) Uani 0.49(2) 1 d . U P C 1
H50A H 0.832276 0.455602 -0.024227 0.103 Uiso 0.49(2) 1 calc R U P C 1
H50B H 0.873914 0.411016 -0.036989 0.103 Uiso 0.49(2) 1 calc R U P C 1
H50C H 0.937140 0.449980 -0.005965 0.103 Uiso 0.49(2) 1 calc R U P C 1
C49B C 0.9287(14) 0.3892(6) 0.0872(8) 0.076(4) Uani 0.51(2) 1 d . U P C 2
H49D H 0.895045 0.376086 0.114544 0.091 Uiso 0.51(2) 1 calc R U P C 2
H49E H 0.985237 0.399610 0.114961 0.091 Uiso 0.51(2) 1 calc R U P C 2
H49F H 0.939407 0.367931 0.056615 0.091 Uiso 0.51(2) 1 calc R U P C 2
C50B C 0.9178(17) 0.4391(8) -0.0045(14) 0.079(5) Uani 0.51(2) 1 d . U P C 2
H50D H 0.915789 0.415944 -0.035711 0.118 Uiso 0.51(2) 1 calc R U P C 2
H50E H 0.978818 0.448846 0.012995 0.118 Uiso 0.51(2) 1 calc R U P C 2
H50F H 0.881007 0.462807 -0.026489 0.118 Uiso 0.51(2) 1 calc R U P C 2
C51 C 0.99015(18) 0.54570(10) 0.20246(15) 0.0272(6) Uani 1 1 d . . . . .
H51 H 0.968822 0.569589 0.225170 0.033 Uiso 1 1 calc R U . . .
C52 C 1.0528(2) 0.51835(11) 0.25443(17) 0.0380(8) Uani 1 1 d . . . . .
H52A H 1.077285 0.495559 0.233255 0.057 Uiso 1 1 calc R U . . .
H52B H 1.020497 0.505816 0.283049 0.057 Uiso 1 1 calc R U . . .
H52C H 1.100971 0.536150 0.280307 0.057 Uiso 1 1 calc R U . . .
C53 C 1.0386(2) 0.56522(11) 0.15633(17) 0.0383(8) Uani 1 1 d . . . . .
H53A H 1.061445 0.542391 0.134142 0.057 Uiso 1 1 calc R U . . .
H53B H 1.087822 0.582738 0.181443 0.057 Uiso 1 1 calc R U . . .
H53C H 0.997713 0.583020 0.123873 0.057 Uiso 1 1 calc R U . . .
C54 C 0.85757(17) 0.62604(9) 0.18280(13) 0.0222(6) Uani 1 1 d . . . . .
C55 C 0.91991(18) 0.65367(9) 0.22357(14) 0.0254(6) Uani 1 1 d . . . . .
C56 C 0.97103(19) 0.68018(9) 0.19612(15) 0.0292(7) Uani 1 1 d . . . . .
H56 H 1.015985 0.696912 0.224242 0.035 Uiso 1 1 calc R U . . .
C57 C 0.9587(2) 0.68300(10) 0.12958(15) 0.0295(7) Uani 1 1 d . . . . .
C58 C 0.89129(19) 0.65946(9) 0.08969(14) 0.0287(7) Uani 1 1 d . . . . .
H58 H 0.878737 0.662783 0.043759 0.034 Uiso 1 1 calc R U . . .
C59 C 0.84080(18) 0.63090(9) 0.11446(14) 0.0244(6) Uani 1 1 d . . . . .
C60 C 0.9369(2) 0.65712(10) 0.29758(15) 0.0323(7) Uani 1 1 d . . . . .
H60 H 0.891290 0.639564 0.310166 0.039 Uiso 1 1 calc R U . . .
C61 C 1.0271(2) 0.63956(13) 0.33390(17) 0.0474(9) Uani 1 1 d . . . . .
H61A H 1.031482 0.609743 0.321473 0.071 Uiso 1 1 calc R U . . .
H61B H 1.034739 0.641325 0.381005 0.071 Uiso 1 1 calc R U . . .
H61C H 1.073233 0.656325 0.322606 0.071 Uiso 1 1 calc R U . . .
C62 C 0.9273(3) 0.70298(12) 0.31835(19) 0.0542(10) Uani 1 1 d . . . . .
H62A H 0.968710 0.721274 0.303995 0.081 Uiso 1 1 calc R U . . .
H62B H 0.940195 0.704341 0.365958 0.081 Uiso 1 1 calc R U . . .
H62C H 0.866827 0.712789 0.298427 0.081 Uiso 1 1 calc R U . . .
C63 C 1.0167(2) 0.71082(11) 0.10033(17) 0.0372(8) Uani 1 1 d . . . . .
