# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_sh4609_a
_database_code_depnum_ccdc_archive 'CCDC 2447266'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Universitaet des Saarlandes
Germany
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_sh4609_a            
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ir1      --Si2      .       10.9 s.u.  
RESPONSE: According to other characterizations there is no doubt about the atom
 assignments.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H114 Cl Hf Ir N2 Si6'
_chemical_formula_sum            'C78 H114 Cl Hf Ir N2 Si6'
_chemical_formula_weight         1654.39

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'
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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.9983(9)
_cell_length_b                   16.0655(12)
_cell_length_c                   20.4888(14)
_cell_angle_alpha                85.512(3)
_cell_angle_beta                 73.304(3)
_cell_angle_gamma                70.764(3)
_cell_volume                     3868.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9589
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    3.228
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.7455
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I?S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106012
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             13360
_reflns_number_gt                11077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+17.2515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13360
_refine_ls_number_parameters     852
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.60426(2) 0.48684(2) 0.29653(2) 0.01924(5) Uani 1 1 d . . . . .
Hf1 Hf 0.89059(2) 0.38805(2) 0.10049(2) 0.02044(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80797(11) 0.54600(8) 0.09262(6) 0.0286(3) Uani 1 1 d . . . . .
Si6 Si 0.46279(11) 0.46575(8) 0.25865(6) 0.0184(3) Uani 1 1 d . . . . .
Si1 Si 0.55595(11) 0.32602(8) 0.20889(6) 0.0180(3) Uani 1 1 d . . . . .
Si3 Si 0.60790(12) 0.34008(8) 0.31464(6) 0.0191(3) Uani 1 1 d . . . . .
Si2 Si 0.72545(11) 0.35138(9) 0.20299(7) 0.0209(3) Uani 1 1 d . . . . .
Si4 Si 0.74091(11) 0.21113(8) 0.26086(6) 0.0184(3) Uani 1 1 d . . . . .
Si5 Si 0.58165(11) 0.18061(8) 0.24591(6) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.3781(3) 0.5459(2) 0.20799(19) 0.0192(9) Uani 1 1 d . . . . .
N2 N 0.3094(3) 0.5022(2) 0.30745(19) 0.0193(9) Uani 1 1 d . . . . .
C1 C 0.2825(4) 0.5553(3) 0.2572(2) 0.0207(11) Uani 1 1 d . . . . .
C2 C 0.1686(4) 0.6147(3) 0.2539(2) 0.0233(11) Uani 1 1 d . . . . .
C3 C 0.1362(5) 0.7034(3) 0.2726(3) 0.0306(13) Uani 1 1 d . . . . .
H3 H 0.182534 0.723929 0.291288 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0357(5) 0.7610(4) 0.2634(3) 0.0389(15) Uani 1 1 d . . . . .
H4 H 0.012525 0.821305 0.276591 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0308(5) 0.7318(4) 0.2355(3) 0.0419(16) Uani 1 1 d . . . . .
H5 H -0.098895 0.772140 0.228627 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0012(5) 0.6438(4) 0.2175(3) 0.0373(14) Uani 1 1 d . . . . .
H6 H -0.044948 0.623821 0.198220 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1006(4) 0.5848(3) 0.2274(3) 0.0287(12) Uani 1 1 d . . . . .
H7 H 0.121713 0.524111 0.216085 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3962(4) 0.5677(3) 0.1345(2) 0.0222(11) Uani 1 1 d . . . . .
C9 C 0.5212(4) 0.5610(4) 0.1078(2) 0.0281(12) Uani 1 1 d . . . . .
H9A H 0.540831 0.568242 0.058322 0.042 Uiso 1 1 calc R U . . .
H9B H 0.568235 0.503061 0.118750 0.042 Uiso 1 1 calc R U . . .
H9C H 0.534729 0.607254 0.129357 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3240(5) 0.6609(3) 0.1224(3) 0.0316(13) Uani 1 1 d . . . . .
H10A H 0.349249 0.675546 0.074421 0.047 Uiso 1 1 calc R U . . .
H10B H 0.332254 0.702896 0.151200 0.047 Uiso 1 1 calc R U . . .
H10C H 0.244284 0.663945 0.133992 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3734(5) 0.4991(4) 0.0982(3) 0.0316(13) Uani 1 1 d . . . . .
H11A H 0.388595 0.511159 0.049332 0.047 Uiso 1 1 calc R U . . .
H11B H 0.293977 0.501745 0.116842 0.047 Uiso 1 1 calc R U . . .
H11C H 0.422986 0.440167 0.105126 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2399(4) 0.5016(3) 0.3796(2) 0.0259(12) Uani 1 1 d . . . . .
C13 C 0.1242(5) 0.4950(4) 0.3829(3) 0.0401(15) Uani 1 1 d . . . . .
H13A H 0.085101 0.486062 0.430215 0.060 Uiso 1 1 calc R U . . .
H13B H 0.134044 0.445192 0.354473 0.060 Uiso 1 1 calc R U . . .
H13C H 0.078882 0.549668 0.366330 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2283(5) 0.5843(4) 0.4170(3) 0.0392(15) Uani 1 1 d . . . . .
H14A H 0.189994 0.581033 0.465458 0.059 Uiso 1 1 calc R U . . .
H14B H 0.183746 0.636551 0.397549 0.059 Uiso 1 1 calc R U . . .
H14C H 0.303833 0.588209 0.412105 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3042(5) 0.4202(4) 0.4117(3) 0.0385(15) Uani 1 1 d . . . . .
H15A H 0.259058 0.414733 0.458174 0.058 Uiso 1 1 calc R U . . .
H15B H 0.376623 0.425530 0.412883 0.058 Uiso 1 1 calc R U . . .
H15C H 0.318559 0.367802 0.384630 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6068(5) 0.6158(3) 0.2590(3) 0.0263(12) Uani 1 1 d . . . . .
H16 H 0.589942 0.628865 0.213940 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7081(5) 0.6378(3) 0.2629(3) 0.0321(13) Uani 1 1 d . . . . .
H17A H 0.687970 0.702674 0.266288 0.038 Uiso 1 1 calc R U . . .
H17B H 0.769544 0.617526 0.220247 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7531(5) 0.5956(3) 0.3244(3) 0.0324(13) Uani 1 1 d . . . . .
H18A H 0.835800 0.584930 0.312436 0.039 Uiso 1 1 calc R U . . .
H18B H 0.716412 0.637207 0.363812 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7297(5) 0.5088(3) 0.3446(3) 0.0276(12) Uani 1 1 d . . . . .
H19 H 0.798906 0.456535 0.342345 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6317(5) 0.5045(3) 0.3946(2) 0.0273(12) Uani 1 1 d . . . . .
H20 H 0.644292 0.449700 0.422157 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5373(5) 0.5830(3) 0.4325(3) 0.0351(14) Uani 1 1 d . . . . .
H21A H 0.563883 0.605229 0.466179 0.042 Uiso 1 1 calc R U . . .
H21B H 0.472154 0.563561 0.457960 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4968(5) 0.6589(3) 0.3855(3) 0.0337(13) Uani 1 1 d . . . . .
H22A H 0.416541 0.693182 0.407020 0.040 Uiso 1 1 calc R U . . .
H22B H 0.542372 0.699003 0.379946 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5073(5) 0.6253(3) 0.3156(3) 0.0288(12) Uani 1 1 d . . . . .
H23 H 0.434577 0.643991 0.302668 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8430(5) 0.4029(4) -0.0111(2) 0.0303(13) Uani 1 1 d . . . . .
H24 H 0.811523 0.459697 -0.033153 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9592(5) 0.3539(4) -0.0228(2) 0.0323(13) Uani 1 1 d . . . . .
H25 H 1.023515 0.369110 -0.055798 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9666(5) 0.2724(4) 0.0101(2) 0.0314(13) Uani 1 1 d . . . . .
H26 H 1.036974 0.220374 0.004701 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8558(5) 0.2730(4) 0.0437(2) 0.0298(12) Uani 1 1 d . . . . .
H27 H 0.834355 0.221500 0.066639 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7793(5) 0.3543(4) 0.0315(3) 0.0289(12) Uani 1 1 d . . . . .
H28 H 0.694900 0.369962 0.044259 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9943(4) 0.3177(4) 0.1864(3) 0.0327(13) Uani 1 1 d . . . . .
H29 H 0.970971 0.277440 0.223185 0.039 Uiso 1 1 calc R U . . .
C30 C 1.0695(4) 0.2914(4) 0.1223(3) 0.0317(13) Uani 1 1 d . . . . .
H30 H 1.109948 0.228975 0.105757 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0913(4) 0.3664(4) 0.0886(3) 0.0296(12) Uani 1 1 d . . . . .
H31 H 1.150809 0.366206 0.044942 0.036 Uiso 1 1 calc R U . . .
C32 C 1.0309(5) 0.4379(4) 0.1337(3) 0.0317(13) Uani 1 1 d . . . . .
H32 H 1.038007 0.498239 0.126563 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9684(4) 0.4095(4) 0.1935(3) 0.0329(13) Uani 1 1 d . . . . .
H33 H 0.924487 0.445493 0.236179 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8750(4) 0.1270(3) 0.2772(2) 0.0231(11) Uani 1 1 d . . . . .
C35 C 0.9090(4) 0.1323(3) 0.3360(3) 0.0265(12) Uani 1 1 d . . . . .
C36 C 1.0130(5) 0.0762(4) 0.3419(3) 0.0335(13) Uani 1 1 d . . . . .
H36 H 1.035944 0.081594 0.380965 0.040 Uiso 1 1 calc R U . . .
C37 C 1.0847(5) 0.0124(4) 0.2926(3) 0.0339(13) Uani 1 1 d . . . . .
C38 C 1.0489(5) 0.0055(4) 0.2362(3) 0.0348(14) Uani 1 1 d . . . . .
H38 H 1.095196 -0.039359 0.202902 0.042 Uiso 1 1 calc R U . . .
C39 C 0.9464(4) 0.0627(3) 0.2270(3) 0.0268(12) Uani 1 1 d . . . . .
C40 C 0.9201(4) 0.0534(3) 0.1602(2) 0.0279(12) Uani 1 1 d . . . . .
H40 H 0.845981 0.099420 0.160737 0.033 Uiso 1 1 calc R U . . .
C41 C 1.0105(5) 0.0711(4) 0.0997(3) 0.0404(15) Uani 1 1 d . . . . .
H41A H 0.990495 0.068288 0.057468 0.061 Uiso 1 1 calc R U . . .
H41B H 1.084087 0.026537 0.097695 0.061 Uiso 1 1 calc R U . . .
H41C H 1.014910 0.129785 0.105023 0.061 Uiso 1 1 calc R U . . .
C42 C 0.9093(5) -0.0355(4) 0.1500(3) 0.0430(15) Uani 1 1 d . . . . .
H42A H 0.891794 -0.036398 0.106673 0.064 Uiso 1 1 calc R U . . .
H42B H 0.848288 -0.045520 0.187480 0.064 Uiso 1 1 calc R U . . .
H42C H 0.980963 -0.081969 0.149225 0.064 Uiso 1 1 calc R U . . .
C43 C 0.8389(5) 0.2000(3) 0.3928(2) 0.0286(12) Uani 1 1 d . . . . .
H43 H 0.758654 0.218524 0.390632 0.034 Uiso 1 1 calc R U . . .
C44 C 0.8757(5) 0.2821(4) 0.3815(3) 0.0399(15) Uani 1 1 d . . . . .
H44A H 0.831146 0.324002 0.419470 0.060 Uiso 1 1 calc R U . . .
H44B H 0.863039 0.309588 0.338788 0.060 Uiso 1 1 calc R U . . .
H44C H 0.956382 0.265570 0.378830 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8393(5) 0.1654(4) 0.4638(3) 0.0349(13) Uani 1 1 d . . . . .
H45A H 0.785821 0.210467 0.497712 0.052 Uiso 1 1 calc R U . . .
H45B H 0.915734 0.151131 0.469214 0.052 Uiso 1 1 calc R U . . .
H45C H 0.816697 0.112165 0.470352 0.052 Uiso 1 1 calc R U . . .
C46 C 1.1982(5) -0.0450(4) 0.3030(3) 0.0429(15) Uani 1 1 d . . . . .
H46 H 1.234626 -0.004574 0.315068 0.051 Uiso 1 1 calc R U . . .
C47 C 1.2797(5) -0.0975(4) 0.2409(3) 0.0500(17) Uani 1 1 d . . . . .
H47A H 1.351861 -0.129799 0.250670 0.075 Uiso 1 1 calc R U . . .
H47B H 1.292488 -0.057576 0.203011 0.075 Uiso 1 1 calc R U . . .
H47C H 1.247780 -0.139415 0.228533 0.075 Uiso 1 1 calc R U . . .
C48 C 1.1791(6) -0.1058(4) 0.3638(3) 0.0517(18) Uani 1 1 d . . . . .
H48A H 1.252589 -0.143615 0.369175 0.078 Uiso 1 1 calc R U . . .
H48B H 1.136909 -0.142613 0.355640 0.078 Uiso 1 1 calc R U . . .
H48C H 1.135703 -0.070074 0.405368 0.078 Uiso 1 1 calc R U . . .
C49 C 0.6029(4) 0.0809(3) 0.1905(2) 0.0198(10) Uani 1 1 d . . . . .
C50 C 0.5977(4) -0.0003(3) 0.2216(2) 0.0211(11) Uani 1 1 d . . . . .
C51 C 0.5970(4) -0.0687(3) 0.1840(3) 0.0280(12) Uani 1 1 d . . . . .
H51 H 0.594065 -0.122443 0.206117 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6005(5) -0.0614(3) 0.1159(3) 0.0288(12) Uani 1 1 d D . . . .
C53 C 0.6106(5) 0.0165(3) 0.0848(3) 0.0302(13) Uani 1 1 d . . . . .
H53 H 0.614562 0.022737 0.037743 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6151(4) 0.0858(3) 0.1191(2) 0.0211(11) Uani 1 1 d . . . . .
C55 C 0.6345(4) 0.1644(3) 0.0762(2) 0.0241(11) Uani 1 1 d . . . . .
H55 H 0.657124 0.200444 0.103740 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5275(5) 0.2239(3) 0.0585(3) 0.0328(13) Uani 1 1 d . . . . .
H56A H 0.545080 0.271642 0.029497 0.049 Uiso 1 1 calc R U . . .
H56B H 0.468770 0.248991 0.100555 0.049 Uiso 1 1 calc R U . . .
H56C H 0.500127 0.189221 0.034264 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7322(5) 0.1338(3) 0.0105(2) 0.0312(13) Uani 1 1 d . . . . .
H57A H 0.751784 0.184964 -0.011798 0.047 Uiso 1 1 calc R U . . .
H57B H 0.708432 0.105146 -0.020378 0.047 Uiso 1 1 calc R U . . .
H57C H 0.798573 0.091968 0.021942 0.047 Uiso 1 1 calc R U . . .
C58 C 0.5917(4) -0.0180(3) 0.2967(2) 0.0231(11) Uani 1 1 d . . . . .
H58 H 0.594567 0.035688 0.316778 0.028 Uiso 1 1 calc R U . . .
C59 C 0.4794(5) -0.0326(3) 0.3356(3) 0.0296(12) Uani 1 1 d . . . . .
H59A H 0.474692 -0.038623 0.384239 0.044 Uiso 1 1 calc R U . . .
H59B H 0.475716 -0.086498 0.318325 0.044 Uiso 1 1 calc R U . . .
H59C H 0.415906 0.017787 0.329098 0.044 Uiso 1 1 calc R U . . .
C60 C 0.6914(5) -0.0961(3) 0.3069(3) 0.0347(14) Uani 1 1 d . . . . .
H60A H 0.680484 -0.107605 0.355715 0.052 Uiso 1 1 calc R U . . .
H60B H 0.762148 -0.082237 0.288164 0.052 Uiso 1 1 calc R U . . .
H60C H 0.695554 -0.148458 0.283468 0.052 Uiso 1 1 calc R U . . .
C64 C 0.4514(4) 0.1852(3) 0.3221(2) 0.0181(10) Uani 1 1 d . . . . .
C65 C 0.4492(4) 0.1722(3) 0.3922(2) 0.0200(11) Uani 1 1 d . . . . .
C66 C 0.3488(4) 0.1754(3) 0.4412(2) 0.0245(11) Uani 1 1 d . . . . .
H66 H 0.349456 0.166579 0.487494 0.029 Uiso 1 1 calc R U . . .
C67 C 0.2477(4) 0.1910(3) 0.4252(2) 0.0273(12) Uani 1 1 d . . . . .
C68 C 0.2489(4) 0.2050(3) 0.3576(3) 0.0264(12) Uani 1 1 d . . . . .
H68 H 0.180001 0.216927 0.345714 0.032 Uiso 1 1 calc R U . . .
C69 C 0.3472(4) 0.2021(3) 0.3063(2) 0.0225(11) Uani 1 1 d . . . . .
C70 C 0.3356(4) 0.2179(3) 0.2339(2) 0.0226(11) Uani 1 1 d . . . . .
H70 H 0.412585 0.213643 0.203328 0.027 Uiso 1 1 calc R U . . .
C71 C 0.2575(5) 0.3112(3) 0.2273(3) 0.0288(12) Uani 1 1 d . . . . .
H71A H 0.257009 0.321652 0.179612 0.043 Uiso 1 1 calc R U . . .
H71B H 0.285178 0.354184 0.242348 0.043 Uiso 1 1 calc R U . . .
H71C H 0.180413 0.317651 0.255713 0.043 Uiso 1 1 calc R U . . .
C72 C 0.2991(5) 0.1478(4) 0.2094(3) 0.0327(13) Uani 1 1 d . . . . .
H72A H 0.301810 0.156576 0.161109 0.049 Uiso 1 1 calc R U . . .
H72B H 0.221539 0.152590 0.236101 0.049 Uiso 1 1 calc R U . . .
H72C H 0.350479 0.089180 0.215131 0.049 Uiso 1 1 calc R U . . .
C73 C 0.5526(4) 0.1562(3) 0.4182(2) 0.0201(10) Uani 1 1 d . . . . .
H73 H 0.618824 0.155407 0.378271 0.024 Uiso 1 1 calc R U . . .
C74 C 0.5831(4) 0.0691(3) 0.4553(2) 0.0254(11) Uani 1 1 d . . . . .
H74A H 0.651853 0.061640 0.469077 0.038 Uiso 1 1 calc R U . . .
H74B H 0.596673 0.020261 0.424815 0.038 Uiso 1 1 calc R U . . .
H74C H 0.520485 0.069655 0.495803 0.038 Uiso 1 1 calc R U . . .
C75 C 0.5330(5) 0.2310(3) 0.4666(2) 0.0264(12) Uani 1 1 d . . . . .
H75A H 0.602047 0.222250 0.480386 0.040 Uiso 1 1 calc R U . . .
H75B H 0.470351 0.231312 0.507106 0.040 Uiso 1 1 calc R U . . .
H75C H 0.513983 0.287452 0.443519 0.040 Uiso 1 1 calc R U . . .
C76 C 0.1385(5) 0.1949(4) 0.4806(3) 0.0369(14) Uani 1 1 d . . . . .
H76 H 0.075668 0.209657 0.458332 0.044 Uiso 1 1 calc R U . . .
C77 C 0.1469(5) 0.1068(4) 0.5141(3) 0.0520(19) Uani 1 1 d . . . . .
H77A H 0.073349 0.109427 0.545983 0.078 Uiso 1 1 calc R U . . .
H77B H 0.204514 0.092527 0.538941 0.078 Uiso 1 1 calc R U . . .
H77C H 0.168201 0.061162 0.479184 0.078 Uiso 1 1 calc R U . . .
C78 C 0.1078(6) 0.2667(5) 0.5339(4) 0.067(2) Uani 1 1 d . . . . .
H78A H 0.034779 0.270137 0.566700 0.101 Uiso 1 1 calc R U . . .
H78B H 0.102408 0.323482 0.511463 0.101 Uiso 1 1 calc R U . . .
H78C H 0.166652 0.252498 0.557873 0.101 Uiso 1 1 calc R U . . .
C61A C 0.5969(9) -0.1331(5) 0.0730(5) 0.039(2) Uani 0.781(11) 1 d D U P A 1
H61A H 0.536385 -0.103633 0.049930 0.046 Uiso 0.781(11) 1 calc R U P A 1
C62A C 0.5651(10) -0.2071(5) 0.1103(4) 0.048(2) Uani 0.781(11) 1 d D U P A 1
H62A H 0.494071 -0.184126 0.146401 0.072 Uiso 0.781(11) 1 calc R U P A 1
H62B H 0.554781 -0.244508 0.078779 0.072 Uiso 0.781(11) 1 calc R U P A 1
H62C H 0.625222 -0.241981 0.130672 0.072 Uiso 0.781(11) 1 calc R U P A 1
C63A C 0.7048(8) -0.1640(7) 0.0172(5) 0.077(4) Uani 0.781(11) 1 d D U P A 1
H63A H 0.722905 -0.112915 -0.006268 0.116 Uiso 0.781(11) 1 calc R U P A 1
H63B H 0.766379 -0.198394 0.036583 0.116 Uiso 0.781(11) 1 calc R U P A 1
H63C H 0.695938 -0.200921 -0.015310 0.116 Uiso 0.781(11) 1 calc R U P A 1
C61B C 0.609(3) -0.1412(16) 0.0762(18) 0.050(5) Uani 0.219(11) 1 d D U P A 2
H61B H 0.606927 -0.123410 0.028635 0.059 Uiso 0.219(11) 1 calc R U P A 2
C62B C 0.718(2) -0.212(2) 0.0738(18) 0.064(6) Uani 0.219(11) 1 d D U P A 2
H62D H 0.781668 -0.190719 0.050711 0.096 Uiso 0.219(11) 1 calc R U P A 2
H62E H 0.721670 -0.229133 0.120270 0.096 Uiso 0.219(11) 1 calc R U P A 2
H62F H 0.723069 -0.263485 0.048682 0.096 Uiso 0.219(11) 1 calc R U P A 2
C63B C 0.509(3) -0.170(2) 0.1106(18) 0.055(6) Uani 0.219(11) 1 d D U P A 2
H63D H 0.439771 -0.120994 0.111038 0.082 Uiso 0.219(11) 1 calc R U P A 2
H63E H 0.512029 -0.220422 0.085910 0.082 Uiso 0.219(11) 1 calc R U P A 2
H63F H 0.510630 -0.186069 0.157499 0.082 Uiso 0.219(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C16 2.160(5) . ?
Ir1 C23 2.167(5) . ?
Ir1 C20 2.194(5) . ?
Ir1 C19 2.260(5) . ?
Ir1 Si6 2.3175(15) . ?
Ir1 Si3 2.3451(13) . ?
Ir1 Si2 2.7478(14) . ?
Hf1 Cl1 2.4204(12) . ?
Hf1 C31 2.458(5) . ?
Hf1 C25 2.466(5) . ?
Hf1 C30 2.476(5) . ?
Hf1 C26 2.477(5) . ?
Hf1 C27 2.482(5) . ?
Hf1 C32 2.488(6) . ?
Hf1 C28 2.489(5) . ?
Hf1 C33 2.493(5) . ?
Hf1 C29 2.498(5) . ?
Hf1 C24 2.509(5) . ?
Hf1 Si2 2.7229(13) . ?
Si6 N1 1.860(4) . ?
Si6 N2 1.870(4) . ?
Si6 C1 2.318(5) . ?
Si6 Si1 2.3243(17) . ?
Si6 Si3 2.7058(18) . ?
Si1 Si2 2.338(2) . ?
Si1 Si5 2.3449(17) . ?
Si1 Si3 2.4937(19) . ?
Si3 Si4 2.3232(17) . ?
Si3 Si2 2.3896(18) . ?
Si2 Si4 2.4380(18) . ?
Si4 C34 1.921(5) . ?
Si4 Si5 2.382(2) . ?
Si5 C64 1.930(5) . ?
Si5 C49 1.935(5) . ?
N1 C1 1.328(6) . ?
N1 C8 1.489(6) . ?
N2 C1 1.335(6) . ?
N2 C12 1.495(6) . ?
C1 C2 1.492(7) . ?
C2 C7 1.379(8) . ?
C2 C3 1.397(7) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.526(7) . ?
C8 C10 1.526(6) . ?
C8 C9 1.527(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.517(7) . ?
C12 C13 1.524(8) . ?
C12 C14 1.529(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.441(7) . ?
C16 C17 1.496(8) . ?
C16 H16 1.0000 . ?
C17 C18 1.555(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.405(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.512(7) . ?
C20 H20 1.0000 . ?
C21 C22 1.543(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C28 1.399(7) . ?
C24 C25 1.413(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.413(8) . ?
C25 H25 1.0000 . ?
C26 C27 1.403(8) . ?
C26 H26 1.0000 . ?
C27 C28 1.412(7) . ?
C27 H27 1.0000 . ?
C28 H28 1.0000 . ?
C29 C30 1.390(8) . ?
C29 C33 1.411(8) . ?
C29 H29 1.0000 . ?
C30 C31 1.412(8) . ?
C30 H30 1.0000 . ?
C31 C32 1.394(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.397(8) . ?
C32 H32 1.0000 . ?
C33 H33 1.0000 . ?
C34 C39 1.404(7) . ?
C34 C35 1.415(7) . ?
C35 C36 1.388(7) . ?
C35 C43 1.517(7) . ?
C36 C37 1.389(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(8) . ?
C37 C46 1.525(8) . ?
C38 C39 1.402(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.533(7) . ?
C40 C42 1.515(8) . ?
C40 C41 1.525(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.516(7) . ?
C43 C44 1.526(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.503(8) . ?
C46 C48 1.536(8) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.420(6) . ?
C49 C54 1.425(6) . ?
C50 C51 1.395(7) . ?
C50 C58 1.525(6) . ?
C51 C52 1.380(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(7) . ?
C52 C61A 1.523(8) . ?
C52 C61B 1.528(18) . ?
C53 C54 1.387(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.530(6) . ?
C55 C56 1.529(7) . ?
C55 C57 1.541(7) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.531(7) . ?
C58 C59 1.534(7) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C64 C69 1.416(7) . ?
C64 C65 1.430(6) . ?
C65 C66 1.387(6) . ?
C65 C73 1.523(7) . ?
C66 C67 1.384(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(7) . ?
C67 C76 1.527(7) . ?
C68 C69 1.392(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.527(7) . ?
C70 C72 1.525(7) . ?
C70 C71 1.530(6) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.527(6) . ?
C73 C75 1.527(7) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.509(8) . ?
C76 C78 1.525(9) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C61A C62A 1.473(9) . ?
C61A C63A 1.493(11) . ?
C61A H61A 1.0000 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C61B C63B 1.484(17) . ?
C61B C62B 1.486(17) . ?
C61B H61B 1.0000 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?

