# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sh3975
_database_code_depnum_ccdc_archive 'CCDC 2000911'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H150 Cl Ir N2 Si7, 0.5(C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ir N2 Si7'
_chemical_formula_weight         1823.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.5707(18)
_cell_length_b                   16.9084(19)
_cell_length_c                   21.231(2)
_cell_angle_alpha                105.174(4)
_cell_angle_beta                 96.576(4)
_cell_angle_gamma                109.461(4)
_cell_volume                     5278.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    232(2)
_cell_measurement_reflns_used    9328
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             1938
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    1.411
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6468
_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      232(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86047
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         27.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23228
_reflns_number_gt                16885
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23228
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.33232(2) 0.25469(2) 0.60137(2) 0.03560(7) Uani 1 1 d . . . . .
Si1 Si 0.19398(7) 0.28543(7) 0.74787(5) 0.0308(2) Uani 1 1 d . . . . .
Si2 Si 0.15786(7) 0.18221(7) 0.80710(5) 0.0342(3) Uani 1 1 d . . . . .
Si3 Si 0.23018(7) 0.30290(7) 0.64937(5) 0.0320(2) Uani 1 1 d . . . . .
Si4 Si 0.31389(7) 0.41374(7) 0.76436(5) 0.0292(2) Uani 1 1 d . . . . .
Si5 Si 0.22779(7) 0.49837(7) 0.74767(5) 0.0291(2) Uani 1 1 d . . . . .
Si6 Si 0.12383(6) 0.35409(7) 0.68899(5) 0.0280(2) Uani 1 1 d . . . . .
Si7 Si 0.41008(7) 0.37416(7) 0.69698(5) 0.0303(2) Uani 1 1 d . . . . .
Cl Cl 0.11482(8) 0.25255(8) 0.88352(5) 0.0524(3) Uani 1 1 d . . . . .
N1 N 0.5042(2) 0.4698(2) 0.69050(16) 0.0347(8) Uani 1 1 d . . . . .
N2 N 0.5143(2) 0.3867(2) 0.74905(16) 0.0349(8) Uani 1 1 d . . . . .
C1 C 0.2744(3) 0.2192(4) 0.4947(2) 0.0605(14) Uani 1 1 d . . . . .
H1 H 0.223370 0.235884 0.485842 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3458(4) 0.2536(5) 0.4595(3) 0.087(2) Uani 1 1 d . . . . .
H2A H 0.351427 0.313455 0.460361 0.104 Uiso 1 1 calc R U . . .
H2B H 0.327769 0.216108 0.412506 0.104 Uiso 1 1 calc R U . . .
C3 C 0.4351(4) 0.2568(4) 0.4887(3) 0.0785(18) Uani 1 1 d . . . . .
H3A H 0.480661 0.307885 0.483671 0.094 Uiso 1 1 calc R U . . .
H3B H 0.442656 0.203266 0.463454 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4471(3) 0.2637(4) 0.5625(2) 0.0541(13) Uani 1 1 d . . . . .
H4 H 0.500609 0.313747 0.591214 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4244(3) 0.1910(3) 0.5850(2) 0.0521(13) Uani 1 1 d . . . . .
H5 H 0.464752 0.199708 0.626673 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3828(3) 0.0965(4) 0.5406(3) 0.0653(15) Uani 1 1 d . . . . .
H6A H 0.367023 0.058318 0.568517 0.078 Uiso 1 1 calc R U . . .
H6B H 0.426151 0.081383 0.517366 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3013(4) 0.0766(4) 0.4886(3) 0.0725(16) Uani 1 1 d . . . . .
H7A H 0.260282 0.016033 0.480931 0.087 Uiso 1 1 calc R U . . .
H7B H 0.318067 0.079761 0.446313 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2543(3) 0.1407(3) 0.5095(2) 0.0510(12) Uani 1 1 d . . . . .
H8 H 0.191787 0.111586 0.509896 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5606(2) 0.4544(3) 0.73100(19) 0.0342(9) Uani 1 1 d . . . . .
C10 C 0.5244(3) 0.5264(3) 0.6461(2) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.4378(3) 0.5013(4) 0.5988(3) 0.0579(13) Uani 1 1 d . . . . .
H11A H 0.445923 0.537205 0.569321 0.087 Uiso 1 1 calc R U . . .
H11B H 0.395233 0.511469 0.624380 0.087 Uiso 1 1 calc R U . . .
H11C H 0.416612 0.439261 0.572327 0.087 Uiso 1 1 calc R U . . .
C12 C 0.5578(3) 0.6236(3) 0.6867(3) 0.0591(13) Uani 1 1 d . . . . .
H12A H 0.566579 0.658912 0.656868 0.089 Uiso 1 1 calc R U . . .
H12B H 0.613005 0.639605 0.717372 0.089 Uiso 1 1 calc R U . . .
H12C H 0.515124 0.634448 0.711894 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5911(3) 0.5089(4) 0.6059(3) 0.0585(13) Uani 1 1 d . . . . .
H13A H 0.571877 0.445926 0.582869 0.088 Uiso 1 1 calc R U . . .
H13B H 0.647855 0.529472 0.636020 0.088 Uiso 1 1 calc R U . . .
H13C H 0.596048 0.540335 0.573413 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6572(3) 0.5039(3) 0.7533(2) 0.0423(10) Uani 1 1 d . . . . .
C15 C 0.6924(3) 0.5819(4) 0.8055(3) 0.0601(14) Uani 1 1 d . . . . .
H15 H 0.655368 0.607044 0.825865 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7831(4) 0.6237(4) 0.8284(3) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.807187 0.676191 0.865042 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8368(3) 0.5888(5) 0.7978(3) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.897964 0.617883 0.812920 0.102 Uiso 1 1 calc R U . . .
C18 C 0.8021(3) 0.5104(4) 0.7444(3) 0.0720(16) Uani 1 1 d . . . . .
H18 H 0.839501 0.486076 0.723743 0.086 Uiso 1 1 calc R U . . .
C19 C 0.7133(3) 0.4691(3) 0.7224(3) 0.0539(12) Uani 1 1 d . . . . .
H19 H 0.689651 0.416469 0.685819 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5408(2) 0.3481(3) 0.7992(2) 0.0468(11) Uani 1 1 d D . . . .
C21 C 0.4577(3) 0.2748(3) 0.7991(3) 0.0582(13) Uani 1 1 d D . . . .
H21A H 0.435348 0.230635 0.755062 0.087 Uiso 1 1 calc R U . . .
H21B H 0.413978 0.299257 0.810442 0.087 Uiso 1 1 calc R U . . .
H21C H 0.470536 0.247490 0.831876 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5758(4) 0.4184(4) 0.8676(2) 0.099(3) Uani 1 1 d D . . . .
H22A H 0.631401 0.462597 0.868309 0.148 Uiso 1 1 calc R U . . .
H22B H 0.584213 0.391100 0.901444 0.148 Uiso 1 1 calc R U . . .
H22C H 0.534079 0.446414 0.876937 0.148 Uiso 1 1 calc R U . . .
C23 C 0.6072(4) 0.3071(5) 0.7783(4) 0.098(2) Uani 1 1 d D . . . .
H23A H 0.586392 0.270383 0.731676 0.148 Uiso 1 1 calc R U . . .
H23B H 0.613681 0.271160 0.805886 0.148 Uiso 1 1 calc R U . . .
H23C H 0.663409 0.353842 0.784011 0.148 Uiso 1 1 calc R U . . .
C24 C -0.0005(2) 0.3188(3) 0.6596(2) 0.0341(9) Uani 1 1 d . . . . .
C25 C -0.0416(3) 0.2907(3) 0.5904(2) 0.0375(9) Uani 1 1 d . . . . .
C26 C -0.1317(3) 0.2661(3) 0.5720(2) 0.0476(11) Uani 1 1 d . . . . .
H26 H -0.158399 0.246454 0.526315 0.057 Uiso 1 1 calc R U . . .
C27 C -0.1842(3) 0.2692(3) 0.6187(2) 0.0480(11) Uani 1 1 d . . . . .
C28 C -0.1437(3) 0.2974(3) 0.6854(2) 0.0472(11) Uani 1 1 d . . . . .
H28 H -0.178179 0.300253 0.717540 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0539(2) 0.3217(3) 0.7072(2) 0.0385(10) Uani 1 1 d . . . . .
C30 C 0.0097(3) 0.2868(3) 0.5361(2) 0.0402(10) Uani 1 1 d . . . . .
H30 H 0.069429 0.332790 0.555629 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0194(4) 0.1981(3) 0.5132(3) 0.0646(14) Uani 1 1 d . . . . .
H31A H -0.038134 0.151339 0.493571 0.097 Uiso 1 1 calc R U . . .
H31B H 0.047279 0.187620 0.551216 0.097 Uiso 1 1 calc R U . . .
H31C H 0.055166 0.198564 0.480059 0.097 Uiso 1 1 calc R U . . .
C32 C -0.0295(3) 0.3068(4) 0.4757(2) 0.0665(15) Uani 1 1 d . . . . .
H32A H -0.084507 0.258351 0.451520 0.100 Uiso 1 1 calc R U . . .
H32B H 0.011239 0.313491 0.446230 0.100 Uiso 1 1 calc R U . . .
H32C H -0.039810 0.361097 0.491133 0.100 Uiso 1 1 calc R U . . .
C33 C -0.2830(3) 0.2436(4) 0.5974(3) 0.0628(14) Uani 1 1 d . . . . .
H33 H -0.304913 0.258791 0.638579 0.075 Uiso 1 1 calc R U . . .
C34 C -0.3043(4) 0.2959(5) 0.5547(3) 0.095(2) Uani 1 1 d . . . . .
H34A H -0.286899 0.279810 0.512540 0.143 Uiso 1 1 calc R U . . .
H34B H -0.272783 0.358672 0.577936 0.143 Uiso 1 1 calc R U . . .
H34C H -0.366921 0.282711 0.546078 0.143 Uiso 1 1 calc R U . . .
C35 C -0.3277(4) 0.1465(5) 0.5640(4) 0.119(3) Uani 1 1 d . . . . .
H35A H -0.389557 0.132067 0.547274 0.179 Uiso 1 1 calc R U . . .
H35B H -0.321218 0.116045 0.596007 0.179 Uiso 1 1 calc R U . . .
H35C H -0.301543 0.128061 0.527092 0.179 Uiso 1 1 calc R U . . .
C36 C -0.0205(3) 0.3480(3) 0.7823(2) 0.0445(11) Uani 1 1 d . . . . .
H36 H 0.043531 0.362303 0.790990 0.053 Uiso 1 1 calc R U . . .
C37 C -0.0355(3) 0.4290(4) 0.8212(2) 0.0611(14) Uani 1 1 d . . . . .
H37A H -0.012902 0.476248 0.802282 0.092 Uiso 1 1 calc R U . . .
H37B H -0.005225 0.448254 0.867637 0.092 Uiso 1 1 calc R U . . .
H37C H -0.097833 0.414378 0.818406 0.092 Uiso 1 1 calc R U . . .
C38 C -0.0627(3) 0.2711(4) 0.8080(3) 0.0618(14) Uani 1 1 d . . . . .
H38A H -0.049227 0.220808 0.785329 0.093 Uiso 1 1 calc R U . . .
H38B H -0.125760 0.254871 0.799105 0.093 Uiso 1 1 calc R U . . .
H38C H -0.039745 0.288811 0.855771 0.093 Uiso 1 1 calc R U . . .
C39 C 0.2903(2) 0.5834(3) 0.70717(19) 0.0306(8) Uani 1 1 d . . . . .
C40 C 0.2704(3) 0.5793(3) 0.63946(19) 0.0331(9) Uani 1 1 d . . . . .
C41 C 0.3192(3) 0.6504(3) 0.6199(2) 0.0397(10) Uani 1 1 d . . . . .
H41 H 0.306533 0.645938 0.574477 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3847(3) 0.7262(3) 0.6631(2) 0.0406(10) Uani 1 1 d . . . . .
C43 C 0.4047(3) 0.7290(3) 0.7292(2) 0.0413(10) Uani 1 1 d . . . . .
H43 H 0.449733 0.779544 0.759929 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3607(3) 0.6598(3) 0.7516(2) 0.0362(9) Uani 1 1 d . . . . .
C45 C 0.1959(3) 0.5038(3) 0.5864(2) 0.0381(10) Uani 1 1 d . . . . .
H45 H 0.160423 0.465080 0.609108 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2271(3) 0.4478(3) 0.5345(2) 0.0477(11) Uani 1 1 d . . . . .
H46A H 0.177046 0.403952 0.499991 0.072 Uiso 1 1 calc R U . . .
H46B H 0.257600 0.418237 0.555601 0.072 Uiso 1 1 calc R U . . .
H46C H 0.266719 0.485399 0.514489 0.072 Uiso 1 1 calc R U . . .
C47 C 0.1357(3) 0.5393(3) 0.5511(2) 0.0575(13) Uani 1 1 d . . . . .
H47A H 0.166393 0.570485 0.523184 0.086 Uiso 1 1 calc R U . . .
H47B H 0.119802 0.579513 0.584331 0.086 Uiso 1 1 calc R U . . .
H47C H 0.082979 0.490173 0.523419 0.086 Uiso 1 1 calc R U . . .
C48 C 0.4283(3) 0.8041(3) 0.6395(2) 0.0528(12) Uani 1 1 d . . . . .
H48 H 0.424868 0.779832 0.591051 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5246(4) 0.8557(4) 0.6729(3) 0.0788(18) Uani 1 1 d . . . . .
H49A H 0.554872 0.815149 0.670355 0.118 Uiso 1 1 calc R U . . .
H49B H 0.530179 0.887307 0.719512 0.118 Uiso 1 1 calc R U . . .
H49C H 0.550446 0.897775 0.650358 0.118 Uiso 1 1 calc R U . . .
C50 C 0.3749(5) 0.8632(4) 0.6471(4) 0.098(2) Uani 1 1 d . . . . .
H50A H 0.392987 0.904078 0.622044 0.147 Uiso 1 1 calc R U . . .
H50B H 0.384912 0.896231 0.693979 0.147 Uiso 1 1 calc R U . . .
H50C H 0.312994 0.826658 0.629966 0.147 Uiso 1 1 calc R U . . .
C51 C 0.3906(3) 0.6709(3) 0.8252(2) 0.0446(11) Uani 1 1 d . . . . .
H51 H 0.349780 0.619074 0.834013 0.054 Uiso 1 1 calc R U . . .
C52 C 0.4824(3) 0.6701(4) 0.8413(3) 0.0682(16) Uani 1 1 d . . . . .
H52A H 0.482830 0.614016 0.814911 0.102 Uiso 1 1 calc R U . . .
H52B H 0.498773 0.677923 0.888485 0.102 Uiso 1 1 calc R U . . .
H52C H 0.524003 0.717985 0.830595 0.102 Uiso 1 1 calc R U . . .
C53 C 0.3828(4) 0.7533(3) 0.8712(3) 0.0719(16) Uani 1 1 d . . . . .
H53A H 0.423540 0.805900 0.865290 0.108 Uiso 1 1 calc R U . . .
H53B H 0.396456 0.755324 0.917385 0.108 Uiso 1 1 calc R U . . .
H53C H 0.323348 0.750770 0.859989 0.108 Uiso 1 1 calc R U . . .
C54 C 0.1843(3) 0.5646(3) 0.81482(19) 0.0352(9) Uani 1 1 d . . . . .
C55 C 0.1381(3) 0.6139(3) 0.7948(2) 0.0428(10) Uani 1 1 d . . . . .
C56 C 0.1094(3) 0.6672(3) 0.8417(3) 0.0543(12) Uani 1 1 d . . . . .
H56 H 0.078795 0.699334 0.827169 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1245(4) 0.6741(3) 0.9082(3) 0.0615(14) Uani 1 1 d . . . . .
C58 C 0.1670(3) 0.6247(3) 0.9270(2) 0.0563(13) Uani 1 1 d . . . . .
H58 H 0.176752 0.628213 0.972304 0.068 Uiso 1 1 calc R U . . .
C59 C 0.1971(3) 0.5694(3) 0.8835(2) 0.0430(10) Uani 1 1 d . . . . .
C60 C 0.1143(3) 0.6109(3) 0.7224(2) 0.0459(11) Uani 1 1 d . . . . .
H60 H 0.139962 0.572496 0.695189 0.055 Uiso 1 1 calc R U . . .
C61 C 0.0143(3) 0.5700(4) 0.6944(3) 0.0643(14) Uani 1 1 d . . . . .
H61A H 0.001918 0.567200 0.647925 0.096 Uiso 1 1 calc R U . . .
H61B H -0.012797 0.606361 0.720118 0.096 Uiso 1 1 calc R U . . .
H61C H -0.009244 0.510785 0.697581 0.096 Uiso 1 1 calc R U . . .
C62 C 0.1549(3) 0.7040(3) 0.7153(3) 0.0615(14) Uani 1 1 d . . . . .
H62A H 0.140253 0.700065 0.668688 0.092 Uiso 1 1 calc R U . . .
H62B H 0.218141 0.726804 0.730589 0.092 Uiso 1 1 calc R U . . .
H62C H 0.131610 0.743513 0.742062 0.092 Uiso 1 1 calc R U . . .
C63 C 0.0892(5) 0.7309(5) 0.9571(3) 0.099(2) Uani 1 1 d . . . . .
H63 H 0.063525 0.760377 0.930506 0.118 Uiso 1 1 calc R U . . .
C64 C 0.1578(8) 0.8003(7) 1.0072(6) 0.222(7) Uani 1 1 d . . . . .
H64A H 0.202833 0.830292 0.986666 0.332 Uiso 1 1 calc R U . . .
H64B H 0.182852 0.776337 1.037610 0.332 Uiso 1 1 calc R U . . .
H64C H 0.135133 0.842021 1.031755 0.332 Uiso 1 1 calc R U . . .
C65 C 0.0129(6) 0.6740(6) 0.9786(4) 0.128(3) Uani 1 1 d . . . . .
H65A H -0.025990 0.625078 0.939977 0.192 Uiso 1 1 calc R U . . .
H65B H -0.018935 0.709278 0.998360 0.192 Uiso 1 1 calc R U . . .
H65C H 0.034826 0.651036 1.011300 0.192 Uiso 1 1 calc R U . . .
C66 C 0.2383(3) 0.5141(3) 0.9121(2) 0.0515(12) Uani 1 1 d . . . . .
H66 H 0.237224 0.464885 0.874024 0.062 Uiso 1 1 calc R U . . .
C67 C 0.3329(4) 0.5662(5) 0.9489(3) 0.088(2) Uani 1 1 d . . . . .
H67A H 0.366907 0.588759 0.918790 0.132 Uiso 1 1 calc R U . . .
H67B H 0.356290 0.528028 0.965269 0.132 Uiso 1 1 calc R U . . .
H67C H 0.336091 0.615322 0.986450 0.132 Uiso 1 1 calc R U . . .