H63A H 0.978587 0.730261 0.067082 0.045 Uiso 0.785(5) 1 calc R U P D 1
H63B H 0.996189 0.704013 0.052714 0.045 Uiso 0.215(5) 1 calc R U P D 2
C64A C 1.0713(3) 0.68181(15) 0.0668(3) 0.0449(12) Uani 0.785(5) 1 d . U P D 1
H64A H 1.031152 0.664806 0.032647 0.067 Uiso 0.785(5) 1 calc R U P D 1
H64B H 1.108861 0.662784 0.099271 0.067 Uiso 0.785(5) 1 calc R U P D 1
H64C H 1.108351 0.699603 0.047248 0.067 Uiso 0.785(5) 1 calc R U P D 1
C65A C 1.0857(3) 0.73762(14) 0.1509(2) 0.0439(12) Uani 0.785(5) 1 d . U P D 1
H65A H 1.119252 0.755203 0.128203 0.066 Uiso 0.785(5) 1 calc R U P D 1
H65B H 1.126029 0.718524 0.181501 0.066 Uiso 0.785(5) 1 calc R U P D 1
H65C H 1.055374 0.756061 0.174847 0.066 Uiso 0.785(5) 1 calc R U P D 1
C64B C 1.0995(12) 0.7015(6) 0.1159(10) 0.053(3) Uani 0.215(5) 1 d . U P D 2
H64D H 1.125185 0.705975 0.162829 0.080 Uiso 0.215(5) 1 calc R U P D 2
H64E H 1.129508 0.719823 0.091579 0.080 Uiso 0.215(5) 1 calc R U P D 2
H64F H 1.106823 0.671583 0.105225 0.080 Uiso 0.215(5) 1 calc R U P D 2
C65B C 0.9831(13) 0.7578(6) 0.1041(10) 0.058(4) Uani 0.215(5) 1 d . U P D 2
H65D H 0.988263 0.765132 0.149659 0.088 Uiso 0.215(5) 1 calc R U P D 2
H65E H 0.921195 0.759961 0.078479 0.088 Uiso 0.215(5) 1 calc R U P D 2
H65F H 1.018898 0.777518 0.086490 0.088 Uiso 0.215(5) 1 calc R U P D 2
C66 C 0.76816(19) 0.60657(10) 0.06565(14) 0.0281(6) Uani 1 1 d . . . . .
H66 H 0.739939 0.587093 0.091094 0.034 Uiso 1 1 calc R U . . .
C67 C 0.6965(2) 0.63664(11) 0.02669(16) 0.0383(8) Uani 1 1 d . . . . .
H67A H 0.722320 0.656632 0.001827 0.057 Uiso 1 1 calc R U . . .
H67B H 0.671131 0.652559 0.056686 0.057 Uiso 1 1 calc R U . . .
H67C H 0.650051 0.620010 -0.003416 0.057 Uiso 1 1 calc R U . . .
C68 C 0.8033(2) 0.57881(11) 0.01917(15) 0.0384(8) Uani 1 1 d . . . . .
H68A H 0.754477 0.562813 -0.009612 0.058 Uiso 1 1 calc R U . . .
H68B H 0.847409 0.558851 0.044572 0.058 Uiso 1 1 calc R U . . .
H68C H 0.830572 0.597039 -0.007151 0.058 Uiso 1 1 calc R U . . .
C69 C 0.60521(17) 0.61028(8) 0.42433(13) 0.0198(5) Uani 1 1 d . . . . .
C70 C 0.54924(18) 0.59228(9) 0.45918(14) 0.0241(6) Uani 1 1 d . . . . .
C71 C 0.5831(2) 0.58071(9) 0.52433(14) 0.0285(6) Uani 1 1 d . . . . .
H71 H 0.544196 0.568496 0.546348 0.034 Uiso 1 1 calc R U . . .
C72 C 0.6703(2) 0.58617(10) 0.55830(14) 0.0293(6) Uani 1 1 d . . . . .
C73 C 0.72546(19) 0.60304(9) 0.52394(14) 0.0265(6) Uani 1 1 d . . . . .
H73 H 0.785891 0.607351 0.546333 0.032 Uiso 1 1 calc R U . . .
C74 C 0.69623(18) 0.61398(8) 0.45797(13) 0.0215(6) Uani 1 1 d . . . . .
C75 C 0.45163(18) 0.58312(10) 0.42896(15) 0.0307(7) Uani 1 1 d . . . . .
H75 H 0.436393 0.592943 0.382582 0.037 Uiso 1 1 calc R U . . .
C76 C 0.4306(2) 0.53560(11) 0.42819(18) 0.0439(9) Uani 1 1 d . . . . .
H76A H 0.367584 0.531168 0.407422 0.066 Uiso 1 1 calc R U . . .
H76B H 0.445681 0.524820 0.473042 0.066 Uiso 1 1 calc R U . . .
H76C H 0.465169 0.520293 0.403604 0.066 Uiso 1 1 calc R U . . .
C77 C 0.3946(2) 0.60869(13) 0.46322(17) 0.0463(9) Uani 1 1 d . . . . .
H77A H 0.406515 0.639178 0.460375 0.069 Uiso 1 1 calc R U . . .
H77B H 0.408737 0.600184 0.509165 0.069 Uiso 1 1 calc R U . . .
H77C H 0.332106 0.603043 0.442026 0.069 Uiso 1 1 calc R U . . .
C78 C 0.7052(2) 0.57197(11) 0.62863(15) 0.0401(8) Uani 1 1 d . . . . .
H78 H 0.654166 0.560588 0.642772 0.048 Uiso 1 1 calc R U . . .
C79 C 0.7440(3) 0.60924(15) 0.67338(18) 0.0677(13) Uani 1 1 d . . . . .
H79A H 0.798631 0.618783 0.664336 0.102 Uiso 1 1 calc R U . . .
H79B H 0.756887 0.600099 0.718980 0.102 Uiso 1 1 calc R U . . .
H79C H 0.701518 0.632773 0.665551 0.102 Uiso 1 1 calc R U . . .
C80 C 0.7714(2) 0.53624(14) 0.6350(2) 0.0618(12) Uani 1 1 d . . . . .
H80A H 0.745271 0.513199 0.604778 0.093 Uiso 1 1 calc R U . . .
H80B H 0.787762 0.525373 0.679782 0.093 Uiso 1 1 calc R U . . .
H80C H 0.824180 0.547016 0.624427 0.093 Uiso 1 1 calc R U . . .
C81 C 0.76667(17) 0.62828(9) 0.42575(13) 0.0243(6) Uani 1 1 d . . . . .