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 Ir1 C23 38.90(19) . . ?
C16 Ir1 C20 95.47(19) . . ?
C23 Ir1 C20 80.5(2) . . ?
C16 Ir1 C19 79.01(19) . . ?
C23 Ir1 C19 88.0(2) . . ?
C20 Ir1 C19 36.74(19) . . ?
C16 Ir1 Si6 103.05(15) . . ?
C23 Ir1 Si6 90.22(16) . . ?
C20 Ir1 Si6 137.28(15) . . ?
C19 Ir1 Si6 174.01(14) . . ?
C16 Ir1 Si3 168.69(14) . . ?
C23 Ir1 Si3 147.44(15) . . ?
C20 Ir1 Si3 95.30(14) . . ?
C19 Ir1 Si3 107.96(13) . . ?
Si6 Ir1 Si3 70.94(5) . . ?
C16 Ir1 Si2 114.67(14) . . ?
C23 Ir1 Si2 147.97(14) . . ?
C20 Ir1 Si2 127.69(14) . . ?
C19 Ir1 Si2 106.31(14) . . ?
Si6 Ir1 Si2 78.08(4) . . ?
Si3 Ir1 Si2 55.28(4) . . ?
Cl1 Hf1 C31 103.91(13) . . ?
Cl1 Hf1 C25 97.32(14) . . ?
C31 Hf1 C25 83.57(18) . . ?
Cl1 Hf1 C30 133.90(14) . . ?
C31 Hf1 C30 33.26(18) . . ?
C25 Hf1 C30 93.45(19) . . ?
Cl1 Hf1 C26 129.50(13) . . ?
C31 Hf1 C26 84.43(19) . . ?
C25 Hf1 C26 33.21(18) . . ?
C30 Hf1 C26 76.07(19) . . ?
Cl1 Hf1 C27 126.43(13) . . ?
C31 Hf1 C27 114.86(18) . . ?
C25 Hf1 C27 54.70(17) . . ?
C30 Hf1 C27 96.02(18) . . ?
C26 Hf1 C27 32.86(17) . . ?
Cl1 Hf1 C32 80.12(13) . . ?
C31 Hf1 C32 32.73(17) . . ?
C25 Hf1 C32 108.70(18) . . ?
C30 Hf1 C32 54.03(18) . . ?
C26 Hf1 C32 116.96(19) . . ?
C27 Hf1 C32 147.24(18) . . ?
Cl1 Hf1 C28 93.63(13) . . ?
C31 Hf1 C28 136.70(17) . . ?
C25 Hf1 C28 54.78(18) . . ?
C30 Hf1 C28 128.15(18) . . ?
C26 Hf1 C28 54.76(18) . . ?
C27 Hf1 C28 33.00(17) . . ?
C32 Hf1 C28 161.76(18) . . ?
Cl1 Hf1 C33 90.54(14) . . ?
C31 Hf1 C33 54.73(17) . . ?
C25 Hf1 C33 138.17(18) . . ?
C30 Hf1 C33 54.32(18) . . ?
C26 Hf1 C33 130.38(19) . . ?
C27 Hf1 C33 141.93(19) . . ?
C32 Hf1 C33 32.57(18) . . ?
C28 Hf1 C33 165.65(18) . . ?
Cl1 Hf1 C29 123.26(14) . . ?
C31 Hf1 C29 54.61(17) . . ?
C25 Hf1 C29 125.53(19) . . ?
C30 Hf1 C29 32.47(18) . . ?
C26 Hf1 C29 102.39(19) . . ?
C27 Hf1 C29 109.30(19) . . ?
C32 Hf1 C29 53.87(18) . . ?
C28 Hf1 C29 139.89(18) . . ?
C33 Hf1 C29 32.84(19) . . ?
Cl1 Hf1 C24 77.50(13) . . ?
C31 Hf1 C24 113.71(17) . . ?
C25 Hf1 C24 32.98(17) . . ?
C30 Hf1 C24 126.03(18) . . ?
C26 Hf1 C24 54.47(18) . . ?
C27 Hf1 C24 54.10(18) . . ?
C32 Hf1 C24 129.41(18) . . ?
C28 Hf1 C24 32.52(17) . . ?
C33 Hf1 C24 161.16(19) . . ?
C29 Hf1 C24 156.63(18) . . ?
Cl1 Hf1 Si2 100.83(4) . . ?
C31 Hf1 Si2 132.13(12) . . ?
C25 Hf1 Si2 132.75(13) . . ?
C30 Hf1 Si2 104.07(13) . . ?
C26 Hf1 Si2 109.69(13) . . ?
C27 Hf1 Si2 79.74(12) . . ?
C32 Hf1 Si2 117.19(13) . . ?
C28 Hf1 Si2 80.72(13) . . ?
C33 Hf1 Si2 85.01(13) . . ?
C29 Hf1 Si2 77.55(13) . . ?
C24 Hf1 Si2 111.29(13) . . ?
N1 Si6 N2 70.08(17) . . ?
N1 Si6 Ir1 125.10(14) . . ?
N2 Si6 Ir1 123.85(14) . . ?
N1 Si6 C1 34.94(16) . . ?
N2 Si6 C1 35.14(16) . . ?
Ir1 Si6 C1 133.35(13) . . ?
N1 Si6 Si1 114.56(13) . . ?
N2 Si6 Si1 122.46(14) . . ?
Ir1 Si6 Si1 100.50(6) . . ?
C1 Si6 Si1 125.93(14) . . ?
N1 Si6 Si3 171.64(13) . . ?
N2 Si6 Si3 117.40(13) . . ?
Ir1 Si6 Si3 55.00(4) . . ?
C1 Si6 Si3 152.43(13) . . ?
Si1 Si6 Si3 58.86(5) . . ?
Si6 Si1 Si2 86.95(7) . . ?
Si6 Si1 Si5 135.92(7) . . ?
Si2 Si1 Si5 105.27(7) . . ?
Si6 Si1 Si3 68.23(6) . . ?
Si2 Si1 Si3 59.18(5) . . ?
Si5 Si1 Si3 81.95(6) . . ?
Si4 Si3 Ir1 129.90(7) . . ?
Si4 Si3 Si2 62.29(5) . . ?
Ir1 Si3 Si2 70.95(5) . . ?
Si4 Si3 Si1 74.71(6) . . ?
Ir1 Si3 Si1 95.00(5) . . ?
Si2 Si3 Si1 57.16(5) . . ?
Si4 Si3 Si6 126.09(7) . . ?
Ir1 Si3 Si6 54.05(4) . . ?
Si2 Si3 Si6 77.76(5) . . ?
Si1 Si3 Si6 52.92(5) . . ?
Si1 Si2 Si3 63.66(6) . . ?
Si1 Si2 Si4 75.53(6) . . ?
Si3 Si2 Si4 57.52(5) . . ?
Si1 Si2 Hf1 134.51(6) . . ?
Si3 Si2 Hf1 160.88(7) . . ?
Si4 Si2 Hf1 126.04(6) . . ?
Si1 Si2 Ir1 88.76(5) . . ?
Si3 Si2 Ir1 53.77(4) . . ?
Si4 Si2 Ir1 109.13(5) . . ?
Hf1 Si2 Ir1 113.87(5) . . ?
C34 Si4 Si3 135.12(17) . . ?
C34 Si4 Si5 126.79(17) . . ?
Si3 Si4 Si5 84.84(6) . . ?
C34 Si4 Si2 127.32(16) . . ?
Si3 Si4 Si2 60.19(5) . . ?
Si5 Si4 Si2 101.07(6) . . ?
C64 Si5 C49 105.3(2) . . ?
C64 Si5 Si1 106.11(14) . . ?
C49 Si5 Si1 125.71(15) . . ?
C64 Si5 Si4 121.06(16) . . ?
C49 Si5 Si4 120.53(15) . . ?
Si1 Si5 Si4 76.47(6) . . ?
C1 N1 C8 130.1(4) . . ?
C1 N1 Si6 91.7(3) . . ?
C8 N1 Si6 134.9(3) . . ?
C1 N2 C12 128.7(4) . . ?
C1 N2 Si6 91.1(3) . . ?
C12 N2 Si6 137.6(3) . . ?
N1 C1 N2 107.0(4) . . ?
N1 C1 C2 124.5(4) . . ?
N2 C1 C2 128.5(4) . . ?
N1 C1 Si6 53.3(2) . . ?
N2 C1 Si6 53.7(2) . . ?
C2 C1 Si6 177.7(4) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 C1 120.7(4) . . ?
C3 C2 C1 118.6(5) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.6(5) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N1 C8 C11 108.8(4) . . ?
N1 C8 C10 113.0(4) . . ?
C11 C8 C10 111.1(4) . . ?
N1 C8 C9 105.4(4) . . ?
C11 C8 C9 109.7(4) . . ?
C10 C8 C9 108.7(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C15 106.6(4) . . ?
N2 C12 C13 111.4(4) . . ?
C15 C12 C13 108.6(5) . . ?
N2 C12 C14 109.2(4) . . ?
C15 C12 C14 109.7(5) . . ?
C13 C12 C14 111.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
C23 C16 C17 123.7(5) . . ?
C23 C16 Ir1 70.8(3) . . ?
C17 C16 Ir1 114.1(3) . . ?
C23 C16 H16 113.7 . . ?
C17 C16 H16 113.7 . . ?
Ir1 C16 H16 113.7 . . ?
C16 C17 C18 113.4(4) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 112.1(4) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 122.3(5) . . ?
C20 C19 Ir1 69.1(3) . . ?
C18 C19 Ir1 113.1(3) . . ?
C20 C19 H19 114.7 . . ?
C18 C19 H19 114.7 . . ?
Ir1 C19 H19 114.7 . . ?
C19 C20 C21 125.1(5) . . ?
C19 C20 Ir1 74.2(3) . . ?
C21 C20 Ir1 109.4(3) . . ?
C19 C20 H20 113.7 . . ?
C21 C20 H20 113.7 . . ?
Ir1 C20 H20 113.7 . . ?
C20 C21 C22 113.4(4) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 112.0(4) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C16 C23 C22 122.3(5) . . ?
C16 C23 Ir1 70.3(3) . . ?
C22 C23 Ir1 114.0(3) . . ?
C16 C23 H23 114.3 . . ?
C22 C23 H23 114.3 . . ?
Ir1 C23 H23 114.3 . . ?
C28 C24 C25 108.3(5) . . ?
C28 C24 Hf1 73.0(3) . . ?
C25 C24 Hf1 71.9(3) . . ?
C28 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Hf1 C24 H24 125.7 . . ?
C26 C25 C24 107.7(5) . . ?
C26 C25 Hf1 73.8(3) . . ?
C24 C25 Hf1 75.2(3) . . ?
C26 C25 H25 125.7 . . ?
C24 C25 H25 125.7 . . ?
Hf1 C25 H25 125.7 . . ?
C27 C26 C25 107.7(5) . . ?
C27 C26 Hf1 73.8(3) . . ?
C25 C26 Hf1 73.0(3) . . ?
C27 C26 H26 125.8 . . ?
C25 C26 H26 125.8 . . ?
Hf1 C26 H26 125.8 . . ?
C26 C27 C28 108.5(5) . . ?
C26 C27 Hf1 73.3(3) . . ?
C28 C27 Hf1 73.8(3) . . ?
C26 C27 H27 125.5 . . ?
C28 C27 H27 125.5 . . ?
Hf1 C27 H27 125.5 . . ?
C24 C28 C27 107.7(5) . . ?
C24 C28 Hf1 74.5(3) . . ?
C27 C28 Hf1 73.2(3) . . ?
C24 C28 H28 125.8 . . ?
C27 C28 H28 125.8 . . ?
Hf1 C28 H28 125.8 . . ?
C30 C29 C33 108.1(5) . . ?
C30 C29 Hf1 72.9(3) . . ?
C33 C29 Hf1 73.4(3) . . ?
C30 C29 H29 125.7 . . ?
C33 C29 H29 125.7 . . ?
Hf1 C29 H29 125.7 . . ?
C29 C30 C31 108.4(5) . . ?
C29 C30 Hf1 74.6(3) . . ?
C31 C30 Hf1 72.7(3) . . ?
C29 C30 H30 125.5 . . ?
C31 C30 H30 125.5 . . ?
Hf1 C30 H30 125.5 . . ?
C32 C31 C30 107.0(5) . . ?
C32 C31 Hf1 74.9(3) . . ?
C30 C31 Hf1 74.1(3) . . ?
C32 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
Hf1 C31 H31 126.0 . . ?
C31 C32 C33 109.3(5) . . ?
C31 C32 Hf1 72.4(3) . . ?
C33 C32 Hf1 73.9(3) . . ?
C31 C32 H32 125.2 . . ?
C33 C32 H32 125.2 . . ?
Hf1 C32 H32 125.2 . . ?
C32 C33 C29 107.1(5) . . ?
C32 C33 Hf1 73.5(3) . . ?
C29 C33 Hf1 73.8(3) . . ?
C32 C33 H33 126.0 . . ?
C29 C33 H33 126.0 . . ?
Hf1 C33 H33 126.0 . . ?
C39 C34 C35 118.7(4) . . ?
C39 C34 Si4 119.3(4) . . ?
C35 C34 Si4 121.8(4) . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 C43 117.4(5) . . ?
C34 C35 C43 123.0(4) . . ?
C35 C36 C37 122.3(5) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 117.7(5) . . ?
C38 C37 C46 123.9(5) . . ?
C36 C37 C46 118.4(5) . . ?
C37 C38 C39 121.9(5) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C34 119.6(5) . . ?
C38 C39 C40 117.3(4) . . ?
C34 C39 C40 123.0(4) . . ?
C42 C40 C41 109.3(4) . . ?
C42 C40 C39 114.0(4) . . ?
C41 C40 C39 110.2(5) . . ?
C42 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C39 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C35 114.3(4) . . ?
C45 C43 C44 110.1(5) . . ?
C35 C43 C44 110.9(4) . . ?
C45 C43 H43 107.1 . . ?
C35 C43 H43 107.1 . . ?
C44 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C37 114.2(5) . . ?
C47 C46 C48 110.5(5) . . ?
C37 C46 C48 110.1(5) . . ?
C47 C46 H46 107.2 . . ?
C37 C46 H46 107.2 . . ?
C48 C46 H46 107.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 116.6(4) . . ?
C50 C49 Si5 120.0(3) . . ?
C54 C49 Si5 123.3(3) . . ?
C51 C50 C49 120.6(4) . . ?
C51 C50 C58 116.4(4) . . ?
C49 C50 C58 123.0(4) . . ?
C52 C51 C50 122.6(5) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 116.8(5) . . ?
C51 C52 C61A 124.6(6) . . ?
C53 C52 C61A 118.6(6) . . ?
C51 C52 C61B 119.9(15) . . ?
C53 C52 C61B 122.8(15) . . ?
C54 C53 C52 123.2(5) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 C49 120.0(4) . . ?
C53 C54 C55 116.6(4) . . ?
C49 C54 C55 123.5(4) . . ?
C56 C55 C54 112.6(4) . . ?
C56 C55 C57 110.0(4) . . ?
C54 C55 C57 111.2(4) . . ?
C56 C55 H55 107.6 . . ?
C54 C55 H55 107.6 . . ?
C57 C55 H55 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 C60 112.7(4) . . ?
C50 C58 C59 111.1(4) . . ?
C60 C58 C59 109.9(4) . . ?
C50 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C59 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C69 C64 C65 116.8(4) . . ?
C69 C64 Si5 116.2(3) . . ?
C65 C64 Si5 127.0(4) . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 C73 116.1(4) . . ?
C64 C65 C73 123.6(4) . . ?
C67 C66 C65 122.6(5) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C68 C67 C66 117.5(4) . . ?
C68 C67 C76 121.4(5) . . ?
C66 C67 C76 121.1(5) . . ?
C67 C68 C69 122.4(5) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C64 120.5(4) . . ?
C68 C69 C70 116.5(5) . . ?
C64 C69 C70 123.0(4) . . ?
C72 C70 C69 112.6(4) . . ?
C72 C70 C71 112.1(4) . . ?
C69 C70 C71 111.0(4) . . ?
C72 C70 H70 106.9 . . ?
C69 C70 H70 106.9 . . ?
C71 C70 H70 106.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C73 C74 113.4(4) . . ?
C65 C73 C75 110.2(4) . . ?
C74 C73 C75 108.3(4) . . ?
C65 C73 H73 108.2 . . ?
C74 C73 H73 108.2 . . ?
C75 C73 H73 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C78 110.4(5) . . ?
C77 C76 C67 111.2(5) . . ?
C78 C76 C67 111.7(5) . . ?
C77 C76 H76 107.8 . . ?
C78 C76 H76 107.8 . . ?
C67 C76 H76 107.8 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62A C61A C63A 112.0(8) . . ?
C62A C61A C52 116.5(7) . . ?
C63A C61A C52 110.2(7) . . ?
C62A C61A H61A 105.8 . . ?
C63A C61A H61A 105.8 . . ?
C52 C61A H61A 105.8 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61A C63A H63A 109.5 . . ?
C61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C63B C61B C62B 112(2) . . ?
C63B C61B C52 107(2) . . ?
C62B C61B C52 110(2) . . ?
C63B C61B H61B 109.1 . . ?
C62B C61B H61B 109.1 . . ?
C52 C61B H61B 109.1 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61B C63B H63D 109.5 . . ?
C61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si6 N1 C1 0.7(3) . . . . ?
Ir1 Si6 N1 C1 -117.3(3) . . . . ?
Si1 Si6 N1 C1 118.2(3) . . . . ?
N2 Si6 N1 C8 -159.4(5) . . . . ?
Ir1 Si6 N1 C8 82.5(5) . . . . ?
C1 Si6 N1 C8 -160.1(6) . . . . ?
Si1 Si6 N1 C8 -41.9(5) . . . . ?
N1 Si6 N2 C1 -0.7(3) . . . . ?
Ir1 Si6 N2 C1 118.9(3) . . . . ?
Si1 Si6 N2 C1 -107.7(3) . . . . ?
Si3 Si6 N2 C1 -176.6(2) . . . . ?
N1 Si6 N2 C12 -162.5(5) . . . . ?
Ir1 Si6 N2 C12 -43.0(5) . . . . ?
C1 Si6 N2 C12 -161.9(6) . . . . ?
Si1 Si6 N2 C12 90.4(5) . . . . ?
Si3 Si6 N2 C12 21.6(5) . . . . ?
C8 N1 C1 N2 160.7(4) . . . . ?
Si6 N1 C1 N2 -0.9(4) . . . . ?
C8 N1 C1 C2 -19.1(8) . . . . ?
Si6 N1 C1 C2 179.3(4) . . . . ?
C8 N1 C1 Si6 161.6(5) . . . . ?
C12 N2 C1 N1 165.3(5) . . . . ?
Si6 N2 C1 N1 0.9(4) . . . . ?
C12 N2 C1 C2 -14.9(8) . . . . ?
Si6 N2 C1 C2 -179.3(5) . . . . ?
C12 N2 C1 Si6 164.4(6) . . . . ?
N1 C1 C2 C7 89.8(6) . . . . ?
N2 C1 C2 C7 -89.9(6) . . . . ?
N1 C1 C2 C3 -84.6(6) . . . . ?
N2 C1 C2 C3 95.6(6) . . . . ?
C7 C2 C3 C4 -0.7(8) . . . . ?
C1 C2 C3 C4 173.7(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
C3 C2 C7 C6 1.9(7) . . . . ?
C1 C2 C7 C6 -172.4(5) . . . . ?
C5 C6 C7 C2 -1.5(8) . . . . ?
C1 N1 C8 C11 -74.4(6) . . . . ?
Si6 N1 C8 C11 79.2(6) . . . . ?
C1 N1 C8 C10 49.5(7) . . . . ?
Si6 N1 C8 C10 -156.9(4) . . . . ?
C1 N1 C8 C9 168.1(5) . . . . ?
Si6 N1 C8 C9 -38.3(6) . . . . ?
C1 N2 C12 C15 172.2(5) . . . . ?
Si6 N2 C12 C15 -31.3(7) . . . . ?
C1 N2 C12 C13 53.9(7) . . . . ?
Si6 N2 C12 C13 -149.6(4) . . . . ?
C1 N2 C12 C14 -69.4(7) . . . . ?
Si6 N2 C12 C14 87.1(6) . . . . ?
C23 C16 C17 C18 50.1(7) . . . . ?
Ir1 C16 C17 C18 -32.2(6) . . . . ?
C16 C17 C18 C19 29.5(6) . . . . ?
C17 C18 C19 C20 -92.6(6) . . . . ?
C17 C18 C19 Ir1 -13.5(6) . . . . ?
C18 C19 C20 C21 1.9(8) . . . . ?
Ir1 C19 C20 C21 -102.8(5) . . . . ?
C18 C19 C20 Ir1 104.8(5) . . . . ?
C19 C20 C21 C22 47.7(8) . . . . ?
Ir1 C20 C21 C22 -36.3(6) . . . . ?
C20 C21 C22 C23 31.7(7) . . . . ?
C17 C16 C23 C22 -0.1(7) . . . . ?
Ir1 C16 C23 C22 106.6(5) . . . . ?
C17 C16 C23 Ir1 -106.7(5) . . . . ?
C21 C22 C23 C16 -92.3(6) . . . . ?
C21 C22 C23 Ir1 -11.3(6) . . . . ?
C28 C24 C25 C26 2.9(6) . . . . ?
Hf1 C24 C25 C26 67.2(4) . . . . ?
C28 C24 C25 Hf1 -64.3(4) . . . . ?
C24 C25 C26 C27 -2.0(6) . . . . ?
Hf1 C25 C26 C27 66.2(4) . . . . ?
C24 C25 C26 Hf1 -68.1(4) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
Hf1 C26 C27 C28 65.9(4) . . . . ?
C25 C26 C27 Hf1 -65.6(4) . . . . ?
C25 C24 C28 C27 -2.7(6) . . . . ?
Hf1 C24 C28 C27 -66.3(4) . . . . ?
C25 C24 C28 Hf1 63.6(4) . . . . ?
C26 C27 C28 C24 1.5(6) . . . . ?
Hf1 C27 C28 C24 67.1(4) . . . . ?
C26 C27 C28 Hf1 -65.7(4) . . . . ?
C33 C29 C30 C31 -0.1(6) . . . . ?
Hf1 C29 C30 C31 65.3(4) . . . . ?
C33 C29 C30 Hf1 -65.4(4) . . . . ?
C29 C30 C31 C32 1.6(6) . . . . ?
Hf1 C30 C31 C32 68.2(4) . . . . ?
C29 C30 C31 Hf1 -66.6(4) . . . . ?
C30 C31 C32 C33 -2.5(6) . . . . ?
Hf1 C31 C32 C33 65.2(4) . . . . ?
C30 C31 C32 Hf1 -67.7(4) . . . . ?
C31 C32 C33 C29 2.4(6) . . . . ?
Hf1 C32 C33 C29 66.7(4) . . . . ?
C31 C32 C33 Hf1 -64.3(4) . . . . ?
C30 C29 C33 C32 -1.4(6) . . . . ?
Hf1 C29 C33 C32 -66.5(4) . . . . ?
C30 C29 C33 Hf1 65.1(4) . . . . ?
C39 C34 C35 C36 2.0(8) . . . . ?
Si4 C34 C35 C36 -172.7(4) . . . . ?
C39 C34 C35 C43 179.2(5) . . . . ?
Si4 C34 C35 C43 4.5(7) . . . . ?
C34 C35 C36 C37 -1.9(8) . . . . ?
C43 C35 C36 C37 -179.3(5) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C35 C36 C37 C46 178.9(5) . . . . ?
C36 C37 C38 C39 2.6(9) . . . . ?
C46 C37 C38 C39 -176.6(5) . . . . ?
C37 C38 C39 C34 -2.5(8) . . . . ?
C37 C38 C39 C40 175.4(5) . . . . ?
C35 C34 C39 C38 0.1(8) . . . . ?
Si4 C34 C39 C38 175.0(4) . . . . ?
C35 C34 C39 C40 -177.6(5) . . . . ?
Si4 C34 C39 C40 -2.7(7) . . . . ?
C38 C39 C40 C42 62.1(7) . . . . ?
C34 C39 C40 C42 -120.1(6) . . . . ?
C38 C39 C40 C41 -61.2(6) . . . . ?
C34 C39 C40 C41 116.6(5) . . . . ?
C36 C35 C43 C45 -40.9(7) . . . . ?
C34 C35 C43 C45 141.8(5) . . . . ?
C36 C35 C43 C44 84.3(6) . . . . ?
C34 C35 C43 C44 -93.0(6) . . . . ?
C38 C37 C46 C47 11.9(9) . . . . ?
C36 C37 C46 C47 -167.3(6) . . . . ?
C38 C37 C46 C48 -113.1(7) . . . . ?
C36 C37 C46 C48 67.7(7) . . . . ?
C54 C49 C50 C51 -4.1(7) . . . . ?
Si5 C49 C50 C51 171.0(4) . . . . ?
C54 C49 C50 C58 176.3(4) . . . . ?
Si5 C49 C50 C58 -8.5(6) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
C58 C50 C51 C52 179.1(5) . . . . ?
C50 C51 C52 C53 3.2(8) . . . . ?
C50 C51 C52 C61A -178.3(6) . . . . ?
C50 C51 C52 C61B 175.0(14) . . . . ?
C51 C52 C53 C54 -1.1(8) . . . . ?
C61A C52 C53 C54 -179.7(6) . . . . ?
C61B C52 C53 C54 -172.7(15) . . . . ?
C52 C53 C54 C49 -3.6(8) . . . . ?
C52 C53 C54 C55 175.9(5) . . . . ?
C50 C49 C54 C53 6.0(7) . . . . ?
Si5 C49 C54 C53 -169.0(4) . . . . ?
C50 C49 C54 C55 -173.4(5) . . . . ?
Si5 C49 C54 C55 11.6(7) . . . . ?
C53 C54 C55 C56 77.0(6) . . . . ?
C49 C54 C55 C56 -103.5(6) . . . . ?
C53 C54 C55 C57 -46.9(6) . . . . ?
C49 C54 C55 C57 132.5(5) . . . . ?
C51 C50 C58 C60 60.2(6) . . . . ?
C49 C50 C58 C60 -120.2(5) . . . . ?
C51 C50 C58 C59 -63.6(6) . . . . ?
C49 C50 C58 C59 115.9(5) . . . . ?
C69 C64 C65 C66 0.7(7) . . . . ?
Si5 C64 C65 C66 -178.3(4) . . . . ?
C69 C64 C65 C73 -178.1(4) . . . . ?
Si5 C64 C65 C73 2.9(7) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C73 C65 C66 C67 178.8(5) . . . . ?
C65 C66 C67 C68 -1.0(8) . . . . ?
C65 C66 C67 C76 -179.5(5) . . . . ?
C66 C67 C68 C69 1.2(8) . . . . ?
C76 C67 C68 C69 179.7(5) . . . . ?
C67 C68 C69 C64 -0.5(8) . . . . ?
C67 C68 C69 C70 179.4(5) . . . . ?
C65 C64 C69 C68 -0.4(7) . . . . ?
Si5 C64 C69 C68 178.7(4) . . . . ?
C65 C64 C69 C70 179.7(4) . . . . ?
Si5 C64 C69 C70 -1.2(6) . . . . ?
C68 C69 C70 C72 -62.7(6) . . . . ?
C64 C69 C70 C72 117.2(5) . . . . ?
C68 C69 C70 C71 63.9(6) . . . . ?
C64 C69 C70 C71 -116.2(5) . . . . ?
C66 C65 C73 C74 59.9(6) . . . . ?
C64 C65 C73 C74 -121.3(5) . . . . ?
C66 C65 C73 C75 -61.7(5) . . . . ?
C64 C65 C73 C75 117.0(5) . . . . ?
C68 C67 C76 C77 116.8(6) . . . . ?
C66 C67 C76 C77 -64.8(7) . . . . ?
C68 C67 C76 C78 -119.4(6) . . . . ?
C66 C67 C76 C78 59.0(7) . . . . ?
C51 C52 C61A C62A 12.5(13) . . . . ?
C53 C52 C61A C62A -169.0(8) . . . . ?
C51 C52 C61A C63A -116.5(9) . . . . ?
C53 C52 C61A C63A 62.0(10) . . . . ?
C51 C52 C61B C63B 59(3) . . . . ?
C53 C52 C61B C63B -130(2) . . . . ?
C51 C52 C61B C62B -63(3) . . . . ?
C53 C52 C61B C62B 108(2) . . . . ?