C68 C 0.1873(4) 0.4731(3) 0.9590(3) 0.0681(15) Uani 1 1 d . . . . .
H68A H 0.125741 0.442217 0.936904 0.102 Uiso 1 1 calc R U . . .
H68B H 0.193447 0.519547 0.999586 0.102 Uiso 1 1 calc R U . . .
H68C H 0.210436 0.431667 0.970288 0.102 Uiso 1 1 calc R U . . .
C69 C 0.0616(3) 0.0694(3) 0.7762(2) 0.0449(11) Uani 1 1 d . . . . .
C70 C 0.0064(3) 0.0309(3) 0.7118(2) 0.0473(11) Uani 1 1 d . . . . .
C71 C -0.0539(3) -0.0560(3) 0.6937(3) 0.0650(15) Uani 1 1 d . . . . .
H71 H -0.089468 -0.081780 0.650228 0.078 Uiso 1 1 calc R U . . .
C72 C -0.0640(4) -0.1058(3) 0.7360(4) 0.0735(17) Uani 1 1 d . . . . .
C73 C -0.0150(4) -0.0665(4) 0.7985(3) 0.0741(17) Uani 1 1 d . . . . .
H73 H -0.023901 -0.098992 0.828637 0.089 Uiso 1 1 calc R U . . .
C74 C 0.0485(3) 0.0197(3) 0.8220(3) 0.0570(13) Uani 1 1 d . . . . .
C75 C 0.0089(3) 0.0784(3) 0.6599(2) 0.0499(12) Uani 1 1 d . . . . .
H75 H 0.051179 0.140238 0.680995 0.060 Uiso 1 1 calc R U . . .
C76 C 0.0405(4) 0.0351(4) 0.6000(3) 0.0734(16) Uani 1 1 d . . . . .
H76A H -0.001525 -0.024828 0.577252 0.110 Uiso 1 1 calc R U . . .
H76B H 0.097149 0.033504 0.615583 0.110 Uiso 1 1 calc R U . . .
H76C H 0.045929 0.069103 0.569260 0.110 Uiso 1 1 calc R U . . .
C77 C -0.0802(3) 0.0805(4) 0.6362(3) 0.0679(15) Uani 1 1 d . . . . .
H77A H -0.075464 0.114613 0.605498 0.102 Uiso 1 1 calc R U . . .
H77B H -0.099910 0.107738 0.674371 0.102 Uiso 1 1 calc R U . . .
H77C H -0.122190 0.020563 0.613525 0.102 Uiso 1 1 calc R U . . .
C78 C -0.1251(5) -0.2040(4) 0.7099(5) 0.121(3) Uani 1 1 d D . . . .
H78A H -0.088540 -0.218190 0.742131 0.145 Uiso 0.463(17) 1 calc R U P A 1
H78B H -0.123575 -0.208670 0.755541 0.145 Uiso 0.537(17) 1 calc R U P A 2
C79A C -0.1945(13) -0.2220(15) 0.7428(13) 0.136(7) Uani 0.463(17) 1 d D U P A 1
H79A H -0.219996 -0.177542 0.745660 0.204 Uiso 0.463(17) 1 calc R U P A 1
H79B H -0.172732 -0.221028 0.787491 0.204 Uiso 0.463(17) 1 calc R U P A 1
H79C H -0.238945 -0.280027 0.717916 0.204 Uiso 0.463(17) 1 calc R U P A 1
C80A C -0.1092(15) -0.2601(11) 0.6552(9) 0.099(5) Uani 0.463(17) 1 d D U P A 1
H80A H -0.089472 -0.228124 0.624391 0.148 Uiso 0.463(17) 1 calc R U P A 1
H80B H -0.162804 -0.311103 0.632358 0.148 Uiso 0.463(17) 1 calc R U P A 1
H80C H -0.064230 -0.279582 0.670988 0.148 Uiso 0.463(17) 1 calc R U P A 1
C79B C -0.2134(7) -0.2188(13) 0.6983(13) 0.129(6) Uani 0.537(17) 1 d D U P A 2
H79D H -0.222890 -0.170975 0.729280 0.193 Uiso 0.537(17) 1 calc R U P A 2
H79E H -0.246154 -0.274458 0.704592 0.193 Uiso 0.537(17) 1 calc R U P A 2
H79F H -0.233308 -0.221314 0.652735 0.193 Uiso 0.537(17) 1 calc R U P A 2
C80B C -0.0798(10) -0.2610(8) 0.6928(10) 0.084(4) Uani 0.537(17) 1 d D U P A 2
H80D H -0.041667 -0.241536 0.663870 0.126 Uiso 0.537(17) 1 calc R U P A 2
H80E H -0.121695 -0.320854 0.669591 0.126 Uiso 0.537(17) 1 calc R U P A 2
H80F H -0.044807 -0.259942 0.733145 0.126 Uiso 0.537(17) 1 calc R U P A 2
C81 C 0.0975(4) 0.0549(4) 0.8955(3) 0.0703(16) Uani 1 1 d . . . . .
H81 H 0.143168 0.113886 0.903013 0.084 Uiso 1 1 calc R U . . .
C82 C 0.1441(5) -0.0041(5) 0.9122(4) 0.112(3) Uani 1 1 d . . . . .
H82A H 0.101086 -0.063013 0.904311 0.168 Uiso 1 1 calc R U . . .
H82B H 0.174917 0.020920 0.958817 0.168 Uiso 1 1 calc R U . . .
H82C H 0.185750 -0.007451 0.884003 0.168 Uiso 1 1 calc R U . . .
C83 C 0.0363(5) 0.0673(5) 0.9415(3) 0.105(3) Uani 1 1 d . . . . .
H83A H 0.012082 0.109160 0.932614 0.157 Uiso 1 1 calc R U . . .
H83B H 0.068564 0.089678 0.987708 0.157 Uiso 1 1 calc R U . . .
H83C H -0.011025 0.010882 0.933818 0.157 Uiso 1 1 calc R U . . .
C84 C 0.2604(3) 0.1641(3) 0.8400(2) 0.0393(10) Uani 1 1 d . . . . .
C85 C 0.2752(3) 0.0923(3) 0.7979(2) 0.0467(11) Uani 1 1 d . . . . .
C86 C 0.3386(4) 0.0652(4) 0.8229(3) 0.0642(14) Uani 1 1 d . . . . .
H86 H 0.347800 0.017496 0.794625 0.077 Uiso 1 1 calc R U . . .
C87 C 0.3887(4) 0.1049(4) 0.8871(3) 0.0739(17) Uani 1 1 d . . . . .
C88 C 0.3770(4) 0.1782(4) 0.9260(3) 0.0622(14) Uani 1 1 d . . . . .
H88 H 0.412013 0.207555 0.969580 0.075 Uiso 1 1 calc R U . . .
C89 C 0.3164(3) 0.2106(3) 0.9041(2) 0.0454(11) Uani 1 1 d . . . . .
C90 C 0.2255(3) 0.0429(3) 0.7247(2) 0.0499(11) Uani 1 1 d . . . . .
H90 H 0.181209 0.068251 0.715563 0.060 Uiso 1 1 calc R U . . .
C91 C 0.2861(3) 0.0586(3) 0.6767(3) 0.0600(13) Uani 1 1 d . . . . .
H91A H 0.253664 0.023940 0.631216 0.090 Uiso 1 1 calc R U . . .
H91B H 0.334572 0.041008 0.687635 0.090 Uiso 1 1 calc R U . . .
H91C H 0.308662 0.120962 0.680758 0.090 Uiso 1 1 calc R U . . .
C92 C 0.1759(4) -0.0555(3) 0.7110(3) 0.0709(16) Uani 1 1 d . . . . .
H92A H 0.140648 -0.081859 0.665655 0.106 Uiso 1 1 calc R U . . .
H92B H 0.138070 -0.063896 0.742318 0.106 Uiso 1 1 calc R U . . .
H92C H 0.217477 -0.083637 0.716358 0.106 Uiso 1 1 calc R U . . .
C93 C 0.4610(6) 0.0785(5) 0.9169(5) 0.123(3) Uani 1 1 d D . . . .
H93A H 0.511377 0.128753 0.949242 0.148 Uiso 0.349(10) 1 calc R U P B 1
H93B H 0.464060 0.099324 0.965605 0.148 Uiso 0.651(10) 1 calc R U P B 2
C94A C 0.4860(19) 0.018(2) 0.8648(10) 0.148(6) Uani 0.349(10) 1 d D U P B 1
H94A H 0.520223 0.052029 0.839684 0.223 Uiso 0.349(10) 1 calc R U P B 1
H94B H 0.520714 -0.007462 0.886165 0.223 Uiso 0.349(10) 1 calc R U P B 1
H94C H 0.433423 -0.028162 0.834703 0.223 Uiso 0.349(10) 1 calc R U P B 1
C95A C 0.4105(14) 0.0103(16) 0.9465(15) 0.150(7) Uani 0.349(10) 1 d D U P B 1
H95A H 0.388283 0.038263 0.982717 0.226 Uiso 0.349(10) 1 calc R U P B 1
H95B H 0.361793 -0.036015 0.912205 0.226 Uiso 0.349(10) 1 calc R U P B 1
H95C H 0.449084 -0.015316 0.963667 0.226 Uiso 0.349(10) 1 calc R U P B 1
C94B C 0.5515(7) 0.1317(9) 0.9110(7) 0.127(4) Uani 0.651(10) 1 d D U P B 2
H94D H 0.559791 0.193742 0.922557 0.190 Uiso 0.651(10) 1 calc R U P B 2
H94E H 0.595294 0.124752 0.941195 0.190 Uiso 0.651(10) 1 calc R U P B 2
H94F H 0.557717 0.110804 0.865365 0.190 Uiso 0.651(10) 1 calc R U P B 2
C95B C 0.4345(12) -0.0181(7) 0.9015(10) 0.170(6) Uani 0.651(10) 1 d D U P B 2
H95D H 0.375174 -0.043398 0.907396 0.255 Uiso 0.651(10) 1 calc R U P B 2
H95E H 0.436649 -0.044227 0.855525 0.255 Uiso 0.651(10) 1 calc R U P B 2
H95F H 0.474225 -0.030279 0.931355 0.255 Uiso 0.651(10) 1 calc R U P B 2
C96 C 0.3170(3) 0.2961(3) 0.9505(2) 0.0530(12) Uani 1 1 d . . . . .
H96 H 0.278144 0.316028 0.925036 0.064 Uiso 1 1 calc R U . . .
C97 C 0.4083(3) 0.3693(4) 0.9723(3) 0.0735(16) Uani 1 1 d . . . . .
H97A H 0.449484 0.349301 0.993231 0.110 Uiso 1 1 calc R U . . .
H97B H 0.406862 0.421548 1.004001 0.110 Uiso 1 1 calc R U . . .
H97C H 0.426556 0.383534 0.933483 0.110 Uiso 1 1 calc R U . . .
C98 C 0.2800(4) 0.2828(4) 1.0120(3) 0.0791(18) Uani 1 1 d . . . . .
H98A H 0.218287 0.244659 0.997589 0.119 Uiso 1 1 calc R U . . .
H98B H 0.286634 0.339719 1.042287 0.119 Uiso 1 1 calc R U . . .
H98C H 0.311784 0.255689 1.034790 0.119 Uiso 1 1 calc R U . . .
C99_1 C 0.2915(16) 0.0966(16) 0.1172(12) 0.186(9) Uiso 0.5 1 d D U P . .
H99A_1 H 0.253274 0.115680 0.091917 0.279 Uiso 0.5 1 calc R U P . .
H99B_1 H 0.335479 0.147790 0.151633 0.279 Uiso 0.5 1 calc R U P . .
H99C_1 H 0.320241 0.067019 0.087303 0.279 Uiso 0.5 1 calc R U P . .
C100_1 C 0.2523(15) 0.0505(16) 0.1406(13) 0.179(9) Uiso 0.5 1 d D U P . .
H1A0_1 H 0.222011 0.081653 0.168461 0.215 Uiso 0.5 1 calc R U P . .
H1B0_1 H 0.206878 0.001437 0.104575 0.215 Uiso 0.5 1 calc R U P . .
C101_1 C 0.2826(14) 0.0216(16) 0.1710(11) 0.158(7) Uiso 0.5 1 d D U P . .
H1A1_1 H 0.314514 -0.007161 0.143072 0.190 Uiso 0.5 1 calc R U P . .
H1B1_1 H 0.327201 0.071436 0.207050 0.190 Uiso 0.5 1 calc R U P . .
C102_1 C 0.2494(15) -0.0238(16) 0.1939(13) 0.192(9) Uiso 0.5 1 d D U P . .
H1A2_1 H 0.231608 -0.079933 0.157612 0.230 Uiso 0.5 1 calc R U P . .
H1B2_1 H 0.195334 -0.012322 0.195493 0.230 Uiso 0.5 1 calc R U P . .
C103_1 C 0.2562(14) -0.0444(16) 0.2362(11) 0.168(8) Uiso 0.5 1 d D U P . .
H1A3_1 H 0.196783 -0.080697 0.237596 0.201 Uiso 0.5 1 calc R U P . .
H1B3_1 H 0.275717 0.009227 0.275166 0.201 Uiso 0.5 1 calc R U P . .
C104_1 C 0.2974(15) -0.0805(15) 0.2457(11) 0.163(8) Uiso 0.5 1 d D U P . .
H10A_1 H 0.292543 -0.091737 0.287862 0.244 Uiso 0.5 1 calc R U P . .
H10B_1 H 0.278278 -0.136309 0.209788 0.244 Uiso 0.5 1 calc R U P . .
H10C_1 H 0.357997 -0.045491 0.247732 0.244 Uiso 0.5 1 calc R U P . .


_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
Ir C4 2.134(4) . ?
Ir C5 2.153(4) . ?
Ir C1 2.195(5) . ?
Ir C8 2.233(4) . ?
Ir Si7 2.3198(11) . ?
Ir Si3 2.3340(10) . ?
Si1 Si3 2.3049(15) . ?
Si1 Si4 2.3126(15) . ?
Si1 Si6 2.3638(15) . ?
Si1 Si2 2.3688(15) . ?
Si2 C84 1.911(4) . ?
Si2 C69 1.921(4) . ?
Si2 Cl 2.0920(16) . ?
Si3 Si6 2.3530(14) . ?
Si3 Si4 2.5483(15) . ?
Si3 Si7 2.7639(15) . ?
Si4 Si5 2.3913(15) . ?
Si4 Si7 2.4016(14) . ?
Si5 C39 1.933(4) . ?
Si5 C54 1.935(4) . ?
Si5 Si6 2.3640(15) . ?
Si6 C24 1.919(4) . ?
Si7 N2 1.857(3) . ?
Si7 N1 1.884(3) . ?
Si7 C9 2.324(4) . ?
N1 C9 1.332(5) . ?
N1 C10 1.500(5) . ?
N2 C9 1.327(5) . ?
N2 C20 1.482(5) . ?
C1 C8 1.386(7) . ?
C1 C2 1.506(8) . ?
C1 H1 0.9900 . ?
C2 C3 1.515(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.525(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9900 . ?
C5 C6 1.499(7) . ?
C5 H5 0.9900 . ?
C6 C7 1.522(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.538(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8 0.9900 . ?
C9 C14 1.488(5) . ?
C10 C11 1.513(6) . ?
C10 C12 1.515(6) . ?
C10 C13 1.530(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.373(7) . ?
C14 C19 1.394(6) . ?
C15 C16 1.392(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.358(9) . ?
C16 H16 0.9400 . ?
C17 C18 1.388(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.363(7) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.515(5) . ?
C20 C22 1.518(5) . ?
C20 C23 1.532(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C29 1.419(5) . ?
C24 C25 1.428(6) . ?
C25 C26 1.387(6) . ?
C25 C30 1.509(6) . ?
C26 C27 1.394(7) . ?
C26 H26 0.9400 . ?
C27 C28 1.379(6) . ?
C27 C33 1.525(6) . ?
C28 C29 1.389(6) . ?
C28 H28 0.9400 . ?
C29 C36 1.520(6) . ?
C30 C31 1.519(6) . ?
C30 C32 1.538(6) . ?
C30 H30 0.9900 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C35 1.486(8) . ?
C33 C34 1.511(8) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.516(6) . ?
C36 C38 1.526(7) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.416(5) . ?
C39 C44 1.423(6) . ?
C40 C41 1.400(5) . ?
C40 C45 1.517(6) . ?
C41 C42 1.376(6) . ?
C41 H41 0.9400 . ?
C42 C43 1.389(6) . ?
C42 C48 1.518(6) . ?
C43 C44 1.389(6) . ?
C43 H43 0.9400 . ?
C44 C51 1.527(6) . ?
C45 C46 1.514(6) . ?
C45 C47 1.543(6) . ?
C45 H45 0.9900 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.517(7) . ?
C48 C50 1.531(8) . ?
C48 H48 0.9900 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C52 1.526(7) . ?
C51 C53 1.532(7) . ?
C51 H51 0.9900 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 C55 1.415(6) . ?
C54 C59 1.427(6) . ?
C55 C56 1.396(6) . ?
C55 C60 1.525(6) . ?
C56 C57 1.372(7) . ?
C56 H56 0.9400 . ?
C57 C58 1.363(7) . ?
C57 C63 1.528(7) . ?
C58 C59 1.392(6) . ?
C58 H58 0.9400 . ?
C59 C66 1.529(7) . ?
C60 C61 1.540(6) . ?
C60 C62 1.548(6) . ?
C60 H60 0.9900 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 C64 1.408(12) . ?
C63 C65 1.511(10) . ?
C63 H63 0.9900 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.510(7) . ?
C66 C68 1.533(6) . ?
C66 H66 0.9900 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 C70 1.409(6) . ?
C69 C74 1.432(6) . ?
C70 C71 1.394(6) . ?
C70 C75 1.520(6) . ?
C71 C72 1.371(8) . ?
C71 H71 0.9400 . ?
C72 C73 1.340(8) . ?
C72 C78 1.535(8) . ?
C73 C74 1.399(7) . ?
C73 H73 0.9400 . ?
C74 C81 1.533(7) . ?
C75 C77 1.520(7) . ?
C75 C76 1.533(7) . ?
C75 H75 0.9900 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 C79B 1.381(9) . ?
C78 C79A 1.401(9) . ?
C78 C80A 1.408(9) . ?
C78 C80B 1.410(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79A H79A 0.9700 . ?
C79A H79B 0.9700 . ?
C79A H79C 0.9700 . ?
C80A H80A 0.9700 . ?
C80A H80B 0.9700 . ?
C80A H80C 0.9700 . ?
C79B H79D 0.9700 . ?
C79B H79E 0.9700 . ?
C79B H79F 0.9700 . ?
C80B H80D 0.9700 . ?
C80B H80E 0.9700 . ?
C80B H80F 0.9700 . ?
C81 C83 1.513(8) . ?
C81 C82 1.533(9) . ?
C81 H81 0.9900 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 C89 1.413(6) . ?