H81 H 0.741641 0.625268 0.377478 0.029 Uiso 1 1 calc R U . . .
C82 C 0.7929(2) 0.67472(10) 0.44023(17) 0.0379(8) Uani 1 1 d . . . . .
H82A H 0.840997 0.681877 0.421215 0.057 Uiso 1 1 calc R U . . .
H82B H 0.812637 0.679075 0.487552 0.057 Uiso 1 1 calc R U . . .
H82C H 0.742023 0.693090 0.421259 0.057 Uiso 1 1 calc R U . . .
C83 C 0.84925(19) 0.60077(11) 0.44645(15) 0.0350(7) Uani 1 1 d . . . . .
H83A H 0.832814 0.570662 0.439422 0.052 Uiso 1 1 calc R U . . .
H83B H 0.878651 0.605561 0.492775 0.052 Uiso 1 1 calc R U . . .
H83C H 0.889443 0.608376 0.420475 0.052 Uiso 1 1 calc R U . . .
C84 C 0.45356(17) 0.66414(9) 0.34109(13) 0.0222(6) Uani 1 1 d . . . . .
C85 C 0.36260(18) 0.65577(9) 0.31264(14) 0.0258(6) Uani 1 1 d . . . . .
C86 C 0.2992(2) 0.68352(11) 0.32396(16) 0.0347(7) Uani 1 1 d . . . . .
H86 H 0.238705 0.677750 0.303616 0.042 Uiso 1 1 calc R U . . .
C87 C 0.3208(2) 0.71891(11) 0.36341(16) 0.0388(8) Uani 1 1 d . . . . .
C88 C 0.4096(2) 0.72730(11) 0.39041(16) 0.0376(8) Uani 1 1 d . . . . .
H88 H 0.426183 0.751916 0.416893 0.045 Uiso 1 1 calc R U . . .
C89 C 0.47547(19) 0.70091(9) 0.38011(14) 0.0284(6) Uani 1 1 d . . . . .
C90 C 0.32876(17) 0.61767(10) 0.26884(14) 0.0270(6) Uani 1 1 d . . . . .
H90 H 0.379867 0.598157 0.271845 0.032 Uiso 1 1 calc R U . . .
C91 C 0.2925(2) 0.63081(11) 0.19759(15) 0.0349(7) Uani 1 1 d . . . . .
H91A H 0.340645 0.641779 0.181379 0.052 Uiso 1 1 calc R U . . .
H91B H 0.247790 0.653060 0.194011 0.052 Uiso 1 1 calc R U . . .
H91C H 0.265731 0.606026 0.171600 0.052 Uiso 1 1 calc R U . . .
C92 C 0.2583(2) 0.59242(12) 0.29020(18) 0.0420(8) Uani 1 1 d . . . . .
H92A H 0.204099 0.609360 0.281859 0.063 Uiso 1 1 calc R U . . .
H92B H 0.279732 0.586039 0.336904 0.063 Uiso 1 1 calc R U . . .
H92C H 0.246011 0.565722 0.265492 0.063 Uiso 1 1 calc R U . . .
C93 C 0.2490(3) 0.74685(14) 0.3774(2) 0.0607(12) Uani 1 1 d . . . . .
H93A H 0.194228 0.737637 0.343857 0.073 Uiso 0.633(10) 1 calc R U P E 1
H93B H 0.286152 0.772618 0.393147 0.073 Uiso 0.367(10) 1 calc R U P E 2
C94 C 0.2320(4) 0.73518(19) 0.4396(3) 0.101(2) Uani 1 1 d . . . . .
H94A H 0.182918 0.752269 0.445774 0.151 Uiso 1 1 calc R U . . .
H94B H 0.284969 0.740623 0.475560 0.151 Uiso 1 1 calc R U . . .
H94C H 0.216750 0.704866 0.438919 0.151 Uiso 1 1 calc R U . . .
C95A C 0.2546(6) 0.7914(3) 0.3649(6) 0.092(3) Uani 0.633(10) 1 d . U P E 1
H95A H 0.204409 0.806198 0.373737 0.111 Uiso 0.633(10) 1 calc R U P E 1
H95B H 0.253536 0.795663 0.319223 0.111 Uiso 0.633(10) 1 calc R U P E 1
H95C H 0.309750 0.802847 0.393357 0.111 Uiso 0.633(10) 1 calc R U P E 1
C95B C 0.1905(11) 0.7652(5) 0.3249(9) 0.094(4) Uani 0.367(10) 1 d . U P E 2
H95D H 0.153768 0.785762 0.340100 0.113 Uiso 0.367(10) 1 calc R U P E 2
H95E H 0.152929 0.743145 0.298708 0.113 Uiso 0.367(10) 1 calc R U P E 2
H95F H 0.222907 0.779990 0.298192 0.113 Uiso 0.367(10) 1 calc R U P E 2
C96 C 0.5706(2) 0.71330(10) 0.41332(15) 0.0335(7) Uani 1 1 d . . . . .
H96 H 0.608995 0.691568 0.400453 0.040 Uiso 1 1 calc R U . . .
C97 C 0.5942(2) 0.75648(11) 0.3897(2) 0.0496(10) Uani 1 1 d . . . . .
H97A H 0.582224 0.756000 0.342115 0.074 Uiso 1 1 calc R U . . .
H97B H 0.656956 0.762348 0.409594 0.074 Uiso 1 1 calc R U . . .
H97C H 0.558641 0.778813 0.402258 0.074 Uiso 1 1 calc R U . . .
C98 C 0.5907(3) 0.71147(13) 0.48789(17) 0.0525(10) Uani 1 1 d . . . . .