_refine_diff_density_max         2.548
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.113



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

data_sh4613_a
_database_code_depnum_ccdc_archive 'CCDC 2447286'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Universitaet des Saarlandes
Germany
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_sh4613_a            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.54 Report
RESPONSE: There is no evidence of missed solvent atoms.
;
_vrf_PLAT232_sh4613_a            
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ir1      --Si2      .       12.8 s.u.  
RESPONSE: According to other characterizations there is no doubt about the atom
 assignments.
;
_vrf_PLAT971_sh4613_a            
;
PROBLEM: Check Calcd Resid. Dens.  2.28Ang From C23             3.11 eA-3  
RESPONSE: There is no evidence of missed solvent atoms.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H114 Cl Ir N2 Si6 Zr'
_chemical_formula_sum            'C78 H114 Cl Ir N2 Si6 Zr'
_chemical_formula_weight         1567.12

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0066(6)
_cell_length_b                   16.0638(8)
_cell_length_c                   20.4956(10)
_cell_angle_alpha                85.640(2)
_cell_angle_beta                 73.327(2)
_cell_angle_gamma                70.671(2)
_cell_volume                     3870.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.021
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  0.7455
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I?S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137646
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14647
_reflns_number_gt                13055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/3 (Sheldrick, 2019),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, G. M.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+7.6541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14647
_refine_ls_number_parameters     856
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.60524(2) 0.48615(2) 0.29633(2) 0.01809(4) Uani 1 1 d . . . . .
Zr1 Zr 0.88881(3) 0.39048(2) 0.10123(2) 0.01931(7) Uani 1 1 d . . . . .
Cl1 Cl 0.80814(8) 0.55060(6) 0.09161(4) 0.02798(19) Uani 1 1 d . . . . .
Si5 Si 0.58154(8) 0.18003(5) 0.24647(4) 0.01531(18) Uani 1 1 d . . . . .
Si1 Si 0.55569(8) 0.32547(6) 0.20974(4) 0.01657(18) Uani 1 1 d . . . . .
Si6 Si 0.46305(8) 0.46575(6) 0.25878(4) 0.01701(18) Uani 1 1 d . . . . .
Si3 Si 0.60696(8) 0.33999(6) 0.31570(4) 0.01780(18) Uani 1 1 d . . . . .
Si2 Si 0.72499(8) 0.35044(6) 0.20423(4) 0.01927(19) Uani 1 1 d . . . . .
Si4 Si 0.74019(8) 0.21054(6) 0.26206(4) 0.01681(18) Uani 1 1 d . . . . .
N2 N 0.3787(2) 0.54617(17) 0.20820(13) 0.0183(6) Uani 1 1 d . . . . .
N1 N 0.3097(2) 0.50275(17) 0.30773(13) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.4516(3) 0.1846(2) 0.32242(15) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.3467(3) 0.2018(2) 0.30642(17) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.2485(3) 0.2047(2) 0.35764(18) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.179757 0.216291 0.345682 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2471(3) 0.1912(2) 0.42532(18) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.3485(3) 0.1751(2) 0.44139(17) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.349105 0.165866 0.487634 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4494(3) 0.1718(2) 0.39246(16) 0.0196(7) Uani 1 1 d . . . . .
C7 C 0.5526(3) 0.1560(2) 0.41853(16) 0.0194(7) Uani 1 1 d . . . . .
H7 H 0.618710 0.155477 0.378699 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5325(3) 0.2303(2) 0.46747(17) 0.0250(8) Uani 1 1 d . . . . .
H8A H 0.599580 0.219351 0.483727 0.038 Uiso 1 1 calc R U . . .
H8B H 0.466578 0.232872 0.506327 0.038 Uiso 1 1 calc R U . . .
H8C H 0.518276 0.286598 0.443794 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5836(3) 0.0685(2) 0.45530(17) 0.0256(8) Uani 1 1 d . . . . .
H9A H 0.599139 0.019567 0.424241 0.038 Uiso 1 1 calc R U . . .
H9B H 0.520288 0.068233 0.495135 0.038 Uiso 1 1 calc R U . . .
H9C H 0.651198 0.061625 0.470062 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3357(3) 0.2178(2) 0.23430(17) 0.0222(7) Uani 1 1 d . . . . .
H10 H 0.412914 0.212901 0.203776 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2982(3) 0.1479(2) 0.20996(19) 0.0307(8) Uani 1 1 d . . . . .
H11A H 0.296510 0.158641 0.162502 0.046 Uiso 1 1 calc R U . . .
H11B H 0.222241 0.151119 0.238536 0.046 Uiso 1 1 calc R U . . .
H11C H 0.351700 0.089272 0.213240 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2579(3) 0.3111(2) 0.22719(19) 0.0285(8) Uani 1 1 d . . . . .
H12A H 0.258073 0.321094 0.179403 0.043 Uiso 1 1 calc R U . . .
H12B H 0.285303 0.354191 0.242306 0.043 Uiso 1 1 calc R U . . .
H12C H 0.180618 0.317820 0.255305 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1382(3) 0.1955(3) 0.48051(19) 0.0357(9) Uani 1 1 d . . . . .
H13 H 0.075298 0.210495 0.458307 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1079(4) 0.2667(4) 0.5339(3) 0.0668(16) Uani 1 1 d . . . . .
H14A H 0.102195 0.323662 0.511710 0.100 Uiso 1 1 calc R U . . .
H14B H 0.166948 0.252322 0.557646 0.100 Uiso 1 1 calc R U . . .
H14C H 0.035007 0.270111 0.566761 0.100 Uiso 1 1 calc R U . . .
C15 C 0.1462(4) 0.1071(3) 0.5143(2) 0.0517(12) Uani 1 1 d . . . . .
H15A H 0.169504 0.061038 0.479319 0.077 Uiso 1 1 calc R U . . .
H15B H 0.072007 0.109651 0.545147 0.077 Uiso 1 1 calc R U . . .
H15C H 0.202227 0.093530 0.540195 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6036(3) 0.0802(2) 0.19055(16) 0.0183(7) Uani 1 1 d . . . . .
C17 C 0.6150(3) 0.0859(2) 0.11949(16) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.6109(3) 0.0164(2) 0.08479(18) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.614956 0.022718 0.037738 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6013(3) -0.0615(2) 0.11559(18) 0.0298(8) Uani 1 1 d D . . . .
C20 C 0.5979(3) -0.0689(2) 0.18359(18) 0.0282(8) Uani 1 1 d . . . . .
H20 H 0.595367 -0.122806 0.205402 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5980(3) -0.0007(2) 0.22171(16) 0.0206(7) Uani 1 1 d . . . . .
C22 C 0.5918(3) -0.0187(2) 0.29658(17) 0.0219(7) Uani 1 1 d . . . . .
H22 H 0.594282 0.034965 0.316959 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6913(3) -0.0965(2) 0.3069(2) 0.0335(9) Uani 1 1 d . . . . .
H23A H 0.696560 -0.148784 0.282727 0.050 Uiso 1 1 calc R U . . .
H23B H 0.679484 -0.108572 0.355638 0.050 Uiso 1 1 calc R U . . .
H23C H 0.761744 -0.082256 0.289021 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4801(3) -0.0334(2) 0.33518(18) 0.0300(8) Uani 1 1 d . . . . .
H24A H 0.416553 0.017083 0.328759 0.045 Uiso 1 1 calc R U . . .
H24B H 0.475398 -0.039351 0.383803 0.045 Uiso 1 1 calc R U . . .
H24C H 0.476718 -0.087271 0.317766 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6351(3) 0.1640(2) 0.07678(16) 0.0236(7) Uani 1 1 d . . . . .
H25 H 0.657520 0.200098 0.104463 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5276(3) 0.2237(2) 0.05891(19) 0.0329(9) Uani 1 1 d . . . . .
H26A H 0.545297 0.271086 0.029557 0.049 Uiso 1 1 calc R U . . .
H26B H 0.468928 0.249414 0.100837 0.049 Uiso 1 1 calc R U . . .
H26C H 0.500104 0.188774 0.034953 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7321(3) 0.1340(2) 0.01122(17) 0.0311(9) Uani 1 1 d . . . . .
H27A H 0.709413 0.103204 -0.018931 0.047 Uiso 1 1 calc R U . . .
H27B H 0.799705 0.093997 0.022516 0.047 Uiso 1 1 calc R U . . .
H27C H 0.749032 0.185573 -0.011835 0.047 Uiso 1 1 calc R U . . .
C28A C 0.5986(6) -0.1337(4) 0.0726(4) 0.0384(14) Uani 0.811(10) 1 d D U P A 1
H28A H 0.537521 -0.104144 0.049974 0.046 Uiso 0.811(10) 1 calc R U P A 1
C29A C 0.7048(6) -0.1647(5) 0.0160(4) 0.078(3) Uani 0.811(10) 1 d D U P A 1
H29A H 0.698317 -0.207672 -0.012741 0.118 Uiso 0.811(10) 1 calc R U P A 1
H29B H 0.769099 -0.192544 0.034919 0.118 Uiso 0.811(10) 1 calc R U P A 1
H29C H 0.717071 -0.114329 -0.011373 0.118 Uiso 0.811(10) 1 calc R U P A 1
C30A C 0.5661(7) -0.2078(4) 0.1102(3) 0.0480(17) Uani 0.811(10) 1 d D U P A 1
H30A H 0.489991 -0.184977 0.141716 0.072 Uiso 0.811(10) 1 calc R U P A 1
H30B H 0.620512 -0.237798 0.135838 0.072 Uiso 0.811(10) 1 calc R U P A 1
H30C H 0.566166 -0.249650 0.077727 0.072 Uiso 0.811(10) 1 calc R U P A 1
C28B C 0.612(2) -0.1403(16) 0.0747(18) 0.053(5) Uani 0.189(10) 1 d D U P A 2
H28B H 0.605023 -0.120698 0.028112 0.064 Uiso 0.189(10) 1 calc R U P A 2
C29B C 0.723(2) -0.2080(19) 0.0685(17) 0.070(5) Uani 0.189(10) 1 d D U P A 2
H29D H 0.776234 -0.180336 0.075078 0.104 Uiso 0.189(10) 1 calc R U P A 2
H29E H 0.751957 -0.236122 0.023142 0.104 Uiso 0.189(10) 1 calc R U P A 2
H29F H 0.715167 -0.252695 0.103225 0.104 Uiso 0.189(10) 1 calc R U P A 2
C30B C 0.515(2) -0.171(2) 0.1104(16) 0.056(5) Uani 0.189(10) 1 d D U P A 2
H30D H 0.516295 -0.221066 0.084658 0.084 Uiso 0.189(10) 1 calc R U P A 2
H30E H 0.443226 -0.123161 0.113799 0.084 Uiso 0.189(10) 1 calc R U P A 2
H30F H 0.520157 -0.190373 0.156149 0.084 Uiso 0.189(10) 1 calc R U P A 2
C31 C 0.8743(3) 0.1269(2) 0.27792(17) 0.0207(7) Uani 1 1 d . . . . .
C32 C 0.9463(3) 0.0625(2) 0.22721(18) 0.0258(8) Uani 1 1 d . . . . .
C33 C 1.0491(3) 0.0060(2) 0.23620(19) 0.0312(8) Uani 1 1 d . . . . .
H33 H 1.096023 -0.038456 0.202549 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0850(3) 0.0127(3) 0.2926(2) 0.0327(9) Uani 1 1 d . . . . .
C35 C 1.0131(3) 0.0756(2) 0.34206(19) 0.0313(8) Uani 1 1 d . . . . .
H35 H 1.036071 0.080747 0.381157 0.038 Uiso 1 1 calc R U . . .
C36 C 0.9090(3) 0.1315(2) 0.33695(18) 0.0244(7) Uani 1 1 d . . . . .
C37 C 0.8383(3) 0.1992(2) 0.39392(17) 0.0271(8) Uani 1 1 d . . . . .
H37 H 0.757952 0.217603 0.391864 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8398(3) 0.1638(3) 0.46445(18) 0.0357(9) Uani 1 1 d . . . . .
H38A H 0.819125 0.109746 0.470271 0.054 Uiso 1 1 calc R U . . .
H38B H 0.785218 0.208036 0.498813 0.054 Uiso 1 1 calc R U . . .
H38C H 0.915998 0.150668 0.469857 0.054 Uiso 1 1 calc R U . . .
C39 C 0.8750(4) 0.2817(3) 0.3824(2) 0.0372(9) Uani 1 1 d . . . . .
H39A H 0.866210 0.307136 0.338584 0.056 Uiso 1 1 calc R U . . .
H39B H 0.954638 0.265572 0.382250 0.056 Uiso 1 1 calc R U . . .
H39C H 0.827650 0.325055 0.419127 0.056 Uiso 1 1 calc R U . . .
C40 C 0.9202(3) 0.0535(2) 0.16064(17) 0.0252(8) Uani 1 1 d . . . . .
H40 H 0.845353 0.098918 0.161690 0.030 Uiso 1 1 calc R U . . .
C41 C 0.9113(4) -0.0362(3) 0.1503(2) 0.0405(10) Uani 1 1 d . . . . .
H41A H 0.890622 -0.036706 0.107982 0.061 Uiso 1 1 calc R U . . .
H41B H 0.853073 -0.047895 0.188766 0.061 Uiso 1 1 calc R U . . .
H41C H 0.984531 -0.081862 0.147393 0.061 Uiso 1 1 calc R U . . .
C42 C 1.0091(4) 0.0727(3) 0.10022(19) 0.0376(9) Uani 1 1 d . . . . .
H42A H 1.083497 0.028918 0.097856 0.056 Uiso 1 1 calc R U . . .
H42B H 1.011936 0.131827 0.105842 0.056 Uiso 1 1 calc R U . . .
H42C H 0.989093 0.069520 0.058080 0.056 Uiso 1 1 calc R U . . .
C43 C 1.2002(4) -0.0452(3) 0.3022(2) 0.0408(10) Uani 1 1 d . . . . .
H43 H 1.236828 -0.004779 0.313899 0.049 Uiso 1 1 calc R U . . .
C44 C 1.2810(4) -0.0980(3) 0.2403(2) 0.0474(11) Uani 1 1 d . . . . .
H44A H 1.292927 -0.058373 0.202160 0.071 Uiso 1 1 calc R U . . .
H44B H 1.249341 -0.140425 0.228506 0.071 Uiso 1 1 calc R U . . .
H44C H 1.353608 -0.129771 0.249726 0.071 Uiso 1 1 calc R U . . .
C45 C 1.1814(4) -0.1057(3) 0.3631(2) 0.0486(12) Uani 1 1 d . . . . .
H45A H 1.141275 -0.143869 0.354576 0.073 Uiso 1 1 calc R U . . .
H45B H 1.135946 -0.069558 0.404368 0.073 Uiso 1 1 calc R U . . .
H45C H 1.254843 -0.142076 0.369368 0.073 Uiso 1 1 calc R U . . .
C46 C 0.2821(3) 0.5555(2) 0.25738(16) 0.0190(7) Uani 1 1 d . . . . .
C47 C 0.1695(3) 0.6152(2) 0.25411(17) 0.0217(7) Uani 1 1 d . . . . .
C48 C 0.1364(3) 0.7037(2) 0.27281(19) 0.0295(8) Uani 1 1 d . . . . .
H48 H 0.182456 0.724247 0.291734 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0355(4) 0.7619(3) 0.2637(2) 0.0395(10) Uani 1 1 d . . . . .
H49 H 0.011845 0.822150 0.277063 0.047 Uiso 1 1 calc R U . . .
C50 C -0.0302(3) 0.7321(3) 0.2351(2) 0.0401(10) Uani 1 1 d . . . . .
H50 H -0.097599 0.772320 0.227317 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0017(3) 0.6442(3) 0.2179(2) 0.0354(9) Uani 1 1 d . . . . .
H51 H -0.045002 0.623927 0.199328 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1009(3) 0.5853(2) 0.22741(18) 0.0275(8) Uani 1 1 d . . . . .
H52 H 0.122164 0.524601 0.215748 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2401(3) 0.5019(2) 0.37948(17) 0.0251(8) Uani 1 1 d . . . . .
C54 C 0.3047(4) 0.4206(3) 0.41185(19) 0.0372(10) Uani 1 1 d . . . . .
H54A H 0.317417 0.367814 0.385649 0.056 Uiso 1 1 calc R U . . .
H54B H 0.260289 0.416346 0.458770 0.056 Uiso 1 1 calc R U . . .
H54C H 0.377825 0.425313 0.411976 0.056 Uiso 1 1 calc R U . . .
C55 C 0.1237(3) 0.4966(3) 0.3829(2) 0.0372(9) Uani 1 1 d . . . . .
H55A H 0.079295 0.551271 0.365830 0.056 Uiso 1 1 calc R U . . .
H55B H 0.084119 0.488636 0.430207 0.056 Uiso 1 1 calc R U . . .
H55C H 0.132963 0.446487 0.354809 0.056 Uiso 1 1 calc R U . . .
C56 C 0.2280(4) 0.5847(3) 0.41727(19) 0.0371(9) Uani 1 1 d . . . . .
H56A H 0.303464 0.587379 0.414165 0.056 Uiso 1 1 calc R U . . .
H56B H 0.186707 0.582579 0.465243 0.056 Uiso 1 1 calc R U . . .
H56C H 0.186128 0.637171 0.396627 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3969(3) 0.5674(2) 0.13492(16) 0.0208(7) Uani 1 1 d . . . . .
C58 C 0.3744(3) 0.4987(2) 0.09859(18) 0.0311(8) Uani 1 1 d . . . . .
H58A H 0.387826 0.511496 0.049921 0.047 Uiso 1 1 calc R U . . .
H58B H 0.295438 0.500427 0.117929 0.047 Uiso 1 1 calc R U . . .
H58C H 0.425290 0.439881 0.104559 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5214(3) 0.5611(2) 0.10833(17) 0.0267(8) Uani 1 1 d . . . . .
H59A H 0.540388 0.570078 0.059041 0.040 Uiso 1 1 calc R U . . .
H59B H 0.569006 0.502652 0.117940 0.040 Uiso 1 1 calc R U . . .
H59C H 0.534988 0.606511 0.130900 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3243(3) 0.6604(2) 0.12254(19) 0.0311(8) Uani 1 1 d . . . . .
H60A H 0.349323 0.674502 0.074434 0.047 Uiso 1 1 calc R U . . .
H60B H 0.332365 0.702896 0.150971 0.047 Uiso 1 1 calc R U . . .
H60C H 0.244604 0.663344 0.134273 0.047 Uiso 1 1 calc R U . . .
C61 C 0.6329(3) 0.5040(2) 0.39434(17) 0.0255(8) Uani 1 1 d . . . . .
H61 H 0.645349 0.449302 0.421919 0.031 Uiso 1 1 calc R U . . .
C62 C 0.7307(3) 0.5079(2) 0.34464(17) 0.0232(7) Uani 1 1 d . . . . .
H62 H 0.799981 0.455715 0.342425 0.028 Uiso 1 1 calc R U . . .
C63 C 0.7532(3) 0.5946(2) 0.32468(19) 0.0317(9) Uani 1 1 d . . . . .
H63A H 0.835878 0.584095 0.313003 0.038 Uiso 1 1 calc R U . . .
H63B H 0.716104 0.636251 0.364158 0.038 Uiso 1 1 calc R U . . .
C64 C 0.7092(3) 0.6369(2) 0.26351(19) 0.0306(8) Uani 1 1 d . . . . .
H64A H 0.689484 0.701720 0.266934 0.037 Uiso 1 1 calc R U . . .
H64B H 0.770701 0.616200 0.220901 0.037 Uiso 1 1 calc R U . . .
C65 C 0.6070(3) 0.6153(2) 0.25951(18) 0.0257(8) Uani 1 1 d . . . . .
H65 H 0.590212 0.628494 0.214457 0.031 Uiso 1 1 calc R U . . .
C66 C 0.5087(3) 0.6247(2) 0.31529(18) 0.0253(8) Uani 1 1 d . . . . .
H66 H 0.435999 0.643587 0.302268 0.030 Uiso 1 1 calc R U . . .
C67 C 0.4977(4) 0.6579(2) 0.38568(19) 0.0337(9) Uani 1 1 d . . . . .
H67A H 0.417254 0.691554 0.407409 0.040 Uiso 1 1 calc R U . . .
H67B H 0.542373 0.698542 0.380522 0.040 Uiso 1 1 calc R U . . .
C68 C 0.5391(4) 0.5824(2) 0.43202(18) 0.0339(9) Uani 1 1 d . . . . .
H68A H 0.566025 0.604875 0.465403 0.041 Uiso 1 1 calc R U . . .
H68B H 0.474213 0.563062 0.457791 0.041 Uiso 1 1 calc R U . . .
C69 C 0.9938(3) 0.3199(3) 0.18794(19) 0.0333(9) Uani 1 1 d . . . . .
H69 H 0.969780 0.280647 0.225228 0.040 Uiso 1 1 calc R U . . .
C70 C 0.9694(3) 0.4119(3) 0.19431(19) 0.0328(9) Uani 1 1 d . . . . .
H70 H 0.926363 0.448680 0.236797 0.039 Uiso 1 1 calc R U . . .
C71 C 1.0317(3) 0.4388(3) 0.13438(19) 0.0298(8) Uani 1 1 d . . . . .
H71 H 1.039998 0.498732 0.126767 0.036 Uiso 1 1 calc R U . . .
C72 C 1.0914(3) 0.3666(3) 0.08987(18) 0.0290(8) Uani 1 1 d . . . . .
H72 H 1.151212 0.365560 0.046226 0.035 Uiso 1 1 calc R U . . .
C73 C 1.0686(3) 0.2918(2) 0.1239(2) 0.0306(8) Uani 1 1 d . . . . .
H73 H 1.108616 0.229050 0.107842 0.037 Uiso 1 1 calc R U . . .
C74 C 0.9564(3) 0.3553(3) -0.02268(17) 0.0301(9) Uani 1 1 d . . . . .
H74 H 1.020473 0.370242 -0.056045 0.036 Uiso 1 1 calc R U . . .
C75 C 0.9636(3) 0.2740(3) 0.01021(18) 0.0290(8) Uani 1 1 d . . . . .
H75 H 1.034117 0.222024 0.004522 0.035 Uiso 1 1 calc R U . . .
C76 C 0.8535(3) 0.2743(2) 0.04458(18) 0.0286(8) Uani 1 1 d . . . . .
H76 H 0.832636 0.222643 0.067495 0.034 Uiso 1 1 calc R U . . .
C77 C 0.7769(3) 0.3551(3) 0.03208(18) 0.0294(8) Uani 1 1 d . . . . .
H77 H 0.692488 0.370585 0.044971 0.035 Uiso 1 1 calc R U . . .
C78 C 0.8403(3) 0.4041(3) -0.01062(18) 0.0298(8) Uani 1 1 d . . . . .
H78 H 0.808358 0.460673 -0.032767 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C65 2.158(3) . ?
Ir1 C66 2.165(3) . ?
Ir1 C61 2.195(3) . ?
Ir1 C62 2.264(3) . ?
Ir1 Si6 2.3187(9) . ?
Ir1 Si3 2.3451(9) . ?
Ir1 Si2 2.7262(10) . ?
Zr1 Cl1 2.4516(9) . ?
Zr1 C72 2.477(3) . ?
Zr1 C74 2.480(3) . ?
Zr1 C75 2.492(4) . ?
Zr1 C76 2.499(3) . ?
Zr1 C73 2.501(4) . ?
Zr1 C71 2.505(3) . ?
Zr1 C77 2.511(3) . ?
Zr1 C70 2.519(4) . ?
Zr1 C78 2.523(3) . ?
Zr1 C69 2.523(3) . ?
Zr1 Si2 2.7441(9) . ?
Si5 C1 1.926(3) . ?
Si5 C16 1.937(3) . ?
Si5 Si1 2.3443(12) . ?
Si5 Si4 2.3817(12) . ?
Si1 Si6 2.3220(12) . ?
Si1 Si2 2.3360(12) . ?
Si1 Si3 2.4951(12) . ?
Si6 N2 1.860(3) . ?
Si6 N1 1.870(3) . ?
Si6 C46 2.325(3) . ?
Si6 Si3 2.7086(12) . ?
Si3 Si4 2.3247(13) . ?
Si3 Si2 2.3883(12) . ?
Si2 Si4 2.4351(12) . ?
Si4 C31 1.914(3) . ?
N2 C46 1.337(4) . ?
N2 C57 1.483(4) . ?
N1 C46 1.338(4) . ?
N1 C53 1.491(4) . ?
C1 C6 1.428(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.391(5) . ?
C2 C10 1.520(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 C13 1.523(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.522(5) . ?
C7 C8 1.525(4) . ?
C7 C9 1.531(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(5) . ?
C10 C12 1.529(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.516(6) . ?
C13 C14 1.519(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.419(4) . ?
C16 C17 1.420(4) . ?
C17 C18 1.391(5) . ?
C17 C25 1.526(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 C28B 1.519(18) . ?
C19 C28A 1.524(6) . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.523(4) . ?
C22 C24 1.526(5) . ?
C22 C23 1.527(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.534(5) . ?
C25 C26 1.537(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A C30A 1.481(7) . ?
C28A C29A 1.489(8) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B C29B 1.475(17) . ?
C28B C30B 1.485(17) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32 1.411(5) . ?
C31 C36 1.422(5) . ?
C32 C33 1.399(5) . ?
C32 C40 1.525(5) . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 C43 1.539(5) . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.519(5) . ?
C37 C38 1.516(5) . ?
C37 C39 1.531(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.519(5) . ?
C40 C42 1.524(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.497(6) . ?
C43 C45 1.537(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.479(5) . ?
C47 C52 1.389(5) . ?
C47 C48 1.391(5) . ?
C48 C49 1.390(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.521(5) . ?
C53 C55 1.526(5) . ?
C53 C56 1.530(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.524(5) . ?
C57 C58 1.525(5) . ?
C57 C60 1.527(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.400(5) . ?
C61 C68 1.505(5) . ?
C61 H61 1.0000 . ?
C62 C63 1.518(5) . ?
C62 H62 1.0000 . ?
C63 C64 1.545(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.505(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.422(5) . ?
C65 H65 1.0000 . ?
C66 C67 1.528(5) . ?
C66 H66 1.0000 . ?
C67 C68 1.532(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C73 1.393(5) . ?
C69 C70 1.413(6) . ?
C69 H69 1.0000 . ?
C70 C71 1.389(5) . ?
C70 H70 1.0000 . ?
C71 C72 1.392(5) . ?
C71 H71 1.0000 . ?
C72 C73 1.417(5) . ?
C72 H72 1.0000 . ?
C73 H73 1.0000 . ?
C74 C78 1.410(5) . ?
C74 C75 1.411(5) . ?
C74 H74 1.0000 . ?
C75 C76 1.401(5) . ?
C75 H75 1.0000 . ?
C76 C77 1.408(5) . ?
C76 H76 1.0000 . ?
C77 C78 1.406(5) . ?
C77 H77 1.0000 . ?
C78 H78 1.0000 . ?