C84 C85 1.419(6) . ?
C85 C86 1.385(7) . ?
C85 C90 1.536(7) . ?
C86 C87 1.374(8) . ?
C86 H86 0.9400 . ?
C87 C88 1.386(8) . ?
C87 C93 1.537(9) . ?
C88 C89 1.384(7) . ?
C88 H88 0.9400 . ?
C89 C96 1.518(7) . ?
C90 C92 1.520(7) . ?
C90 C91 1.521(6) . ?
C90 H90 0.9900 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 C95B 1.477(10) . ?
C93 C94A 1.492(11) . ?
C93 C94B 1.510(9) . ?
C93 C95A 1.512(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94A H94A 0.9700 . ?
C94A H94B 0.9700 . ?
C94A H94C 0.9700 . ?
C95A H95A 0.9700 . ?
C95A H95B 0.9700 . ?
C95A H95C 0.9700 . ?
C94B H94D 0.9700 . ?
C94B H94E 0.9700 . ?
C94B H94F 0.9700 . ?
C95B H95D 0.9700 . ?
C95B H95E 0.9700 . ?
C95B H95F 0.9700 . ?
C96 C97 1.525(7) . ?
C96 C98 1.542(7) . ?
C96 H96 0.9900 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C99_1 C100_1 1.105(15) . ?
C99_1 C101_1 1.90(2) . ?
C99_1 H99A_1 0.9700 . ?
C99_1 H99B_1 0.9700 . ?
C99_1 H99C_1 0.9700 . ?
C100_1 C101_1 1.076(15) . ?
C100_1 C102_1 1.89(2) . ?
C100_1 H1A0_1 0.9800 . ?
C100_1 H1B0_1 0.9800 . ?
C101_1 C102_1 1.051(14) . ?
C101_1 C103_1 2.00(2) . ?
C101_1 H1A1_1 0.9800 . ?
C101_1 H1B1_1 0.9800 . ?
C102_1 C103_1 1.053(14) . ?
C102_1 C104_1 1.90(2) . ?
C102_1 H1A2_1 0.9800 . ?
C102_1 H1B2_1 0.9800 . ?
C103_1 C104_1 1.090(15) . ?
C103_1 H1A3_1 0.9800 . ?
C103_1 H1B3_1 0.9800 . ?
C104_1 H10A_1 0.9700 . ?
C104_1 H10B_1 0.9700 . ?
C104_1 H10C_1 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ir C5 37.74(19) . . ?
C4 Ir C1 80.86(19) . . ?
C5 Ir C1 94.95(19) . . ?
C4 Ir C8 88.70(17) . . ?
C5 Ir C8 79.68(17) . . ?
C1 Ir C8 36.48(19) . . ?
C4 Ir Si7 92.63(14) . . ?
C5 Ir Si7 101.86(12) . . ?
C1 Ir Si7 143.04(17) . . ?
C8 Ir Si7 178.45(12) . . ?
C4 Ir Si3 157.87(15) . . ?
C5 Ir Si3 160.02(15) . . ?
C1 Ir Si3 100.51(13) . . ?
C8 Ir Si3 105.63(12) . . ?
Si7 Ir Si3 72.87(4) . . ?
Si3 Si1 Si4 66.99(5) . . ?
Si3 Si1 Si6 60.51(4) . . ?
Si4 Si1 Si6 81.82(5) . . ?
Si3 Si1 Si2 143.33(6) . . ?
Si4 Si1 Si2 133.40(6) . . ?
Si6 Si1 Si2 138.88(6) . . ?
C84 Si2 C69 107.68(19) . . ?
C84 Si2 Cl 112.58(14) . . ?
C69 Si2 Cl 100.89(15) . . ?
C84 Si2 Si1 109.94(13) . . ?
C69 Si2 Si1 125.85(15) . . ?
Cl Si2 Si1 99.03(6) . . ?
Si1 Si3 Ir 124.02(5) . . ?
Si1 Si3 Si6 60.98(4) . . ?
Ir Si3 Si6 174.93(6) . . ?
Si1 Si3 Si4 56.65(4) . . ?
Ir Si3 Si4 105.99(5) . . ?
Si6 Si3 Si4 77.23(5) . . ?
Si1 Si3 Si7 96.51(5) . . ?
Ir Si3 Si7 53.33(3) . . ?
Si6 Si3 Si7 128.97(5) . . ?
Si4 Si3 Si7 53.57(4) . . ?
Si1 Si4 Si5 94.54(5) . . ?
Si1 Si4 Si7 107.18(6) . . ?
Si5 Si4 Si7 127.52(6) . . ?
Si1 Si4 Si3 56.36(4) . . ?
Si5 Si4 Si3 87.95(5) . . ?
Si7 Si4 Si3 67.81(4) . . ?
C39 Si5 C54 104.36(17) . . ?
C39 Si5 Si6 125.51(13) . . ?
C54 Si5 Si6 112.58(13) . . ?
C39 Si5 Si4 108.04(12) . . ?
C54 Si5 Si4 126.85(14) . . ?
Si6 Si5 Si4 80.19(5) . . ?
C24 Si6 Si3 134.77(13) . . ?
C24 Si6 Si1 125.95(13) . . ?
Si3 Si6 Si1 58.50(4) . . ?
C24 Si6 Si5 127.40(13) . . ?
Si3 Si6 Si5 93.35(5) . . ?
Si1 Si6 Si5 93.93(5) . . ?
N2 Si7 N1 69.71(14) . . ?
N2 Si7 Ir 123.58(12) . . ?
N1 Si7 Ir 119.08(11) . . ?
N2 Si7 C9 34.77(14) . . ?
N1 Si7 C9 34.95(14) . . ?
Ir Si7 C9 128.70(10) . . ?
N2 Si7 Si4 111.81(11) . . ?
N1 Si7 Si4 115.56(12) . . ?
Ir Si7 Si4 111.43(5) . . ?
C9 Si7 Si4 119.87(11) . . ?
N2 Si7 Si3 154.60(12) . . ?
N1 Si7 Si3 135.42(11) . . ?
Ir Si7 Si3 53.80(3) . . ?
C9 Si7 Si3 170.12(12) . . ?
Si4 Si7 Si3 58.62(4) . . ?
C9 N1 C10 127.9(3) . . ?
C9 N1 Si7 90.9(2) . . ?
C10 N1 Si7 138.9(3) . . ?
C9 N2 C20 130.6(3) . . ?
C9 N2 Si7 92.3(2) . . ?
C20 N2 Si7 136.7(3) . . ?
C8 C1 C2 124.8(5) . . ?
C8 C1 Ir 73.2(3) . . ?
C2 C1 Ir 109.1(4) . . ?
C8 C1 H1 114.1 . . ?
C2 C1 H1 114.1 . . ?
Ir C1 H1 114.1 . . ?
C1 C2 C3 115.1(5) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 112.7(4) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 123.7(5) . . ?
C5 C4 Ir 71.9(3) . . ?
C3 C4 Ir 114.3(3) . . ?
C5 C4 H4 113.4 . . ?
C3 C4 H4 113.4 . . ?
Ir C4 H4 113.4 . . ?
C4 C5 C6 124.7(5) . . ?
C4 C5 Ir 70.4(3) . . ?
C6 C5 Ir 113.5(3) . . ?
C4 C5 H5 113.6 . . ?
C6 C5 H5 113.6 . . ?
Ir C5 H5 113.6 . . ?
C5 C6 C7 114.2(4) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 113.2(4) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 122.8(5) . . ?
C1 C8 Ir 70.3(3) . . ?
C7 C8 Ir 112.4(3) . . ?
C1 C8 H8 114.5 . . ?
C7 C8 H8 114.5 . . ?
Ir C8 H8 114.5 . . ?
N2 C9 N1 107.1(3) . . ?
N2 C9 C14 125.6(4) . . ?
N1 C9 C14 127.3(4) . . ?
N2 C9 Si7 52.96(19) . . ?
N1 C9 Si7 54.14(19) . . ?
C14 C9 Si7 178.5(3) . . ?
N1 C10 C11 105.3(3) . . ?
N1 C10 C12 110.7(4) . . ?
C11 C10 C12 109.3(4) . . ?
N1 C10 C13 112.1(4) . . ?
C11 C10 C13 109.6(4) . . ?
C12 C10 C13 109.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C9 121.1(4) . . ?
C19 C14 C9 119.7(4) . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N2 C20 C21 105.5(3) . . ?
N2 C20 C22 109.6(4) . . ?
C21 C20 C22 110.1(4) . . ?
N2 C20 C23 110.8(4) . . ?
C21 C20 C23 108.4(4) . . ?
C22 C20 C23 112.4(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.3(3) . . ?
C29 C24 Si6 120.1(3) . . ?
C25 C24 Si6 121.6(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 C30 118.5(4) . . ?
C24 C25 C30 122.3(3) . . ?
C25 C26 C27 122.6(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C26 117.7(4) . . ?
C28 C27 C33 120.7(4) . . ?
C26 C27 C33 121.6(4) . . ?
C27 C28 C29 122.7(4) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 C36 115.8(4) . . ?
C24 C29 C36 124.6(3) . . ?
C25 C30 C31 111.3(4) . . ?
C25 C30 C32 113.2(4) . . ?
C31 C30 C32 110.1(4) . . ?
C25 C30 H30 107.3 . . ?
C31 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 112.4(6) . . ?
C35 C33 C27 110.5(5) . . ?
C34 C33 C27 111.7(5) . . ?
C35 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C27 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C29 112.9(4) . . ?
C37 C36 C38 109.7(4) . . ?
C29 C36 C38 110.6(4) . . ?
C37 C36 H36 107.8 . . ?
C29 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 117.5(3) . . ?
C40 C39 Si5 126.9(3) . . ?
C44 C39 Si5 115.6(3) . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 C45 117.0(3) . . ?
C39 C40 C45 123.9(3) . . ?
C42 C41 C40 123.9(4) . . ?
C42 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C41 C42 C43 116.7(4) . . ?
C41 C42 C48 120.7(4) . . ?
C43 C42 C48 122.5(4) . . ?
C44 C43 C42 122.4(4) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C39 120.5(4) . . ?
C43 C44 C51 116.9(4) . . ?
C39 C44 C51 122.6(3) . . ?
C46 C45 C40 113.2(3) . . ?
C46 C45 C47 109.2(4) . . ?
C40 C45 C47 110.6(4) . . ?
C46 C45 H45 107.9 . . ?
C40 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C42 114.1(4) . . ?
C49 C48 C50 112.3(5) . . ?
C42 C48 C50 109.0(4) . . ?
C49 C48 H48 107.1 . . ?
C42 C48 H48 107.1 . . ?
C50 C48 H48 107.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C44 112.4(4) . . ?
C52 C51 C53 112.0(4) . . ?
C44 C51 C53 111.4(4) . . ?
C52 C51 H51 106.9 . . ?
C44 C51 H51 106.9 . . ?
C53 C51 H51 106.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 117.3(4) . . ?
C55 C54 Si5 117.6(3) . . ?
C59 C54 Si5 125.1(3) . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 C60 116.3(4) . . ?
C54 C55 C60 123.3(4) . . ?
C57 C56 C55 122.2(5) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 117.2(4) . . ?
C58 C57 C63 122.5(5) . . ?
C56 C57 C63 120.2(5) . . ?
C57 C58 C59 124.3(5) . . ?
C57 C58 H58 117.8 . . ?
C59 C58 H58 117.8 . . ?
C58 C59 C54 118.5(4) . . ?
C58 C59 C66 117.5(4) . . ?
C54 C59 C66 123.9(4) . . ?
C55 C60 C61 111.9(4) . . ?
C55 C60 C62 111.0(4) . . ?
C61 C60 C62 111.0(4) . . ?
C55 C60 H60 107.6 . . ?
C61 C60 H60 107.6 . . ?
C62 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C65 118.0(8) . . ?
C64 C63 C57 111.2(7) . . ?
C65 C63 C57 111.2(6) . . ?
C64 C63 H63 105.1 . . ?
C65 C63 H63 105.1 . . ?
C57 C63 H63 105.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C59 112.7(4) . . ?
C67 C66 C68 108.6(4) . . ?
C59 C66 C68 112.6(4) . . ?
C67 C66 H66 107.6 . . ?
C59 C66 H66 107.6 . . ?
C68 C66 H66 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 118.2(4) . . ?
C70 C69 Si2 125.1(3) . . ?
C74 C69 Si2 116.6(4) . . ?
C71 C70 C69 118.7(5) . . ?
C71 C70 C75 117.5(4) . . ?
C69 C70 C75 123.8(4) . . ?
C72 C71 C70 123.5(5) . . ?
C72 C71 H71 118.3 . . ?
C70 C71 H71 118.3 . . ?
C73 C72 C71 117.2(5) . . ?
C73 C72 C78 122.6(7) . . ?
C71 C72 C78 120.1(7) . . ?
C72 C73 C74 124.3(5) . . ?
C72 C73 H73 117.8 . . ?
C74 C73 H73 117.8 . . ?
C73 C74 C69 117.8(5) . . ?
C73 C74 C81 117.4(5) . . ?
C69 C74 C81 124.7(4) . . ?
C70 C75 C77 111.6(4) . . ?
C70 C75 C76 110.9(4) . . ?
C77 C75 C76 110.0(4) . . ?
C70 C75 H75 108.1 . . ?
C77 C75 H75 108.1 . . ?
C76 C75 H75 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79A C78 C80A 129.6(13) . . ?
C79B C78 C80B 131.9(12) . . ?
C79B C78 C72 114.4(10) . . ?
C79A C78 C72 112.2(11) . . ?
C80A C78 C72 118.0(9) . . ?
C80B C78 C72 112.8(8) . . ?
C79A C78 H78A 91.5 . . ?
C80A C78 H78A 91.6 . . ?
C72 C78 H78A 91.6 . . ?
C79B C78 H78B 93.0 . . ?
C80B C78 H78B 93.1 . . ?
C72 C78 H78B 93.0 . . ?
C78 C79A H79A 109.5 . . ?
C78 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C78 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C78 C80A H80A 109.5 . . ?
C78 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C78 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C78 C79B H79D 109.5 . . ?
C78 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C78 C80B H80D 109.5 . . ?
C78 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C78 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C83 C81 C74 110.8(5) . . ?
C83 C81 C82 111.4(5) . . ?
C74 C81 C82 112.1(5) . . ?
C83 C81 H81 107.4 . . ?
C74 C81 H81 107.4 . . ?
C82 C81 H81 107.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 118.6(4) . . ?
C89 C84 Si2 125.4(3) . . ?
C85 C84 Si2 115.8(3) . . ?
C86 C85 C84 119.1(5) . . ?
C86 C85 C90 117.2(4) . . ?
C84 C85 C90 123.6(4) . . ?
C87 C86 C85 123.0(5) . . ?
C87 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
C86 C87 C88 116.9(5) . . ?
C86 C87 C93 125.2(6) . . ?
C88 C87 C93 117.8(6) . . ?
C89 C88 C87 123.4(5) . . ?
C89 C88 H88 118.3 . . ?
C87 C88 H88 118.3 . . ?
C88 C89 C84 118.6(5) . . ?
C88 C89 C96 117.0(4) . . ?
C84 C89 C96 124.4(4) . . ?
C92 C90 C91 111.0(4) . . ?
C92 C90 C85 113.2(4) . . ?
C91 C90 C85 111.4(4) . . ?
C92 C90 H90 107.0 . . ?
C91 C90 H90 107.0 . . ?
C85 C90 H90 107.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95B C93 C94B 118.5(12) . . ?
C94A C93 C95A 97.5(17) . . ?
C95B C93 C87 113.1(9) . . ?
C94A C93 C87 112.4(12) . . ?
C94B C93 C87 113.5(6) . . ?
C95A C93 C87 102.1(11) . . ?
C94A C93 H93A 114.3 . . ?
C95A C93 H93A 114.3 . . ?
C87 C93 H93A 114.3 . . ?
C95B C93 H93B 103.1 . . ?
C94B C93 H93B 103.0 . . ?
C87 C93 H93B 103.0 . . ?
C93 C94A H94A 109.5 . . ?
C93 C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C93 C94A H94C 109.4 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C93 C95A H95A 109.4 . . ?
C93 C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
C93 C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C93 C94B H94D 109.5 . . ?
C93 C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93 C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C93 C95B H95D 109.4 . . ?
C93 C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93 C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C89 C96 C97 111.8(4) . . ?
C89 C96 C98 112.2(4) . . ?
C97 C96 C98 110.5(4) . . ?
C89 C96 H96 107.3 . . ?
C97 C96 H96 107.3 . . ?
C98 C96 H96 107.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100_1 C99_1 C101_1 29.0(14) . . ?
C100_1 C99_1 H99A_1 109.5 . . ?
C101_1 C99_1 H99A_1 138.4 . . ?
C100_1 C99_1 H99B_1 109.5 . . ?
C101_1 C99_1 H99B_1 93.6 . . ?
H99A_1 C99_1 H99B_1 109.5 . . ?
C100_1 C99_1 H99C_1 109.5 . . ?
C101_1 C99_1 H99C_1 93.6 . . ?
H99A_1 C99_1 H99C_1 109.5 . . ?
H99B_1 C99_1 H99C_1 109.5 . . ?
C101_1 C100_1 C99_1 121(3) . . ?
C101_1 C100_1 C102_1 26.9(14) . . ?
C99_1 C100_1 C102_1 148(2) . . ?
C101_1 C100_1 H1A0_1 107.0 . . ?
C99_1 C100_1 H1A0_1 107.0 . . ?
C102_1 C100_1 H1A0_1 92.0 . . ?
C101_1 C100_1 H1B0_1 107.0 . . ?
C99_1 C100_1 H1B0_1 107.0 . . ?
C102_1 C100_1 H1B0_1 90.9 . . ?
H1A0_1 C100_1 H1B0_1 106.8 . . ?
C102_1 C101_1 C100_1 125(3) . . ?
C102_1 C101_1 C99_1 155(2) . . ?
C100_1 C101_1 C99_1 29.8(14) . . ?
C102_1 C101_1 C103_1 18.5(17) . . ?
C100_1 C101_1 C103_1 140(2) . . ?
C99_1 C101_1 C103_1 167.4(17) . . ?
C102_1 C101_1 H1A1_1 106.0 . . ?
C100_1 C101_1 H1A1_1 106.0 . . ?
C99_1 C101_1 H1A1_1 87.9 . . ?
C103_1 C101_1 H1A1_1 104.6 . . ?
C102_1 C101_1 H1B1_1 106.0 . . ?
C100_1 C101_1 H1B1_1 106.0 . . ?
C99_1 C101_1 H1B1_1 89.1 . . ?
C103_1 C101_1 H1B1_1 89.0 . . ?
H1A1_1 C101_1 H1B1_1 106.3 . . ?
C101_1 C102_1 C103_1 143(4) . . ?
C101_1 C102_1 C100_1 27.6(15) . . ?
C103_1 C102_1 C100_1 161(3) . . ?