H98A H 0.550824 0.730768 0.502189 0.079 Uiso 1 1 calc R U . . .
H98B H 0.651902 0.720175 0.507743 0.079 Uiso 1 1 calc R U . . .
H98C H 0.582069 0.682291 0.501362 0.079 Uiso 1 1 calc R U . . .
C01_1 C 0.6507(11) 0.9155(5) -0.0200(9) 0.167(7) Uiso 0.5 1 d D U P . .
H01A_1 H 0.667725 0.910068 -0.060129 0.250 Uiso 0.5 1 calc R U P . .
H01B_1 H 0.703099 0.923129 0.015139 0.250 Uiso 0.5 1 calc R U P . .
H01C_1 H 0.623882 0.889706 -0.007781 0.250 Uiso 0.5 1 calc R U P . .
C02_1 C 0.5886(8) 0.9496(4) -0.0306(6) 0.087(3) Uiso 0.5 1 d D U P . .
H02A_1 H 0.619052 0.973089 -0.046556 0.105 Uiso 0.5 1 calc R U P . .
H02B_1 H 0.541129 0.940212 -0.069102 0.105 Uiso 0.5 1 calc R U P . .
C03_1 C 0.5459(7) 0.9690(3) 0.0058(6) 0.094(3) Uiso 0.5 1 d D U P . .
H03A_1 H 0.594222 0.976265 0.045028 0.113 Uiso 0.5 1 calc R U P . .
H03B_1 H 0.514404 0.945062 0.019633 0.113 Uiso 0.5 1 calc R U P . .
C04_1 C 0.4850(8) 1.0041(4) 0.0030(7) 0.074(3) Uiso 0.5 1 d D U P . .
H04A_1 H 0.518975 1.029609 -0.002664 0.089 Uiso 0.5 1 calc R U P . .
H04B_1 H 0.439821 1.000128 -0.039261 0.089 Uiso 0.5 1 calc R U P . .
C05_1 C 0.4381(9) 1.0173(5) 0.0440(7) 0.123(5) Uiso 0.5 1 d D U P . .
H05A_1 H 0.484025 1.019988 0.086207 0.147 Uiso 0.5 1 calc R U P . .
H05B_1 H 0.404289 0.991423 0.048703 0.147 Uiso 0.5 1 calc R U P . .
C06_1 C 0.3776(10) 1.0513(5) 0.0472(8) 0.117(5) Uiso 0.5 1 d D U P . .
H06A_1 H 0.358949 1.048462 0.087165 0.176 Uiso 0.5 1 calc R U P . .
H06B_1 H 0.407048 1.078849 0.047386 0.176 Uiso 0.5 1 calc R U P . .
H06C_1 H 0.325809 1.049746 0.009175 0.176 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Cl Cl 0.1484 0.1585 '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
C16 Ir C17 37.95(12) . . ?
C16 Ir C20 96.89(12) . . ?
C17 Ir C20 81.87(12) . . ?
C16 Ir C21 80.61(11) . . ?
C17 Ir C21 89.24(11) . . ?
C20 Ir C21 37.33(13) . . ?
C16 Ir Si3 160.78(9) . . ?
C17 Ir Si3 157.40(9) . . ?
C20 Ir Si3 98.06(9) . . ?
C21 Ir Si3 104.47(8) . . ?
C16 Ir Ge 101.36(8) . . ?
C17 Ir Ge 92.77(8) . . ?
C20 Ir Ge 142.47(10) . . ?
C21 Ir Ge 177.90(8) . . ?
Si3 Ir Ge 73.436(19) . . ?
N2 Ge N1 65.32(10) . . ?
N2 Ge Ir 126.05(7) . . ?
N1 Ge Ir 118.70(7) . . ?
N2 Ge Si4 115.18(7) . . ?
N1 Ge Si4 116.94(7) . . ?
Ir Ge Si4 108.95(2) . . ?
N2 Ge C1 32.64(10) . . ?
N1 Ge C1 32.69(10) . . ?
Ir Ge C1 128.81(7) . . ?
Si4 Ge C1 122.05(7) . . ?
N2 Ge Si3 158.84(7) . . ?
N1 Ge Si3 135.68(7) . . ?
Ir Ge Si3 52.322(16) . . ?
Si4 Ge Si3 57.38(2) . . ?
C1 Ge Si3 168.30(7) . . ?
Si3 Si1 Si4 67.81(3) . . ?
Si3 Si1 Si2 142.96(4) . . ?
Si4 Si1 Si2 131.28(4) . . ?
Si3 Si1 Si6 60.06(3) . . ?
Si4 Si1 Si6 81.24(3) . . ?
Si2 Si1 Si6 141.53(4) . . ?
C54 Si2 C39 108.53(12) . . ?
C54 Si2 Cl1 112.25(9) . . ?
C39 Si2 Cl1 99.54(9) . . ?
C54 Si2 Si1 109.04(9) . . ?
C39 Si2 Si1 125.67(9) . . ?
Cl1 Si2 Si1 100.91(4) . . ?
Si1 Si3 Si6 61.64(3) . . ?
Si1 Si3 Ir 124.75(4) . . ?
Si6 Si3 Ir 173.61(4) . . ?
Si1 Si3 Si4 56.20(3) . . ?
Si6 Si3 Si4 76.63(3) . . ?
Ir Si3 Si4 106.90(3) . . ?
Si1 Si3 Ge 95.67(3) . . ?
Si6 Si3 Ge 128.08(3) . . ?
Ir Si3 Ge 54.243(17) . . ?
Si4 Si3 Ge 53.38(2) . . ?