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
C65 Ir1 C66 38.42(13) . . ?
C65 Ir1 C61 95.19(13) . . ?
C66 Ir1 C61 80.58(13) . . ?
C65 Ir1 C62 79.05(13) . . ?
C66 Ir1 C62 87.95(13) . . ?
C61 Ir1 C62 36.55(13) . . ?
C65 Ir1 Si6 102.94(10) . . ?
C66 Ir1 Si6 90.02(10) . . ?
C61 Ir1 Si6 137.16(10) . . ?
C62 Ir1 Si6 173.69(9) . . ?
C65 Ir1 Si3 169.58(10) . . ?
C66 Ir1 Si3 146.88(10) . . ?
C61 Ir1 Si3 94.91(9) . . ?
C62 Ir1 Si3 107.91(9) . . ?
Si6 Ir1 Si3 71.01(3) . . ?
C65 Ir1 Si2 115.50(10) . . ?
C66 Ir1 Si2 148.27(9) . . ?
C61 Ir1 Si2 127.46(10) . . ?
C62 Ir1 Si2 106.42(9) . . ?
Si6 Ir1 Si2 78.28(3) . . ?
Si3 Ir1 Si2 55.58(3) . . ?
Cl1 Zr1 C72 103.78(9) . . ?
Cl1 Zr1 C74 96.64(9) . . ?
C72 Zr1 C74 84.16(12) . . ?
Cl1 Zr1 C75 128.65(9) . . ?
C72 Zr1 C75 84.70(12) . . ?
C74 Zr1 C75 32.97(12) . . ?
Cl1 Zr1 C76 126.64(9) . . ?
C72 Zr1 C76 114.56(13) . . ?
C74 Zr1 C76 54.55(11) . . ?
C75 Zr1 C76 32.60(12) . . ?
Cl1 Zr1 C73 133.74(9) . . ?
C72 Zr1 C73 33.07(12) . . ?
C74 Zr1 C73 93.95(13) . . ?
C75 Zr1 C73 76.53(13) . . ?
C76 Zr1 C73 95.72(12) . . ?
Cl1 Zr1 C71 80.29(9) . . ?
C72 Zr1 C71 32.43(12) . . ?
C74 Zr1 C71 108.91(12) . . ?
C75 Zr1 C71 116.90(13) . . ?
C76 Zr1 C71 146.64(13) . . ?
C73 Zr1 C71 53.74(12) . . ?
Cl1 Zr1 C77 94.26(9) . . ?
C72 Zr1 C77 136.62(12) . . ?
C74 Zr1 C77 54.43(12) . . ?
C75 Zr1 C77 54.01(13) . . ?
C76 Zr1 C77 32.64(12) . . ?
C73 Zr1 C77 127.59(13) . . ?
C71 Zr1 C77 162.07(12) . . ?
Cl1 Zr1 C70 90.77(10) . . ?
C72 Zr1 C70 54.03(12) . . ?
C74 Zr1 C70 138.04(12) . . ?
C75 Zr1 C70 130.44(13) . . ?
C76 Zr1 C70 141.72(13) . . ?
C73 Zr1 C70 53.92(13) . . ?
C71 Zr1 C70 32.10(12) . . ?
C77 Zr1 C70 165.82(12) . . ?
Cl1 Zr1 C78 77.51(9) . . ?
C72 Zr1 C78 114.29(12) . . ?
C74 Zr1 C78 32.72(12) . . ?
C75 Zr1 C78 53.85(13) . . ?
C76 Zr1 C78 53.86(12) . . ?
C73 Zr1 C78 126.18(13) . . ?
C71 Zr1 C78 129.94(12) . . ?
C77 Zr1 C78 32.43(11) . . ?
C70 Zr1 C78 161.31(12) . . ?
Cl1 Zr1 C69 123.22(10) . . ?
C72 Zr1 C69 53.97(12) . . ?
C74 Zr1 C69 125.83(13) . . ?
C75 Zr1 C69 102.92(13) . . ?
C76 Zr1 C69 109.33(13) . . ?
C73 Zr1 C69 32.20(13) . . ?
C71 Zr1 C69 53.29(12) . . ?
C77 Zr1 C69 139.59(12) . . ?
C70 Zr1 C69 32.55(13) . . ?
C78 Zr1 C69 156.56(14) . . ?
Cl1 Zr1 Si2 103.04(3) . . ?
C72 Zr1 Si2 131.02(9) . . ?
C74 Zr1 Si2 131.86(8) . . ?
C75 Zr1 Si2 108.54(9) . . ?
C76 Zr1 Si2 78.81(8) . . ?
C73 Zr1 Si2 102.69(9) . . ?
C71 Zr1 Si2 117.42(9) . . ?
C77 Zr1 Si2 80.40(9) . . ?
C70 Zr1 Si2 85.56(9) . . ?
C78 Zr1 Si2 111.07(9) . . ?
C69 Zr1 Si2 77.05(9) . . ?
C1 Si5 C16 105.48(13) . . ?
C1 Si5 Si1 106.19(10) . . ?
C16 Si5 Si1 125.58(10) . . ?
C1 Si5 Si4 120.82(10) . . ?
C16 Si5 Si4 120.52(11) . . ?
Si1 Si5 Si4 76.49(4) . . ?
Si6 Si1 Si2 86.78(4) . . ?
Si6 Si1 Si5 136.42(5) . . ?
Si2 Si1 Si5 105.16(5) . . ?
Si6 Si1 Si3 68.32(4) . . ?
Si2 Si1 Si3 59.15(4) . . ?
Si5 Si1 Si3 82.09(4) . . ?
N2 Si6 N1 70.21(12) . . ?
N2 Si6 Ir1 125.03(9) . . ?
N1 Si6 Ir1 123.98(9) . . ?
N2 Si6 Si1 114.94(9) . . ?
N1 Si6 Si1 122.33(9) . . ?
Ir1 Si6 Si1 100.23(4) . . ?
N2 Si6 C46 35.09(11) . . ?
N1 Si6 C46 35.12(11) . . ?
Ir1 Si6 C46 133.74(8) . . ?
Si1 Si6 C46 125.85(9) . . ?
N2 Si6 Si3 172.08(10) . . ?
N1 Si6 Si3 116.91(9) . . ?
Ir1 Si6 Si3 54.95(3) . . ?
Si1 Si6 Si3 58.87(3) . . ?
C46 Si6 Si3 151.90(9) . . ?
Si4 Si3 Ir1 129.21(4) . . ?
Si4 Si3 Si2 62.20(4) . . ?
Ir1 Si3 Si2 70.33(3) . . ?
Si4 Si3 Si1 74.65(4) . . ?
Ir1 Si3 Si1 94.68(4) . . ?
Si2 Si3 Si1 57.11(4) . . ?
Si4 Si3 Si6 125.86(4) . . ?
Ir1 Si3 Si6 54.04(3) . . ?
Si2 Si3 Si6 77.50(4) . . ?
Si1 Si3 Si6 52.81(3) . . ?
Si1 Si2 Si3 63.75(4) . . ?
Si1 Si2 Si4 75.61(4) . . ?
Si3 Si2 Si4 57.62(4) . . ?
Si1 Si2 Ir1 89.06(4) . . ?
Si3 Si2 Ir1 54.09(3) . . ?
Si4 Si2 Ir1 109.51(4) . . ?
Si1 Si2 Zr1 134.18(4) . . ?
Si3 Si2 Zr1 160.61(5) . . ?
Si4 Si2 Zr1 127.26(4) . . ?
Ir1 Si2 Zr1 112.44(3) . . ?
C31 Si4 Si3 135.28(11) . . ?
C31 Si4 Si5 127.00(11) . . ?
Si3 Si4 Si5 85.00(4) . . ?
C31 Si4 Si2 126.91(11) . . ?
Si3 Si4 Si2 60.18(4) . . ?
Si5 Si4 Si2 101.01(4) . . ?
C46 N2 C57 129.9(3) . . ?
C46 N2 Si6 91.8(2) . . ?
C57 N2 Si6 134.8(2) . . ?
C46 N1 C53 128.6(3) . . ?
C46 N1 Si6 91.4(2) . . ?
C53 N1 Si6 137.8(2) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 Si5 127.1(2) . . ?
C2 C1 Si5 116.1(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C10 116.8(3) . . ?
C1 C2 C10 122.8(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C13 121.5(3) . . ?
C5 C4 C13 121.0(3) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 116.3(3) . . ?
C1 C6 C7 123.6(3) . . ?
C6 C7 C8 110.4(3) . . ?
C6 C7 C9 113.3(3) . . ?
C8 C7 C9 108.1(3) . . ?
C6 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 112.1(3) . . ?
C2 C10 C12 111.5(3) . . ?
C11 C10 C12 111.6(3) . . ?
C2 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
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 . . ?
C15 C13 C14 110.0(4) . . ?
C15 C13 C4 111.3(3) . . ?
C14 C13 C4 111.8(4) . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C4 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.1(3) . . ?
C21 C16 Si5 119.6(2) . . ?
C17 C16 Si5 123.0(2) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C25 116.4(3) . . ?
C16 C17 C25 123.8(3) . . ?
C19 C18 C17 123.1(3) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C18 116.8(3) . . ?
C20 C19 C28B 120.8(15) . . ?
C18 C19 C28B 121.8(15) . . ?
C20 C19 C28A 124.4(4) . . ?
C18 C19 C28A 118.8(4) . . ?
C19 C20 C21 122.8(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 C22 116.4(3) . . ?
C16 C21 C22 123.5(3) . . ?
C21 C22 C24 111.3(3) . . ?
C21 C22 C23 112.9(3) . . ?
C24 C22 C23 109.8(3) . . ?
C21 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C27 111.8(3) . . ?
C17 C25 C26 112.2(3) . . ?
C27 C25 C26 109.5(3) . . ?
C17 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30A C28A C29A 112.3(6) . . ?
C30A C28A C19 116.5(6) . . ?
C29A C28A C19 111.3(5) . . ?
C30A C28A H28A 105.2 . . ?
C29A C28A H28A 105.2 . . ?
C19 C28A H28A 105.2 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29B C28B C30B 113(2) . . ?
C29B C28B C19 110(2) . . ?
C30B C28B C19 107(2) . . ?
C29B C28B H28B 109.0 . . ?
C30B C28B H28B 109.0 . . ?
C19 C28B H28B 109.0 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 Si4 119.3(2) . . ?
C36 C31 Si4 122.2(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C40 117.5(3) . . ?
C31 C32 C40 123.1(3) . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C43 118.9(3) . . ?
C33 C34 C43 123.4(4) . . ?
C34 C35 C36 122.7(3) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 C37 117.9(3) . . ?
C31 C36 C37 122.4(3) . . ?
C38 C37 C36 113.7(3) . . ?
C38 C37 C39 110.5(3) . . ?
C36 C37 C39 110.5(3) . . ?
C38 C37 H37 107.3 . . ?
C36 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.6(3) . . ?
C41 C40 C32 113.4(3) . . ?
C42 C40 C32 110.5(3) . . ?
C41 C40 H40 107.7 . . ?
C42 C40 H40 107.7 . . ?
C32 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 110.6(4) . . ?
C44 C43 C34 114.7(3) . . ?
C45 C43 C34 109.6(3) . . ?
C44 C43 H43 107.2 . . ?
C45 C43 H43 107.2 . . ?
C34 C43 H43 107.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 N1 106.6(3) . . ?
N2 C46 C47 124.4(3) . . ?
N1 C46 C47 129.0(3) . . ?
N2 C46 Si6 53.09(16) . . ?
N1 C46 Si6 53.50(16) . . ?
C47 C46 Si6 177.3(2) . . ?
C52 C47 C48 119.9(3) . . ?
C52 C47 C46 120.4(3) . . ?
C48 C47 C46 119.4(3) . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C47 C52 H52 120.2 . . ?
N1 C53 C54 106.8(3) . . ?
N1 C53 C55 111.7(3) . . ?
C54 C53 C55 109.2(3) . . ?
N1 C53 C56 109.1(3) . . ?
C54 C53 C56 109.4(3) . . ?
C55 C53 C56 110.6(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C57 C59 105.5(3) . . ?
N2 C57 C58 108.9(3) . . ?
C59 C57 C58 109.8(3) . . ?
N2 C57 C60 113.1(3) . . ?
C59 C57 C60 108.6(3) . . ?
C58 C57 C60 110.7(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C68 125.1(3) . . ?
C62 C61 Ir1 74.39(19) . . ?
C68 C61 Ir1 109.3(2) . . ?
C62 C61 H61 113.7 . . ?
C68 C61 H61 113.7 . . ?
Ir1 C61 H61 113.7 . . ?
C61 C62 C63 122.0(3) . . ?
C61 C62 Ir1 69.06(19) . . ?
C63 C62 Ir1 112.8(2) . . ?
C61 C62 H62 114.9 . . ?
C63 C62 H62 114.9 . . ?
Ir1 C62 H62 114.9 . . ?
C62 C63 C64 112.6(3) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 113.2(3) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.8 . . ?
C66 C65 C64 124.0(3) . . ?
C66 C65 Ir1 71.02(18) . . ?
C64 C65 Ir1 113.7(2) . . ?
C66 C65 H65 113.7 . . ?
C64 C65 H65 113.7 . . ?
Ir1 C65 H65 113.7 . . ?
C65 C66 C67 122.5(3) . . ?
C65 C66 Ir1 70.56(19) . . ?
C67 C66 Ir1 113.6(2) . . ?
C65 C66 H66 114.3 . . ?
C67 C66 H66 114.3 . . ?
Ir1 C66 H66 114.3 . . ?
C66 C67 C68 112.3(3) . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
C61 C68 C67 113.8(3) . . ?
C61 C68 H68A 108.8 . . ?
C67 C68 H68A 108.8 . . ?
C61 C68 H68B 108.8 . . ?
C67 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C73 C69 C70 108.4(3) . . ?
C73 C69 Zr1 73.0(2) . . ?
C70 C69 Zr1 73.6(2) . . ?
C73 C69 H69 125.6 . . ?
C70 C69 H69 125.6 . . ?
Zr1 C69 H69 125.6 . . ?
C71 C70 C69 107.2(3) . . ?
C71 C70 Zr1 73.4(2) . . ?
C69 C70 Zr1 73.9(2) . . ?
C71 C70 H70 126.0 . . ?
C69 C70 H70 126.0 . . ?
Zr1 C70 H70 126.0 . . ?
C70 C71 C72 109.4(3) . . ?
C70 C71 Zr1 74.5(2) . . ?
C72 C71 Zr1 72.7(2) . . ?
C70 C71 H71 125.1 . . ?
C72 C71 H71 125.1 . . ?
Zr1 C71 H71 125.1 . . ?
C71 C72 C73 107.3(3) . . ?
C71 C72 Zr1 74.9(2) . . ?
C73 C72 Zr1 74.4(2) . . ?
C71 C72 H72 125.8 . . ?
C73 C72 H72 125.8 . . ?
Zr1 C72 H72 125.8 . . ?
C69 C73 C72 107.7(3) . . ?
C69 C73 Zr1 74.8(2) . . ?
C72 C73 Zr1 72.6(2) . . ?
C69 C73 H73 125.8 . . ?
C72 C73 H73 125.8 . . ?
Zr1 C73 H73 125.8 . . ?
C78 C74 C75 107.3(3) . . ?
C78 C74 Zr1 75.3(2) . . ?
C75 C74 Zr1 74.0(2) . . ?
C78 C74 H74 125.8 . . ?
C75 C74 H74 125.8 . . ?
Zr1 C74 H74 125.8 . . ?
C76 C75 C74 108.5(3) . . ?
C76 C75 Zr1 74.0(2) . . ?
C74 C75 Zr1 73.0(2) . . ?
C76 C75 H75 125.5 . . ?
C74 C75 H75 125.5 . . ?
Zr1 C75 H75 125.5 . . ?
C75 C76 C77 108.0(3) . . ?
C75 C76 Zr1 73.4(2) . . ?
C77 C76 Zr1 74.2(2) . . ?
C75 C76 H76 125.7 . . ?
C77 C76 H76 125.7 . . ?
Zr1 C76 H76 125.7 . . ?
C78 C77 C76 107.9(3) . . ?
C78 C77 Zr1 74.2(2) . . ?
C76 C77 Zr1 73.2(2) . . ?
C78 C77 H77 125.7 . . ?
C76 C77 H77 125.7 . . ?
Zr1 C77 H77 125.7 . . ?
C77 C78 C74 108.4(3) . . ?
C77 C78 Zr1 73.32(19) . . ?
C74 C78 Zr1 71.97(19) . . ?
C77 C78 H78 125.7 . . ?
C74 C78 H78 125.7 . . ?
Zr1 C78 H78 125.7 . . ?

_refine_diff_density_max         3.312
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.086



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

data_sh4269
_database_code_depnum_ccdc_archive 'CCDC 2447272'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Universitaet des Saarlandes
Germany
;
_audit_update_record             
;
2025-04-28 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H120 Ir Li N2 O2 Si6'
_chemical_formula_sum            'C76 H120 Ir Li N2 O2 Si6'
_chemical_formula_weight         1461.41

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3574(10)
_cell_length_b                   22.2591(14)
_cell_length_c                   25.9243(17)
_cell_angle_alpha                75.099(2)
_cell_angle_beta                 88.548(2)
_cell_angle_gamma                77.283(2)
_cell_volume                     7805.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.81