C101_1 C102_1 C104_1 128(2) . . ?
C103_1 C102_1 C104_1 28.0(14) . . ?
C100_1 C102_1 C104_1 155.5(18) . . ?
C101_1 C102_1 H1A2_1 101.2 . . ?
C103_1 C102_1 H1A2_1 101.2 . . ?
C100_1 C102_1 H1A2_1 98.0 . . ?
C104_1 C102_1 H1A2_1 84.7 . . ?
C101_1 C102_1 H1B2_1 101.2 . . ?
C103_1 C102_1 H1B2_1 101.2 . . ?
C100_1 C102_1 H1B2_1 75.5 . . ?
C104_1 C102_1 H1B2_1 127.6 . . ?
H1A2_1 C102_1 H1B2_1 104.5 . . ?
C102_1 C103_1 C104_1 125(3) . . ?
C102_1 C103_1 C101_1 18.5(18) . . ?
C104_1 C103_1 C101_1 118(2) . . ?
C102_1 C103_1 H1A3_1 106.1 . . ?
C104_1 C103_1 H1A3_1 106.0 . . ?
C101_1 C103_1 H1A3_1 123.8 . . ?
C102_1 C103_1 H1B3_1 106.0 . . ?
C104_1 C103_1 H1B3_1 106.0 . . ?
C101_1 C103_1 H1B3_1 94.3 . . ?
H1A3_1 C103_1 H1B3_1 106.3 . . ?
C103_1 C104_1 C102_1 26.9(13) . . ?
C103_1 C104_1 H10A_1 109.5 . . ?
C102_1 C104_1 H10A_1 136.4 . . ?
C103_1 C104_1 H10B_1 109.5 . . ?
C102_1 C104_1 H10B_1 94.8 . . ?
H10A_1 C104_1 H10B_1 109.5 . . ?
C103_1 C104_1 H10C_1 109.5 . . ?
C102_1 C104_1 H10C_1 94.8 . . ?
H10A_1 C104_1 H10C_1 109.5 . . ?
H10B_1 C104_1 H10C_1 109.5 . . ?

_refine_diff_density_max         2.194
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.104


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 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_sh3984
_database_code_depnum_ccdc_archive 'CCDC 2000914'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C91 H138 Cl N2 O Rh Si7, 2(C7 H8)'
_chemical_formula_sum            'C105 H154 Cl N2 O Rh Si7'
_chemical_formula_weight         1795.28

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   14.9387(8)
_cell_length_b                   17.6518(9)
_cell_length_c                   21.0713(11)
_cell_angle_alpha                102.165(3)
_cell_angle_beta                 92.721(3)
_cell_angle_gamma                108.260(3)
_cell_volume                     5119.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6703
_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      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86147
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             23261
_reflns_number_gt                16043
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0544P)²+0.6579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23261
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.14349(2) 0.64922(2) 0.70624(2) 0.01536(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06631(5) 0.82518(5) 0.66844(4) 0.0370(2) Uani 1 1 d . . . . .
Si1 Si 0.27361(5) 0.75696(4) 0.79516(4) 0.01670(16) Uani 1 1 d . . . . .
Si4 Si 0.32540(5) 0.67778(4) 0.71532(4) 0.01685(16) Uani 1 1 d . . . . .
Si3 Si 0.17133(5) 0.77211(4) 0.68246(4) 0.01892(16) Uani 1 1 d . . . . .
Si6 Si 0.32116(5) 0.86029(4) 0.72748(4) 0.01750(16) Uani 1 1 d . . . . .
Si2 Si 0.11889(5) 0.68830(4) 0.81784(4) 0.01620(15) Uani 1 1 d . . . . .
Si5 Si 0.41185(5) 0.78358(4) 0.66970(4) 0.01680(16) Uani 1 1 d . . . . .
Si7 Si 0.21694(5) 0.55108(4) 0.68181(4) 0.01652(16) Uani 1 1 d . . . . .
N1 N 0.25128(14) 0.46744(12) 0.70304(11) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.21078(15) 0.47547(13) 0.60657(10) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.23506(17) 0.42697(15) 0.64065(13) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.30286(19) 0.45413(16) 0.75993(13) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.3057(2) 0.52211(17) 0.81864(13) 0.0264(6) Uani 1 1 d . . . . .
H3A H 0.340184 0.575509 0.810203 0.040 Uiso 1 1 calc R U . . .
H3B H 0.338113 0.514987 0.857397 0.040 Uiso 1 1 calc R U . . .
H3C H 0.240768 0.519658 0.826192 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2525(2) 0.37120(18) 0.77374(15) 0.0346(8) Uani 1 1 d . . . . .
H4A H 0.186831 0.366767 0.780719 0.052 Uiso 1 1 calc R U . . .
H4B H 0.285516 0.365850 0.813017 0.052 Uiso 1 1 calc R U . . .
H4C H 0.252624 0.327433 0.736417 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4044(2) 0.4611(2) 0.74633(15) 0.0349(7) Uani 1 1 d . . . . .
H5A H 0.403101 0.415983 0.709715 0.052 Uiso 1 1 calc R U . . .
H5B H 0.440339 0.458197 0.785364 0.052 Uiso 1 1 calc R U . . .
H5C H 0.434919 0.513697 0.735210 0.052 Uiso 1 1 calc R U . . .
C6 C 0.16356(19) 0.45678(16) 0.53848(13) 0.0218(6) Uani 1 1 d . . . . .
C7 C 0.1747(2) 0.53950(17) 0.52336(14) 0.0295(7) Uani 1 1 d . . . . .
H7A H 0.146322 0.570645 0.555653 0.044 Uiso 1 1 calc R U . . .
H7B H 0.142589 0.530980 0.479511 0.044 Uiso 1 1 calc R U . . .
H7C H 0.242310 0.570211 0.525170 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2114(2) 0.41070(19) 0.48923(14) 0.0321(7) Uani 1 1 d . . . . .
H8A H 0.279892 0.440444 0.495242 0.048 Uiso 1 1 calc R U . . .
H8B H 0.184897 0.406640 0.444729 0.048 Uiso 1 1 calc R U . . .
H8C H 0.200303 0.355440 0.496111 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0590(2) 0.40708(19) 0.53517(15) 0.0343(7) Uani 1 1 d . . . . .
H9A H 0.053349 0.354266 0.545434 0.051 Uiso 1 1 calc R U . . .
H9B H 0.027189 0.397485 0.491043 0.051 Uiso 1 1 calc R U . . .
H9C H 0.029213 0.437509 0.566900 0.051 Uiso 1 1 calc R U . . .
C10 C 0.24033(18) 0.34383(16) 0.61315(13) 0.0204(6) Uani 1 1 d . . . . .
C11 C 0.1628(2) 0.27546(17) 0.61227(14) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.107777 0.281585 0.630476 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1659(2) 0.19758(18) 0.58452(16) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.112651 0.150236 0.583139 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2464(2) 0.18959(18) 0.55911(15) 0.0343(8) Uani 1 1 d . . . . .
H13 H 0.248206 0.136401 0.539907 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3242(2) 0.25704(18) 0.56102(14) 0.0314(7) Uani 1 1 d . . . . .
H14 H 0.379825 0.250524 0.544057 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3212(2) 0.33487(17) 0.58788(14) 0.0254(6) Uani 1 1 d . . . . .
H15 H 0.374574 0.381951 0.588919 0.030 Uiso 1 1 calc R U . . .
C16 C 0.02158(19) 0.58736(17) 0.66581(13) 0.0224(6) Uani 1 1 d . . . . .
O1 O -0.05276(14) 0.54736(13) 0.63958(10) 0.0358(5) Uani 1 1 d . . . . .
C17 C 0.36909(18) 0.97566(15) 0.76483(13) 0.0196(6) Uani 1 1 d . . . . .
C18 C 0.33133(19) 1.03093(16) 0.74224(14) 0.0243(6) Uani 1 1 d . . . . .
C19 C 0.3610(2) 1.11289(17) 0.77583(15) 0.0294(7) Uani 1 1 d . . . . .
H19 H 0.335472 1.149177 0.759771 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4258(2) 1.14396(17) 0.83136(15) 0.0293(7) Uani 1 1 d . . . . .
C21 C 0.4639(2) 1.08994(17) 0.85226(15) 0.0287(7) Uani 1 1 d . . . . .
H21 H 0.508974 1.109938 0.890373 0.034 Uiso 1 1 calc R U . . .
C22 C 0.43912(18) 1.00799(16) 0.81986(14) 0.0214(6) Uani 1 1 d . . . . .
C23 C 0.2602(2) 1.00673(17) 0.68180(15) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.237098 0.945448 0.667064 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3100(3) 1.0413(2) 0.62678(17) 0.0491(10) Uani 1 1 d . . . . .
H24A H 0.335001 1.101350 0.640532 0.074 Uiso 1 1 calc R U . . .
H24B H 0.264308 1.024519 0.587317 0.074 Uiso 1 1 calc R U . . .
H24C H 0.362333 1.019930 0.617419 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1745(2) 1.0339(2) 0.69490(18) 0.0462(9) Uani 1 1 d . . . . .
H25A H 0.144941 1.011940 0.730638 0.069 Uiso 1 1 calc R U . . .
H25B H 0.128533 1.013312 0.655339 0.069 Uiso 1 1 calc R U . . .
H25C H 0.194840 1.094044 0.707157 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4546(2) 1.23329(17) 0.86813(17) 0.0393(8) Uani 1 1 d D . . . .
H26A H 0.474162 1.224865 0.911446 0.047 Uiso 0.216(10) 1 calc R U P A 1
H26B H 0.500157 1.243469 0.907786 0.047 Uiso 0.784(10) 1 calc R U P A 2
C27A C 0.5543(10) 1.2782(11) 0.8547(13) 0.065(5) Uani 0.216(10) 1 d D U P A 1
H27A H 0.573699 1.336060 0.878219 0.098 Uiso 0.216(10) 1 calc R U P A 1
H27B H 0.598762 1.252991 0.869510 0.098 Uiso 0.216(10) 1 calc R U P A 1
H27C H 0.554695 1.274458 0.807613 0.098 Uiso 0.216(10) 1 calc R U P A 1
C27B C 0.5005(5) 1.2892(3) 0.8240(3) 0.065(2) Uani 0.784(10) 1 d D U P A 2
H27D H 0.518830 1.346733 0.848270 0.097 Uiso 0.784(10) 1 calc R U P A 2
H27E H 0.557071 1.277072 0.809736 0.097 Uiso 0.784(10) 1 calc R U P A 2
H27F H 0.455150 1.279807 0.785654 0.097 Uiso 0.784(10) 1 calc R U P A 2
C28 C 0.3683(3) 1.2567(2) 0.8882(2) 0.0727(13) Uani 1 1 d D . . . .
H28A H 0.324831 1.248315 0.849055 0.109 Uiso 1 1 calc R U . . .
H28B H 0.388892 1.314586 0.911853 0.109 Uiso 1 1 calc R U . . .
H28C H 0.335550 1.222301 0.916585 0.109 Uiso 1 1 calc R U . . .
C29 C 0.48992(18) 0.95723(16) 0.84725(13) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.473463 0.902891 0.815199 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4571(2) 0.94126(18) 0.91187(14) 0.0287(7) Uani 1 1 d . . . . .
H30A H 0.466415 0.993706 0.942950 0.043 Uiso 1 1 calc R U . . .
H30B H 0.494212 0.911738 0.929561 0.043 Uiso 1 1 calc R U . . .
H30C H 0.389666 0.908059 0.904762 0.043 Uiso 1 1 calc R U . . .
C31 C 0.59759(19) 0.99766(18) 0.85502(15) 0.0308(7) Uani 1 1 d . . . . .
H31A H 0.617300 1.010007 0.813594 0.046 Uiso 1 1 calc R U . . .
H31B H 0.628233 0.960247 0.867136 0.046 Uiso 1 1 calc R U . . .
H31C H 0.616369 1.048694 0.889314 0.046 Uiso 1 1 calc R U . . .
C32 C 0.04585(17) 0.75550(15) 0.85806(13) 0.0185(6) Uani 1 1 d . . . . .
C33 C 0.08484(18) 0.83545(16) 0.90016(14) 0.0217(6) Uani 1 1 d . . . . .
C34 C 0.0273(2) 0.86793(17) 0.93927(15) 0.0275(7) Uani 1 1 d . . . . .
H34 H 0.055588 0.920299 0.968474 0.033 Uiso 1 1 calc R U . . .
C35 C -0.06855(18) 0.82855(16) 0.93820(14) 0.0230(6) Uani 1 1 d . . . . .
C36 C -0.10837(19) 0.75559(16) 0.89248(14) 0.0233(6) Uani 1 1 d . . . . .
H36 H -0.175135 0.729092 0.888003 0.028 Uiso 1 1 calc R U . . .
C37 C -0.05433(18) 0.71889(16) 0.85228(13) 0.0201(6) Uani 1 1 d . . . . .
C38 C 0.18372(19) 0.89455(17) 0.90018(15) 0.0296(7) Uani 1 1 d . . . . .
H38 H 0.223154 0.861558 0.880103 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1764(2) 0.95151(19) 0.85632(18) 0.0405(8) Uani 1 1 d . . . . .
H39A H 0.150730 0.918922 0.811729 0.061 Uiso 1 1 calc R U . . .
H39B H 0.239596 0.990456 0.855943 0.061 Uiso 1 1 calc R U . . .
H39C H 0.134156 0.981722 0.873109 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2352(2) 0.94537(18) 0.96750(17) 0.0397(8) Uani 1 1 d . . . . .
H40A H 0.199977 0.980936 0.987212 0.060 Uiso 1 1 calc R U . . .
H40B H 0.299325 0.979230 0.962844 0.060 Uiso 1 1 calc R U . . .
H40C H 0.239146 0.908536 0.995608 0.060 Uiso 1 1 calc R U . . .
C41 C -0.1241(2) 0.86549(18) 0.98703(15) 0.0313(7) Uani 1 1 d . . . . .
H41 H -0.099846 0.926377 0.992421 0.038 Uiso 1 1 calc R U . . .
C42 C -0.1052(2) 0.8482(2) 1.05347(16) 0.0450(9) Uani 1 1 d . . . . .
H42A H -0.138231 0.874790 1.085389 0.068 Uiso 1 1 calc R U . . .
H42B H -0.036741 0.869963 1.067980 0.068 Uiso 1 1 calc R U . . .
H42C H -0.128317 0.788817 1.049691 0.068 Uiso 1 1 calc R U . . .
C43 C -0.2301(2) 0.8362(2) 0.96590(17) 0.0377(8) Uani 1 1 d . . . . .
H43A H -0.256957 0.777413 0.964114 0.057 Uiso 1 1 calc R U . . .
H43B H -0.241815 0.845611 0.922525 0.057 Uiso 1 1 calc R U . . .
H43C H -0.260202 0.866650 0.997406 0.057 Uiso 1 1 calc R U . . .
C44 C -0.10851(18) 0.64456(16) 0.79845(13) 0.0219(6) Uani 1 1 d . . . . .
H44 H -0.066111 0.610995 0.786968 0.026 Uiso 1 1 calc R U . . .
C45 C -0.20046(19) 0.58912(17) 0.81682(15) 0.0281(7) Uani 1 1 d . . . . .
H45A H -0.188159 0.580330 0.860333 0.042 Uiso 1 1 calc R U . . .
H45B H -0.222618 0.536153 0.784676 0.042 Uiso 1 1 calc R U . . .
H45C H -0.249239 0.615537 0.817162 0.042 Uiso 1 1 calc R U . . .
C46 C -0.13115(19) 0.67363(18) 0.73782(14) 0.0283(7) Uani 1 1 d . . . . .
H46A H -0.172105 0.707304 0.748044 0.042 Uiso 1 1 calc R U . . .
H46B H -0.163855 0.625844 0.701910 0.042 Uiso 1 1 calc R U . . .
H46C H -0.071962 0.706313 0.724778 0.042 Uiso 1 1 calc R U . . .
C47 C 0.11676(17) 0.61055(16) 0.87128(13) 0.0178(5) Uani 1 1 d . . . . .
C48 C 0.17460(18) 0.63938(16) 0.93230(13) 0.0194(6) Uani 1 1 d . . . . .
C49 C 0.18520(19) 0.58466(17) 0.96846(14) 0.0242(6) Uani 1 1 d . . . . .
H49 H 0.224882 0.605912 1.009105 0.029 Uiso 1 1 calc R U . . .
C50 C 0.14078(19) 0.50110(17) 0.94801(14) 0.0232(6) Uani 1 1 d . . . . .
C51 C 0.08182(19) 0.47279(16) 0.88917(13) 0.0227(6) Uani 1 1 d . . . . .
H51 H 0.049062 0.415475 0.874354 0.027 Uiso 1 1 calc R U . . .
C52 C 0.06841(18) 0.52464(16) 0.85073(13) 0.0190(6) Uani 1 1 d . . . . .
C53 C 0.22602(19) 0.73019(17) 0.96395(13) 0.0244(6) Uani 1 1 d . . . . .
H53 H 0.212907 0.762563 0.933164 0.029 Uiso 1 1 calc R U . . .
C54 C 0.1864(2) 0.75607(19) 1.02759(16) 0.0435(9) Uani 1 1 d . . . . .
H54A H 0.187473 0.718500 1.055629 0.065 Uiso 1 1 calc R U . . .
H54B H 0.120859 0.754168 1.017527 0.065 Uiso 1 1 calc R U . . .
H54C H 0.225389 0.812114 1.050332 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3333(2) 0.7498(2) 0.97493(16) 0.0378(8) Uani 1 1 d . . . . .
H55A H 0.364044 0.808925 0.992731 0.057 Uiso 1 1 calc R U . . .
H55B H 0.356295 0.733027 0.933236 0.057 Uiso 1 1 calc R U . . .
H55C H 0.348439 0.719899 1.005895 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1527(2) 0.44287(18) 0.98877(14) 0.0289(7) Uani 1 1 d . . . . .
H56 H 0.191899 0.476728 1.031039 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0581(2) 0.3915(2) 1.00454(17) 0.0422(9) Uani 1 1 d . . . . .
H57A H 0.018090 0.357861 0.963826 0.063 Uiso 1 1 calc R U . . .
H57B H 0.026413 0.427769 1.028211 0.063 Uiso 1 1 calc R U . . .
H57C H 0.068693 0.355724 1.031781 0.063 Uiso 1 1 calc R U . . .
C58 C 0.2062(2) 0.38825(19) 0.95444(16) 0.0367(8) Uani 1 1 d . . . . .
H58A H 0.166605 0.350632 0.914843 0.055 Uiso 1 1 calc R U . . .
H58B H 0.220972 0.356483 0.983925 0.055 Uiso 1 1 calc R U . . .
H58C H 0.265333 0.422592 0.942529 0.055 Uiso 1 1 calc R U . . .
C59 C -0.00636(18) 0.48174(16) 0.79100(13) 0.0204(6) Uani 1 1 d . . . . .