Si1 Si4 Si5 95.15(4) . . ?
Si1 Si4 Ge 107.59(3) . . ?
Si5 Si4 Ge 128.86(3) . . ?
Si1 Si4 Si3 55.98(3) . . ?
Si5 Si4 Si3 88.82(3) . . ?
Ge Si4 Si3 69.25(3) . . ?
C69 Si5 C84 105.16(11) . . ?
C69 Si5 Si6 113.51(9) . . ?
C84 Si5 Si6 124.78(9) . . ?
C69 Si5 Si4 125.95(9) . . ?
C84 Si5 Si4 107.90(9) . . ?
Si6 Si5 Si4 79.61(3) . . ?
C24 Si6 Si3 133.92(9) . . ?
C24 Si6 Si5 127.27(9) . . ?
Si3 Si6 Si5 94.98(4) . . ?
C24 Si6 Si1 125.37(9) . . ?
Si3 Si6 Si1 58.30(3) . . ?
Si5 Si6 Si1 93.83(3) . . ?
C1 N2 C12 130.9(3) . . ?
C1 N2 Ge 92.97(18) . . ?
C12 N2 Ge 136.0(2) . . ?
C1 N1 C2 128.9(2) . . ?
C1 N1 Ge 92.50(17) . . ?
C2 N1 Ge 136.66(19) . . ?
N2 C1 N1 109.2(2) . . ?
N2 C1 C6A 126.4(3) . . ?
N1 C1 C6A 124.2(3) . . ?
N2 C1 C6B 120.9(5) . . ?
N1 C1 C6B 129.1(5) . . ?
N2 C1 Ge 54.39(14) . . ?
N1 C1 Ge 54.81(14) . . ?
C6A C1 Ge 174.9(3) . . ?
C6B C1 Ge 171.8(4) . . ?
N1 C2 C4 104.9(2) . . ?
N1 C2 C3 111.8(3) . . ?
C4 C2 C3 110.3(3) . . ?
N1 C2 C5 112.0(3) . . ?
C4 C2 C5 108.3(3) . . ?
C3 C2 C5 109.4(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A C1 119.5(3) . . ?
C11A C6A C1 120.4(3) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C6A C11A H11A 120.0 . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C1 117.1(5) . . ?
C11B C6B C1 122.8(5) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C13B C12 N2 120.2(8) . . ?
C14A C12 N2 117.8(8) . . ?
C13B C12 C15 109.9(7) . . ?
C14A C12 C15 115.5(9) . . ?
N2 C12 C15 105.3(3) . . ?
C13B C12 C14B 110.0(7) . . ?
N2 C12 C14B 106.1(6) . . ?
C15 C12 C14B 104.1(6) . . ?
C14A C12 C13A 107.1(8) . . ?
N2 C12 C13A 99.7(8) . . ?
C15 C12 C13A 110.2(7) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C13B H1DD 109.5 . . ?
C12 C13B H13E 109.5 . . ?
H1DD C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H1DD C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C23 123.3(3) . . ?
C17 C16 Ir 71.26(17) . . ?
C23 C16 Ir 112.7(2) . . ?
C17 C16 H16 114.1 . . ?
C23 C16 H16 114.1 . . ?
Ir C16 H16 114.1 . . ?
C16 C17 C18 122.9(3) . . ?
C16 C17 Ir 70.79(16) . . ?
C18 C17 Ir 112.4(2) . . ?
C16 C17 H17 114.4 . . ?
C18 C17 H17 114.4 . . ?
Ir C17 H17 114.4 . . ?
C17 C18 C19 112.8(3) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.7(3) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 124.9(3) . . ?
C21 C20 Ir 72.78(18) . . ?
C19 C20 Ir 109.1(2) . . ?
C21 C20 H20 114.1 . . ?
C19 C20 H20 114.1 . . ?
Ir C20 H20 114.1 . . ?
C20 C21 C22 123.4(3) . . ?
C20 C21 Ir 69.89(17) . . ?
C22 C21 Ir 112.7(2) . . ?
C20 C21 H21 114.3 . . ?
C22 C21 H21 114.3 . . ?
Ir C21 H21 114.3 . . ?
C21 C22 C23 113.9(3) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C16 C23 C22 113.2(3) . . ?
C16 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C16 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C29 C24 C25 117.9(2) . . ?
C29 C24 Si6 119.9(2) . . ?
C25 C24 Si6 122.1(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C30 118.3(3) . . ?
C24 C25 C30 122.5(2) . . ?
C27 C26 C25 123.0(3) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C33 122.2(3) . . ?
C26 C27 C33 120.3(3) . . ?
C27 C28 C29 122.2(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 C36 115.8(3) . . ?
C24 C29 C36 123.9(2) . . ?
C25 C30 C31 111.5(3) . . ?
C25 C30 C32 113.4(3) . . ?
C31 C30 C32 109.7(3) . . ?
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 112.1(4) . . ?
C35 C33 C27 113.8(3) . . ?
C34 C33 C27 109.7(3) . . ?
C35 C33 H33 107.0 . . ?
C34 C33 H33 107.0 . . ?
C27 C33 H33 107.0 . . ?
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 110.1(2) . . ?
C37 C36 C38 110.5(3) . . ?
C29 C36 C38 112.5(2) . . ?
C37 C36 H36 107.9 . . ?
C29 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
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 . . ?
C44 C39 C40 117.6(2) . . ?
C44 C39 Si2 125.1(2) . . ?
C40 C39 Si2 117.2(2) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 C51 115.7(2) . . ?
C39 C40 C51 124.5(3) . . ?
C42 C41 C40 122.8(3) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C41 C42 C43 116.9(3) . . ?