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             3080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.846
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I?S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114921
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.971
_diffrn_reflns_theta_max         27.986
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             37415
_reflns_number_gt                27796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  
;
SHELXL-2019/1 (Sheldrick, 2019),                                              
SHELXLe Rev 1000 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+8.9010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37415
_refine_ls_number_parameters     1715
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.93643(2) 0.91626(2) 0.30101(2) 0.01616(4) Uani 1 1 d . . . . .
Si1 Si 0.74237(8) 1.03508(5) 0.23677(4) 0.0179(2) Uani 1 1 d . . . . .
Si2 Si 0.87798(8) 0.98243(5) 0.20217(4) 0.0175(2) Uani 1 1 d . . . . .
Si3 Si 0.78247(8) 0.91895(5) 0.26495(4) 0.0158(2) Uani 1 1 d . . . . .
Si4 Si 0.74919(7) 0.94434(5) 0.17378(4) 0.0157(2) Uani 1 1 d . . . . .
Si5 Si 0.61910(7) 1.02902(5) 0.18369(4) 0.0164(2) Uani 1 1 d . . . . .
Si6 Si 0.81867(8) 0.99897(5) 0.31886(4) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.8459(2) 1.05884(15) 0.35155(13) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.7557(2) 0.99425(16) 0.38359(12) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.2341(2) 0.46598(17) 0.11773(13) 0.0229(7) Uani 1 1 d . . . . .
N4 N 0.1046(2) 0.53014(16) 0.12862(12) 0.0193(7) Uani 1 1 d . . . . .
C1 C 0.9774(3) 0.81382(19) 0.32714(17) 0.0273(10) Uani 1 1 d . . . . .
H1 H 0.931634 0.791958 0.314899 0.033 Uiso 1 1 calc R U . . .
C2 C 1.0422(3) 0.83363(19) 0.28781(17) 0.0255(9) Uani 1 1 d . . . . .
H2 H 1.034061 0.823608 0.252965 0.031 Uiso 1 1 calc R U . . .
C3 C 1.1447(3) 0.8336(2) 0.3023(2) 0.0368(11) Uani 1 1 d . . . . .
H3A H 1.167924 0.797035 0.333406 0.044 Uiso 1 1 calc R U . . .
H3AB H 1.185606 0.827210 0.272021 0.044 Uiso 1 1 calc R U . . .
C4 C 1.1563(3) 0.8939(2) 0.3156(2) 0.0345(11) Uani 1 1 d . . . . .
H4A H 1.205346 0.882482 0.344772 0.041 Uiso 1 1 calc R U . . .
H4AB H 1.179954 0.921252 0.283951 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0659(3) 0.9316(2) 0.33248(16) 0.0241(9) Uani 1 1 d . . . . .
H5 H 1.066031 0.977486 0.328625 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0092(3) 0.9052(2) 0.37516(16) 0.0254(9) Uani 1 1 d . . . . .
H6 H 0.977918 0.935862 0.395975 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0411(4) 0.8371(2) 0.40835(17) 0.0345(11) Uani 1 1 d . . . . .
H7A H 1.111719 0.824438 0.409066 0.041 Uiso 1 1 calc R U . . .
H7AB H 1.020819 0.834433 0.445511 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9999(4) 0.7916(2) 0.38653(19) 0.0412(13) Uani 1 1 d . . . . .
H8A H 0.940606 0.785124 0.405345 0.049 Uiso 1 1 calc R U . . .
H8AB H 1.045907 0.749824 0.394347 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7632(3) 0.8989(2) 0.11911(15) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.7635(3) 0.8335(2) 0.12939(18) 0.0271(9) Uani 1 1 d . . . . .
C11 C 0.7850(3) 0.8024(2) 0.0890(2) 0.0354(11) Uani 1 1 d . . . . .
H11 H 0.784525 0.758346 0.096535 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8071(3) 0.8334(3) 0.0379(2) 0.0399(13) Uani 1 1 d . . . . .
C13 C 0.8061(3) 0.8976(3) 0.02833(18) 0.0354(11) Uani 1 1 d . . . . .
H13 H 0.820506 0.919811 -0.006361 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7850(3) 0.9311(2) 0.06712(16) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.7410(3) 0.7959(2) 0.18428(18) 0.0276(10) Uani 1 1 d . . . . .
H15 H 0.708542 0.827553 0.203935 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6727(4) 0.7521(2) 0.1825(2) 0.0464(14) Uani 1 1 d . . . . .
H16A H 0.614759 0.777039 0.161561 0.070 Uiso 1 1 calc R U . . .
H16B H 0.655665 0.732962 0.218953 0.070 Uiso 1 1 calc R U . . .
H16C H 0.704182 0.718335 0.165950 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8327(4) 0.7582(2) 0.2159(2) 0.0400(12) Uani 1 1 d . . . . .
H17A H 0.865981 0.726135 0.198107 0.060 Uiso 1 1 calc R U . . .
H17B H 0.816994 0.737025 0.252085 0.060 Uiso 1 1 calc R U . . .
H17C H 0.873997 0.787266 0.217942 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8353(4) 0.7989(4) -0.0058(3) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.824809 0.835263 -0.038659 0.083 Uiso 0.605(10) 1 calc R U P A 1
H18B H 0.819805 0.757650 0.014128 0.083 Uiso 0.395(10) 1 calc R U P A 2
C19 C 0.9415(3) 0.7737(2) -0.00576(18) 0.0333(11) Uani 1 1 d . . . . .
H19A H 0.956519 0.750726 -0.033522 0.050 Uiso 1 1 calc R U . . .
H19B H 0.963364 0.744748 0.029184 0.050 Uiso 1 1 calc R U . . .
H19C H 0.973767 0.809387 -0.012880 0.050 Uiso 1 1 calc R U . . .
C20A C 0.7725(6) 0.7622(4) -0.0164(3) 0.035(2) Uani 0.605(10) 1 d . U P A 1
H20A H 0.776504 0.724229 0.013524 0.042 Uiso 0.605(10) 1 calc R U P A 1
H20B H 0.790665 0.749072 -0.049194 0.042 Uiso 0.605(10) 1 calc R U P A 1
H20C H 0.706883 0.787730 -0.020662 0.042 Uiso 0.605(10) 1 calc R U P A 1
C20B C 0.7784(8) 0.8085(5) -0.0472(4) 0.026(3) Uani 0.395(10) 1 d . U P A 2
H20D H 0.765859 0.853564 -0.066824 0.031 Uiso 0.395(10) 1 calc R U P A 2
H20E H 0.717994 0.796853 -0.035118 0.031 Uiso 0.395(10) 1 calc R U P A 2
H20F H 0.808696 0.782199 -0.070721 0.031 Uiso 0.395(10) 1 calc R U P A 2
C21 C 0.7894(3) 1.0010(2) 0.05234(15) 0.0264(10) Uani 1 1 d . . . . .
H21 H 0.768859 1.017954 0.083962 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8918(3) 1.0086(3) 0.0410(2) 0.0398(12) Uani 1 1 d . . . . .
H22A H 0.914640 0.991462 0.010616 0.060 Uiso 1 1 calc R U . . .
H22B H 0.933134 0.985335 0.072562 0.060 Uiso 1 1 calc R U . . .
H22C H 0.893297 1.053887 0.032614 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7217(3) 1.0409(3) 0.00527(17) 0.0386(12) Uani 1 1 d . . . . .
H23A H 0.724894 1.085773 -0.001441 0.058 Uiso 1 1 calc R U . . .
H23B H 0.656179 1.036591 0.013773 0.058 Uiso 1 1 calc R U . . .
H23C H 0.740631 1.025908 -0.026638 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5761(3) 1.09033(19) 0.11687(15) 0.0208(8) Uani 1 1 d . . . . .
C25 C 0.5073(3) 1.0765(2) 0.08625(16) 0.0243(9) Uani 1 1 d . . . . .
C26 C 0.4760(3) 1.1159(2) 0.03583(16) 0.0281(10) Uani 1 1 d . . . . .
H26 H 0.429678 1.105384 0.016171 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5107(3) 1.1701(2) 0.01368(17) 0.0315(11) Uani 1 1 d . . . . .
C28 C 0.5773(3) 1.1842(2) 0.04330(17) 0.0306(10) Uani 1 1 d . . . . .
H28 H 0.601660 1.221128 0.028559 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6109(3) 1.1464(2) 0.09434(16) 0.0251(9) Uani 1 1 d . . . . .
C30 C 0.4636(3) 1.0187(2) 0.10670(16) 0.0281(10) Uani 1 1 d . . . . .
H30 H 0.490547 0.997316 0.143709 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3559(3) 1.0384(3) 0.1110(2) 0.0542(17) Uani 1 1 d . . . . .
H31A H 0.326623 1.059796 0.075416 0.081 Uiso 1 1 calc R U . . .
H31B H 0.341255 1.067593 0.134153 0.081 Uiso 1 1 calc R U . . .
H31C H 0.330362 1.000464 0.126251 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4903(4) 0.9696(3) 0.0739(2) 0.0524(16) Uani 1 1 d . . . . .
H32A H 0.459829 0.987389 0.038174 0.079 Uiso 1 1 calc R U . . .
H32B H 0.468412 0.930958 0.091673 0.079 Uiso 1 1 calc R U . . .
H32C H 0.559843 0.959095 0.070738 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4780(4) 1.2119(2) -0.04222(18) 0.0402(13) Uani 1 1 d . . . . .
H33 H 0.425672 1.195652 -0.055096 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4388(5) 1.2816(3) -0.0428(2) 0.078(2) Uani 1 1 d . . . . .
H34A H 0.489892 1.299215 -0.032217 0.116 Uiso 1 1 calc R U . . .
H34B H 0.386847 1.284455 -0.017665 0.116 Uiso 1 1 calc R U . . .
H34C H 0.414466 1.305750 -0.078836 0.116 Uiso 1 1 calc R U . . .
C35 C 0.5600(4) 1.2070(3) -0.08108(18) 0.0404(12) Uani 1 1 d . . . . .
H35A H 0.535623 1.229476 -0.117496 0.061 Uiso 1 1 calc R U . . .
H35B H 0.587084 1.162082 -0.079326 0.061 Uiso 1 1 calc R U . . .
H35C H 0.609603 1.226425 -0.071250 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6843(3) 1.1679(2) 0.12187(18) 0.0325(11) Uani 1 1 d . . . . .
H36 H 0.695514 1.139149 0.158832 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6495(4) 1.2363(2) 0.1274(2) 0.0460(13) Uani 1 1 d . . . . .
H37A H 0.644203 1.266340 0.091972 0.069 Uiso 1 1 calc R U . . .
H37B H 0.695209 1.245687 0.149979 0.069 Uiso 1 1 calc R U . . .
H37C H 0.586839 1.240565 0.143682 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7803(4) 1.1615(2) 0.0948(2) 0.0453(14) Uani 1 1 d . . . . .
H38A H 0.772043 1.188999 0.058235 0.068 Uiso 1 1 calc R U . . .
H38B H 0.804506 1.117119 0.093766 0.068 Uiso 1 1 calc R U . . .
H38C H 0.825915 1.174428 0.114867 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5114(3) 1.0216(2) 0.22931(15) 0.0202(8) Uani 1 1 d . . . . .
C40 C 0.4689(3) 1.0775(2) 0.24516(17) 0.0260(9) Uani 1 1 d . . . . .
C41 C 0.3984(3) 1.0764(2) 0.2822(2) 0.0335(11) Uani 1 1 d . . . . .
H41 H 0.369861 1.114808 0.291544 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3675(3) 1.0211(2) 0.30648(18) 0.0320(11) Uani 1 1 d . . . . .
C43 C 0.4063(3) 0.9670(2) 0.29027(17) 0.0299(10) Uani 1 1 d . . . . .
H43 H 0.384376 0.929200 0.305557 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4776(3) 0.9655(2) 0.25168(15) 0.0207(8) Uani 1 1 d . . . . .
C45 C 0.4982(4) 1.1406(2) 0.2245(2) 0.0407(13) Uani 1 1 d . . . . .
H45A H 0.547702 1.135615 0.197201 0.049 Uiso 0.699(19) 1 calc R U P B 1
H45B H 0.559678 1.132120 0.205921 0.049 Uiso 0.301(19) 1 calc R U P B 2
C46A C 0.5461(8) 1.1569(5) 0.2740(4) 0.039(2) Uani 0.699(19) 1 d . U P B 1
H46A H 0.574678 1.193789 0.260343 0.058 Uiso 0.699(19) 1 calc R U P B 1
H46B H 0.595638 1.120058 0.292052 0.058 Uiso 0.699(19) 1 calc R U P B 1
H46C H 0.496817 1.166612 0.299281 0.058 Uiso 0.699(19) 1 calc R U P B 1
C47A C 0.4189(8) 1.1949(5) 0.1998(5) 0.053(3) Uani 0.699(19) 1 d . U P B 1
H47A H 0.444043 1.233319 0.186278 0.079 Uiso 0.699(19) 1 calc R U P B 1
H47B H 0.371289 1.202039 0.226644 0.079 Uiso 0.699(19) 1 calc R U P B 1
H47C H 0.388991 1.185216 0.170274 0.079 Uiso 0.699(19) 1 calc R U P B 1
C46B C 0.509(2) 1.1755(12) 0.2574(10) 0.042(4) Uani 0.301(19) 1 d . U P B 2
H46D H 0.534659 1.147383 0.292012 0.064 Uiso 0.301(19) 1 calc R U P B 2
H46E H 0.446614 1.201967 0.262231 0.064 Uiso 0.301(19) 1 calc R U P B 2
H46F H 0.552818 1.202863 0.242281 0.064 Uiso 0.301(19) 1 calc R U P B 2
C47B C 0.4083(18) 1.1835(12) 0.1752(11) 0.048(5) Uani 0.301(19) 1 d . U P B 2
H47D H 0.418176 1.226809 0.160571 0.072 Uiso 0.301(19) 1 calc R U P B 2
H47E H 0.345483 1.185694 0.191162 0.072 Uiso 0.301(19) 1 calc R U P B 2
H47F H 0.411535 1.161960 0.146444 0.072 Uiso 0.301(19) 1 calc R U P B 2
C48 C 0.2976(4) 1.0191(3) 0.3522(2) 0.0447(14) Uani 1 1 d . . . . .
H48 H 0.270234 0.980588 0.356133 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3518(5) 1.0113(4) 0.4042(2) 0.074(2) Uani 1 1 d . . . . .
H49A H 0.405100 0.974054 0.409811 0.111 Uiso 1 1 calc R U . . .
H49B H 0.308534 1.005448 0.434064 0.111 Uiso 1 1 calc R U . . .
H49C H 0.376443 1.049551 0.402170 0.111 Uiso 1 1 calc R U . . .
C50 C 0.2142(4) 1.0776(3) 0.3419(3) 0.066(2) Uani 1 1 d . . . . .
H50A H 0.182364 1.082930 0.307499 0.099 Uiso 1 1 calc R U . . .
H50B H 0.238592 1.115687 0.341055 0.099 Uiso 1 1 calc R U . . .
H50C H 0.168501 1.071747 0.370447 0.099 Uiso 1 1 calc R U . . .
C51 C 0.5133(3) 0.9030(2) 0.23690(16) 0.0259(9) Uani 1 1 d . . . . .
H51 H 0.560986 0.909575 0.208390 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4315(4) 0.8807(2) 0.21471(19) 0.0351(11) Uani 1 1 d . . . . .
H52A H 0.395284 0.915769 0.186531 0.053 Uiso 1 1 calc R U . . .
H52B H 0.388890 0.867771 0.243584 0.053 Uiso 1 1 calc R U . . .
H52C H 0.458447 0.844460 0.199974 0.053 Uiso 1 1 calc R U . . .
C53 C 0.5629(3) 0.8503(2) 0.28469(17) 0.0325(11) Uani 1 1 d . . . . .
H53A H 0.590532 0.811845 0.273016 0.049 Uiso 1 1 calc R U . . .
H53B H 0.516150 0.840827 0.312096 0.049 Uiso 1 1 calc R U . . .
H53C H 0.613671 0.864605 0.299540 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7950(3) 1.03912(18) 0.39376(15) 0.0179(8) Uani 1 1 d . . . . .
C55 C 0.8805(3) 1.11876(19) 0.33396(16) 0.0225(9) Uani 1 1 d . . . . .
C56 C 0.9441(4) 1.1278(2) 0.37626(19) 0.0366(12) Uani 1 1 d . . . . .
H56A H 0.974015 1.163630 0.360753 0.055 Uiso 1 1 calc R U . . .
H56B H 0.993769 1.088884 0.389006 0.055 Uiso 1 1 calc R U . . .
H56C H 0.905367 1.136615 0.406243 0.055 Uiso 1 1 calc R U . . .
C57 C 0.7950(4) 1.1752(2) 0.3179(2) 0.0376(12) Uani 1 1 d . . . . .
H57A H 0.817723 1.214139 0.302269 0.056 Uiso 1 1 calc R U . . .
H57B H 0.758302 1.179968 0.349532 0.056 Uiso 1 1 calc R U . . .
H57C H 0.754229 1.167522 0.291603 0.056 Uiso 1 1 calc R U . . .
C58 C 0.9394(3) 1.1133(2) 0.28478(18) 0.0329(11) Uani 1 1 d . . . . .
H58A H 0.900961 1.103805 0.258431 0.049 Uiso 1 1 calc R U . . .
H58B H 0.996570 1.078913 0.295230 0.049 Uiso 1 1 calc R U . . .
H58C H 0.958470 1.153610 0.269150 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7897(3) 1.0611(2) 0.44376(15) 0.0224(9) Uani 1 1 d . . . . .
C60 C 0.7173(3) 1.1101(2) 0.45042(18) 0.0296(10) Uani 1 1 d . . . . .
H60 H 0.668042 1.129443 0.423729 0.035 Uiso 1 1 calc R U . . .
C61 C 0.7167(4) 1.1313(2) 0.4962(2) 0.0401(12) Uani 1 1 d . . . . .
H61 H 0.667240 1.165486 0.500784 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7878(4) 1.1027(3) 0.5355(2) 0.0443(14) Uani 1 1 d . . . . .
H62 H 0.787291 1.117584 0.566709 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8588(4) 1.0532(3) 0.52932(18) 0.0369(12) Uani 1 1 d . . . . .
H63 H 0.906985 1.033188 0.556546 0.044 Uiso 1 1 calc R U . . .
C64 C 0.8605(3) 1.0320(2) 0.48332(17) 0.0282(10) Uani 1 1 d . . . . .
H64 H 0.910008 0.997662 0.478927 0.034 Uiso 1 1 calc R U . . .
C65 C 0.7035(3) 0.9501(2) 0.41999(17) 0.0291(10) Uani 1 1 d . . . . .
C66 C 0.6277(4) 0.9852(3) 0.4504(2) 0.0619(19) Uani 1 1 d . . . . .
H66A H 0.583979 1.019438 0.424980 0.093 Uiso 1 1 calc R U . . .
H66B H 0.658436 1.003390 0.474136 0.093 Uiso 1 1 calc R U . . .
H66C H 0.591686 0.955281 0.471582 0.093 Uiso 1 1 calc R U . . .
C67 C 0.7755(5) 0.8983(3) 0.4581(2) 0.068(2) Uani 1 1 d . . . . .
H67A H 0.824659 0.877427 0.437568 0.102 Uiso 1 1 calc R U . . .
H67B H 0.742793 0.866678 0.479795 0.102 Uiso 1 1 calc R U . . .
H67C H 0.805539 0.917347 0.481525 0.102 Uiso 1 1 calc R U . . .
C68 C 0.6525(4) 0.9206(3) 0.38537(19) 0.0439(14) Uani 1 1 d . . . . .
H68A H 0.612283 0.954571 0.357989 0.066 Uiso 1 1 calc R U . . .
H68B H 0.612458 0.894528 0.407723 0.066 Uiso 1 1 calc R U . . .
H68C H 0.699821 0.893862 0.368137 0.066 Uiso 1 1 calc R U . . .
Li1 Li 1.0605(6) 0.9292(4) 0.2117(3) 0.0329(18) Uani 1 1 d . . . . .
O1 O 1.0982(2) 0.87464(17) 0.16362(14) 0.0389(8) Uani 1 1 d . . . . .
O2 O 1.1342(2) 0.99396(14) 0.18113(11) 0.0270(7) Uani 1 1 d . . . . .
C69 C 1.0318(3) 0.8444(3) 0.14415(19) 0.0364(11) Uani 1 1 d . . . . .
H69A H 0.966557 0.871902 0.139398 0.044 Uiso 1 1 calc R U . . .
H69B H 1.029925 0.802829 0.169156 0.044 Uiso 1 1 calc R U . . .
C70 C 1.0703(4) 0.8359(3) 0.0915(2) 0.0444(13) Uani 1 1 d . . . . .
H70A H 1.049303 0.800643 0.081759 0.053 Uiso 1 1 calc R U . . .
H70B H 1.050189 0.875467 0.062650 0.053 Uiso 1 1 calc R U . . .
C71 C 1.1763(4) 0.8201(3) 0.1022(2) 0.0535(15) Uani 1 1 d . . . . .
H71A H 1.210271 0.833501 0.068972 0.064 Uiso 1 1 calc R U . . .
H71B H 1.200142 0.773824 0.117737 0.064 Uiso 1 1 calc R U . . .
C72 C 1.1898(4) 0.8572(3) 0.1414(3) 0.0573(17) Uani 1 1 d . . . . .
H72A H 1.237114 0.830721 0.169871 0.069 Uiso 1 1 calc R U . . .
H72B H 1.212888 0.895768 0.123076 0.069 Uiso 1 1 calc R U . . .
C73 C 1.1537(5) 1.0387(3) 0.2092(2) 0.0573(17) Uani 1 1 d . . . . .
H73A H 1.223291 1.032189 0.215689 0.069 Uiso 1 1 calc R U . . .
H73B H 1.121935 1.033325 0.243862 0.069 Uiso 1 1 calc R U . . .
C74 C 1.1136(6) 1.1048(3) 0.1724(3) 0.075(2) Uani 1 1 d . . . . .
H74A H 1.078271 1.133924 0.192929 0.090 Uiso 1 1 calc R U . . .
H74B H 1.165398 1.123431 0.153445 0.090 Uiso 1 1 calc R U . . .
C75 C 1.0483(4) 1.0931(3) 0.1342(3) 0.086(3) Uani 1 1 d . . . . .
H75A H 0.984153 1.092329 0.148906 0.103 Uiso 1 1 calc R U . . .
H75B H 1.042036 1.125732 0.099578 0.103 Uiso 1 1 calc R U . . .
C76 C 1.0981(4) 1.0300(3) 0.12866(19) 0.0486(15) Uani 1 1 d . . . . .
H76A H 1.053363 1.009091 0.115000 0.058 Uiso 1 1 calc R U . . .
H76B H 1.151037 1.033751 0.103676 0.058 Uiso 1 1 calc R U . . .
Ir2 Ir 0.11845(2) 0.38013(2) 0.24006(2) 0.01972(4) Uani 1 1 d . . . . .
Si7 Si 0.24101(8) 0.49754(5) 0.24687(4) 0.0206(2) Uani 1 1 d . . . . .
Si8 Si 0.13720(8) 0.44959(5) 0.30537(4) 0.0190(2) Uani 1 1 d . . . . .
Si9 Si 0.27434(8) 0.38279(5) 0.27126(4) 0.0193(2) Uani 1 1 d . . . . .
Si10 Si 0.28833(8) 0.41121(5) 0.35113(4) 0.0161(2) Uani 1 1 d . . . . .
Si11 Si 0.36425(8) 0.49447(5) 0.30455(4) 0.0162(2) Uani 1 1 d . . . . .
Si12 Si 0.17449(8) 0.46411(5) 0.18320(4) 0.0184(2) Uani 1 1 d . . . . .
C77 C -0.0226(3) 0.3897(2) 0.20548(17) 0.0261(9) Uani 1 1 d . . . . .
H77 H -0.056027 0.434532 0.187796 0.031 Uiso 1 1 calc R U . . .
C78 C 0.0495(3) 0.3619(2) 0.17485(18) 0.0327(11) Uani 1 1 d . . . . .
H78 H 0.057615 0.390401 0.139116 0.039 Uiso 1 1 calc R U . . .
C79 C 0.0665(4) 0.2913(3) 0.1759(2) 0.0490(14) Uani 1 1 d . . . . .
H79A H 0.005789 0.277044 0.183678 0.059 Uiso 1 1 calc R U . . .
H79B H 0.085881 0.286062 0.140087 0.059 Uiso 1 1 calc R U . . .
C80 C 0.1425(4) 0.2493(3) 0.2171(2) 0.0512(15) Uani 1 1 d . . . . .
H80A H 0.126680 0.207037 0.230743 0.061 Uiso 1 1 calc R U . . .
H80B H 0.204799 0.242821 0.199629 0.061 Uiso 1 1 calc R U . . .
C81 C 0.1516(4) 0.2773(2) 0.2634(2) 0.0378(12) Uani 1 1 d . . . . .
H81 H 0.213415 0.258445 0.284234 0.045 Uiso 1 1 calc R U . . .
C82 C 0.0749(4) 0.2978(2) 0.29455(19) 0.0335(11) Uani 1 1 d . . . . .
H82 H 0.091616 0.290843 0.333167 0.040 Uiso 1 1 calc R U . . .
C83 C -0.0270(4) 0.2929(3) 0.2828(2) 0.0434(13) Uani 1 1 d . . . . .
H83A H -0.023635 0.254573 0.269515 0.052 Uiso 1 1 calc R U . . .
H83B H -0.061756 0.287002 0.316588 0.052 Uiso 1 1 calc R U . . .
C84 C -0.0838(4) 0.3512(2) 0.2418(2) 0.0406(12) Uani 1 1 d . . . . .
H84A H -0.125107 0.336662 0.219734 0.049 Uiso 1 1 calc R U . . .
H84B H -0.126017 0.379033 0.261106 0.049 Uiso 1 1 calc R U . . .
C85 C 0.3071(3) 0.37000(18) 0.42601(15) 0.0181(8) Uani 1 1 d . . . . .
C86 C 0.3531(3) 0.30550(19) 0.44531(16) 0.0209(8) Uani 1 1 d . . . . .
C87 C 0.3598(3) 0.27730(19) 0.50049(16) 0.0227(9) Uani 1 1 d . . . . .
H87 H 0.390788 0.233641 0.513126 0.027 Uiso 1 1 calc R U . . .
C88 C 0.3226(3) 0.3113(2) 0.53725(16) 0.0241(9) Uani 1 1 d . . . . .
C89 C 0.2770(3) 0.3746(2) 0.51781(15) 0.0227(9) Uani 1 1 d . . . . .
H89 H 0.250021 0.398252 0.542357 0.027 Uiso 1 1 calc R U . . .
C90 C 0.2692(3) 0.40475(19) 0.46335(15) 0.0191(8) Uani 1 1 d . . . . .
C91 C 0.3922(3) 0.26485(19) 0.40791(16) 0.0256(9) Uani 1 1 d . . . . .
H91 H 0.403961 0.294667 0.373563 0.031 Uiso 1 1 calc R U . . .
C92 C 0.4871(4) 0.2179(2) 0.4263(2) 0.0460(14) Uani 1 1 d . . . . .
H92A H 0.512440 0.198852 0.397332 0.069 Uiso 1 1 calc R U . . .
H92B H 0.477157 0.184345 0.457424 0.069 Uiso 1 1 calc R U . . .
H92C H 0.532601 0.240474 0.436056 0.069 Uiso 1 1 calc R U . . .
C93 C 0.3179(4) 0.2299(2) 0.3950(2) 0.0431(13) Uani 1 1 d . . . . .
H93A H 0.260297 0.261232 0.378662 0.065 Uiso 1 1 calc R U . . .
H93B H 0.301403 0.201748 0.428008 0.065 Uiso 1 1 calc R U . . .
H93C H 0.344590 0.204594 0.370130 0.065 Uiso 1 1 calc R U . . .
C94 C 0.3262(3) 0.2782(2) 0.59675(16) 0.0272(10) Uani 1 1 d . . . . .
H94 H 0.377686 0.238374 0.603118 0.033 Uiso 1 1 calc R U . . .
C95 C 0.3504(3) 0.3186(2) 0.63172(17) 0.0314(10) Uani 1 1 d . . . . .
H95A H 0.410255 0.331568 0.620316 0.047 Uiso 1 1 calc R U . . .
H95B H 0.357780 0.293644 0.669076 0.047 Uiso 1 1 calc R U . . .
H95C H 0.298842 0.356598 0.628233 0.047 Uiso 1 1 calc R U . . .
C96 C 0.2320(4) 0.2586(3) 0.61241(18) 0.0396(12) Uani 1 1 d . . . . .