H59 H -0.011392 0.524099 0.767411 0.024 Uiso 1 1 calc R U . . .
C60 C -0.10306(19) 0.44419(18) 0.81346(15) 0.0298(7) Uani 1 1 d . . . . .
H60A H -0.102367 0.397432 0.831395 0.045 Uiso 1 1 calc R U . . .
H60B H -0.152731 0.425477 0.776117 0.045 Uiso 1 1 calc R U . . .
H60C H -0.115926 0.485626 0.847243 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0159(2) 0.41461(16) 0.74287(14) 0.0263(6) Uani 1 1 d . . . . .
H61A H 0.079200 0.437089 0.729929 0.040 Uiso 1 1 calc R U . . .
H61B H -0.031479 0.393969 0.704065 0.040 Uiso 1 1 calc R U . . .
H61C H 0.014387 0.369549 0.763613 0.040 Uiso 1 1 calc R U . . .
C62 C 0.40440(18) 0.74112(16) 0.57721(13) 0.0193(6) Uani 1 1 d . . . . .
C63 C 0.35333(19) 0.75792(17) 0.52640(14) 0.0240(6) Uani 1 1 d . . . . .
C64 C 0.3520(2) 0.71921(18) 0.46148(14) 0.0293(7) Uani 1 1 d . . . . .
H64 H 0.316956 0.731467 0.428543 0.035 Uiso 1 1 calc R U . . .
C65 C 0.3991(2) 0.66394(18) 0.44261(14) 0.0291(7) Uani 1 1 d . . . . .
C66 C 0.44878(19) 0.64734(17) 0.49224(14) 0.0261(6) Uani 1 1 d . . . . .
H66 H 0.482211 0.609640 0.480779 0.031 Uiso 1 1 calc R U . . .
C67 C 0.45183(18) 0.68309(16) 0.55750(13) 0.0211(6) Uani 1 1 d . . . . .
C68 C 0.2971(2) 0.81715(18) 0.53771(15) 0.0287(7) Uani 1 1 d . . . . .
H68 H 0.307183 0.844025 0.585467 0.034 Uiso 1 1 calc R U . . .
C69 C 0.3311(2) 0.88467(19) 0.49990(16) 0.0391(8) Uani 1 1 d . . . . .
H69A H 0.398210 0.916238 0.514907 0.059 Uiso 1 1 calc R U . . .
H69B H 0.293270 0.921379 0.507739 0.059 Uiso 1 1 calc R U . . .
H69C H 0.323560 0.859356 0.453012 0.059 Uiso 1 1 calc R U . . .
C70 C 0.1908(2) 0.7713(2) 0.51774(16) 0.0389(8) Uani 1 1 d . . . . .
H70A H 0.179178 0.746507 0.470622 0.058 Uiso 1 1 calc R U . . .
H70B H 0.155669 0.809926 0.528156 0.058 Uiso 1 1 calc R U . . .
H70C H 0.169516 0.728163 0.541649 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3957(2) 0.61936(19) 0.37241(15) 0.0388(8) Uani 1 1 d D . . . .
H71A H 0.455372 0.605600 0.377115 0.047 Uiso 0.22(2) 1 calc R U P B 1
H71B H 0.460044 0.614912 0.366369 0.047 Uiso 0.78(2) 1 calc R U P B 2
C72A C 0.427(3) 0.6795(13) 0.3291(12) 0.062(5) Uani 0.22(2) 1 d D U P B 1
H72A H 0.385422 0.712644 0.330526 0.093 Uiso 0.22(2) 1 calc R U P B 1
H72B H 0.424351 0.648989 0.284004 0.093 Uiso 0.22(2) 1 calc R U P B 1
H72C H 0.492761 0.715583 0.344934 0.093 Uiso 0.22(2) 1 calc R U P B 1
C72B C 0.3705(10) 0.6611(5) 0.3208(3) 0.062(3) Uani 0.78(2) 1 d D U P B 2
H72D H 0.306002 0.663173 0.323758 0.093 Uiso 0.78(2) 1 calc R U P B 2
H72E H 0.373757 0.629743 0.277165 0.093 Uiso 0.78(2) 1 calc R U P B 2
H72F H 0.415527 0.717020 0.328404 0.093 Uiso 0.78(2) 1 calc R U P B 2
C73 C 0.3252(3) 0.5330(2) 0.3580(2) 0.0695(12) Uani 1 1 d D . . . .
H73A H 0.336169 0.506112 0.392393 0.104 Uiso 1 1 calc R U . . .
H73B H 0.333430 0.501785 0.315667 0.104 Uiso 1 1 calc R U . . .
H73C H 0.260509 0.535363 0.356623 0.104 Uiso 1 1 calc R U . . .
C74 C 0.51065(18) 0.65800(16) 0.60564(14) 0.0222(6) Uani 1 1 d . . . . .
H74 H 0.502790 0.684468 0.650930 0.027 Uiso 1 1 calc R U . . .
C75 C 0.61626(19) 0.68906(19) 0.59759(15) 0.0306(7) Uani 1 1 d . . . . .
H75A H 0.625901 0.664267 0.553387 0.046 Uiso 1 1 calc R U . . .
H75B H 0.652611 0.673835 0.629780 0.046 Uiso 1 1 calc R U . . .
H75C H 0.637900 0.748960 0.604463 0.046 Uiso 1 1 calc R U . . .
C76 C 0.4758(2) 0.56510(17) 0.59839(15) 0.0324(7) Uani 1 1 d . . . . .
H76A H 0.407833 0.546285 0.602773 0.049 Uiso 1 1 calc R U . . .
H76B H 0.510841 0.551663 0.632496 0.049 Uiso 1 1 calc R U . . .
H76C H 0.486401 0.537766 0.555264 0.049 Uiso 1 1 calc R U . . .
C77 C 0.54384(18) 0.83488(15) 0.70366(13) 0.0190(6) Uani 1 1 d . . . . .
C78 C 0.59542(18) 0.90248(16) 0.67978(14) 0.0215(6) Uani 1 1 d . . . . .
C79 C 0.69171(19) 0.94231(17) 0.70048(15) 0.0264(6) Uani 1 1 d . . . . .
H79 H 0.724607 0.987260 0.683005 0.032 Uiso 1 1 calc R U . . .
C80 C 0.74156(18) 0.91899(17) 0.74563(15) 0.0256(6) Uani 1 1 d . . . . .
C81 C 0.69112(18) 0.85189(16) 0.76865(14) 0.0236(6) Uani 1 1 d . . . . .
H81 H 0.724016 0.834045 0.799031 0.028 Uiso 1 1 calc R U . . .
C82 C 0.59551(18) 0.80967(16) 0.74969(13) 0.0198(6) Uani 1 1 d . . . . .
C83 C 0.5516(2) 0.93475(17) 0.62875(14) 0.0260(6) Uani 1 1 d . . . . .
H83 H 0.481679 0.904419 0.621379 0.031 Uiso 1 1 calc R U . . .
C84 C 0.5656(2) 1.02645(17) 0.65207(17) 0.0350(8) Uani 1 1 d . . . . .
H84A H 0.633561 1.058020 0.658326 0.052 Uiso 1 1 calc R U . . .
H84B H 0.539337 1.036300 0.693575 0.052 Uiso 1 1 calc R U . . .
H84C H 0.532885 1.043679 0.619212 0.052 Uiso 1 1 calc R U . . .
C85 C 0.5907(2) 0.9167(2) 0.56364(15) 0.0375(8) Uani 1 1 d . . . . .
H85A H 0.560915 0.936798 0.531301 0.056 Uiso 1 1 calc R U . . .
H85B H 0.576683 0.857315 0.548225 0.056 Uiso 1 1 calc R U . . .
H85C H 0.659587 0.944375 0.569638 0.056 Uiso 1 1 calc R U . . .
C86 C 0.8451(2) 0.96533(18) 0.76983(17) 0.0385(8) Uani 1 1 d D . . . .
H86A H 0.869629 1.008589 0.745092 0.046 Uiso 0.74(4) 1 calc R U P C 1
H86B H 0.859861 1.012909 0.748822 0.046 Uiso 0.26(4) 1 calc R U P C 2
C87 C 0.8579(3) 1.0056(3) 0.84269(19) 0.0710(13) Uani 1 1 d D . . . .
H87A H 0.816962 1.039614 0.850906 0.106 Uiso 1 1 calc R U . . .
H87B H 0.924390 1.040177 0.856519 0.106 Uiso 1 1 calc R U . . .
H87C H 0.840737 0.963067 0.867456 0.106 Uiso 1 1 calc R U . . .
C88A C 0.9075(6) 0.9105(6) 0.7641(12) 0.063(3) Uani 0.74(4) 1 d D U P C 1
H88A H 0.973462 0.944278 0.780559 0.094 Uiso 0.74(4) 1 calc R U P C 1
H88B H 0.885208 0.869538 0.789878 0.094 Uiso 0.74(4) 1 calc R U P C 1
H88C H 0.903607 0.882523 0.718109 0.094 Uiso 0.74(4) 1 calc R U P C 1
C88B C 0.900(2) 0.9122(18) 0.734(2) 0.060(5) Uani 0.26(4) 1 d D U P C 2
H88D H 0.968121 0.939347 0.748368 0.090 Uiso 0.26(4) 1 calc R U P C 2
H88E H 0.879616 0.858485 0.745386 0.090 Uiso 0.26(4) 1 calc R U P C 2
H88F H 0.887028 0.904657 0.687134 0.090 Uiso 0.26(4) 1 calc R U P C 2
C89 C 0.55201(18) 0.73700(16) 0.77995(14) 0.0208(6) Uani 1 1 d . . . . .
H89 H 0.489927 0.702978 0.753030 0.025 Uiso 1 1 calc R U . . .
C90 C 0.53123(19) 0.76437(18) 0.84965(14) 0.0271(7) Uani 1 1 d . . . . .
H90A H 0.589897 0.802014 0.876578 0.041 Uiso 1 1 calc R U . . .
H90B H 0.506325 0.716247 0.867873 0.041 Uiso 1 1 calc R U . . .
H90C H 0.484126 0.792442 0.849303 0.041 Uiso 1 1 calc R U . . .
C91 C 0.61298(19) 0.68158(17) 0.77898(15) 0.0274(7) Uani 1 1 d . . . . .
H91A H 0.671050 0.710788 0.809576 0.041 Uiso 1 1 calc R U . . .
H91B H 0.629751 0.666857 0.734739 0.041 Uiso 1 1 calc R U . . .
H91C H 0.577211 0.631589 0.792024 0.041 Uiso 1 1 calc R U . . .
C92_1 C 0.8330(3) 0.2024(2) 0.7610(2) 0.0594(11) Uani 1 1 d . . . . .
C93_1 C 0.8460(3) 0.1867(2) 0.6938(2) 0.0716(13) Uani 1 1 d . . . . .
H93_1 H 0.798784 0.184683 0.661031 0.086 Uiso 1 1 calc R U . . .
C94_1 C 0.9304(4) 0.1745(3) 0.6777(2) 0.0748(15) Uani 1 1 d . . . . .
H94_1 H 0.939062 0.162765 0.632771 0.090 Uiso 1 1 calc R U . . .
C95_1 C 1.0001(4) 0.1783(3) 0.7216(3) 0.0834(16) Uani 1 1 d . . . . .
H95_1 H 1.056880 0.170218 0.707985 0.100 Uiso 1 1 calc R U . . .
C96_1 C 0.9888(4) 0.1935(3) 0.7850(3) 0.0797(15) Uani 1 1 d . . . . .
H96_1 H 1.037474 0.195330 0.816495 0.096 Uiso 1 1 calc R U . . .
C97_1 C 0.9063(3) 0.2067(2) 0.80550(19) 0.0517(10) Uani 1 1 d . . . . .
H97_1 H 0.900514 0.218855 0.850922 0.062 Uiso 1 1 calc R U . . .
C98_1 C 0.7428(3) 0.2119(3) 0.7819(2) 0.0849(15) Uani 1 1 d . . . . .
H98A_1 H 0.700026 0.206975 0.743391 0.127 Uiso 1 1 calc R U . . .
H98B_1 H 0.712729 0.168986 0.804448 0.127 Uiso 1 1 calc R U . . .
H98C_1 H 0.756121 0.265987 0.811608 0.127 Uiso 1 1 calc R U . . .
C100_2 C 0.9243(3) 1.0245(3) 0.5178(2) 0.0904(16) Uani 1 1 d D . . . .
H100_2 H 0.871188 1.040226 0.530326 0.109 Uiso 1 1 calc R U . . .
C101_2 C 0.9722(4) 1.0527(3) 0.4707(2) 0.0879(16) Uani 1 1 d D . . . .
H101_2 H 0.954380 1.089828 0.450309 0.105 Uiso 1 1 calc R U . . .
C99_2 C 0.9532(4) 0.9724(3) 0.5477(2) 0.0818(15) Uani 1 1 d D . . . .
H99A_2 H 0.920585 0.953565 0.581962 0.098 Uiso 0.5 1 calc R U P D 1
C102_2 C 0.9051(6) 0.9442(6) 0.5940(5) 0.083(3) Uani 0.5 1 d D . P E 2
H10A_2 H 0.854289 0.967977 0.601395 0.124 Uiso 0.5 1 calc R U P E 2
H10B_2 H 0.877394 0.884215 0.580165 0.124 Uiso 0.5 1 calc R U P E 2
H10C_2 H 0.948107 0.959460 0.634651 0.124 Uiso 0.5 1 calc R U P E 2
C1_3 C 0.4235(7) 0.4437(6) 0.0756(5) 0.082(3) Uiso 0.5 1 d D U P F 2
H1A_3 H 0.377134 0.470707 0.089534 0.123 Uiso 0.5 1 calc R U P F 2
H1B_3 H 0.390316 0.385009 0.056902 0.123 Uiso 0.5 1 calc R U P F 2
H1C_3 H 0.468527 0.450480 0.113432 0.123 Uiso 0.5 1 calc R U P F 2
C2_3 C 0.4765(6) 0.4818(5) 0.0248(4) 0.069(2) Uiso 0.5 1 d D U P F 2
C3_3 C 0.5413(7) 0.4645(6) -0.0051(5) 0.057(3) Uiso 0.5 1 d D U P F 2
H3_3 H 0.564081 0.423277 0.004860 0.068 Uiso 0.5 1 calc R U P F 2
C4_3 C 0.5821(7) 0.5073(6) -0.0552(5) 0.087(3) Uiso 0.5 1 d D U P F 2
H4_3 H 0.626843 0.492279 -0.081296 0.104 Uiso 0.5 1 calc R U P F 2
C5_3 C 0.5478(6) 0.5754(5) -0.0616(4) 0.056(2) Uiso 0.5 1 d D U P F 2
H5_3 H 0.574384 0.610830 -0.089114 0.068 Uiso 0.5 1 calc R U P F 2
C6_3 C 0.4830(7) 0.5846(6) -0.0297(5) 0.083(3) Uiso 0.5 1 d D U P F 2
H6_3 H 0.459315 0.626150 -0.037921 0.099 Uiso 0.5 1 calc R U P F 2
C7_3 C 0.4393(8) 0.5444(7) 0.0158(6) 0.076(4) Uiso 0.5 1 d D U P F 2
H7_3 H 0.390325 0.557071 0.038467 0.091 Uiso 0.5 1 calc R U P F 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
Rh C16 1.857(3) . ?
Rh Si3 2.2455(7) . ?
Rh Si7 2.3104(7) . ?
Rh Si2 2.3872(8) . ?
Rh Si4 2.5936(7) . ?
Rh Si1 2.5965(7) . ?
Cl1 Si3 2.1022(10) . ?
Si1 Si4 2.2786(10) . ?
Si1 Si2 2.3734(10) . ?
Si1 Si6 2.4992(10) . ?
Si4 Si7 2.2541(10) . ?
Si4 Si5 2.3329(10) . ?
Si3 Si6 2.3078(10) . ?
Si6 C17 1.907(3) . ?
Si6 Si5 2.4006(10) . ?
Si2 C47 1.944(3) . ?
Si2 C32 1.947(3) . ?
Si5 C62 1.919(3) . ?
Si5 C77 1.922(3) . ?
Si7 N2 1.822(2) . ?
Si7 N1 1.837(2) . ?
Si7 C1 2.284(3) . ?
N1 C1 1.328(3) . ?
N1 C2 1.493(3) . ?
N2 C1 1.345(3) . ?
N2 C6 1.491(3) . ?
C1 C10 1.488(4) . ?
C2 C4 1.518(4) . ?
C2 C3 1.520(4) . ?
C2 C5 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.520(4) . ?
C6 C9 1.523(4) . ?
C6 C8 1.526(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 1.382(4) . ?
C10 C15 1.383(4) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O1 1.150(3) . ?
C17 C22 1.413(4) . ?
C17 C18 1.418(3) . ?
C18 C19 1.388(4) . ?
C18 C23 1.514(4) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C26 1.517(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C29 1.521(3) . ?
C23 C25 1.519(4) . ?
C23 C24 1.538(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27A 1.524(8) . ?
C26 C28 1.525(4) . ?
C26 C27B 1.528(5) . ?
C26 H26A 1.0000 . ?
C26 H26B 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(4) . ?
C29 C31 1.526(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.420(4) . ?
C32 C33 1.423(4) . ?
C33 C34 1.387(4) . ?
C33 C38 1.518(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(4) . ?
C35 C41 1.520(4) . ?
C36 C37 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C44 1.511(4) . ?
C38 C39 1.526(4) . ?
C38 C40 1.528(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.516(4) . ?
C41 C42 1.526(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.534(4) . ?
C44 C45 1.537(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.415(4) . ?
C47 C52 1.420(4) . ?
C48 C49 1.391(4) . ?
C48 C53 1.528(4) . ?
C49 C50 1.376(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 C56 1.516(4) . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C59 1.530(4) . ?
C53 C55 1.525(4) . ?
C53 C54 1.531(4) . ?
C53 H53 1.0000 . ?
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 C57 1.516(4) . ?
C56 C58 1.528(4) . ?
C56 H56 1.0000 . ?
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 C61 1.522(4) . ?
C59 C60 1.532(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.419(4) . ?
C62 C67 1.424(4) . ?
C63 C64 1.391(4) . ?
C63 C68 1.523(4) . ?
C64 C65 1.378(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(4) . ?
C65 C71 1.512(4) . ?
C66 C67 1.379(4) . ?
C66 H66 0.9500 . ?
C67 C74 1.532(4) . ?
C68 C70 1.530(4) . ?
C68 C69 1.540(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.514(4) . ?
C71 C72A 1.522(8) . ?
C71 C72B 1.529(5) . ?
C71 H71A 1.0000 . ?
C71 H71B 1.0000 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.528(4) . ?
C74 C75 1.530(4) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.409(4) . ?
C77 C82 1.436(3) . ?
C78 C79 1.390(4) . ?
C78 C83 1.528(4) . ?
C79 C80 1.385(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(4) . ?