C41 C42 C48 122.1(3) . . ?
C43 C42 C48 120.9(3) . . ?
C42 C43 C44 123.1(3) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C43 C44 C39 119.6(3) . . ?
C43 C44 C45 116.7(3) . . ?
C39 C44 C45 123.7(2) . . ?
C44 C45 C47 111.3(3) . . ?
C44 C45 C46 111.1(3) . . ?
C47 C45 C46 110.7(3) . . ?
C44 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C46 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 . . ?
C49B C48 C42 116.2(7) . . ?
C50A C48 C42 111.3(11) . . ?
C49B C48 C50B 114.2(12) . . ?
C42 C48 C50B 111.5(10) . . ?
C50A C48 C49A 112.4(11) . . ?
C42 C48 C49A 110.3(6) . . ?
C50A C48 H48A 107.5 . . ?
C42 C48 H48A 107.5 . . ?
C49A C48 H48A 107.5 . . ?
C49B C48 H48B 104.5 . . ?
C42 C48 H48B 104.5 . . ?
C50B C48 H48B 104.5 . . ?
C48 C49A H49A 109.5 . . ?
C48 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48 C50A H50A 109.5 . . ?
C48 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C48 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 C49B H49D 109.5 . . ?
C48 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48 C50B H50D 109.5 . . ?
C48 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C48 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C40 C51 C52 111.2(2) . . ?
C40 C51 C53 111.3(3) . . ?
C52 C51 C53 110.7(2) . . ?
C40 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
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 117.8(2) . . ?
C55 C54 Si2 125.6(2) . . ?
C59 C54 Si2 116.3(2) . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 C60 115.8(3) . . ?
C54 C55 C60 124.8(2) . . ?
C57 C56 C55 122.4(3) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C58 C57 C56 117.7(3) . . ?
C58 C57 C63 120.3(3) . . ?
C56 C57 C63 122.0(3) . . ?
C57 C58 C59 122.2(3) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C54 119.7(3) . . ?
C58 C59 C66 117.6(3) . . ?
C54 C59 C66 122.7(2) . . ?
C61 C60 C62 110.3(3) . . ?
C61 C60 C55 111.8(3) . . ?
C62 C60 C55 111.3(3) . . ?
C61 C60 H60 107.7 . . ?
C62 C60 H60 107.7 . . ?
C55 C60 H60 107.7 . . ?
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 . . ?
C64B C63 C57 116.5(8) . . ?
C57 C63 C65A 114.4(3) . . ?
C57 C63 C64A 109.0(3) . . ?
C65A C63 C64A 105.4(3) . . ?
C64B C63 C65B 122.0(12) . . ?
C57 C63 C65B 105.5(6) . . ?
C57 C63 H63A 109.3 . . ?
C65A C63 H63A 109.3 . . ?
C64A C63 H63A 109.3 . . ?
C64B C63 H63B 103.5 . . ?
C57 C63 H63B 103.5 . . ?
C65B C63 H63B 103.5 . . ?
C63 C64A H64A 109.5 . . ?
C63 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63 C65A H65A 109.5 . . ?
C63 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63 C64B H64D 109.5 . . ?
C63 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63 C65B H65D 109.5 . . ?
C63 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C59 C66 C67 111.4(3) . . ?
C59 C66 C68 112.9(2) . . ?
C67 C66 C68 110.1(3) . . ?
C59 C66 H66 107.4 . . ?
C67 C66 H66 107.4 . . ?
C68 C66 H66 107.4 . . ?
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 117.1(2) . . ?
C70 C69 Si5 117.34(19) . . ?
C74 C69 Si5 125.5(2) . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 C75 115.9(2) . . ?
C69 C70 C75 123.8(2) . . ?
C72 C71 C70 122.9(3) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 C72 C73 116.8(3) . . ?
C71 C72 C78 121.4(3) . . ?
C73 C72 C78 121.8(3) . . ?
C72 C73 C74 123.0(3) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 H73 118.5 . . ?
C73 C74 C69 119.6(2) . . ?
C73 C74 C81 116.6(2) . . ?
C69 C74 C81 123.8(2) . . ?
C70 C75 C76 112.3(2) . . ?
C70 C75 C77 110.9(3) . . ?
C76 C75 C77 111.2(3) . . ?
C70 C75 H75 107.4 . . ?
C76 C75 H75 107.4 . . ?
C77 C75 H75 107.4 . . ?
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 . . ?
C80 C78 C72 111.0(3) . . ?
C80 C78 C79 111.4(3) . . ?
C72 C78 C79 111.5(3) . . ?
C80 C78 H78 107.6 . . ?
C72 C78 H78 107.6 . . ?
C79 C78 H78 107.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C82 108.7(2) . . ?
C83 C81 C74 111.9(2) . . ?
C82 C81 C74 112.4(2) . . ?
C83 C81 H81 107.9 . . ?
C82 C81 H81 107.9 . . ?
C74 C81 H81 107.9 . . ?
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 117.3(2) . . ?
C89 C84 Si5 116.0(2) . . ?
C85 C84 Si5 126.6(2) . . ?
C86 C85 C84 119.9(3) . . ?
C86 C85 C90 116.8(3) . . ?
C84 C85 C90 123.4(2) . . ?
C87 C86 C85 122.7(3) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
C86 C87 C88 117.2(3) . . ?
C86 C87 C93 120.8(3) . . ?
C88 C87 C93 122.0(3) . . ?
C87 C88 C89 122.3(3) . . ?
C87 C88 H88 118.8 . . ?
C89 C88 H88 118.8 . . ?
C88 C89 C84 120.6(3) . . ?