H96A H 0.181113 0.296758 0.609725 0.059 Uiso 1 1 calc R U . . .
H96B H 0.237970 0.231928 0.649224 0.059 Uiso 1 1 calc R U . . .
H96C H 0.216443 0.234418 0.588352 0.059 Uiso 1 1 calc R U . . .
C97 C 0.2147(3) 0.47426(19) 0.44675(15) 0.0209(8) Uani 1 1 d . . . . .
H97 H 0.224024 0.490913 0.407753 0.025 Uiso 1 1 calc R U . . .
C98 C 0.2510(3) 0.5169(2) 0.47620(17) 0.0270(9) Uani 1 1 d . . . . .
H98A H 0.319818 0.512830 0.471518 0.041 Uiso 1 1 calc R U . . .
H98B H 0.238439 0.503667 0.514325 0.041 Uiso 1 1 calc R U . . .
H98C H 0.217753 0.561402 0.461528 0.041 Uiso 1 1 calc R U . . .
C99 C 0.1077(3) 0.4784(2) 0.45443(19) 0.0311(10) Uani 1 1 d . . . . .
H99A H 0.073620 0.523225 0.445153 0.047 Uiso 1 1 calc R U . . .
H99B H 0.096803 0.458507 0.491784 0.047 Uiso 1 1 calc R U . . .
H99C H 0.083999 0.456091 0.431259 0.047 Uiso 1 1 calc R U . . .
C100 C 0.3636(3) 0.55784(18) 0.34323(15) 0.0180(8) Uani 1 1 d . . . . .
C101 C 0.4418(3) 0.54843(18) 0.37839(14) 0.0167(8) Uani 1 1 d . . . . .
C102 C 0.4452(3) 0.59270(18) 0.40705(15) 0.0180(8) Uani 1 1 d . . . . .
H102 H 0.498454 0.585340 0.430624 0.022 Uiso 1 1 calc R U . . .
C103 C 0.3744(3) 0.64688(18) 0.40268(16) 0.0209(8) Uani 1 1 d . . . . .
C104 C 0.2962(3) 0.65579(19) 0.36890(17) 0.0232(9) Uani 1 1 d . . . . .
H104 H 0.246547 0.692846 0.365320 0.028 Uiso 1 1 calc R U . . .
C105 C 0.2882(3) 0.61202(19) 0.33998(17) 0.0238(9) Uani 1 1 d . . . . .
C106 C 0.5234(3) 0.48938(18) 0.38826(15) 0.0189(8) Uani 1 1 d . . . . .
H106 H 0.512651 0.464143 0.363013 0.023 Uiso 1 1 calc R U . . .
C107 C 0.5252(3) 0.4469(2) 0.44414(16) 0.0281(10) Uani 1 1 d . . . . .
H10A H 0.462305 0.436870 0.451640 0.042 Uiso 1 1 calc R U . . .
H10B H 0.540864 0.468972 0.469854 0.042 Uiso 1 1 calc R U . . .
H10C H 0.573503 0.407386 0.447199 0.042 Uiso 1 1 calc R U . . .
C108 C 0.6190(3) 0.5080(2) 0.3754(2) 0.0342(11) Uani 1 1 d . . . . .
H10D H 0.669990 0.469421 0.380366 0.051 Uiso 1 1 calc R U . . .
H10E H 0.631597 0.533278 0.399204 0.051 Uiso 1 1 calc R U . . .
H10F H 0.616992 0.533283 0.338208 0.051 Uiso 1 1 calc R U . . .
C109 C 0.3810(3) 0.69480(19) 0.43453(17) 0.0247(9) Uani 1 1 d . . . . .
H109 H 0.440826 0.677922 0.457449 0.030 Uiso 1 1 calc R U . . .
C110 C 0.3878(3) 0.7598(2) 0.39743(18) 0.0289(10) Uani 1 1 d . . . . .
H11A H 0.440418 0.753825 0.373142 0.043 Uiso 1 1 calc R U . . .
H11B H 0.399467 0.787918 0.418916 0.043 Uiso 1 1 calc R U . . .
H11C H 0.327697 0.779044 0.376624 0.043 Uiso 1 1 calc R U . . .
C111 C 0.2968(3) 0.7022(2) 0.47121(18) 0.0326(10) Uani 1 1 d . . . . .
H11D H 0.237287 0.719537 0.449629 0.049 Uiso 1 1 calc R U . . .
H11E H 0.304599 0.731349 0.492598 0.049 Uiso 1 1 calc R U . . .
H11F H 0.294468 0.660523 0.494967 0.049 Uiso 1 1 calc R U . . .
C112 C 0.1980(4) 0.6252(2) 0.3067(2) 0.0425(14) Uani 1 1 d . . . . .
H112 H 0.201134 0.587886 0.291514 0.051 Uiso 1 1 calc R U . . .
C113 C 0.1861(4) 0.6844(3) 0.2597(2) 0.0598(18) Uani 1 1 d . . . . .
H11G H 0.244275 0.682110 0.239028 0.090 Uiso 1 1 calc R U . . .
H11H H 0.174737 0.722595 0.273161 0.090 Uiso 1 1 calc R U . . .
H11I H 0.131662 0.686348 0.236821 0.090 Uiso 1 1 calc R U . . .
C114 C 0.1076(4) 0.6317(3) 0.3392(3) 0.0621(19) Uani 1 1 d . . . . .
H11J H 0.051851 0.636684 0.316158 0.093 Uiso 1 1 calc R U . . .
H11K H 0.100559 0.669209 0.353386 0.093 Uiso 1 1 calc R U . . .
H11L H 0.112403 0.593477 0.368815 0.093 Uiso 1 1 calc R U . . .
C115 C 0.4784(3) 0.48603(18) 0.26412(15) 0.0177(8) Uani 1 1 d . . . . .
C116 C 0.4860(3) 0.5411(2) 0.22291(16) 0.0233(9) Uani 1 1 d . . . . .
C117 C 0.5579(3) 0.5370(2) 0.18573(17) 0.0299(10) Uani 1 1 d . . . . .
H117 H 0.561233 0.574118 0.158344 0.036 Uiso 1 1 calc R U . . .
C118 C 0.6240(3) 0.4814(2) 0.18720(16) 0.0262(9) Uani 1 1 d . . . . .
C119 C 0.6191(3) 0.4281(2) 0.22850(16) 0.0253(9) Uani 1 1 d . . . . .
H119 H 0.664789 0.389464 0.230594 0.030 Uiso 1 1 calc R U . . .
C120 C 0.5489(3) 0.42959(19) 0.26721(15) 0.0201(8) Uani 1 1 d . . . . .
C121 C 0.4179(3) 0.60543(19) 0.21539(17) 0.0270(10) Uani 1 1 d . . . . .
H121 H 0.366911 0.599694 0.242021 0.032 Uiso 1 1 calc R U . . .
C122 C 0.4675(4) 0.6547(2) 0.2277(2) 0.0449(13) Uani 1 1 d . . . . .
H12A H 0.518500 0.661391 0.202444 0.067 Uiso 1 1 calc R U . . .
H12B H 0.494805 0.639094 0.264171 0.067 Uiso 1 1 calc R U . . .
H12C H 0.420803 0.695004 0.224220 0.067 Uiso 1 1 calc R U . . .
C123 C 0.3682(3) 0.6288(2) 0.15977(18) 0.0372(12) Uani 1 1 d . . . . .
H12D H 0.416468 0.632001 0.132357 0.056 Uiso 1 1 calc R U . . .
H12E H 0.325733 0.670694 0.156227 0.056 Uiso 1 1 calc R U . . .
H12F H 0.330849 0.598440 0.155269 0.056 Uiso 1 1 calc R U . . .
C124 C 0.6930(3) 0.4752(3) 0.14231(18) 0.0373(12) Uani 1 1 d . . . . .
H124 H 0.748664 0.439331 0.157110 0.045 Uiso 1 1 calc R U . . .
C125 C 0.7309(4) 0.5349(3) 0.1195(2) 0.0522(15) Uani 1 1 d . . . . .
H12G H 0.783288 0.525612 0.095762 0.078 Uiso 1 1 calc R U . . .
H12H H 0.754352 0.548668 0.148728 0.078 Uiso 1 1 calc R U . . .
H12I H 0.679488 0.568800 0.099291 0.078 Uiso 1 1 calc R U . . .
C126 C 0.6435(4) 0.4575(3) 0.0986(2) 0.0575(17) Uani 1 1 d . . . . .
H12J H 0.584094 0.489345 0.086647 0.086 Uiso 1 1 calc R U . . .
H12K H 0.629018 0.415479 0.112807 0.086 Uiso 1 1 calc R U . . .
H12L H 0.685776 0.456508 0.068438 0.086 Uiso 1 1 calc R U . . .
C127 C 0.5531(3) 0.36747(18) 0.30996(16) 0.0222(9) Uani 1 1 d . . . . .
H127 H 0.498526 0.374707 0.334024 0.027 Uiso 1 1 calc R U . . .
C128 C 0.6458(3) 0.3473(2) 0.34417(18) 0.0318(10) Uani 1 1 d . . . . .
H12M H 0.700423 0.338540 0.321716 0.048 Uiso 1 1 calc R U . . .
H12N H 0.644153 0.308839 0.372575 0.048 Uiso 1 1 calc R U . . .
H12O H 0.652042 0.381759 0.360097 0.048 Uiso 1 1 calc R U . . .
C129 C 0.5418(3) 0.3136(2) 0.28562(18) 0.0290(10) Uani 1 1 d . . . . .
H12P H 0.480886 0.325905 0.265302 0.044 Uiso 1 1 calc R U . . .
H12Q H 0.542774 0.274815 0.314211 0.044 Uiso 1 1 calc R U . . .
H12R H 0.594452 0.305518 0.261754 0.044 Uiso 1 1 calc R U . . .
C130 C 0.1673(3) 0.5165(2) 0.09262(16) 0.0229(9) Uani 1 1 d . . . . .
C131 C 0.3123(3) 0.4235(2) 0.09710(17) 0.0345(11) Uani 1 1 d D . . . .
C1A2 C 0.3512(9) 0.4543(6) 0.0445(4) 0.065(3) Uani 0.648(13) 1 d D U P C 1
H1AA H 0.406989 0.424522 0.036069 0.097 Uiso 0.648(13) 1 calc R U P C 1
H1AB H 0.369874 0.493144 0.047204 0.097 Uiso 0.648(13) 1 calc R U P C 1
H1AC H 0.301825 0.465072 0.016139 0.097 Uiso 0.648(13) 1 calc R U P C 1
C1A3 C 0.3936(9) 0.4013(6) 0.1394(5) 0.056(3) Uani 0.648(13) 1 d D U P C 1
H1AD H 0.448522 0.374868 0.126634 0.084 Uiso 0.648(13) 1 calc R U P C 1
H1AE H 0.372103 0.376222 0.172579 0.084 Uiso 0.648(13) 1 calc R U P C 1
H1AF H 0.412122 0.438456 0.146136 0.084 Uiso 0.648(13) 1 calc R U P C 1
C1A4 C 0.2739(8) 0.3654(5) 0.0929(6) 0.073(3) Uani 0.648(13) 1 d D U P C 1
H1AG H 0.221009 0.379277 0.066373 0.110 Uiso 0.648(13) 1 calc R U P C 1
H1AH H 0.251260 0.345418 0.127730 0.110 Uiso 0.648(13) 1 calc R U P C 1
H1AI H 0.325187 0.334517 0.082009 0.110 Uiso 0.648(13) 1 calc R U P C 1
C1B2 C 0.3791(17) 0.3791(10) 0.1423(8) 0.054(5) Uani 0.352(13) 1 d D U P C 2
H1BA H 0.429269 0.351043 0.127743 0.081 Uiso 0.352(13) 1 calc R U P C 2
H1BB H 0.342854 0.353277 0.167928 0.081 Uiso 0.352(13) 1 calc R U P C 2
H1BC H 0.408301 0.404365 0.160374 0.081 Uiso 0.352(13) 1 calc R U P C 2
C1B3 C 0.3724(13) 0.4686(8) 0.0645(8) 0.058(5) Uani 0.352(13) 1 d D U P C 2
H1BD H 0.335843 0.495692 0.032252 0.086 Uiso 0.352(13) 1 calc R U P C 2
H1BE H 0.431476 0.443357 0.054233 0.086 Uiso 0.352(13) 1 calc R U P C 2
H1BF H 0.388132 0.495365 0.086143 0.086 Uiso 0.352(13) 1 calc R U P C 2
C1B4 C 0.2732(14) 0.3965(11) 0.0557(8) 0.072(4) Uani 0.352(13) 1 d D U P C 2
H1BG H 0.231200 0.431151 0.029695 0.108 Uiso 0.352(13) 1 calc R U P C 2
H1BH H 0.237049 0.364939 0.073568 0.108 Uiso 0.352(13) 1 calc R U P C 2
H1BI H 0.326472 0.376166 0.037141 0.108 Uiso 0.352(13) 1 calc R U P C 2
C135 C 0.1609(3) 0.5529(2) 0.03507(17) 0.0291(10) Uani 1 1 d . . . . .
C136 C 0.1975(4) 0.6063(3) 0.0186(2) 0.0464(14) Uani 1 1 d . . . . .
H136 H 0.234656 0.618518 0.042273 0.056 Uiso 1 1 calc R U . . .
C137 C 0.1782(5) 0.6425(3) -0.0349(2) 0.0555(16) Uani 1 1 d . . . . .
H137 H 0.202788 0.679716 -0.047609 0.067 Uiso 1 1 calc R U . . .
C138 C 0.1247(5) 0.6245(3) -0.0685(2) 0.064(2) Uani 1 1 d . . . . .
H138 H 0.110164 0.650665 -0.103837 0.077 Uiso 1 1 calc R U . . .
C139 C 0.0917(4) 0.5703(3) -0.0528(2) 0.0573(17) Uani 1 1 d . . . . .
H139 H 0.057570 0.556919 -0.077088 0.069 Uiso 1 1 calc R U . . .
C140 C 0.1092(4) 0.5351(3) -0.00049(18) 0.0420(13) Uani 1 1 d . . . . .
H140 H 0.085120 0.497537 0.011423 0.050 Uiso 1 1 calc R U . . .
C141 C 0.0300(3) 0.58858(19) 0.12736(16) 0.0224(9) Uani 1 1 d . . . . .
C142 C 0.0748(3) 0.6445(2) 0.12726(18) 0.0321(10) Uani 1 1 d . . . . .
H14A H 0.106844 0.656421 0.093543 0.048 Uiso 1 1 calc R U . . .
H14B H 0.121457 0.632353 0.157115 0.048 Uiso 1 1 calc R U . . .
H14C H 0.024824 0.680899 0.131051 0.048 Uiso 1 1 calc R U . . .
C143 C -0.0398(3) 0.6045(2) 0.07939(18) 0.0326(11) Uani 1 1 d . . . . .
H14D H -0.007449 0.619355 0.046385 0.049 Uiso 1 1 calc R U . . .
H14E H -0.094744 0.637958 0.083082 0.049 Uiso 1 1 calc R U . . .
H14F H -0.061907 0.566211 0.078098 0.049 Uiso 1 1 calc R U . . .
C144 C -0.0242(3) 0.5736(2) 0.17888(19) 0.0365(12) Uani 1 1 d . . . . .
H14G H -0.073389 0.611200 0.180680 0.055 Uiso 1 1 calc R U . . .
H14H H 0.020433 0.561829 0.209640 0.055 Uiso 1 1 calc R U . . .
H14I H -0.054480 0.538029 0.179363 0.055 Uiso 1 1 calc R U . . .
Li2 Li -0.0170(5) 0.4046(4) 0.3201(3) 0.0331(18) Uani 1 1 d . . . . .
O3 O -0.0199(2) 0.35595(18) 0.39470(14) 0.0468(10) Uani 1 1 d . . . . .
O4 O -0.1324(2) 0.47079(15) 0.31983(12) 0.0308(7) Uani 1 1 d . . . . .
C145 C 0.0636(4) 0.3206(3) 0.4285(2) 0.0499(15) Uani 1 1 d . . . . .
H1A5 H 0.084670 0.277676 0.422233 0.060 Uiso 0.614(6) 1 calc R U P D 1
H1B5 H 0.116612 0.343050 0.419644 0.060 Uiso 0.614(6) 1 calc R U P D 1
H1C5 H 0.121569 0.313785 0.407295 0.060 Uiso 0.386(6) 1 calc R U P D 2
H1D5 H 0.075153 0.342170 0.455900 0.060 Uiso 0.386(6) 1 calc R U P D 2
C1A6 C 0.0403(6) 0.3150(5) 0.4834(3) 0.0505(19) Uani 0.614(6) 1 d . U P D 1
H1A6 H 0.081925 0.334352 0.500981 0.061 Uiso 0.614(6) 1 calc R U P D 1
H1B6 H 0.047173 0.269699 0.503128 0.061 Uiso 0.614(6) 1 calc R U P D 1
C1A7 C -0.0608(7) 0.3501(5) 0.4810(4) 0.060(2) Uani 0.614(6) 1 d . U P D 1
H1AJ H -0.065045 0.394847 0.481988 0.072 Uiso 0.614(6) 1 calc R U P D 1
H1AK H -0.096270 0.329422 0.511169 0.072 Uiso 0.614(6) 1 calc R U P D 1
C1B6 C 0.0347(11) 0.2617(8) 0.4519(6) 0.054(2) Uani 0.386(6) 1 d . U P D 2
H1BJ H 0.063296 0.242707 0.488419 0.065 Uiso 0.386(6) 1 calc R U P D 2
H1BK H 0.056589 0.230928 0.430188 0.065 Uiso 0.386(6) 1 calc R U P D 2
C1B7 C -0.0747(11) 0.2763(8) 0.4540(6) 0.057(2) Uani 0.386(6) 1 d . U P D 2
H1BL H -0.102469 0.250671 0.434978 0.069 Uiso 0.386(6) 1 calc R U P D 2
H1BM H -0.096033 0.268192 0.491267 0.069 Uiso 0.386(6) 1 calc R U P D 2
C148 C -0.1015(4) 0.3470(3) 0.4255(2) 0.0619(19) Uani 1 1 d . . . . .
H1A8 H -0.116685 0.305194 0.427420 0.074 Uiso 0.614(6) 1 calc R U P D 1
H1B8 H -0.158336 0.381586 0.412031 0.074 Uiso 0.614(6) 1 calc R U P D 1
H1C8 H -0.159650 0.357152 0.402351 0.074 Uiso 0.386(6) 1 calc R U P D 2
H1D8 H -0.112017 0.373567 0.451302 0.074 Uiso 0.386(6) 1 calc R U P D 2
C149 C -0.1202(3) 0.5152(2) 0.35024(19) 0.0371(11) Uani 1 1 d . . . . .
H14J H -0.055744 0.502684 0.367628 0.045 Uiso 1 1 calc R U . . .
H14K H -0.168620 0.516860 0.378017 0.045 Uiso 1 1 calc R U . . .
C150 C -0.1332(4) 0.5785(2) 0.3095(2) 0.0395(12) Uani 1 1 d . . . . .
H15A H -0.074321 0.582473 0.289374 0.047 Uiso 1 1 calc R U . . .
H15B H -0.151658 0.614370 0.326379 0.047 Uiso 1 1 calc R U . . .
C151 C -0.2141(3) 0.5759(2) 0.27353(19) 0.0359(11) Uani 1 1 d . . . . .
H15C H -0.277238 0.590370 0.287837 0.043 Uiso 1 1 calc R U . . .
H15D H -0.210751 0.602458 0.236782 0.043 Uiso 1 1 calc R U . . .
C152 C -0.1960(3) 0.5059(2) 0.27470(17) 0.0315(10) Uani 1 1 d . . . . .
H15E H -0.256966 0.491486 0.278291 0.038 Uiso 1 1 calc R U . . .
H15F H -0.166658 0.498753 0.241195 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 2.143(4) . ?
Ir1 C1 2.154(4) . ?
Ir1 C5 2.176(4) . ?
Ir1 C2 2.208(4) . ?
Ir1 Si6 2.3431(11) . ?
Ir1 Si3 2.4043(11) . ?
Ir1 Si2 2.6576(10) . ?
Ir1 Li1 2.880(8) . ?
Si1 Si6 2.2861(15) . ?
Si1 Si5 2.3170(15) . ?
Si1 Si2 2.3273(16) . ?
Si1 Si3 2.4376(15) . ?
Si2 Si4 2.4000(15) . ?
Si2 Si3 2.4664(15) . ?
Si2 Li1 2.617(8) . ?
Si3 Si4 2.3207(14) . ?
Si3 Si6 2.6683(15) . ?
Si4 C9 1.925(4) . ?
Si4 Si5 2.4045(15) . ?
Si5 C24 1.927(4) . ?
Si5 C39 1.933(4) . ?
Si6 N1 1.864(3) . ?
Si6 N2 1.876(3) . ?
Si6 C54 2.326(4) . ?
N1 C54 1.334(5) . ?
N1 C55 1.484(5) . ?
N2 C54 1.333(5) . ?
N2 C65 1.493(5) . ?
N3 C130 1.337(5) . ?
N3 C131 1.484(6) . ?
N3 Si12 1.876(3) . ?
N4 C130 1.325(5) . ?
N4 C141 1.486(5) . ?
N4 Si12 1.876(3) . ?
C1 C2 1.415(6) . ?
C1 C8 1.511(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.528(6) . ?
C2 Li1 2.559(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.513(7) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.503(6) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.436(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.514(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.508(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.409(6) . ?
C9 C14 1.417(5) . ?
C10 C11 1.392(6) . ?
C10 C15 1.521(6) . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C12 C18 1.527(7) . ?
C13 C14 1.389(6) . ?
C13 H13 0.9500 . ?
C14 C21 1.518(6) . ?
C15 C17 1.525(6) . ?
C15 C16 1.536(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20B 1.309(11) . ?
C18 C20A 1.417(10) . ?
C18 C19 1.504(7) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C22 1.530(6) . ?
C21 C23 1.532(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.414(6) . ?
C24 C29 1.425(6) . ?
C25 C26 1.396(5) . ?
C25 C30 1.522(6) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 C33 1.528(6) . ?
C28 C29 1.404(6) . ?
C28 H28 0.9500 . ?
C29 C36 1.512(6) . ?
C30 C31 1.521(6) . ?
C30 C32 1.531(7) . ?
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 C34 1.526(8) . ?
C33 C35 1.533(7) . ?
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 C38 1.526(7) . ?
C36 C37 1.538(7) . ?
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 C40 1.417(6) . ?
C39 C44 1.417(5) . ?
C40 C41 1.377(6) . ?
C40 C45 1.515(6) . ?
C41 C42 1.393(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(7) . ?
C42 C48 1.533(6) . ?
C43 C44 1.414(6) . ?
C43 H43 0.9500 . ?
C44 C51 1.515(6) . ?
C45 C46B 1.32(2) . ?
C45 C47A 1.483(11) . ?
C45 C46A 1.625(12) . ?
C45 C47B 1.77(3) . ?
C45 H45A 1.0000 . ?
C45 H45B 1.0000 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48 C49 1.525(7) . ?
C48 C50 1.534(8) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.532(6) . ?
C51 C52 1.547(6) . ?
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 C59 1.494(5) . ?
C55 C56 1.523(6) . ?
C55 C57 1.528(6) . ?
C55 C58 1.528(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.374(6) . ?
C59 C64 1.388(6) . ?
C60 C61 1.385(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.367(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.521(7) . ?
C65 C67 1.523(7) . ?
C65 C68 1.523(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Li1 O1 1.943(9) . ?
Li1 O2 1.966(8) . ?
O1 C72 1.437(6) . ?
O1 C69 1.449(5) . ?
O2 C76 1.433(5) . ?
O2 C73 1.449(6) . ?
C69 C70 1.501(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.501(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.503(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.488(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.471(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Ir2 C78 2.149(4) . ?
Ir2 C81 2.157(4) . ?
Ir2 C77 2.181(4) . ?
Ir2 C82 2.208(4) . ?
Ir2 Si12 2.3452(11) . ?
Ir2 Si9 2.4169(11) . ?
Ir2 Si8 2.6234(11) . ?
Ir2 Li2 2.880(8) . ?
Si7 Si12 2.2835(15) . ?
Si7 Si11 2.3238(15) . ?
Si7 Si8 2.3267(15) . ?
Si7 Si9 2.4082(16) . ?
Si8 Si10 2.3746(15) . ?
Si8 Si9 2.4837(16) . ?
Si8 Li2 2.605(7) . ?
Si9 Si10 2.3406(15) . ?
Si9 Si12 2.7278(15) . ?
Si10 C85 1.919(4) . ?
Si10 Si11 2.3985(14) . ?
Si11 C115 1.923(4) . ?
Si11 C100 1.928(4) . ?
Si12 C130 2.331(4) . ?
C77 C78 1.420(6) . ?
C77 C84 1.507(6) . ?
C77 H77 1.0000 . ?
C78 C79 1.529(7) . ?
C78 H78 1.0000 . ?
C79 C80 1.518(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.509(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.413(7) . ?
C81 H81 1.0000 . ?
C82 C83 1.534(6) . ?
C82 Li2 2.686(10) . ?
C82 H82 1.0000 . ?
C83 C84 1.532(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.406(5) . ?
C85 C90 1.416(6) . ?
C86 C87 1.403(5) . ?
C86 C91 1.508(6) . ?
C87 C88 1.390(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.384(6) . ?
C88 C94 1.526(5) . ?
C89 C90 1.394(5) . ?
C89 H89 0.9500 . ?
C90 C97 1.528(5) . ?
C91 C92 1.525(6) . ?
C91 C93 1.540(7) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C96 1.525(6) . ?
C94 C95 1.525(6) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C99 1.530(6) . ?
C97 C98 1.539(6) . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.409(5) . ?
C100 C105 1.418(6) . ?
C101 C102 1.387(5) . ?
C101 C106 1.527(5) . ?
C102 C103 1.377(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(6) . ?
C103 C109 1.526(6) . ?
C104 C105 1.398(6) . ?
C104 H104 0.9500 . ?
C105 C112 1.505(6) . ?
C106 C107 1.510(5) . ?
C106 C108 1.525(6) . ?
C106 H106 1.0000 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 C111 1.526(6) . ?
C109 C110 1.539(6) . ?
C109 H109 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.527(8) . ?
C112 C114 1.530(8) . ?
C112 H112 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 C120 1.415(6) . ?
C115 C116 1.427(5) . ?
C116 C117 1.399(6) . ?
C116 C121 1.514(6) . ?
C117 C118 1.377(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.392(6) . ?
C118 C124 1.523(6) . ?
C119 C120 1.405(6) . ?
C119 H119 0.9500 . ?
C120 C127 1.524(5) . ?
C121 C122 1.530(6) . ?
C121 C123 1.537(6) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 C125 1.520(7) . ?
C124 C126 1.527(7) . ?
C124 H124 1.0000 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 C129 1.531(6) . ?
C127 C128 1.534(6) . ?
C127 H127 1.0000 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 C135 1.498(5) . ?
C131 C1A2 1.513(7) . ?
C131 C1B2 1.522(8) . ?
C131 C1B4 1.530(8) . ?
C131 C1A3 1.531(7) . ?
C131 C1A4 1.541(7) . ?
C131 C1B3 1.542(8) . ?
C1A2 H1AA 0.9800 . ?
C1A2 H1AB 0.9800 . ?
C1A2 H1AC 0.9800 . ?
C1A3 H1AD 0.9800 . ?
C1A3 H1AE 0.9800 . ?
C1A3 H1AF 0.9800 . ?
C1A4 H1AG 0.9800 . ?
C1A4 H1AH 0.9800 . ?
C1A4 H1AI 0.9800 . ?
C1B2 H1BA 0.9800 . ?
C1B2 H1BB 0.9800 . ?
C1B2 H1BC 0.9800 . ?
C1B3 H1BD 0.9800 . ?
C1B3 H1BE 0.9800 . ?
C1B3 H1BF 0.9800 . ?
C1B4 H1BG 0.9800 . ?
C1B4 H1BH 0.9800 . ?
C1B4 H1BI 0.9800 . ?
C135 C136 1.369(7) . ?
C135 C140 1.382(7) . ?
C136 C137 1.413(7) . ?
C136 H136 0.9500 . ?
C137 C138 1.362(9) . ?
C137 H137 0.9500 . ?
C138 C139 1.355(9) . ?
C138 H138 0.9500 . ?
C139 C140 1.378(7) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C142 1.522(6) . ?
C141 C144 1.527(6) . ?
C141 C143 1.535(6) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
Li2 O4 1.960(9) . ?
Li2 O3 1.962(8) . ?
O3 C148 1.423(6) . ?
O3 C145 1.451(6) . ?
O4 C152 1.443(5) . ?
O4 C149 1.454(6) . ?
C145 C1A6 1.435(10) . ?
C145 C1B6 1.442(15) . ?
C145 H1A5 0.9900 . ?
C145 H1B5 0.9900 . ?
C145 H1C5 0.9900 . ?
C145 H1D5 0.9900 . ?
C1A6 C1A7 1.485(13) . ?
C1A6 H1A6 0.9900 . ?
C1A6 H1B6 0.9900 . ?
C1A7 C148 1.592(12) . ?
C1A7 H1AJ 0.9900 . ?
C1A7 H1AK 0.9900 . ?
C1B6 C1B7 1.53(2) . ?
C1B6 H1BJ 0.9900 . ?
C1B6 H1BK 0.9900 . ?
C1B7 C148 1.523(16) . ?
C1B7 H1BL 0.9900 . ?
C1B7 H1BM 0.9900 . ?
C148 H1A8 0.9900 . ?
C148 H1B8 0.9900 . ?
C148 H1C8 0.9900 . ?
C148 H1D8 0.9900 . ?
C149 C150 1.505(7) . ?
C149 H14J 0.9900 . ?
C149 H14K 0.9900 . ?
C150 C151 1.528(7) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.515(6) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?