C80 C86 1.509(4) . ?
C81 C82 1.381(4) . ?
C81 H81 0.9500 . ?
C82 C89 1.528(4) . ?
C83 C85 1.528(4) . ?
C83 C84 1.532(4) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.525(4) . ?
C86 C88A 1.532(5) . ?
C86 C88B 1.534(8) . ?
C86 H86A 1.0000 . ?
C86 H86B 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89 C90 1.525(4) . ?
C89 C91 1.529(3) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92_1 C97_1 1.380(6) . ?
C92_1 C93_1 1.420(6) . ?
C92_1 C98_1 1.484(6) . ?
C93_1 C94_1 1.390(6) . ?
C93_1 H93_1 0.9500 . ?
C94_1 C95_1 1.336(7) . ?
C94_1 H94_1 0.9500 . ?
C95_1 C96_1 1.335(7) . ?
C95_1 H95_1 0.9500 . ?
C96_1 C97_1 1.396(6) . ?
C96_1 H96_1 0.9500 . ?
C97_1 H97_1 0.9500 . ?
C98_1 H98A_1 0.9800 . ?
C98_1 H98B_1 0.9800 . ?
C98_1 H98C_1 0.9800 . ?
C100_2 C101_2 1.340(5) . ?
C100_2 C99_2 1.377(5) . ?
C100_2 H100_2 0.9500 . ?
C101_2 C99_2 1.367(5) 2_776 ?
C101_2 H101_2 0.9500 . ?
C99_2 C102_2 1.328(10) . ?
C99_2 H99A_2 0.9500 . ?
C102_2 H10A_2 0.9800 . ?
C102_2 H10B_2 0.9800 . ?
C102_2 H10C_2 0.9800 . ?
C1_3 C2_3 1.509(13) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.261(9) . ?
C2_3 C7_3 1.425(10) . ?
C3_3 C4_3 1.472(10) . ?
C3_3 C3_3 2.00(2) 2_665 ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.475(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.237(9) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.380(10) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?

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 Rh Si3 104.89(8) . . ?
C16 Rh Si7 99.54(8) . . ?
Si3 Rh Si7 132.05(3) . . ?
C16 Rh Si2 102.58(9) . . ?
Si3 Rh Si2 97.85(3) . . ?
Si7 Rh Si2 116.30(3) . . ?
C16 Rh Si4 150.31(9) . . ?
Si3 Rh Si4 87.62(2) . . ?
Si7 Rh Si4 54.36(2) . . ?
Si2 Rh Si4 102.19(2) . . ?
C16 Rh Si1 157.32(9) . . ?
Si3 Rh Si1 72.23(2) . . ?
Si7 Rh Si1 98.48(2) . . ?
Si2 Rh Si1 56.69(2) . . ?
Si4 Rh Si1 52.08(2) . . ?
Si4 Si1 Si2 112.94(4) . . ?
Si4 Si1 Si6 83.91(3) . . ?
Si2 Si1 Si6 128.14(4) . . ?
Si4 Si1 Rh 63.89(3) . . ?
Si2 Si1 Rh 57.20(2) . . ?
Si6 Si1 Rh 94.98(3) . . ?
Si7 Si4 Si1 110.38(4) . . ?
Si7 Si4 Si5 138.57(4) . . ?
Si1 Si4 Si5 96.88(4) . . ?
Si7 Si4 Rh 56.40(2) . . ?
Si1 Si4 Rh 64.02(3) . . ?
Si5 Si4 Rh 115.58(3) . . ?
Cl1 Si3 Rh 124.51(4) . . ?
Cl1 Si3 Si6 117.15(4) . . ?
Rh Si3 Si6 111.19(3) . . ?
C17 Si6 Si3 132.28(9) . . ?
C17 Si6 Si5 124.13(9) . . ?
Si3 Si6 Si5 98.27(4) . . ?
C17 Si6 Si1 122.63(9) . . ?
Si3 Si6 Si1 73.13(3) . . ?
Si5 Si6 Si1 89.52(3) . . ?
C47 Si2 C32 106.47(11) . . ?
C47 Si2 Si1 113.22(8) . . ?
C32 Si2 Si1 117.71(8) . . ?
C47 Si2 Rh 116.92(8) . . ?
C32 Si2 Rh 130.37(8) . . ?
Si1 Si2 Rh 66.11(3) . . ?
C62 Si5 C77 107.78(11) . . ?
C62 Si5 Si4 108.60(8) . . ?
C77 Si5 Si4 116.17(8) . . ?
C62 Si5 Si6 128.66(8) . . ?
C77 Si5 Si6 109.38(9) . . ?
Si4 Si5 Si6 85.00(3) . . ?
N2 Si7 N1 71.55(10) . . ?
N2 Si7 Si4 126.46(8) . . ?
N1 Si7 Si4 115.88(7) . . ?
N2 Si7 C1 36.06(9) . . ?
N1 Si7 C1 35.53(9) . . ?
Si4 Si7 C1 130.71(7) . . ?
N2 Si7 Rh 131.56(7) . . ?
N1 Si7 Rh 149.81(8) . . ?
Si4 Si7 Rh 69.24(3) . . ?
C1 Si7 Rh 159.27(7) . . ?
C1 N1 C2 129.6(2) . . ?
C1 N1 Si7 90.96(15) . . ?
C2 N1 Si7 137.49(18) . . ?
C1 N2 C6 131.0(2) . . ?
C1 N2 Si7 91.04(16) . . ?
C6 N2 Si7 134.42(17) . . ?
N1 C1 N2 106.3(2) . . ?
N1 C1 C10 127.5(2) . . ?
N2 C1 C10 126.2(2) . . ?
N1 C1 Si7 53.51(12) . . ?
N2 C1 Si7 52.90(13) . . ?
C10 C1 Si7 176.45(19) . . ?
N1 C2 C4 111.4(2) . . ?
N1 C2 C3 106.9(2) . . ?
C4 C2 C3 109.6(2) . . ?
N1 C2 C5 109.4(2) . . ?
C4 C2 C5 110.4(2) . . ?
C3 C2 C5 109.1(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 105.8(2) . . ?
N2 C6 C9 109.5(2) . . ?
C7 C6 C9 110.7(2) . . ?
N2 C6 C8 111.7(2) . . ?
C7 C6 C8 108.6(2) . . ?
C9 C6 C8 110.4(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.3(2) . . ?
C11 C10 C1 119.2(2) . . ?
C15 C10 C1 120.6(2) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O1 C16 Rh 177.8(3) . . ?
C22 C17 C18 117.7(2) . . ?
C22 C17 Si6 120.26(18) . . ?
C18 C17 Si6 121.9(2) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 C23 116.4(2) . . ?
C17 C18 C23 124.0(2) . . ?
C20 C19 C18 123.0(3) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 C26 121.7(3) . . ?
C21 C20 C26 121.2(3) . . ?
C22 C21 C20 122.7(3) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 C29 116.6(2) . . ?
C17 C22 C29 123.6(2) . . ?
C18 C23 C25 112.6(3) . . ?
C18 C23 C24 109.4(2) . . ?
C25 C23 C24 111.2(3) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 C27A 108.8(8) . . ?
C20 C26 C28 111.2(3) . . ?
C27A C26 C28 136.3(9) . . ?
C20 C26 C27B 110.2(3) . . ?
C28 C26 C27B 105.9(4) . . ?
C20 C26 H26A 96.3 . . ?
C27A C26 H26A 96.3 . . ?
C28 C26 H26A 96.3 . . ?
C20 C26 H26B 109.8 . . ?
C28 C26 H26B 109.8 . . ?
C27B C26 H26B 109.8 . . ?
C26 C27A H27A 109.5 . . ?
C26 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C22 111.6(2) . . ?
C30 C29 C31 110.4(2) . . ?
C22 C29 C31 111.5(2) . . ?
C30 C29 H29 107.7 . . ?
C22 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 116.1(2) . . ?
C37 C32 Si2 118.01(18) . . ?
C33 C32 Si2 125.39(19) . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 C38 115.1(2) . . ?
C32 C33 C38 124.8(2) . . ?
C35 C34 C33 123.7(3) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C34 116.6(3) . . ?
C36 C35 C41 123.4(2) . . ?
C34 C35 C41 120.0(2) . . ?
C35 C36 C37 122.4(3) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C32 120.8(2) . . ?
C36 C37 C44 116.7(2) . . ?
C32 C37 C44 122.3(2) . . ?
C33 C38 C39 108.3(2) . . ?
C33 C38 C40 115.4(3) . . ?
C39 C38 C40 109.8(2) . . ?
C33 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C35 114.1(3) . . ?
C43 C41 C42 109.8(3) . . ?
C35 C41 C42 109.8(2) . . ?
C43 C41 H41 107.6 . . ?
C35 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 C46 108.7(2) . . ?
C37 C44 C45 114.4(2) . . ?
C46 C44 C45 109.8(2) . . ?
C37 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.9(2) . . ?
C48 C47 Si2 118.33(19) . . ?
C52 C47 Si2 124.50(19) . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 C53 115.7(2) . . ?
C47 C48 C53 123.7(2) . . ?
C50 C49 C48 122.9(3) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C49 C50 C51 116.7(2) . . ?
C49 C50 C56 121.8(3) . . ?
C51 C50 C56 121.4(3) . . ?
C50 C51 C52 123.0(3) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 H51 118.5 . . ?
C51 C52 C47 119.9(2) . . ?
C51 C52 C59 114.4(2) . . ?
C47 C52 C59 125.5(2) . . ?
C55 C53 C48 111.8(2) . . ?
C55 C53 C54 111.7(2) . . ?
C48 C53 C54 110.3(2) . . ?
C55 C53 H53 107.6 . . ?
C48 C53 H53 107.6 . . ?
C54 C53 H53 107.6 . . ?
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 . . ?
C50 C56 C57 111.7(2) . . ?
C50 C56 C58 110.6(2) . . ?
C57 C56 C58 110.9(3) . . ?
C50 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C52 114.2(2) . . ?
C61 C59 C60 108.6(2) . . ?
C52 C59 C60 109.5(2) . . ?
C61 C59 H59 108.1 . . ?
C52 C59 H59 108.1 . . ?
C60 C59 H59 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 116.3(3) . . ?
C63 C62 Si5 127.5(2) . . ?
C67 C62 Si5 116.19(19) . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 C68 115.6(2) . . ?
C62 C63 C68 124.1(3) . . ?
C65 C64 C63 123.2(3) . . ?
C65 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C64 C65 C66 116.5(3) . . ?
C64 C65 C71 123.7(3) . . ?
C66 C65 C71 119.7(3) . . ?
C67 C66 C65 122.9(3) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C66 C67 C62 120.8(2) . . ?
C66 C67 C74 115.9(2) . . ?
C62 C67 C74 123.3(2) . . ?
C63 C68 C70 110.9(2) . . ?
C63 C68 C69 111.4(2) . . ?
C70 C68 C69 109.7(2) . . ?
C63 C68 H68 108.3 . . ?
C70 C68 H68 108.3 . . ?
C69 C68 H68 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 C73 110.9(3) . . ?
C65 C71 C72A 111.2(10) . . ?
C73 C71 C72A 131.5(13) . . ?
C65 C71 C72B 115.3(3) . . ?
C73 C71 C72B 107.4(5) . . ?
C65 C71 H71A 98.3 . . ?
C73 C71 H71A 98.3 . . ?
C72A C71 H71A 98.3 . . ?
C65 C71 H71B 107.6 . . ?
C73 C71 H71B 107.6 . . ?
C72B C71 H71B 107.6 . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 110.7(2) . . ?
C76 C74 C67 111.6(2) . . ?
C75 C74 C67 110.9(2) . . ?
C76 C74 H74 107.8 . . ?
C75 C74 H74 107.8 . . ?
C67 C74 H74 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 116.9(2) . . ?
C78 C77 Si5 116.81(18) . . ?
C82 C77 Si5 126.31(19) . . ?
C79 C78 C77 120.8(2) . . ?
C79 C78 C83 115.9(2) . . ?
C77 C78 C83 123.2(2) . . ?
C80 C79 C78 122.5(2) . . ?
C80 C79 H79 118.7 . . ?
C78 C79 H79 118.7 . . ?
C79 C80 C81 116.7(2) . . ?
C79 C80 C86 121.8(3) . . ?
C81 C80 C86 121.5(3) . . ?
C82 C81 C80 123.4(2) . . ?
C82 C81 H81 118.3 . . ?
C80 C81 H81 118.3 . . ?
C81 C82 C77 119.7(2) . . ?
C81 C82 C89 116.0(2) . . ?
C77 C82 C89 124.3(2) . . ?
C85 C83 C78 110.6(2) . . ?
C85 C83 C84 111.1(2) . . ?
C78 C83 C84 112.2(2) . . ?
C85 C83 H83 107.6 . . ?
C78 C83 H83 107.6 . . ?
C84 C83 H83 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C80 C86 C87 110.6(3) . . ?
C80 C86 C88A 113.7(5) . . ?
C87 C86 C88A 104.4(9) . . ?
C80 C86 C88B 105.7(13) . . ?
C87 C86 C88B 127.3(18) . . ?
C80 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C88A C86 H86A 109.3 . . ?
C80 C86 H86B 103.5 . . ?
C87 C86 H86B 103.5 . . ?
C88B C86 H86B 103.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88A H88A 109.5 . . ?
C86 C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C86 C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C86 C88B H88D 109.5 . . ?
C86 C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C86 C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C90 C89 C82 112.1(2) . . ?
C90 C89 C91 109.5(2) . . ?
C82 C89 C91 113.0(2) . . ?
C90 C89 H89 107.3 . . ?
C82 C89 H89 107.3 . . ?
C91 C89 H89 107.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97_1 C92_1 C93_1 117.5(4) . . ?
C97_1 C92_1 C98_1 121.8(4) . . ?
C93_1 C92_1 C98_1 120.7(4) . . ?
C94_1 C93_1 C92_1 117.5(5) . . ?
C94_1 C93_1 H93_1 121.3 . . ?
C92_1 C93_1 H93_1 121.3 . . ?
C95_1 C94_1 C93_1 124.0(5) . . ?
C95_1 C94_1 H94_1 118.0 . . ?
C93_1 C94_1 H94_1 118.0 . . ?
C96_1 C95_1 C94_1 118.9(5) . . ?
C96_1 C95_1 H95_1 120.6 . . ?
C94_1 C95_1 H95_1 120.6 . . ?
C95_1 C96_1 C97_1 120.9(5) . . ?
C95_1 C96_1 H96_1 119.5 . . ?
C97_1 C96_1 H96_1 119.5 . . ?
C92_1 C97_1 C96_1 121.2(4) . . ?
C92_1 C97_1 H97_1 119.4 . . ?
C96_1 C97_1 H97_1 119.4 . . ?
C92_1 C98_1 H98A_1 109.5 . . ?
C92_1 C98_1 H98B_1 109.5 . . ?
H98A_1 C98_1 H98B_1 109.5 . . ?
C92_1 C98_1 H98C_1 109.5 . . ?
H98A_1 C98_1 H98C_1 109.5 . . ?
H98B_1 C98_1 H98C_1 109.5 . . ?
C101_2 C100_2 C99_2 119.0(5) . . ?
C101_2 C100_2 H100_2 120.5 . . ?
C99_2 C100_2 H100_2 120.5 . . ?
C100_2 C101_2 C99_2 119.5(5) . 2_776 ?
C100_2 C101_2 H101_2 120.3 . . ?
C99_2 C101_2 H101_2 120.3 2_776 . ?
C102_2 C99_2 C100_2 118.8(6) . . ?
C101_2 C99_2 C100_2 121.5(5) 2_776 . ?
C101_2 C99_2 H99A_2 119.2 2_776 . ?
C100_2 C99_2 H99A_2 119.2 . . ?
C99_2 C102_2 H10A_2 109.5 . . ?
C99_2 C102_2 H10B_2 109.5 . . ?
H10A_2 C102_2 H10B_2 109.5 . . ?
C99_2 C102_2 H10C_2 109.5 . . ?
H10A_2 C102_2 H10C_2 109.5 . . ?
H10B_2 C102_2 H10C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C7_3 124.5(9) . . ?
C3_3 C2_3 C1_3 129.1(8) . . ?
C7_3 C2_3 C1_3 106.3(7) . . ?
C2_3 C3_3 C4_3 120.9(9) . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C3_3 C3_3 H3_3 154.3 2_665 . ?
C3_3 C4_3 C5_3 114.4(8) . . ?
C3_3 C4_3 H4_3 122.8 . . ?
C5_3 C4_3 H4_3 122.8 . . ?
C6_3 C5_3 C4_3 117.3(8) . . ?
C6_3 C5_3 H5_3 121.4 . . ?
C4_3 C5_3 H5_3 121.4 . . ?
C5_3 C6_3 C7_3 130.7(10) . . ?
C5_3 C6_3 H6_3 114.7 . . ?
C7_3 C6_3 H6_3 114.7 . . ?
C5_3 C6_3 H3_3 162.9(12) . 2_665 ?
C7_3 C6_3 H3_3 33.0(8) . 2_665 ?
H6_3 C6_3 H3_3 81.9 . 2_665 ?
C6_3 C7_3 C2_3 111.8(9) . . ?
C6_3 C7_3 H7_3 124.1 . . ?
C2_3 C7_3 H7_3 124.1 . . ?
C6_3 C7_3 H3_3 37.4(10) . 2_665 ?
C2_3 C7_3 H3_3 148.4(15) . 2_665 ?
H7_3 C7_3 H3_3 87.1 . 2_665 ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_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_sh4029
_database_code_depnum_ccdc_archive 'CCDC 2000913'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT082_sh4029              
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Poor crystal quality, the structure is included to show the constitutional evidence and complete the series of the similar Si, Ge and Sn compounds.
;
# Added during the CSD deposition process: Monday 04 May 2020 11:15 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H150 Cl Ir N2 Si6 Sn, 0.5 C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ir N2 Si6 Sn'
_chemical_formula_weight         1914.16

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.7798(19)
_cell_length_b                   26.095(3)
_cell_length_c                   27.363(4)
_cell_angle_alpha                104.327(6)
_cell_angle_beta                 106.150(6)
_cell_angle_gamma                90.156(6)
_cell_volume                     10455(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.72

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             4020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    1.647
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5496
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151379
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.277
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             47657
_reflns_number_gt                35016
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0600P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         47657
_refine_ls_number_parameters     2128
_refine_ls_number_restraints     4639
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.1685
_refine_ls_wR_factor_ref         0.3704
_refine_ls_wR_factor_gt          0.3641
_refine_ls_goodness_of_fit_ref   2.470
_refine_ls_restrained_S_all      2.377
_refine_ls_shift/su_max          0.007
_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 0.88726(5) 0.66126(2) 0.83019(2) 0.02751(16) Uani 1 1 d . U . . .
Sn1 Sn 0.84131(7) 0.73879(4) 0.78797(4) 0.0254(2) Uani 1 1 d . U . . .