C88 C89 C96 117.2(3) . . ?
C84 C89 C96 122.2(3) . . ?
C85 C90 C91 111.8(2) . . ?
C85 C90 C92 112.6(3) . . ?
C91 C90 C92 109.5(2) . . ?
C85 C90 H90 107.6 . . ?
C91 C90 H90 107.6 . . ?
C92 C90 H90 107.6 . . ?
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 C94 126.4(7) . . ?
C95A C93 C94 116.5(5) . . ?
C95B C93 C87 116.9(7) . . ?
C95A C93 C87 116.0(4) . . ?
C94 C93 C87 111.4(3) . . ?
C95A C93 H93A 103.6 . . ?
C94 C93 H93A 103.6 . . ?
C87 C93 H93A 103.6 . . ?
C95B C93 H93B 97.7 . . ?
C94 C93 H93B 97.7 . . ?
C87 C93 H93B 97.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95A H95A 109.5 . . ?
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 C95B H95D 109.5 . . ?
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 111.9(3) . . ?
C89 C96 C98 111.5(3) . . ?
C97 C96 C98 112.1(3) . . ?
C89 C96 H96 107.0 . . ?
C97 C96 H96 107.0 . . ?
C98 C96 H96 107.0 . . ?
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 . . ?
C02_1 C01_1 H01A_1 109.5 . . ?
C02_1 C01_1 H01B_1 109.5 . . ?
H01A_1 C01_1 H01B_1 109.5 . . ?
C02_1 C01_1 H01C_1 109.5 . . ?
H01A_1 C01_1 H01C_1 109.5 . . ?
H01B_1 C01_1 H01C_1 109.5 . . ?
C02_1 C01_1 H06C_1 59.4(11) . 3_675 ?
H01A_1 C01_1 H06C_1 100.8 . 3_675 ?
H01B_1 C01_1 H06C_1 57.2 . 3_675 ?
H01C_1 C01_1 H06C_1 149.7 . 3_675 ?
C03_1 C02_1 C01_1 134.3(14) . . ?
C03_1 C02_1 H02A_1 103.6 . . ?
C01_1 C02_1 H02A_1 103.6 . . ?
C03_1 C02_1 H02B_1 103.6 . . ?
C01_1 C02_1 H02B_1 103.6 . . ?
H02A_1 C02_1 H02B_1 105.3 . . ?
C03_1 C02_1 H06C_1 116.0(15) . 3_675 ?
C01_1 C02_1 H06C_1 49.9(10) . 3_675 ?
H02A_1 C02_1 H06C_1 63.5 . 3_675 ?
H02B_1 C02_1 H06C_1 140.3 . 3_675 ?
C02_1 C03_1 C04_1 140.5(12) . . ?
C02_1 C03_1 H03A_1 101.9 . . ?
C04_1 C03_1 H03A_1 101.9 . . ?
C02_1 C03_1 H03B_1 101.9 . . ?
C04_1 C03_1 H03B_1 101.9 . . ?
H03A_1 C03_1 H03B_1 104.7 . . ?
C02_1 C03_1 H04B_1 133.8(14) . 3_675 ?
C04_1 C03_1 H04B_1 54.5(11) . 3_675 ?
H03A_1 C03_1 H04B_1 48.0 . 3_675 ?
H03B_1 C03_1 H04B_1 117.8 . 3_675 ?
C05_1 C04_1 C03_1 132.7(13) . . ?
C05_1 C04_1 H04A_1 104.1 . . ?
C03_1 C04_1 H04A_1 104.1 . . ?
C05_1 C04_1 H04B_1 104.1 . . ?
C03_1 C04_1 H04B_1 104.1 . . ?
H04A_1 C04_1 H04B_1 105.5 . . ?
C05_1 C04_1 H04B_1 103.3(17) . 3_675 ?
C03_1 C04_1 H04B_1 51.7(9) . 3_675 ?
H04A_1 C04_1 H04B_1 72.7 . 3_675 ?
H04B_1 C04_1 H04B_1 152.1 . 3_675 ?
C04_1 C05_1 C06_1 137.7(15) . . ?
C04_1 C05_1 H05A_1 102.7 . . ?
C06_1 C05_1 H05A_1 102.7 . . ?
C04_1 C05_1 H05B_1 102.7 . . ?
C06_1 C05_1 H05B_1 102.7 . . ?
H05A_1 C05_1 H05B_1 105.0 . . ?
C04_1 C05_1 H02B_1 114.4(13) . 3_675 ?
C06_1 C05_1 H02B_1 52.0(9) . 3_675 ?
H05A_1 C05_1 H02B_1 63.2 . 3_675 ?
H05B_1 C05_1 H02B_1 142.6 . 3_675 ?
C05_1 C06_1 H06A_1 109.5 . . ?
C05_1 C06_1 H06B_1 109.5 . . ?
H06A_1 C06_1 H06B_1 109.5 . . ?
C05_1 C06_1 H06C_1 109.5 . . ?
H06A_1 C06_1 H06C_1 109.5 . . ?
H06B_1 C06_1 H06C_1 109.5 . . ?
C05_1 C06_1 H02B_1 63.8(10) . 3_675 ?
H06A_1 C06_1 H02B_1 102.4 . 3_675 ?
H06B_1 C06_1 H02B_1 51.9 . 3_675 ?
H06C_1 C06_1 H02B_1 147.5 . 3_675 ?
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 C16 2.153(3) . ?
Ir C17 2.159(3) . ?
Ir C20 2.161(3) . ?
Ir C21 2.198(3) . ?
Ir Si3 2.3517(7) . ?
Ir Ge 2.4113(3) . ?