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
C6 Ir1 C1 80.06(16) . . ?
C6 Ir1 C5 38.81(16) . . ?
C1 Ir1 C5 94.87(16) . . ?
C6 Ir1 C2 89.35(16) . . ?
C1 Ir1 C2 37.83(17) . . ?
C5 Ir1 C2 79.50(16) . . ?
C6 Ir1 Si6 90.04(12) . . ?
C1 Ir1 Si6 138.24(13) . . ?
C5 Ir1 Si6 102.40(12) . . ?
C2 Ir1 Si6 176.04(12) . . ?
C6 Ir1 Si3 141.49(13) . . ?
C1 Ir1 Si3 94.94(12) . . ?
C5 Ir1 Si3 169.87(12) . . ?
C2 Ir1 Si3 109.97(11) . . ?
Si6 Ir1 Si3 68.38(4) . . ?
C6 Ir1 Si2 151.34(12) . . ?
C1 Ir1 Si2 124.83(11) . . ?
C5 Ir1 Si2 117.39(11) . . ?
C2 Ir1 Si2 102.64(11) . . ?
Si6 Ir1 Si2 79.65(4) . . ?
Si3 Ir1 Si2 58.06(3) . . ?
C6 Ir1 Li1 112.6(2) . . ?
C1 Ir1 Li1 95.8(2) . . ?
C5 Ir1 Li1 75.6(2) . . ?
C2 Ir1 Li1 58.6(2) . . ?
Si6 Ir1 Li1 125.12(16) . . ?
Si3 Ir1 Li1 105.85(16) . . ?
Si2 Ir1 Li1 56.24(16) . . ?
Si6 Si1 Si5 146.20(6) . . ?
Si6 Si1 Si2 88.24(5) . . ?
Si5 Si1 Si2 103.25(6) . . ?
Si6 Si1 Si3 68.70(5) . . ?
Si5 Si1 Si3 88.47(5) . . ?
Si2 Si1 Si3 62.29(5) . . ?
Si1 Si2 Si4 75.38(5) . . ?
Si1 Si2 Si3 61.05(4) . . ?
Si4 Si2 Si3 56.95(4) . . ?
Si1 Si2 Li1 149.31(19) . . ?
Si4 Si2 Li1 128.61(19) . . ?
Si3 Si2 Li1 112.41(18) . . ?
Si1 Si2 Ir1 88.97(4) . . ?
Si4 Si2 Ir1 109.81(5) . . ?
Si3 Si2 Ir1 55.82(3) . . ?
Li1 Si2 Ir1 66.17(18) . . ?
Si4 Si3 Ir1 122.40(5) . . ?
Si4 Si3 Si1 74.78(5) . . ?
Ir1 Si3 Si1 92.61(4) . . ?
Si4 Si3 Si2 60.09(4) . . ?
Ir1 Si3 Si2 66.12(4) . . ?
Si1 Si3 Si2 56.66(4) . . ?
Si4 Si3 Si6 125.49(5) . . ?
Ir1 Si3 Si6 54.72(3) . . ?
Si1 Si3 Si6 52.96(4) . . ?
Si2 Si3 Si6 77.33(4) . . ?
C9 Si4 Si3 136.26(13) . . ?
C9 Si4 Si2 122.28(13) . . ?
Si3 Si4 Si2 62.97(4) . . ?
C9 Si4 Si5 127.71(13) . . ?
Si3 Si4 Si5 89.19(5) . . ?
Si2 Si4 Si5 98.55(5) . . ?
C24 Si5 C39 109.19(17) . . ?
C24 Si5 Si1 123.37(13) . . ?
C39 Si5 Si1 106.34(12) . . ?
C24 Si5 Si4 112.76(13) . . ?
C39 Si5 Si4 127.07(13) . . ?
Si1 Si5 Si4 75.48(5) . . ?
N1 Si6 N2 69.86(15) . . ?
N1 Si6 Si1 118.16(11) . . ?
N2 Si6 Si1 123.92(12) . . ?
N1 Si6 C54 34.97(14) . . ?
N2 Si6 C54 34.95(13) . . ?
Si1 Si6 C54 130.31(11) . . ?
N1 Si6 Ir1 122.96(12) . . ?
N2 Si6 Ir1 124.41(11) . . ?
Si1 Si6 Ir1 98.27(5) . . ?
C54 Si6 Ir1 131.17(10) . . ?
N1 Si6 Si3 175.62(11) . . ?
N2 Si6 Si3 114.08(11) . . ?
Si1 Si6 Si3 58.34(4) . . ?
C54 Si6 Si3 149.03(11) . . ?
Ir1 Si6 Si3 56.90(3) . . ?
C54 N1 C55 129.6(3) . . ?
C54 N1 Si6 91.8(2) . . ?
C55 N1 Si6 135.9(3) . . ?
C54 N2 C65 129.2(3) . . ?
C54 N2 Si6 91.3(2) . . ?
C65 N2 Si6 137.8(3) . . ?
C130 N3 C131 131.5(3) . . ?
C130 N3 Si12 91.5(3) . . ?
C131 N3 Si12 136.2(3) . . ?
C130 N4 C141 130.8(3) . . ?
C130 N4 Si12 91.8(3) . . ?
C141 N4 Si12 134.4(3) . . ?
C2 C1 C8 125.0(4) . . ?
C2 C1 Ir1 73.2(2) . . ?
C8 C1 Ir1 111.2(3) . . ?
C2 C1 H1 113.5 . . ?
C8 C1 H1 113.5 . . ?
Ir1 C1 H1 113.5 . . ?
C1 C2 C3 121.9(4) . . ?
C1 C2 Ir1 69.0(2) . . ?
C3 C2 Ir1 113.3(3) . . ?
C1 C2 Li1 141.2(3) . . ?
C3 C2 Li1 83.1(3) . . ?
Ir1 C2 Li1 73.9(2) . . ?
C1 C2 H2 114.8 . . ?
C3 C2 H2 114.8 . . ?
Ir1 C2 H2 114.8 . . ?
Li1 C2 H2 71.1 . . ?
C4 C3 C2 114.4(4) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3AB 108.7 . . ?
C2 C3 H3AB 108.7 . . ?
H3A C3 H3AB 107.6 . . ?
C5 C4 C3 114.0(4) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4AB 108.8 . . ?
C3 C4 H4AB 108.8 . . ?
H4A C4 H4AB 107.7 . . ?
C6 C5 C4 123.5(4) . . ?
C6 C5 Ir1 69.3(2) . . ?
C4 C5 Ir1 113.7(3) . . ?
C6 C5 H5 114.1 . . ?
C4 C5 H5 114.1 . . ?
Ir1 C5 H5 114.1 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 Ir1 71.8(2) . . ?
C7 C6 Ir1 115.0(3) . . ?
C5 C6 H6 114.1 . . ?
C7 C6 H6 114.1 . . ?
Ir1 C6 H6 114.1 . . ?
C8 C7 C6 111.9(4) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7AB 109.2 . . ?
C6 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
C7 C8 C1 113.9(4) . . ?
C7 C8 H8A 108.8 . . ?
C1 C8 H8A 108.8 . . ?
C7 C8 H8AB 108.8 . . ?
C1 C8 H8AB 108.8 . . ?
H8A C8 H8AB 107.7 . . ?
C10 C9 C14 118.2(4) . . ?
C10 C9 Si4 123.4(3) . . ?
C14 C9 Si4 118.0(3) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 C15 119.0(4) . . ?
C9 C10 C15 121.1(4) . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 C18 120.2(5) . . ?
C11 C12 C18 122.6(6) . . ?
C12 C13 C14 122.9(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C9 119.4(4) . . ?
C13 C14 C21 118.1(4) . . ?
C9 C14 C21 122.4(4) . . ?
C10 C15 C17 110.7(4) . . ?
C10 C15 C16 113.6(4) . . ?
C17 C15 C16 110.7(4) . . ?
C10 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20B C18 C19 123.3(7) . . ?
C20A C18 C19 119.6(6) . . ?
C20B C18 C12 121.5(7) . . ?
C20A C18 C12 116.6(6) . . ?
C19 C18 C12 111.9(4) . . ?
C20A C18 H18A 101.6 . . ?
C19 C18 H18A 101.6 . . ?
C12 C18 H18A 101.6 . . ?
C20B C18 H18B 96.1 . . ?
C19 C18 H18B 96.1 . . ?
C12 C18 H18B 96.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C14 C21 C22 110.8(4) . . ?
C14 C21 C23 112.8(4) . . ?
C22 C21 C23 110.7(4) . . ?
C14 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.2(3) . . ?
C25 C24 Si5 116.7(3) . . ?
C29 C24 Si5 126.0(3) . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 C30 117.0(4) . . ?
C24 C25 C30 121.9(3) . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 117.8(4) . . ?
C28 C27 C33 121.1(4) . . ?
C26 C27 C33 121.1(4) . . ?
C27 C28 C29 122.9(4) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C24 119.4(4) . . ?
C28 C29 C36 116.8(4) . . ?
C24 C29 C36 123.8(4) . . ?
C31 C30 C25 111.4(4) . . ?
C31 C30 C32 111.4(4) . . ?
C25 C30 C32 112.9(4) . . ?
C31 C30 H30 106.9 . . ?
C25 C30 H30 106.9 . . ?
C32 C30 H30 106.9 . . ?
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 . . ?
C34 C33 C27 112.5(5) . . ?
C34 C33 C35 109.7(5) . . ?
C27 C33 C35 110.7(4) . . ?
C34 C33 H33 108.0 . . ?
C27 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
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 . . ?
C29 C36 C38 112.7(4) . . ?
C29 C36 C37 112.7(4) . . ?
C38 C36 C37 109.7(4) . . ?
C29 C36 H36 107.1 . . ?
C38 C36 H36 107.1 . . ?
C37 C36 H36 107.1 . . ?
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 118.1(4) . . ?
C40 C39 Si5 114.8(3) . . ?
C44 C39 Si5 126.9(3) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 C45 116.0(4) . . ?
C39 C40 C45 123.6(4) . . ?
C40 C41 C42 122.3(4) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C43 C42 C41 117.7(4) . . ?
C43 C42 C48 120.8(4) . . ?
C41 C42 C48 121.3(4) . . ?
C42 C43 C44 122.5(4) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C39 118.9(4) . . ?
C43 C44 C51 117.1(4) . . ?
C39 C44 C51 124.0(4) . . ?
C46B C45 C40 120.7(11) . . ?
C47A C45 C40 114.5(6) . . ?
C47A C45 C46A 108.9(6) . . ?
C40 C45 C46A 108.4(5) . . ?
C46B C45 C47B 110.3(13) . . ?
C40 C45 C47B 102.6(10) . . ?
C47A C45 H45A 108.3 . . ?
C40 C45 H45A 108.3 . . ?
C46A C45 H45A 108.3 . . ?
C46B C45 H45B 107.5 . . ?
C40 C45 H45B 107.5 . . ?
C47B C45 H45B 107.5 . . ?
C45 C46A H46A 109.5 . . ?
C45 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45 C47A H47A 109.5 . . ?
C45 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C49 C48 C42 109.4(4) . . ?
C49 C48 C50 110.8(5) . . ?
C42 C48 C50 113.0(5) . . ?
C49 C48 H48 107.8 . . ?
C42 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
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 . . ?
C44 C51 C53 111.5(3) . . ?
C44 C51 C52 111.8(4) . . ?
C53 C51 C52 109.1(3) . . ?
C44 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
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 . . ?
N2 C54 N1 106.9(3) . . ?
N2 C54 C59 127.7(4) . . ?
N1 C54 C59 125.4(4) . . ?
N2 C54 Si6 53.73(19) . . ?
N1 C54 Si6 53.21(19) . . ?
C59 C54 Si6 174.2(3) . . ?
N1 C55 C56 112.6(3) . . ?
N1 C55 C57 109.3(3) . . ?
C56 C55 C57 111.1(4) . . ?
N1 C55 C58 106.0(3) . . ?
C56 C55 C58 108.6(4) . . ?
C57 C55 C58 109.0(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 120.2(4) . . ?
C60 C59 C54 121.0(4) . . ?
C64 C59 C54 118.8(4) . . ?
C59 C60 C61 119.6(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.0(5) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 119.7(4) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
N2 C65 C66 111.9(4) . . ?
N2 C65 C67 108.8(4) . . ?
C66 C65 C67 111.2(5) . . ?
N2 C65 C68 107.4(3) . . ?
C66 C65 C68 107.4(4) . . ?
C67 C65 C68 110.0(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 Li1 O2 98.4(4) . . ?
O1 Li1 C2 91.2(3) . . ?
O2 Li1 C2 147.9(4) . . ?
O1 Li1 Si2 112.3(4) . . ?
O2 Li1 Si2 109.4(3) . . ?
C2 Li1 Si2 94.7(3) . . ?
O1 Li1 Ir1 130.1(4) . . ?
O2 Li1 Ir1 131.5(4) . . ?
C2 Li1 Ir1 47.46(16) . . ?
Si2 Li1 Ir1 57.59(16) . . ?
C72 O1 C69 108.7(4) . . ?
C72 O1 Li1 129.1(4) . . ?
C69 O1 Li1 122.2(4) . . ?
C76 O2 C73 107.3(4) . . ?
C76 O2 Li1 111.1(4) . . ?
C73 O2 Li1 123.1(4) . . ?
O1 C69 C70 104.2(4) . . ?
O1 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
O1 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C71 C70 C69 102.4(4) . . ?
C71 C70 H70A 111.3 . . ?
C69 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C70 C71 C72 104.3(4) . . ?
C70 C71 H71A 110.9 . . ?
C72 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C72 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
O1 C72 C71 106.7(4) . . ?
O1 C72 H72A 110.4 . . ?
C71 C72 H72A 110.4 . . ?
O1 C72 H72B 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
O2 C73 C74 105.4(5) . . ?
O2 C73 H73A 110.7 . . ?
C74 C73 H73A 110.7 . . ?
O2 C73 H73B 110.7 . . ?
C74 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C75 C74 C73 104.2(5) . . ?
C75 C74 H74A 110.9 . . ?
C73 C74 H74A 110.9 . . ?
C75 C74 H74B 110.9 . . ?
C73 C74 H74B 110.9 . . ?
H74A C74 H74B 108.9 . . ?
C76 C75 C74 101.6(5) . . ?
C76 C75 H75A 111.5 . . ?
C74 C75 H75A 111.5 . . ?
C76 C75 H75B 111.5 . . ?
C74 C75 H75B 111.5 . . ?
H75A C75 H75B 109.3 . . ?
O2 C76 C75 105.8(5) . . ?
O2 C76 H76A 110.6 . . ?
C75 C76 H76A 110.6 . . ?
O2 C76 H76B 110.6 . . ?
C75 C76 H76B 110.6 . . ?
H76A C76 H76B 108.7 . . ?
C78 Ir2 C81 80.18(18) . . ?
C78 Ir2 C77 38.28(17) . . ?
C81 Ir2 C77 95.29(17) . . ?
C78 Ir2 C82 89.12(18) . . ?
C81 Ir2 C82 37.76(19) . . ?
C77 Ir2 C82 79.98(17) . . ?
C78 Ir2 Si12 92.28(13) . . ?
C81 Ir2 Si12 139.43(15) . . ?
C77 Ir2 Si12 103.09(12) . . ?
C82 Ir2 Si12 176.48(13) . . ?
C78 Ir2 Si9 141.18(14) . . ?
C81 Ir2 Si9 91.38(13) . . ?
C77 Ir2 Si9 172.76(12) . . ?
C82 Ir2 Si9 107.11(12) . . ?
Si12 Ir2 Si9 69.88(4) . . ?
C78 Ir2 Si8 152.95(13) . . ?
C81 Ir2 Si8 123.14(14) . . ?
C77 Ir2 Si8 118.91(12) . . ?
C82 Ir2 Si8 101.82(13) . . ?
Si12 Ir2 Si8 78.29(4) . . ?
Si9 Ir2 Si8 58.88(4) . . ?
C78 Ir2 Li2 110.5(2) . . ?
C81 Ir2 Li2 99.5(2) . . ?
C77 Ir2 Li2 73.5(2) . . ?
C82 Ir2 Li2 62.1(2) . . ?
Si12 Ir2 Li2 120.26(15) . . ?
Si9 Ir2 Li2 108.22(16) . . ?
Si8 Ir2 Li2 56.28(16) . . ?
Si12 Si7 Si11 153.53(7) . . ?
Si12 Si7 Si8 85.99(5) . . ?
Si11 Si7 Si8 101.91(5) . . ?
Si12 Si7 Si9 71.04(5) . . ?
Si11 Si7 Si9 89.82(5) . . ?
Si8 Si7 Si9 63.25(5) . . ?
Si7 Si8 Si10 75.61(5) . . ?
Si7 Si8 Si9 59.98(5) . . ?
Si10 Si8 Si9 57.55(4) . . ?
Si7 Si8 Li2 149.11(19) . . ?
Si10 Si8 Li2 130.18(18) . . ?
Si9 Si8 Li2 115.30(19) . . ?
Si7 Si8 Ir2 89.72(5) . . ?
Si10 Si8 Ir2 110.29(5) . . ?
Si9 Si8 Ir2 56.41(4) . . ?
Li2 Si8 Ir2 66.84(19) . . ?
Si10 Si9 Si7 74.71(5) . . ?
Si10 Si9 Ir2 119.21(5) . . ?
Si7 Si9 Ir2 92.93(5) . . ?
Si10 Si9 Si8 58.88(4) . . ?
Si7 Si9 Si8 56.78(4) . . ?
Ir2 Si9 Si8 64.71(4) . . ?
Si10 Si9 Si12 123.06(6) . . ?
Si7 Si9 Si12 52.35(4) . . ?
Ir2 Si9 Si12 53.83(3) . . ?
Si8 Si9 Si12 74.05(5) . . ?
C85 Si10 Si9 138.05(13) . . ?
C85 Si10 Si8 124.63(13) . . ?
Si9 Si10 Si8 63.57(5) . . ?
C85 Si10 Si11 124.48(12) . . ?
Si9 Si10 Si11 89.66(5) . . ?
Si8 Si10 Si11 98.35(5) . . ?
C115 Si11 C100 109.03(17) . . ?
C115 Si11 Si7 105.71(12) . . ?
C100 Si11 Si7 124.00(13) . . ?
C115 Si11 Si10 127.49(13) . . ?
C100 Si11 Si10 112.85(12) . . ?
Si7 Si11 Si10 75.20(5) . . ?
N3 Si12 N4 69.58(15) . . ?
N3 Si12 Si7 119.61(12) . . ?
N4 Si12 Si7 114.52(12) . . ?
N3 Si12 C130 34.97(15) . . ?
N4 Si12 C130 34.62(14) . . ?
Si7 Si12 C130 122.95(11) . . ?
N3 Si12 Ir2 128.33(12) . . ?
N4 Si12 Ir2 126.95(11) . . ?
Si7 Si12 Ir2 98.16(5) . . ?
C130 Si12 Ir2 138.68(11) . . ?
N3 Si12 Si9 116.06(12) . . ?
N4 Si12 Si9 170.78(12) . . ?
Si7 Si12 Si9 56.61(4) . . ?
C130 Si12 Si9 150.29(12) . . ?
Ir2 Si12 Si9 56.30(3) . . ?
C78 C77 C84 122.0(4) . . ?
C78 C77 Ir2 69.7(2) . . ?
C84 C77 Ir2 113.6(3) . . ?
C78 C77 H77 114.6 . . ?
C84 C77 H77 114.6 . . ?
Ir2 C77 H77 114.6 . . ?
C77 C78 C79 121.3(5) . . ?
C77 C78 Ir2 72.0(2) . . ?
C79 C78 Ir2 114.1(3) . . ?
C77 C78 H78 114.2 . . ?
C79 C78 H78 114.2 . . ?
Ir2 C78 H78 114.2 . . ?
C80 C79 C78 113.0(4) . . ?
C80 C79 H79A 109.0 . . ?
C78 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C81 C80 C79 112.7(4) . . ?
C81 C80 H80A 109.1 . . ?
C79 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C79 C80 H80B 109.1 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 C80 124.6(5) . . ?
C82 C81 Ir2 73.1(3) . . ?
C80 C81 Ir2 112.3(3) . . ?
C82 C81 H81 113.4 . . ?
C80 C81 H81 113.4 . . ?
Ir2 C81 H81 113.4 . . ?
C81 C82 C83 121.0(4) . . ?
C81 C82 Ir2 69.2(3) . . ?
C83 C82 Ir2 113.4(3) . . ?
C81 C82 Li2 139.5(3) . . ?
C83 C82 Li2 82.8(3) . . ?
Ir2 C82 Li2 71.3(2) . . ?
C81 C82 H82 115.1 . . ?
C83 C82 H82 115.1 . . ?
Ir2 C82 H82 115.1 . . ?
Li2 C82 H82 74.7 . . ?
C84 C83 C82 113.9(4) . . ?
C84 C83 H83A 108.8 . . ?
C82 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C77 C84 C83 114.1(4) . . ?
C77 C84 H84A 108.7 . . ?
C83 C84 H84A 108.7 . . ?
C77 C84 H84B 108.7 . . ?
C83 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C86 C85 C90 118.5(3) . . ?
C86 C85 Si10 122.5(3) . . ?
C90 C85 Si10 119.0(3) . . ?
C87 C86 C85 119.6(4) . . ?
C87 C86 C91 118.8(4) . . ?
C85 C86 C91 121.5(3) . . ?
C88 C87 C86 122.0(4) . . ?
C88 C87 H87 119.0 . . ?
C86 C87 H87 119.0 . . ?
C89 C88 C87 117.9(4) . . ?
C89 C88 C94 121.4(4) . . ?
C87 C88 C94 120.6(4) . . ?
C88 C89 C90 122.1(4) . . ?
C88 C89 H89 118.9 . . ?
C90 C89 H89 118.9 . . ?
C89 C90 C85 119.9(4) . . ?
C89 C90 C97 117.2(4) . . ?
C85 C90 C97 122.9(3) . . ?
C86 C91 C92 114.9(4) . . ?
C86 C91 C93 111.2(4) . . ?
C92 C91 C93 110.4(4) . . ?
C86 C91 H91 106.6 . . ?
C92 C91 H91 106.6 . . ?
C93 C91 H91 106.6 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C96 C94 C95 110.9(4) . . ?
C96 C94 C88 109.9(4) . . ?
C95 C94 C88 112.9(3) . . ?
C96 C94 H94 107.6 . . ?
C95 C94 H94 107.6 . . ?
C88 C94 H94 107.6 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C90 C97 C99 110.1(3) . . ?
C90 C97 C98 113.2(3) . . ?
C99 C97 C98 110.7(4) . . ?
C90 C97 H97 107.5 . . ?
C99 C97 H97 107.5 . . ?
C98 C97 H97 107.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 C105 118.0(4) . . ?
C101 C100 Si11 117.7(3) . . ?
C105 C100 Si11 124.3(3) . . ?
C102 C101 C100 120.1(4) . . ?
C102 C101 C106 117.3(3) . . ?
C100 C101 C106 122.6(3) . . ?
C103 C102 C101 122.6(4) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C102 C103 C104 117.6(4) . . ?
C102 C103 C109 121.1(4) . . ?
C104 C103 C109 121.3(4) . . ?
C103 C104 C105 122.1(4) . . ?
C103 C104 H104 118.9 . . ?
C105 C104 H104 118.9 . . ?
C104 C105 C100 119.5(4) . . ?
C104 C105 C112 117.3(4) . . ?
C100 C105 C112 123.2(4) . . ?
C107 C106 C108 111.4(4) . . ?
C107 C106 C101 112.5(3) . . ?
C108 C106 C101 110.8(3) . . ?
C107 C106 H106 107.3 . . ?
C108 C106 H106 107.3 . . ?
C101 C106 H106 107.3 . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C111 C109 C103 111.1(4) . . ?
C111 C109 C110 110.7(4) . . ?
C103 C109 C110 111.3(3) . . ?
C111 C109 H109 107.9 . . ?
C103 C109 H109 107.9 . . ?
C110 C109 H109 107.9 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C105 C112 C113 114.0(5) . . ?
C105 C112 C114 113.1(5) . . ?
C113 C112 C114 107.9(4) . . ?
C105 C112 H112 107.2 . . ?
C113 C112 H112 107.2 . . ?
C114 C112 H112 107.2 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C120 C115 C116 117.4(4) . . ?
C120 C115 Si11 126.7(3) . . ?
C116 C115 Si11 115.4(3) . . ?
C117 C116 C115 120.0(4) . . ?
C117 C116 C121 116.3(4) . . ?
C115 C116 C121 123.7(4) . . ?
C118 C117 C116 122.7(4) . . ?
C118 C117 H117 118.7 . . ?
C116 C117 H117 118.7 . . ?
C117 C118 C119 117.6(4) . . ?
C117 C118 C124 122.0(4) . . ?
C119 C118 C124 120.1(4) . . ?
C118 C119 C120 122.2(4) . . ?
C118 C119 H119 118.9 . . ?
C120 C119 H119 118.9 . . ?
C119 C120 C115 120.0(4) . . ?
C119 C120 C127 116.0(4) . . ?
C115 C120 C127 123.9(4) . . ?
C116 C121 C122 111.5(4) . . ?
C116 C121 C123 111.9(4) . . ?
C122 C121 C123 112.1(4) . . ?
C116 C121 H121 107.0 . . ?
C122 C121 H121 107.0 . . ?
C123 C121 H121 107.0 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C125 C124 C118 113.1(4) . . ?
C125 C124 C126 110.8(4) . . ?
C118 C124 C126 109.0(4) . . ?
C125 C124 H124 107.9 . . ?
C118 C124 H124 107.9 . . ?
C126 C124 H124 107.9 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C120 C127 C129 111.6(3) . . ?
C120 C127 C128 111.8(3) . . ?
C129 C127 C128 109.9(3) . . ?
C120 C127 H127 107.8 . . ?
C129 C127 H127 107.8 . . ?
C128 C127 H127 107.8 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C127 C129 H12P 109.5 . . ?
C127 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C127 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
N4 C130 N3 107.1(3) . . ?
N4 C130 C135 124.4(4) . . ?
N3 C130 C135 128.5(4) . . ?
N4 C130 Si12 53.56(19) . . ?
N3 C130 Si12 53.6(2) . . ?
C135 C130 Si12 177.4(3) . . ?
N3 C131 C1A2 115.1(5) . . ?
N3 C131 C1B2 111.1(12) . . ?
N3 C131 C1B4 110.7(8) . . ?