Si1 Si 0.9829(3) 0.65917(14) 0.70107(16) 0.0239(8) Uani 1 1 d . U . . .
Si2 Si 0.9090(3) 0.60008(14) 0.61982(15) 0.0221(8) Uani 1 1 d . U . . .
Si3 Si 0.9950(3) 0.67480(15) 0.78874(16) 0.0251(9) Uani 1 1 d . U . . .
Si4 Si 0.9523(3) 0.74435(14) 0.73447(15) 0.0228(8) Uani 1 1 d . U . . .
Si5 Si 1.1021(3) 0.78023(14) 0.76853(16) 0.0259(9) Uani 1 1 d . U . . .
Si6 Si 1.1214(3) 0.68937(15) 0.76489(16) 0.0245(9) Uani 1 1 d . U . . .
Cl1 Cl 0.9713(3) 0.62551(15) 0.57098(15) 0.0343(9) Uani 1 1 d . U . . .
N1 N 0.8118(8) 0.8125(5) 0.8378(5) 0.027(2) Uani 1 1 d . U . . .
N2 N 0.7146(8) 0.7720(5) 0.7631(5) 0.029(2) Uani 1 1 d . U . . .
C1 C 0.7313(10) 0.8126(5) 0.8062(6) 0.026(2) Uani 1 1 d . U . . .
C2 C 0.6693(11) 0.8546(6) 0.8176(6) 0.031(2) Uani 1 1 d . U . . .
C3 C 0.6164(11) 0.8519(6) 0.8503(6) 0.034(3) Uani 1 1 d . U . . .
H3 H 0.616118 0.821881 0.864098 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5645(12) 0.8929(6) 0.8625(7) 0.040(3) Uani 1 1 d . U . . .
H4 H 0.529674 0.891706 0.885489 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5636(13) 0.9339(7) 0.8419(7) 0.046(3) Uani 1 1 d . U . . .
H5 H 0.527440 0.961725 0.850711 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6096(13) 0.9377(7) 0.8105(7) 0.047(3) Uani 1 1 d . U . . .
H6 H 0.605349 0.967338 0.795909 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6671(12) 0.8973(6) 0.7976(7) 0.039(3) Uani 1 1 d . U . . .
H7 H 0.702792 0.900419 0.775473 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8592(11) 0.8475(6) 0.8915(6) 0.036(3) Uani 1 1 d . U . . .
C9 C 0.9510(11) 0.8272(6) 0.9049(6) 0.038(4) Uani 1 1 d . U . . .
H9A H 0.977645 0.827108 0.876496 0.057 Uiso 1 1 calc R U . . .
H9B H 0.946188 0.791066 0.908739 0.057 Uiso 1 1 calc R U . . .
H9C H 0.988110 0.850399 0.937921 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8115(13) 0.8386(7) 0.9331(6) 0.047(4) Uani 1 1 d . U . . .
H10A H 0.752862 0.852480 0.925718 0.070 Uiso 1 1 calc R U . . .
H10B H 0.847031 0.857351 0.968720 0.070 Uiso 1 1 calc R U . . .
H10C H 0.805076 0.800647 0.930648 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8650(13) 0.9047(6) 0.8911(7) 0.047(4) Uani 1 1 d . U . . .
H11A H 0.891070 0.908432 0.863423 0.071 Uiso 1 1 calc R U . . .
H11B H 0.902241 0.925678 0.925353 0.071 Uiso 1 1 calc R U . . .
H11C H 0.805618 0.917525 0.884240 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6319(11) 0.7578(7) 0.7175(6) 0.040(3) Uani 1 1 d . U . . .
C13 C 0.6454(13) 0.7018(7) 0.6895(7) 0.050(4) Uani 1 1 d . U . . .
H13A H 0.593627 0.687869 0.659147 0.076 Uiso 1 1 calc R U . . .
H13B H 0.653161 0.679082 0.713804 0.076 Uiso 1 1 calc R U . . .
H13C H 0.698233 0.702297 0.677324 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6278(15) 0.7955(8) 0.6839(7) 0.057(4) Uani 1 1 d . U . . .
H14A H 0.679185 0.792459 0.670166 0.086 Uiso 1 1 calc R U . . .
H14B H 0.628042 0.831811 0.704976 0.086 Uiso 1 1 calc R U . . .
H14C H 0.573402 0.786803 0.654468 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5487(12) 0.7582(8) 0.7339(8) 0.054(4) Uani 1 1 d . U . . .
H15A H 0.497391 0.749079 0.702543 0.081 Uiso 1 1 calc R U . . .
H15B H 0.544165 0.793652 0.755452 0.081 Uiso 1 1 calc R U . . .
H15C H 0.550101 0.732219 0.754511 0.081 Uiso 1 1 calc R U . . .
C16 C 0.9364(13) 0.5981(7) 0.8682(7) 0.046(3) Uani 1 1 d . U . . .
H16 H 0.974713 0.574436 0.850361 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8644(13) 0.5689(7) 0.8770(8) 0.051(3) Uani 1 1 d . U . . .
H17A H 0.868802 0.530515 0.863059 0.061 Uiso 1 1 calc R U . . .
H17B H 0.874487 0.575587 0.915479 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7748(14) 0.5811(7) 0.8541(8) 0.051(3) Uani 1 1 d . U . . .
H18A H 0.739116 0.578494 0.878083 0.061 Uiso 1 1 calc R U . . .
H18B H 0.748746 0.553971 0.820453 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7678(13) 0.6361(7) 0.8434(7) 0.044(3) Uani 1 1 d . U . . .
H19 H 0.712072 0.640199 0.816772 0.052 Uiso 1 1 calc R U . . .
C20 C 0.8058(12) 0.6834(7) 0.8826(6) 0.039(3) Uani 1 1 d . U . . .
H20 H 0.772474 0.715348 0.878364 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8536(13) 0.6849(7) 0.9383(7) 0.046(3) Uani 1 1 d . U . . .
H21A H 0.825714 0.656788 0.948581 0.056 Uiso 1 1 calc R U . . .
H21B H 0.846421 0.719430 0.961187 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9527(13) 0.6771(7) 0.9482(7) 0.045(3) Uani 1 1 d . U . . .
H22A H 0.970898 0.657745 0.975886 0.054 Uiso 1 1 calc R U . . .
H22B H 0.985742 0.712457 0.962104 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9801(13) 0.6469(7) 0.8998(6) 0.042(3) Uani 1 1 d . U . . .
H23 H 1.044206 0.651757 0.902198 0.051 Uiso 1 1 calc R U . . .
C24 C 1.2274(12) 0.6556(6) 0.7687(7) 0.038(2) Uani 1 1 d . U . . .
C25 C 1.2694(13) 0.6346(7) 0.8126(7) 0.048(3) Uani 1 1 d . U . . .
C26 C 1.3424(15) 0.6048(8) 0.8113(9) 0.061(3) Uani 1 1 d . U . . .
H26 H 1.364085 0.587948 0.838902 0.073 Uiso 1 1 calc R U . . .
C27 C 1.3856(16) 0.5979(9) 0.7728(9) 0.067(3) Uani 1 1 d D U . . .
C28 C 1.3421(14) 0.6198(8) 0.7309(8) 0.058(3) Uani 1 1 d . U . . .
H28 H 1.365793 0.614479 0.701817 0.070 Uiso 1 1 calc R U . . .
C29 C 1.2693(13) 0.6477(7) 0.7287(7) 0.045(3) Uani 1 1 d . U . . .
C30 C 1.2291(13) 0.6350(7) 0.8568(7) 0.046(3) Uani 1 1 d . U . . .
H30 H 1.196053 0.667687 0.860861 0.056 Uiso 1 1 calc R U . . .
C31 C 1.1606(14) 0.5880(7) 0.8455(8) 0.052(4) Uani 1 1 d . U . . .
H31A H 1.108830 0.590348 0.816594 0.078 Uiso 1 1 calc R U . . .
H31B H 1.142220 0.589218 0.877131 0.078 Uiso 1 1 calc R U . . .
H31C H 1.187154 0.554501 0.835535 0.078 Uiso 1 1 calc R U . . .
C32 C 1.2997(13) 0.6407(7) 0.9105(7) 0.053(4) Uani 1 1 d . U . . .
H32A H 1.326316 0.606882 0.911061 0.080 Uiso 1 1 calc R U . . .
H32B H 1.271559 0.650416 0.938912 0.080 Uiso 1 1 calc R U . . .
H32C H 1.345681 0.668342 0.915473 0.080 Uiso 1 1 calc R U . . .
C33A C 1.476(2) 0.5661(15) 0.7828(17) 0.073(4) Uani 0.59(2) 1 d D U P A 1
H33A H 1.511192 0.591311 0.816393 0.087 Uiso 0.59(2) 1 calc R U P A 1
C34A C 1.486(3) 0.5168(14) 0.8010(17) 0.076(5) Uani 0.59(2) 1 d D U P A 1
H34A H 1.447630 0.516437 0.823786 0.113 Uiso 0.59(2) 1 calc R U P A 1
H34B H 1.468248 0.485933 0.770435 0.113 Uiso 0.59(2) 1 calc R U P A 1
H34C H 1.547441 0.515422 0.820718 0.113 Uiso 0.59(2) 1 calc R U P A 1
C35A C 1.525(3) 0.5784(16) 0.7477(16) 0.073(5) Uani 0.59(2) 1 d D U P A 1
H35A H 1.509235 0.612614 0.740518 0.109 Uiso 0.59(2) 1 calc R U P A 1
H35B H 1.588823 0.580049 0.764774 0.109 Uiso 0.59(2) 1 calc R U P A 1
H35C H 1.509630 0.550560 0.714491 0.109 Uiso 0.59(2) 1 calc R U P A 1
C33B C 1.449(3) 0.5516(16) 0.754(2) 0.073(4) Uani 0.41(2) 1 d D U P A 2
H33B H 1.447102 0.542941 0.716172 0.087 Uiso 0.41(2) 1 calc R U P A 2
C34B C 1.430(4) 0.513(2) 0.771(2) 0.075(5) Uani 0.41(2) 1 d . U P A 2
H34D H 1.377484 0.492519 0.745607 0.090 Uiso 0.41(2) 1 calc R U P A 2
H34E H 1.480111 0.491009 0.774931 0.090 Uiso 0.41(2) 1 calc R U P A 2
H34F H 1.418895 0.527177 0.804947 0.090 Uiso 0.41(2) 1 calc R U P A 2
C35B C 1.529(4) 0.584(2) 0.792(2) 0.074(5) Uani 0.41(2) 1 d D U P A 2
H35D H 1.542569 0.613214 0.778786 0.112 Uiso 0.41(2) 1 calc R U P A 2
H35E H 1.517368 0.597418 0.826189 0.112 Uiso 0.41(2) 1 calc R U P A 2
H35F H 1.578584 0.561250 0.796173 0.112 Uiso 0.41(2) 1 calc R U P A 2
C36 C 1.2309(13) 0.6685(7) 0.6800(7) 0.043(3) Uani 1 1 d . U . . .
H36 H 1.179795 0.689426 0.685491 0.052 Uiso 1 1 calc R U . . .
C37 C 1.1951(13) 0.6204(7) 0.6323(7) 0.050(4) Uani 1 1 d . U . . .
H37A H 1.147591 0.600448 0.637947 0.074 Uiso 1 1 calc R U . . .
H37B H 1.242992 0.597455 0.628093 0.074 Uiso 1 1 calc R U . . .
H37C H 1.171900 0.632786 0.600403 0.074 Uiso 1 1 calc R U . . .
C38 C 1.2969(13) 0.7047(7) 0.6697(7) 0.050(4) Uani 1 1 d . U . . .
H38A H 1.348888 0.685464 0.665662 0.075 Uiso 1 1 calc R U . . .
H38B H 1.315282 0.736198 0.699489 0.075 Uiso 1 1 calc R U . . .
H38C H 1.268943 0.715437 0.637463 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7871(10) 0.6118(5) 0.6048(6) 0.027(2) Uani 1 1 d . U . . .
C40 C 0.7426(11) 0.6447(6) 0.5752(6) 0.030(2) Uani 1 1 d . U . . .
C41 C 0.6516(11) 0.6410(6) 0.5555(6) 0.035(3) Uani 1 1 d . U . . .
H41 H 0.624320 0.664580 0.535468 0.042 Uiso 1 1 calc R U . . .
C42 C 0.5996(11) 0.6037(6) 0.5642(6) 0.036(2) Uani 1 1 d . U . . .
C43 C 0.6433(11) 0.5738(6) 0.5991(6) 0.033(3) Uani 1 1 d . U . . .
H43 H 0.608744 0.550363 0.608814 0.040 Uiso 1 1 calc R U . . .
C44 C 0.7332(11) 0.5774(6) 0.6193(6) 0.030(2) Uani 1 1 d . U . . .
C45 C 0.7945(12) 0.6900(6) 0.5661(6) 0.037(3) Uani 1 1 d . U . . .
H45 H 0.858692 0.688408 0.583795 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7836(13) 0.6849(7) 0.5094(7) 0.046(4) Uani 1 1 d . U . . .
H46A H 0.721112 0.686556 0.491188 0.069 Uiso 1 1 calc R U . . .
H46B H 0.803704 0.650818 0.493821 0.069 Uiso 1 1 calc R U . . .
H46C H 0.818910 0.713877 0.505652 0.069 Uiso 1 1 calc R U . . .
C47 C 0.7663(13) 0.7436(6) 0.5919(8) 0.049(4) Uani 1 1 d . U . . .
H47A H 0.797882 0.772109 0.584906 0.073 Uiso 1 1 calc R U . . .
H47B H 0.780612 0.748025 0.629993 0.073 Uiso 1 1 calc R U . . .
H47C H 0.702433 0.744931 0.577275 0.073 Uiso 1 1 calc R U . . .
C48 C 0.4971(12) 0.5974(7) 0.5400(6) 0.047(3) Uani 1 1 d D U . . .
H48A H 0.484803 0.563429 0.548423 0.057 Uiso 0.44(5) 1 calc R U P B 1
H48B H 0.470284 0.571925 0.554516 0.057 Uiso 0.56(5) 1 calc R U P B 2
C49 C 0.4768(15) 0.5771(9) 0.4813(7) 0.069(5) Uani 1 1 d D U . . .
H49A H 0.418815 0.557122 0.467087 0.104 Uiso 1 1 calc R U . . .
H49B H 0.522275 0.553877 0.472878 0.104 Uiso 1 1 calc R U . . .
H49C H 0.476145 0.607125 0.465655 0.104 Uiso 1 1 calc R U . . .
C50A C 0.445(3) 0.633(2) 0.5713(19) 0.054(6) Uani 0.44(5) 1 d D U P B 1
H50A H 0.437167 0.665929 0.560419 0.081 Uiso 0.44(5) 1 calc R U P B 1
H50B H 0.476868 0.640673 0.608925 0.081 Uiso 0.44(5) 1 calc R U P B 1
H50C H 0.386847 0.614781 0.565027 0.081 Uiso 0.44(5) 1 calc R U P B 1
C50B C 0.455(3) 0.6495(11) 0.5490(18) 0.055(6) Uani 0.56(5) 1 d D U P B 2
H50D H 0.473205 0.671486 0.528656 0.082 Uiso 0.56(5) 1 calc R U P B 2
H50E H 0.475223 0.667924 0.586517 0.082 Uiso 0.56(5) 1 calc R U P B 2
H50F H 0.390912 0.642941 0.537561 0.082 Uiso 0.56(5) 1 calc R U P B 2
C51 C 0.7714(11) 0.5444(6) 0.6576(6) 0.031(3) Uani 1 1 d . U . . .
H51 H 0.837399 0.549727 0.667671 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7443(13) 0.4836(6) 0.6343(7) 0.042(4) Uani 1 1 d . U . . .
H52A H 0.681817 0.476619 0.631342 0.063 Uiso 1 1 calc R U . . .
H52B H 0.780774 0.463908 0.657593 0.063 Uiso 1 1 calc R U . . .
H52C H 0.753487 0.472132 0.599329 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7424(12) 0.5625(6) 0.7074(6) 0.038(4) Uani 1 1 d . U . . .
H53A H 0.756380 0.600863 0.721991 0.057 Uiso 1 1 calc R U . . .
H53B H 0.773634 0.543975 0.733445 0.057 Uiso 1 1 calc R U . . .
H53C H 0.678458 0.554412 0.698964 0.057 Uiso 1 1 calc R U . . .
C54 C 0.9229(10) 0.5255(6) 0.5987(6) 0.029(2) Uani 1 1 d . U . . .
C55 C 0.8731(11) 0.4983(6) 0.5462(6) 0.036(3) Uani 1 1 d . U . . .
C56 C 0.8746(12) 0.4434(6) 0.5305(7) 0.040(3) Uani 1 1 d . U . . .
H56 H 0.846632 0.425163 0.494902 0.048 Uiso 1 1 calc R U . . .
C57 C 0.9166(12) 0.4144(7) 0.5664(7) 0.044(3) Uani 1 1 d . U . . .
C58 C 0.9644(11) 0.4412(6) 0.6148(7) 0.038(3) Uani 1 1 d . U . . .
H58 H 0.999817 0.422199 0.637373 0.046 Uiso 1 1 calc R U . . .
C59 C 0.9642(11) 0.4954(6) 0.6329(6) 0.035(3) Uani 1 1 d . U . . .
C60 C 0.8219(11) 0.5252(6) 0.5034(6) 0.035(3) Uani 1 1 d . U . . .
H60 H 0.822952 0.563960 0.520003 0.042 Uiso 1 1 calc R U . . .
C61 C 0.8709(12) 0.5180(7) 0.4607(6) 0.040(4) Uani 1 1 d . U . . .
H61A H 0.864262 0.480647 0.441089 0.060 Uiso 1 1 calc R U . . .
H61B H 0.933832 0.529149 0.477574 0.060 Uiso 1 1 calc R U . . .
H61C H 0.845674 0.539793 0.436529 0.060 Uiso 1 1 calc R U . . .
C62 C 0.7291(12) 0.5038(7) 0.4807(7) 0.046(4) Uani 1 1 d . U . . .
H62A H 0.702442 0.515973 0.449132 0.069 Uiso 1 1 calc R U . . .
H62B H 0.696565 0.516132 0.506622 0.069 Uiso 1 1 calc R U . . .
H62C H 0.726451 0.464913 0.471288 0.069 Uiso 1 1 calc R U . . .
C63 C 0.9140(13) 0.3524(7) 0.5515(8) 0.050(3) Uani 1 1 d . U . . .
H63 H 0.902124 0.342592 0.582240 0.061 Uiso 1 1 calc R U . . .
C64 C 0.8344(14) 0.3276(7) 0.5060(7) 0.054(5) Uani 1 1 d . U . . .
H64A H 0.840585 0.335255 0.473801 0.081 Uiso 1 1 calc R U . . .
H64B H 0.780775 0.342366 0.513281 0.081 Uiso 1 1 calc R U . . .