Ge N2 1.995(2) . ?
Ge N1 2.005(2) . ?
Ge Si4 2.4444(8) . ?
Ge C1 2.451(3) . ?
Ge Si3 2.8481(8) . ?
Si1 Si3 2.2962(10) . ?
Si1 Si4 2.3021(10) . ?
Si1 Si2 2.3557(10) . ?
Si1 Si6 2.3747(10) . ?
Si2 C54 1.904(3) . ?
Si2 C39 1.908(3) . ?
Si2 Cl1 2.0951(10) . ?
Si3 Si6 2.3387(10) . ?
Si3 Si4 2.5652(10) . ?
Si4 Si5 2.3893(10) . ?
Si5 C69 1.926(3) . ?
Si5 C84 1.929(3) . ?
Si5 Si6 2.3677(10) . ?
Si6 C24 1.912(3) . ?
N2 C1 1.324(4) . ?
N2 C12 1.473(4) . ?
N1 C1 1.325(4) . ?
N1 C2 1.486(4) . ?
C1 C6A 1.498(4) . ?
C1 C6B 1.504(5) . ?
C2 C4 1.512(5) . ?
C2 C3 1.525(5) . ?
C2 C5 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C6B C7B 1.3900 . ?
C6B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12 C13B 1.418(16) . ?
C12 C14A 1.449(19) . ?
C12 C15 1.523(5) . ?
C12 C14B 1.621(16) . ?
C12 C13A 1.690(19) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C13B H1DD 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(4) . ?
C16 C23 1.510(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.517(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.537(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.520(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.534(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.406(4) . ?
C24 C25 1.422(4) . ?
C25 C26 1.395(4) . ?
C25 C30 1.514(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 C33 1.523(4) . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C29 C36 1.528(4) . ?
C30 C31 1.524(4) . ?
C30 C32 1.533(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.498(6) . ?
C33 C34 1.518(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.523(4) . ?
C36 C38 1.528(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.419(4) . ?
C39 C40 1.421(4) . ?
C40 C41 1.395(4) . ?
C40 C51 1.523(4) . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 C48 1.515(4) . ?
C43 C44 1.394(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.517(4) . ?
C45 C47 1.528(4) . ?
C45 C46 1.528(4) . ?
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 C49B 1.363(17) . ?
C48 C50A 1.37(3) . ?
C48 C50B 1.58(2) . ?
C48 C49A 1.641(16) . ?
C48 H48A 1.0000 . ?
C48 H48B 1.0000 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 C52 1.528(4) . ?
C51 C53 1.532(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 C55 1.414(4) . ?
C54 C59 1.416(4) . ?
C55 C56 1.395(4) . ?
C55 C60 1.530(4) . ?
C56 C57 1.381(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(4) . ?
C57 C63 1.517(4) . ?
C58 C59 1.396(4) . ?
C58 H58 0.9500 . ?
C59 C66 1.523(4) . ?
C60 C61 1.522(5) . ?
C60 C62 1.525(5) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64B 1.289(18) . ?
C63 C65A 1.550(6) . ?
C63 C64A 1.557(5) . ?
C63 C65B 1.58(2) . ?
C63 H63A 1.0000 . ?
C63 H63B 1.0000 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66 C67 1.529(4) . ?
C66 C68 1.534(4) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.419(4) . ?
C69 C74 1.421(4) . ?
C70 C71 1.392(4) . ?
C70 C75 1.523(4) . ?
C71 C72 1.377(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(4) . ?
C72 C78 1.515(4) . ?
C73 C74 1.397(4) . ?
C73 H73 0.9500 . ?
C74 C81 1.527(4) . ?
C75 C76 1.526(5) . ?
C75 C77 1.533(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.513(5) . ?
C78 C79 1.526(5) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.522(4) . ?
C81 C82 1.523(4) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.408(4) . ?
C84 C85 1.419(4) . ?
C85 C86 1.396(4) . ?
C85 C90 1.520(4) . ?
C86 C87 1.378(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.384(5) . ?
C87 C93 1.524(4) . ?
C88 C89 1.393(4) . ?
C88 H88 0.9500 . ?
C89 C96 1.521(4) . ?
C90 C91 1.525(4) . ?
C90 C92 1.533(4) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95B 1.366(16) . ?
C93 C95A 1.430(9) . ?
C93 C94 1.472(6) . ?
C93 H93A 1.0000 . ?
C93 H93B 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96 C97 1.527(5) . ?
C96 C98 1.535(4) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C01_1 C02_1 1.427(13) . ?
C01_1 H01A_1 0.9800 . ?
C01_1 H01B_1 0.9800 . ?
C01_1 H01C_1 0.9800 . ?
C01_1 H06C_1 1.16(2) 3_675 ?
C02_1 C03_1 1.310(11) . ?
C02_1 H02A_1 0.9900 . ?
C02_1 H02B_1 0.9900 . ?
C02_1 H06C_1 1.30(2) 3_675 ?
C03_1 C04_1 1.451(12) . ?
C03_1 H03A_1 0.9900 . ?
C03_1 H03B_1 0.9900 . ?
C03_1 H04B_1 1.187(19) 3_675 ?
C04_1 C05_1 1.357(11) . ?
C04_1 H04A_1 0.9900 . ?
C04_1 H04B_1 0.9900 . ?
C04_1 H04B_1 1.23(3) 3_675 ?
C05_1 C06_1 1.447(12) . ?
C05_1 H05A_1 0.9900 . ?
C05_1 H05B_1 0.9900 . ?
C06_1 H06A_1 0.9800 . ?
C06_1 H06B_1 0.9800 . ?
C06_1 H06C_1 0.9800 . ?