C1B2 C131 C1B4 119.9(13) . . ?
N3 C131 C1A3 106.4(6) . . ?
C1A2 C131 C1A3 108.3(8) . . ?
N3 C131 C1A4 107.0(5) . . ?
C1A2 C131 C1A4 111.0(7) . . ?
C1A3 C131 C1A4 108.9(7) . . ?
N3 C131 C1B3 104.5(8) . . ?
C1B2 C131 C1B3 105.0(13) . . ?
C1B4 C131 C1B3 104.1(12) . . ?
C131 C1A2 H1AA 109.5 . . ?
C131 C1A2 H1AB 109.5 . . ?
H1AA C1A2 H1AB 109.5 . . ?
C131 C1A2 H1AC 109.5 . . ?
H1AA C1A2 H1AC 109.5 . . ?
H1AB C1A2 H1AC 109.5 . . ?
C131 C1A3 H1AD 109.5 . . ?
C131 C1A3 H1AE 109.5 . . ?
H1AD C1A3 H1AE 109.5 . . ?
C131 C1A3 H1AF 109.5 . . ?
H1AD C1A3 H1AF 109.5 . . ?
H1AE C1A3 H1AF 109.5 . . ?
C131 C1A4 H1AG 109.5 . . ?
C131 C1A4 H1AH 109.5 . . ?
H1AG C1A4 H1AH 109.5 . . ?
C131 C1A4 H1AI 109.5 . . ?
H1AG C1A4 H1AI 109.5 . . ?
H1AH C1A4 H1AI 109.5 . . ?
C131 C1B2 H1BA 109.5 . . ?
C131 C1B2 H1BB 109.5 . . ?
H1BA C1B2 H1BB 109.5 . . ?
C131 C1B2 H1BC 109.5 . . ?
H1BA C1B2 H1BC 109.5 . . ?
H1BB C1B2 H1BC 109.5 . . ?
C131 C1B3 H1BD 109.5 . . ?
C131 C1B3 H1BE 109.5 . . ?
H1BD C1B3 H1BE 109.5 . . ?
C131 C1B3 H1BF 109.5 . . ?
H1BD C1B3 H1BF 109.5 . . ?
H1BE C1B3 H1BF 109.5 . . ?
C131 C1B4 H1BG 109.5 . . ?
C131 C1B4 H1BH 109.5 . . ?
H1BG C1B4 H1BH 109.5 . . ?
C131 C1B4 H1BI 109.5 . . ?
H1BG C1B4 H1BI 109.5 . . ?
H1BH C1B4 H1BI 109.5 . . ?
C136 C135 C140 120.1(5) . . ?
C136 C135 C130 121.1(4) . . ?
C140 C135 C130 118.5(4) . . ?
C135 C136 C137 117.6(6) . . ?
C135 C136 H136 121.2 . . ?
C137 C136 H136 121.2 . . ?
C138 C137 C136 120.7(6) . . ?
C138 C137 H137 119.7 . . ?
C136 C137 H137 119.7 . . ?
C139 C138 C137 121.6(5) . . ?
C139 C138 H138 119.2 . . ?
C137 C138 H138 119.2 . . ?
C138 C139 C140 118.1(6) . . ?
C138 C139 H139 121.0 . . ?
C140 C139 H139 121.0 . . ?
C139 C140 C135 121.8(6) . . ?
C139 C140 H140 119.1 . . ?
C135 C140 H140 119.1 . . ?
N4 C141 C142 111.0(3) . . ?
N4 C141 C144 106.0(3) . . ?
C142 C141 C144 108.3(4) . . ?
N4 C141 C143 111.1(4) . . ?
C142 C141 C143 111.2(3) . . ?
C144 C141 C143 109.1(4) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
O4 Li2 O3 97.6(4) . . ?
O4 Li2 Si8 112.7(3) . . ?
O3 Li2 Si8 109.9(3) . . ?
O4 Li2 C82 151.1(4) . . ?
O3 Li2 C82 89.9(3) . . ?
Si8 Li2 C82 90.5(3) . . ?
O4 Li2 Ir2 133.4(4) . . ?
O3 Li2 Ir2 129.0(4) . . ?
Si8 Li2 Ir2 56.88(16) . . ?
C82 Li2 Ir2 46.58(17) . . ?
C148 O3 C145 107.1(4) . . ?
C148 O3 Li2 127.7(4) . . ?
C145 O3 Li2 125.1(4) . . ?
C152 O4 C149 107.8(3) . . ?
C152 O4 Li2 126.9(4) . . ?
C149 O4 Li2 113.1(4) . . ?
C1A6 C145 O3 109.3(6) . . ?
C1B6 C145 O3 100.5(7) . . ?
C1A6 C145 H1A5 109.8 . . ?
O3 C145 H1A5 109.8 . . ?
C1A6 C145 H1B5 109.8 . . ?
O3 C145 H1B5 109.8 . . ?
H1A5 C145 H1B5 108.3 . . ?
C1B6 C145 H1C5 111.7 . . ?
O3 C145 H1C5 111.7 . . ?
C1B6 C145 H1D5 111.7 . . ?
O3 C145 H1D5 111.7 . . ?
H1C5 C145 H1D5 109.4 . . ?
C145 C1A6 C1A7 104.1(7) . . ?
C145 C1A6 H1A6 110.9 . . ?
C1A7 C1A6 H1A6 110.9 . . ?
C145 C1A6 H1B6 110.9 . . ?
C1A7 C1A6 H1B6 110.9 . . ?
H1A6 C1A6 H1B6 108.9 . . ?
C1A6 C1A7 C148 103.9(8) . . ?
C1A6 C1A7 H1AJ 111.0 . . ?
C148 C1A7 H1AJ 111.0 . . ?
C1A6 C1A7 H1AK 111.0 . . ?
C148 C1A7 H1AK 111.0 . . ?
H1AJ C1A7 H1AK 109.0 . . ?
C145 C1B6 C1B7 108.2(12) . . ?
C145 C1B6 H1BJ 110.1 . . ?
C1B7 C1B6 H1BJ 110.1 . . ?
C145 C1B6 H1BK 110.1 . . ?
C1B7 C1B6 H1BK 110.1 . . ?
H1BJ C1B6 H1BK 108.4 . . ?
C148 C1B7 C1B6 102.2(11) . . ?
C148 C1B7 H1BL 111.3 . . ?
C1B6 C1B7 H1BL 111.3 . . ?
C148 C1B7 H1BM 111.3 . . ?
C1B6 C1B7 H1BM 111.3 . . ?
H1BL C1B7 H1BM 109.2 . . ?
O3 C148 C1B7 102.4(7) . . ?
O3 C148 C1A7 98.0(5) . . ?
O3 C148 H1A8 112.2 . . ?
C1A7 C148 H1A8 112.2 . . ?
O3 C148 H1B8 112.2 . . ?
C1A7 C148 H1B8 112.2 . . ?
H1A8 C148 H1B8 109.8 . . ?
O3 C148 H1C8 111.3 . . ?
C1B7 C148 H1C8 111.3 . . ?
O3 C148 H1D8 111.3 . . ?
C1B7 C148 H1D8 111.3 . . ?
H1C8 C148 H1D8 109.2 . . ?
O4 C149 C150 104.5(4) . . ?
O4 C149 H14J 110.8 . . ?
C150 C149 H14J 110.8 . . ?
O4 C149 H14K 110.8 . . ?
C150 C149 H14K 110.8 . . ?
H14J C149 H14K 108.9 . . ?
C149 C150 C151 101.9(4) . . ?
C149 C150 H15A 111.4 . . ?
C151 C150 H15A 111.4 . . ?
C149 C150 H15B 111.4 . . ?
C151 C150 H15B 111.4 . . ?
H15A C150 H15B 109.3 . . ?
C152 C151 C150 103.1(4) . . ?
C152 C151 H15C 111.1 . . ?
C150 C151 H15C 111.1 . . ?
C152 C151 H15D 111.1 . . ?
C150 C151 H15D 111.1 . . ?
H15C C151 H15D 109.1 . . ?
O4 C152 C151 107.7(4) . . ?
O4 C152 H15E 110.2 . . ?
C151 C152 H15E 110.2 . . ?
O4 C152 H15F 110.2 . . ?
C151 C152 H15F 110.2 . . ?
H15E C152 H15F 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si6 N1 C54 2.4(2) . . . . ?
Si1 Si6 N1 C54 121.0(2) . . . . ?
Ir1 Si6 N1 C54 -116.2(2) . . . . ?
N2 Si6 N1 C55 -159.3(4) . . . . ?
Si1 Si6 N1 C55 -40.8(4) . . . . ?
C54 Si6 N1 C55 -161.8(5) . . . . ?
Ir1 Si6 N1 C55 82.0(4) . . . . ?
N1 Si6 N2 C54 -2.4(2) . . . . ?
Si1 Si6 N2 C54 -113.5(2) . . . . ?
Ir1 Si6 N2 C54 114.4(2) . . . . ?
Si3 Si6 N2 C54 179.6(2) . . . . ?
N1 Si6 N2 C65 -167.6(4) . . . . ?
Si1 Si6 N2 C65 81.4(4) . . . . ?
C54 Si6 N2 C65 -165.1(5) . . . . ?
Ir1 Si6 N2 C65 -50.8(4) . . . . ?
Si3 Si6 N2 C65 14.5(4) . . . . ?
C8 C1 C2 C3 0.7(7) . . . . ?
Ir1 C1 C2 C3 105.1(4) . . . . ?
C8 C1 C2 Ir1 -104.4(4) . . . . ?
C8 C1 C2 Li1 -122.6(6) . . . . ?
Ir1 C1 C2 Li1 -18.2(5) . . . . ?
C1 C2 C3 C4 -86.9(5) . . . . ?
Ir1 C2 C3 C4 -7.9(5) . . . . ?
Li1 C2 C3 C4 61.2(4) . . . . ?
C2 C3 C4 C5 21.9(6) . . . . ?
C3 C4 C5 C6 54.4(6) . . . . ?
C3 C4 C5 Ir1 -25.7(5) . . . . ?
C4 C5 C6 C7 3.4(6) . . . . ?
Ir1 C5 C6 C7 108.8(4) . . . . ?
C4 C5 C6 Ir1 -105.4(4) . . . . ?
C5 C6 C7 C8 -92.9(5) . . . . ?
Ir1 C6 C7 C8 -9.8(6) . . . . ?
C6 C7 C8 C1 27.0(6) . . . . ?
C2 C1 C8 C7 52.2(7) . . . . ?
Ir1 C1 C8 C7 -31.5(6) . . . . ?
C14 C9 C10 C11 0.1(6) . . . . ?
Si4 C9 C10 C11 -172.5(3) . . . . ?
C14 C9 C10 C15 179.9(4) . . . . ?
Si4 C9 C10 C15 7.3(6) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C15 C10 C11 C12 -179.4(4) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C18 177.1(5) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C18 C12 C13 C14 -177.3(4) . . . . ?
C12 C13 C14 C9 -0.1(7) . . . . ?
C12 C13 C14 C21 178.0(4) . . . . ?
C10 C9 C14 C13 -0.2(6) . . . . ?
Si4 C9 C14 C13 172.8(3) . . . . ?
C10 C9 C14 C21 -178.2(4) . . . . ?
Si4 C9 C14 C21 -5.2(5) . . . . ?
C11 C10 C15 C17 80.5(5) . . . . ?
C9 C10 C15 C17 -99.2(5) . . . . ?
C11 C10 C15 C16 -44.7(6) . . . . ?
C9 C10 C15 C16 135.5(4) . . . . ?
C13 C12 C18 C20B -72.6(10) . . . . ?
C11 C12 C18 C20B 109.7(10) . . . . ?
C13 C12 C18 C20A -129.8(7) . . . . ?
C11 C12 C18 C20A 52.5(9) . . . . ?
C13 C12 C18 C19 87.4(7) . . . . ?
C11 C12 C18 C19 -90.3(7) . . . . ?
C13 C14 C21 C22 -65.9(5) . . . . ?
C9 C14 C21 C22 112.1(4) . . . . ?
C13 C14 C21 C23 58.8(5) . . . . ?
C9 C14 C21 C23 -123.2(4) . . . . ?
C29 C24 C25 C26 0.7(6) . . . . ?
Si5 C24 C25 C26 -176.1(3) . . . . ?
C29 C24 C25 C30 -178.7(4) . . . . ?
Si5 C24 C25 C30 4.5(5) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C30 C25 C26 C27 179.4(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C26 C27 C33 178.2(4) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C33 C27 C28 C29 -178.6(4) . . . . ?
C27 C28 C29 C24 0.8(7) . . . . ?
C27 C28 C29 C36 179.8(4) . . . . ?
C25 C24 C29 C28 -1.1(6) . . . . ?
Si5 C24 C29 C28 175.4(3) . . . . ?
C25 C24 C29 C36 180.0(4) . . . . ?
Si5 C24 C29 C36 -3.6(6) . . . . ?
C26 C25 C30 C31 -60.3(5) . . . . ?
C24 C25 C30 C31 119.1(5) . . . . ?
C26 C25 C30 C32 66.0(5) . . . . ?
C24 C25 C30 C32 -114.6(5) . . . . ?
C28 C27 C33 C34 -55.9(7) . . . . ?
C26 C27 C33 C34 125.6(6) . . . . ?
C28 C27 C33 C35 67.2(6) . . . . ?
C26 C27 C33 C35 -111.4(5) . . . . ?
C28 C29 C36 C38 -68.4(5) . . . . ?
C24 C29 C36 C38 110.6(5) . . . . ?
C28 C29 C36 C37 56.4(6) . . . . ?
C24 C29 C36 C37 -124.6(5) . . . . ?
C44 C39 C40 C41 1.5(6) . . . . ?
Si5 C39 C40 C41 -172.9(4) . . . . ?
C44 C39 C40 C45 179.9(4) . . . . ?
Si5 C39 C40 C45 5.4(6) . . . . ?
C39 C40 C41 C42 1.5(7) . . . . ?
C45 C40 C41 C42 -176.9(4) . . . . ?
C40 C41 C42 C43 -3.3(7) . . . . ?
C40 C41 C42 C48 172.8(5) . . . . ?
C41 C42 C43 C44 2.1(7) . . . . ?
C48 C42 C43 C44 -174.0(4) . . . . ?
C42 C43 C44 C39 0.9(6) . . . . ?
C42 C43 C44 C51 -179.2(4) . . . . ?
C40 C39 C44 C43 -2.7(6) . . . . ?
Si5 C39 C44 C43 171.0(3) . . . . ?
C40 C39 C44 C51 177.4(4) . . . . ?
Si5 C39 C44 C51 -8.9(6) . . . . ?
C41 C40 C45 C46B 41.9(16) . . . . ?
C39 C40 C45 C46B -136.6(15) . . . . ?
C41 C40 C45 C47A -57.1(9) . . . . ?
C39 C40 C45 C47A 124.5(8) . . . . ?
C41 C40 C45 C46A 64.7(6) . . . . ?
C39 C40 C45 C46A -113.7(6) . . . . ?
C41 C40 C45 C47B -81.2(10) . . . . ?
C39 C40 C45 C47B 100.4(10) . . . . ?
C43 C42 C48 C49 96.2(6) . . . . ?
C41 C42 C48 C49 -79.8(7) . . . . ?
C43 C42 C48 C50 -139.8(5) . . . . ?
C41 C42 C48 C50 44.2(6) . . . . ?
C43 C44 C51 C53 -63.6(5) . . . . ?
C39 C44 C51 C53 116.3(4) . . . . ?
C43 C44 C51 C52 58.8(5) . . . . ?
C39 C44 C51 C52 -121.3(4) . . . . ?
C65 N2 C54 N1 170.5(4) . . . . ?
Si6 N2 C54 N1 3.3(3) . . . . ?
C65 N2 C54 C59 -5.8(7) . . . . ?
Si6 N2 C54 C59 -172.9(4) . . . . ?
C65 N2 C54 Si6 167.1(5) . . . . ?
C55 N1 C54 N2 160.2(4) . . . . ?
Si6 N1 C54 N2 -3.4(3) . . . . ?
C55 N1 C54 C59 -23.4(6) . . . . ?
Si6 N1 C54 C59 173.0(4) . . . . ?
C55 N1 C54 Si6 163.6(5) . . . . ?
C54 N1 C55 C56 58.3(6) . . . . ?
Si6 N1 C55 C56 -145.6(4) . . . . ?
C54 N1 C55 C57 -65.6(5) . . . . ?
Si6 N1 C55 C57 90.4(5) . . . . ?
C54 N1 C55 C58 177.0(4) . . . . ?
Si6 N1 C55 C58 -27.0(5) . . . . ?
N2 C54 C59 C60 -89.7(6) . . . . ?
N1 C54 C59 C60 94.6(5) . . . . ?
N2 C54 C59 C64 91.5(5) . . . . ?
N1 C54 C59 C64 -84.1(5) . . . . ?
C64 C59 C60 C61 1.5(7) . . . . ?
C54 C59 C60 C61 -177.2(4) . . . . ?
C59 C60 C61 C62 -0.8(8) . . . . ?
C60 C61 C62 C63 -0.5(8) . . . . ?
C61 C62 C63 C64 1.0(8) . . . . ?
C60 C59 C64 C63 -0.9(7) . . . . ?
C54 C59 C64 C63 177.8(4) . . . . ?
C62 C63 C64 C59 -0.3(7) . . . . ?
C54 N2 C65 C66 48.3(6) . . . . ?
Si6 N2 C65 C66 -151.0(4) . . . . ?
C54 N2 C65 C67 -75.0(6) . . . . ?
Si6 N2 C65 C67 85.7(5) . . . . ?
C54 N2 C65 C68 166.0(4) . . . . ?
Si6 N2 C65 C68 -33.4(6) . . . . ?
C72 O1 C69 C70 -26.8(6) . . . . ?
Li1 O1 C69 C70 152.9(4) . . . . ?
O1 C69 C70 C71 36.6(5) . . . . ?
C69 C70 C71 C72 -32.8(6) . . . . ?
C69 O1 C72 C71 5.9(6) . . . . ?
Li1 O1 C72 C71 -173.9(5) . . . . ?
C70 C71 C72 O1 17.4(7) . . . . ?
C76 O2 C73 C74 7.7(6) . . . . ?
Li1 O2 C73 C74 -123.0(5) . . . . ?
O2 C73 C74 C75 16.9(6) . . . . ?
C73 C74 C75 C76 -34.1(6) . . . . ?
C73 O2 C76 C75 -30.2(5) . . . . ?
Li1 O2 C76 C75 107.0(5) . . . . ?
C74 C75 C76 O2 40.0(5) . . . . ?
C130 N3 Si12 N4 1.1(2) . . . . ?
C131 N3 Si12 N4 -168.6(4) . . . . ?
C130 N3 Si12 Si7 -106.2(2) . . . . ?
C131 N3 Si12 Si7 84.1(4) . . . . ?
C131 N3 Si12 C130 -169.7(6) . . . . ?
C130 N3 Si12 Ir2 122.7(2) . . . . ?
C131 N3 Si12 Ir2 -47.0(5) . . . . ?
C130 N3 Si12 Si9 -170.9(2) . . . . ?
C131 N3 Si12 Si9 19.4(5) . . . . ?
C130 N4 Si12 N3 -1.1(2) . . . . ?
C141 N4 Si12 N3 -162.2(4) . . . . ?
C130 N4 Si12 Si7 113.0(2) . . . . ?
C141 N4 Si12 Si7 -48.0(4) . . . . ?
C141 N4 Si12 C130 -161.1(5) . . . . ?
C130 N4 Si12 Ir2 -124.4(2) . . . . ?
C141 N4 Si12 Ir2 74.5(4) . . . . ?
C84 C77 C78 C79 2.0(6) . . . . ?
Ir2 C77 C78 C79 107.8(4) . . . . ?
C84 C77 C78 Ir2 -105.8(4) . . . . ?
C77 C78 C79 C80 -93.1(6) . . . . ?
Ir2 C78 C79 C80 -10.2(6) . . . . ?
C78 C79 C80 C81 26.8(7) . . . . ?
C79 C80 C81 C82 53.2(7) . . . . ?
C79 C80 C81 Ir2 -31.1(6) . . . . ?
C80 C81 C82 C83 -0.3(7) . . . . ?
Ir2 C81 C82 C83 105.5(4) . . . . ?
C80 C81 C82 Ir2 -105.8(5) . . . . ?
C80 C81 C82 Li2 -118.8(6) . . . . ?
Ir2 C81 C82 Li2 -13.0(5) . . . . ?
C81 C82 C83 C84 -88.0(6) . . . . ?
Ir2 C82 C83 C84 -9.1(6) . . . . ?
Li2 C82 C83 C84 56.9(5) . . . . ?
C78 C77 C84 C83 54.6(6) . . . . ?
Ir2 C77 C84 C83 -25.4(5) . . . . ?
C82 C83 C84 C77 22.5(7) . . . . ?
C90 C85 C86 C87 0.4(6) . . . . ?
Si10 C85 C86 C87 -176.5(3) . . . . ?
C90 C85 C86 C91 177.8(4) . . . . ?
Si10 C85 C86 C91 1.0(5) . . . . ?
C85 C86 C87 C88 -0.3(6) . . . . ?
C91 C86 C87 C88 -177.9(4) . . . . ?
C86 C87 C88 C89 0.7(6) . . . . ?
C86 C87 C88 C94 176.5(4) . . . . ?
C87 C88 C89 C90 -1.2(6) . . . . ?
C94 C88 C89 C90 -177.0(4) . . . . ?
C88 C89 C90 C85 1.3(6) . . . . ?
C88 C89 C90 C97 178.3(4) . . . . ?
C86 C85 C90 C89 -0.8(6) . . . . ?
Si10 C85 C90 C89 176.1(3) . . . . ?
C86 C85 C90 C97 -177.7(4) . . . . ?
Si10 C85 C90 C97 -0.7(5) . . . . ?
C87 C86 C91 C92 -41.0(6) . . . . ?
C85 C86 C91 C92 141.5(4) . . . . ?
C87 C86 C91 C93 85.4(5) . . . . ?
C85 C86 C91 C93 -92.1(5) . . . . ?
C89 C88 C94 C96 79.8(5) . . . . ?
C87 C88 C94 C96 -95.8(5) . . . . ?
C89 C88 C94 C95 -44.6(6) . . . . ?
C87 C88 C94 C95 139.8(4) . . . . ?
C89 C90 C97 C99 -71.8(5) . . . . ?
C85 C90 C97 C99 105.1(4) . . . . ?
C89 C90 C97 C98 52.7(5) . . . . ?
C85 C90 C97 C98 -130.4(4) . . . . ?
C105 C100 C101 C102 -2.4(5) . . . . ?
Si11 C100 C101 C102 179.7(3) . . . . ?
C105 C100 C101 C106 175.4(3) . . . . ?
Si11 C100 C101 C106 -2.5(5) . . . . ?
C100 C101 C102 C103 -0.2(6) . . . . ?
C106 C101 C102 C103 -178.1(3) . . . . ?
C101 C102 C103 C104 1.5(6) . . . . ?
C101 C102 C103 C109 -179.5(4) . . . . ?
C102 C103 C104 C105 0.0(6) . . . . ?
C109 C103 C104 C105 -179.1(4) . . . . ?
C103 C104 C105 C100 -2.6(6) . . . . ?
C103 C104 C105 C112 177.1(4) . . . . ?
C101 C100 C105 C104 3.7(6) . . . . ?
Si11 C100 C105 C104 -178.5(3) . . . . ?
C101 C100 C105 C112 -176.0(4) . . . . ?
Si11 C100 C105 C112 1.8(6) . . . . ?
C102 C101 C106 C107 66.0(4) . . . . ?
C100 C101 C106 C107 -111.8(4) . . . . ?
C102 C101 C106 C108 -59.4(5) . . . . ?
C100 C101 C106 C108 122.8(4) . . . . ?
C102 C103 C109 C111 -120.1(4) . . . . ?
C104 C103 C109 C111 59.0(5) . . . . ?
C102 C103 C109 C110 116.1(4) . . . . ?
C104 C103 C109 C110 -64.9(5) . . . . ?
C104 C105 C112 C113 66.7(6) . . . . ?
C100 C105 C112 C113 -113.6(5) . . . . ?
C104 C105 C112 C114 -57.1(6) . . . . ?
C100 C105 C112 C114 122.7(5) . . . . ?
C120 C115 C116 C117 3.6(6) . . . . ?
Si11 C115 C116 C117 -169.6(3) . . . . ?
C120 C115 C116 C121 -178.2(4) . . . . ?
Si11 C115 C116 C121 8.6(5) . . . . ?
C115 C116 C117 C118 -0.8(7) . . . . ?
C121 C116 C117 C118 -179.1(4) . . . . ?
C116 C117 C118 C119 -1.6(7) . . . . ?
C116 C117 C118 C124 171.4(4) . . . . ?
C117 C118 C119 C120 1.1(6) . . . . ?
C124 C118 C119 C120 -172.1(4) . . . . ?
C118 C119 C120 C115 1.8(6) . . . . ?
C118 C119 C120 C127 -179.9(4) . . . . ?
C116 C115 C120 C119 -4.1(6) . . . . ?
Si11 C115 C120 C119 168.3(3) . . . . ?
C116 C115 C120 C127 177.8(4) . . . . ?
Si11 C115 C120 C127 -9.9(6) . . . . ?
C117 C116 C121 C122 -69.6(5) . . . . ?
C115 C116 C121 C122 112.1(5) . . . . ?
C117 C116 C121 C123 56.8(5) . . . . ?
C115 C116 C121 C123 -121.5(4) . . . . ?
C117 C118 C124 C125 38.9(6) . . . . ?
C119 C118 C124 C125 -148.2(4) . . . . ?
C117 C118 C124 C126 -84.8(6) . . . . ?
C119 C118 C124 C126 88.0(5) . . . . ?
C119 C120 C127 C129 -60.1(5) . . . . ?
C115 C120 C127 C129 118.1(4) . . . . ?
C119 C120 C127 C128 63.4(5) . . . . ?
C115 C120 C127 C128 -118.3(4) . . . . ?
C141 N4 C130 N3 163.8(4) . . . . ?
Si12 N4 C130 N3 1.6(3) . . . . ?
C141 N4 C130 C135 -15.9(7) . . . . ?
Si12 N4 C130 C135 -178.1(4) . . . . ?
C141 N4 C130 Si12 162.2(5) . . . . ?
C131 N3 C130 N4 168.9(4) . . . . ?
Si12 N3 C130 N4 -1.6(3) . . . . ?
C131 N3 C130 C135 -11.4(7) . . . . ?
Si12 N3 C130 C135 178.1(4) . . . . ?
C131 N3 C130 Si12 170.5(5) . . . . ?
C130 N3 C131 C1A2 29.0(9) . . . . ?
Si12 N3 C131 C1A2 -164.8(7) . . . . ?
C130 N3 C131 C1B2 170.9(12) . . . . ?
Si12 N3 C131 C1B2 -23.0(12) . . . . ?
C130 N3 C131 C1B4 -53.4(12) . . . . ?
Si12 N3 C131 C1B4 112.8(11) . . . . ?
C130 N3 C131 C1A3 148.9(7) . . . . ?
Si12 N3 C131 C1A3 -44.9(8) . . . . ?
C130 N3 C131 C1A4 -94.8(7) . . . . ?
Si12 N3 C131 C1A4 71.4(7) . . . . ?
C130 N3 C131 C1B3 58.1(11) . . . . ?
Si12 N3 C131 C1B3 -135.7(10) . . . . ?
N4 C130 C135 C136 85.9(6) . . . . ?
N3 C130 C135 C136 -93.7(6) . . . . ?
N4 C130 C135 C140 -88.1(6) . . . . ?
N3 C130 C135 C140 92.3(6) . . . . ?
C140 C135 C136 C137 1.7(7) . . . . ?
C130 C135 C136 C137 -172.2(4) . . . . ?
C135 C136 C137 C138 0.2(8) . . . . ?
C136 C137 C138 C139 -2.9(10) . . . . ?
C137 C138 C139 C140 3.6(9) . . . . ?
C138 C139 C140 C135 -1.7(8) . . . . ?
C136 C135 C140 C139 -1.0(8) . . . . ?
C130 C135 C140 C139 173.1(5) . . . . ?
C130 N4 C141 C142 -66.8(5) . . . . ?
Si12 N4 C141 C142 87.9(4) . . . . ?
C130 N4 C141 C144 175.8(4) . . . . ?
Si12 N4 C141 C144 -29.5(5) . . . . ?
C130 N4 C141 C143 57.4(6) . . . . ?
Si12 N4 C141 C143 -147.9(3) . . . . ?
C148 O3 C145 C1A6 -26.2(7) . . . . ?
Li2 O3 C145 C1A6 155.2(6) . . . . ?
C148 O3 C145 C1B6 44.5(9) . . . . ?
Li2 O3 C145 C1B6 -134.1(8) . . . . ?
O3 C145 C1A6 C1A7 -1.4(9) . . . . ?
C145 C1A6 C1A7 C148 25.1(9) . . . . ?
O3 C145 C1B6 C1B7 -28.3(13) . . . . ?
C145 C1B6 C1B7 C148 4.4(15) . . . . ?
C145 O3 C148 C1B7 -42.1(9) . . . . ?
Li2 O3 C148 C1B7 136.5(8) . . . . ?
C145 O3 C148 C1A7 39.0(7) . . . . ?
Li2 O3 C148 C1A7 -142.4(6) . . . . ?
C1B6 C1B7 C148 O3 21.9(13) . . . . ?
C1A6 C1A7 C148 O3 -39.6(8) . . . . ?
C152 O4 C149 C150 -28.9(5) . . . . ?
Li2 O4 C149 C150 116.4(4) . . . . ?
O4 C149 C150 C151 38.6(5) . . . . ?
C149 C150 C151 C152 -33.6(5) . . . . ?
C149 O4 C152 C151 7.0(5) . . . . ?
Li2 O4 C152 C151 -132.2(4) . . . . ?
C150 C151 C152 O4 17.1(5) . . . . ?

_refine_diff_density_max         1.717
_refine_diff_density_min         -2.350
_refine_diff_density_rms         0.115



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