H64C H 0.829960 0.289136 0.501321 0.081 Uiso 1 1 calc R U . . .
C65 C 0.9955(13) 0.3320(6) 0.5499(7) 0.046(4) Uani 1 1 d . U . . .
H65A H 0.986824 0.293395 0.535455 0.056 Uiso 1 1 calc R U . . .
H65B H 1.036293 0.340371 0.585597 0.056 Uiso 1 1 calc R U . . .
H65C H 1.020325 0.347872 0.527492 0.056 Uiso 1 1 calc R U . . .
C66 C 1.0240(11) 0.5191(6) 0.6894(6) 0.036(3) Uani 1 1 d . U . . .
H66 H 1.019068 0.558283 0.697355 0.043 Uiso 1 1 calc R U . . .
C67 C 0.9890(12) 0.4991(7) 0.7285(7) 0.041(4) Uani 1 1 d . U . . .
H67A H 0.933856 0.515341 0.730979 0.061 Uiso 1 1 calc R U . . .
H67B H 1.032952 0.508795 0.763213 0.061 Uiso 1 1 calc R U . . .
H67C H 0.977633 0.460470 0.716512 0.061 Uiso 1 1 calc R U . . .
C68 C 1.1188(12) 0.5106(7) 0.6956(7) 0.044(4) Uani 1 1 d . U . . .
H68A H 1.137773 0.523287 0.669176 0.067 Uiso 1 1 calc R U . . .
H68B H 1.127252 0.472653 0.690747 0.067 Uiso 1 1 calc R U . . .
H68C H 1.154033 0.530167 0.730922 0.067 Uiso 1 1 calc R U . . .
C69 C 1.1690(12) 0.8096(6) 0.7306(6) 0.035(2) Uani 1 1 d . U . . .
C70 C 1.2556(13) 0.8299(7) 0.7581(7) 0.044(3) Uani 1 1 d . U . . .
C71 C 1.3044(14) 0.8554(7) 0.7350(8) 0.053(3) Uani 1 1 d . U . . .
H71 H 1.364068 0.867532 0.754072 0.063 Uiso 1 1 calc R U . . .
C72 C 1.2719(15) 0.8639(8) 0.6865(8) 0.058(3) Uani 1 1 d . U . . .
C73 C 1.1849(14) 0.8422(7) 0.6584(8) 0.049(3) Uani 1 1 d . U . . .
H73 H 1.160391 0.846126 0.623719 0.059 Uiso 1 1 calc R U . . .
C74 C 1.1339(12) 0.8155(6) 0.6794(7) 0.040(3) Uani 1 1 d . U . . .
C75 C 1.3012(12) 0.8255(7) 0.8128(7) 0.045(3) Uani 1 1 d . U . . .
H75 H 1.258394 0.807192 0.824975 0.054 Uiso 1 1 calc R U . . .
C76 C 1.3291(14) 0.8807(7) 0.8508(8) 0.057(5) Uani 1 1 d . U . . .
H76A H 1.367744 0.900402 0.838021 0.085 Uiso 1 1 calc R U . . .
H76B H 1.361095 0.877140 0.885846 0.085 Uiso 1 1 calc R U . . .
H76C H 1.276438 0.899996 0.852695 0.085 Uiso 1 1 calc R U . . .
C77 C 1.3831(12) 0.7941(7) 0.8161(8) 0.051(4) Uani 1 1 d . U . . .
H77A H 1.364991 0.756541 0.798901 0.077 Uiso 1 1 calc R U . . .
H77B H 1.415783 0.798214 0.853118 0.077 Uiso 1 1 calc R U . . .
H77C H 1.421043 0.807482 0.798333 0.077 Uiso 1 1 calc R U . . .
C78 C 1.3250(15) 0.8948(8) 0.6657(9) 0.074(4) Uani 1 1 d D U . . .
H78 H 1.366222 0.919022 0.697814 0.089 Uiso 1 1 calc R U . . .
C79 C 1.2772(18) 0.9308(10) 0.6356(10) 0.094(6) Uani 1 1 d D U . . .
H79A H 1.317138 0.946382 0.620583 0.113 Uiso 1 1 calc R U . . .
H79B H 1.255670 0.959022 0.659134 0.113 Uiso 1 1 calc R U . . .
H79C H 1.226847 0.910794 0.607223 0.113 Uiso 1 1 calc R U . . .
C80 C 1.3835(18) 0.8594(10) 0.6419(11) 0.095(6) Uani 1 1 d D U . . .
H80A H 1.392777 0.871023 0.612219 0.114 Uiso 1 1 calc R U . . .
H80B H 1.355983 0.822998 0.629264 0.114 Uiso 1 1 calc R U . . .
H80C H 1.440506 0.860532 0.668274 0.114 Uiso 1 1 calc R U . . .
C81 C 1.0425(13) 0.7948(7) 0.6430(7) 0.043(3) Uani 1 1 d . U . . .
H81 H 1.012909 0.774898 0.661327 0.051 Uiso 1 1 calc R U . . .
C82 C 0.9829(13) 0.8398(7) 0.6289(7) 0.049(4) Uani 1 1 d . U . . .
H82A H 1.011256 0.860609 0.611713 0.073 Uiso 1 1 calc R U . . .
H82B H 0.974809 0.862939 0.661204 0.073 Uiso 1 1 calc R U . . .
H82C H 0.925138 0.824003 0.605042 0.073 Uiso 1 1 calc R U . . .
C83 C 1.0468(14) 0.7568(7) 0.5920(7) 0.050(4) Uani 1 1 d . U . . .
H83A H 0.987278 0.740853 0.571448 0.075 Uiso 1 1 calc R U . . .
H83B H 1.085415 0.728769 0.600069 0.075 Uiso 1 1 calc R U . . .
H83C H 1.070582 0.776096 0.571636 0.075 Uiso 1 1 calc R U . . .
C84 C 1.1123(11) 0.8339(6) 0.8334(6) 0.030(2) Uani 1 1 d . U . . .
C85 C 1.0797(11) 0.8829(6) 0.8280(6) 0.035(3) Uani 1 1 d . U . . .
C86 C 1.0876(12) 0.9246(6) 0.8722(7) 0.041(3) Uani 1 1 d . U . . .
H86 H 1.063056 0.956893 0.867714 0.050 Uiso 1 1 calc R U . . .
C87 C 1.1308(12) 0.9206(6) 0.9232(7) 0.039(3) Uani 1 1 d . U . . .
C88 C 1.1648(12) 0.8737(6) 0.9281(6) 0.037(3) Uani 1 1 d . U . . .
H88 H 1.195196 0.870439 0.962287 0.044 Uiso 1 1 calc R U . . .
C89 C 1.1566(11) 0.8298(6) 0.8845(6) 0.032(2) Uani 1 1 d . U . . .
C90 C 1.0327(12) 0.8933(6) 0.7748(7) 0.039(3) Uani 1 1 d . U . . .
H90 H 1.031047 0.859636 0.747331 0.047 Uiso 1 1 calc R U . . .
C91 C 0.9384(13) 0.9056(7) 0.7702(7) 0.046(4) Uani 1 1 d . U . . .
H91A H 0.909688 0.909167 0.734630 0.070 Uiso 1 1 calc R U . . .
H91B H 0.937004 0.938922 0.796031 0.070 Uiso 1 1 calc R U . . .
H91C H 0.907049 0.876831 0.776900 0.070 Uiso 1 1 calc R U . . .
C92 C 1.0849(14) 0.9358(7) 0.7627(7) 0.051(4) Uani 1 1 d . U . . .
H92A H 1.144534 0.924902 0.763546 0.077 Uiso 1 1 calc R U . . .
H92B H 1.088994 0.969543 0.789203 0.077 Uiso 1 1 calc R U . . .
H92C H 1.054582 0.940305 0.727726 0.077 Uiso 1 1 calc R U . . .
C93 C 1.1389(14) 0.9668(7) 0.9713(7) 0.049(3) Uani 1 1 d . U . . .
H93 H 1.097947 0.993611 0.959936 0.059 Uiso 1 1 calc R U . . .
C94 C 1.1167(15) 0.9529(7) 1.0162(7) 0.058(4) Uani 1 1 d . U . . .
H94A H 1.054179 0.939998 1.005358 0.087 Uiso 1 1 calc R U . . .
H94B H 1.127650 0.984421 1.045965 0.087 Uiso 1 1 calc R U . . .
H94C H 1.153661 0.925125 1.026671 0.087 Uiso 1 1 calc R U . . .
C95 C 1.2287(16) 0.9911(9) 0.9884(10) 0.082(6) Uani 1 1 d . U . . .
H95A H 1.270544 0.964393 0.995922 0.123 Uiso 1 1 calc R U . . .
H95B H 1.236550 1.019942 1.020399 0.123 Uiso 1 1 calc R U . . .
H95C H 1.239708 1.005292 0.960609 0.123 Uiso 1 1 calc R U . . .
C96 C 1.1990(12) 0.7797(6) 0.8974(7) 0.038(3) Uani 1 1 d . U . . .
H96 H 1.195528 0.753011 0.863553 0.046 Uiso 1 1 calc R U . . .
C97 C 1.1388(12) 0.7569(6) 0.9265(6) 0.035(3) Uani 1 1 d . U . . .
H97A H 1.080393 0.744114 0.901654 0.052 Uiso 1 1 calc R U . . .
H97B H 1.132172 0.785076 0.956127 0.052 Uiso 1 1 calc R U . . .
H97C H 1.166798 0.727568 0.939601 0.052 Uiso 1 1 calc R U . . .
C98 C 1.2941(12) 0.7902(6) 0.9299(7) 0.044(4) Uani 1 1 d . U . . .
H98A H 1.330642 0.796660 0.907986 0.066 Uiso 1 1 calc R U . . .
H98B H 1.313444 0.759324 0.943217 0.066 Uiso 1 1 calc R U . . .
H98C H 1.300349 0.821399 0.959537 0.066 Uiso 1 1 calc R U . . .
Ir2 Ir 0.06513(5) 0.83717(2) 0.16923(2) 0.02930(17) Uani 1 1 d . U . . .
Sn2 Sn 0.06171(7) 0.75975(4) 0.21184(4) 0.0274(2) Uani 1 1 d . U . . .
Si7 Si 0.2882(3) 0.84056(14) 0.29742(15) 0.0229(8) Uani 1 1 d . U . . .
Si8 Si 0.2935(3) 0.90008(14) 0.37859(15) 0.0224(8) Uani 1 1 d . U . . .
Si9 Si 0.2116(3) 0.82393(15) 0.20880(16) 0.0257(9) Uani 1 1 d . U . . .
Si10 Si 0.2250(3) 0.75499(14) 0.26411(16) 0.0244(9) Uani 1 1 d . U . . .
Si11 Si 0.3415(3) 0.71993(14) 0.22976(16) 0.0254(9) Uani 1 1 d . U . . .
Si12 Si 0.3629(3) 0.81071(14) 0.23275(16) 0.0232(8) Uani 1 1 d . U . . .
Cl2 Cl 0.4033(3) 0.87549(14) 0.42756(15) 0.0320(8) Uani 1 1 d . U . . .
N3 N -0.0402(9) 0.7273(5) 0.2367(5) 0.034(2) Uani 1 1 d . U . . .
N4 N -0.0153(9) 0.6860(5) 0.1626(5) 0.031(2) Uani 1 1 d . U . . .
C99 C -0.0667(11) 0.6875(6) 0.1950(6) 0.029(2) Uani 1 1 d . U . . .
C100 C -0.1384(11) 0.6447(6) 0.1833(6) 0.031(2) Uani 1 1 d . U . . .
C101 C -0.1202(13) 0.6014(6) 0.2058(7) 0.041(3) Uani 1 1 d . U . . .
H101 H -0.063224 0.599243 0.228391 0.049 Uiso 1 1 calc R U . . .
C102 C -0.1874(13) 0.5620(7) 0.1943(7) 0.048(3) Uani 1 1 d . U . . .
H102 H -0.176954 0.533142 0.210100 0.057 Uiso 1 1 calc R U . . .
C103 C -0.2680(13) 0.5644(7) 0.1607(7) 0.043(3) Uani 1 1 d . U . . .
H103 H -0.311193 0.535665 0.152037 0.052 Uiso 1 1 calc R U . . .
C104 C -0.2911(12) 0.6072(6) 0.1379(7) 0.041(3) Uani 1 1 d . U . . .
H104 H -0.348667 0.609604 0.116010 0.049 Uiso 1 1 calc R U . . .
C105 C -0.2215(11) 0.6458(6) 0.1504(6) 0.036(3) Uani 1 1 d . U . . .
H105 H -0.232446 0.674987 0.135114 0.044 Uiso 1 1 calc R U . . .
C106 C -0.0797(12) 0.7428(7) 0.2811(7) 0.042(3) Uani 1 1 d . U . . .
C107 C -0.0511(14) 0.7072(7) 0.3191(7) 0.052(4) Uani 1 1 d . U . . .
H10D H -0.091350 0.674978 0.306573 0.078 Uiso 1 1 calc R U . . .
H10E H -0.052973 0.726363 0.354343 0.078 Uiso 1 1 calc R U . . .
H10F H 0.009338 0.697435 0.320459 0.078 Uiso 1 1 calc R U . . .
C108 C -0.1801(12) 0.7443(8) 0.2645(8) 0.053(4) Uani 1 1 d . U . . .
H10G H -0.196798 0.768938 0.242182 0.080 Uiso 1 1 calc R U . . .
H10H H -0.200586 0.756153 0.295833 0.080 Uiso 1 1 calc R U . . .
H10I H -0.207452 0.708709 0.244677 0.080 Uiso 1 1 calc R U . . .
C109 C -0.0369(12) 0.7991(6) 0.3101(6) 0.040(4) Uani 1 1 d . U . . .
H10J H -0.050743 0.822020 0.285877 0.060 Uiso 1 1 calc R U . . .
H10K H 0.027380 0.797907 0.322772 0.060 Uiso 1 1 calc R U . . .
H10L H -0.060099 0.813226 0.340044 0.060 Uiso 1 1 calc R U . . .
C110 C -0.0220(12) 0.6510(7) 0.1109(6) 0.040(3) Uani 1 1 d . U . . .
C111 C -0.1070(13) 0.6557(8) 0.0692(7) 0.051(4) Uani 1 1 d . U . . .
H11D H -0.108373 0.631169 0.035418 0.076 Uiso 1 1 calc R U . . .
H11E H -0.108889 0.692085 0.065517 0.076 Uiso 1 1 calc R U . . .
H11F H -0.158258 0.646743 0.079967 0.076 Uiso 1 1 calc R U . . .
C112 C -0.0148(14) 0.5931(7) 0.1113(7) 0.050(4) Uani 1 1 d . U . . .
H11G H -0.024249 0.571317 0.075200 0.075 Uiso 1 1 calc R U . . .
H11H H -0.059749 0.582104 0.125944 0.075 Uiso 1 1 calc R U . . .
H11I H 0.044155 0.588564 0.132948 0.075 Uiso 1 1 calc R U . . .
C113 C 0.0525(13) 0.6709(7) 0.0955(7) 0.046(4) Uani 1 1 d . U . . .
H11J H 0.050485 0.650566 0.059841 0.069 Uiso 1 1 calc R U . . .
H11K H 0.108725 0.666815 0.120229 0.069 Uiso 1 1 calc R U . . .
H11L H 0.047236 0.708485 0.096192 0.069 Uiso 1 1 calc R U . . .
C114 C 0.0780(13) 0.9010(7) 0.1331(6) 0.042(3) Uani 1 1 d . U . . .
H114 H 0.135661 0.923023 0.149558 0.050 Uiso 1 1 calc R U . . .
C115 C -0.0003(14) 0.9328(8) 0.1277(8) 0.055(3) Uani 1 1 d . U . . .
H11M H -0.021469 0.934549 0.090563 0.066 Uiso 1 1 calc R U . . .
H11N H 0.019687 0.969469 0.149454 0.066 Uiso 1 1 calc R U . . .
C116 C -0.0800(14) 0.9144(8) 0.1427(8) 0.056(3) Uani 1 1 d . U . . .
H11O H -0.086927 0.940940 0.173943 0.068 Uiso 1 1 calc R U . . .
H11P H -0.134403 0.912333 0.113339 0.068 Uiso 1 1 calc R U . . .
C117 C -0.0702(14) 0.8625(8) 0.1545(8) 0.053(3) Uani 1 1 d . U . . .
H117 H -0.098778 0.858636 0.181925 0.064 Uiso 1 1 calc R U . . .
C118 C -0.0690(14) 0.8145(8) 0.1185(7) 0.053(3) Uani 1 1 d . U . . .
H118 H -0.098005 0.783572 0.124700 0.064 Uiso 1 1 calc R U . . .
C119 C -0.0763(15) 0.8098(8) 0.0624(8) 0.058(3) Uani 1 1 d . U . . .
H11Q H -0.123987 0.831495 0.048494 0.069 Uiso 1 1 calc R U . . .
H11R H -0.093856 0.772384 0.042334 0.069 Uiso 1 1 calc R U . . .
C120 C 0.0069(14) 0.8269(8) 0.0528(7) 0.055(3) Uani 1 1 d . U . . .
H12A H -0.008124 0.852383 0.030832 0.066 Uiso 1 1 calc R U . . .
H12B H 0.027306 0.795423 0.031827 0.066 Uiso 1 1 calc R U . . .
C121 C 0.0846(13) 0.8524(7) 0.1008(6) 0.042(3) Uani 1 1 d . U . . .
H121 H 0.144572 0.845924 0.096080 0.051 Uiso 1 1 calc R U . . .
C122 C 0.4643(11) 0.8457(6) 0.2275(6) 0.032(2) Uani 1 1 d . U . . .
C123 C 0.5438(12) 0.8532(7) 0.2692(7) 0.040(3) Uani 1 1 d . U . . .
C124 C 0.6177(14) 0.8804(8) 0.2654(8) 0.054(3) Uani 1 1 d . U . . .
H124 H 0.671196 0.884645 0.293112 0.065 Uiso 1 1 calc R U . . .
C125 C 0.6169(16) 0.9008(9) 0.2246(9) 0.065(3) Uani 1 1 d . U . . .
C126 C 0.5388(14) 0.8930(8) 0.1829(8) 0.056(3) Uani 1 1 d . U . . .
H126 H 0.537934 0.905257 0.152840 0.067 Uiso 1 1 calc R U . . .
C127 C 0.4622(13) 0.8675(7) 0.1848(7) 0.044(3) Uani 1 1 d . U . . .
C128 C 0.5533(11) 0.8341(6) 0.3170(6) 0.037(3) Uani 1 1 d . U . . .
H128 H 0.496445 0.813931 0.312395 0.044 Uiso 1 1 calc R U . . .
C129 C 0.5660(11) 0.8808(7) 0.3637(7) 0.043(4) Uani 1 1 d . U . . .
H12C H 0.620318 0.902213 0.368464 0.065 Uiso 1 1 calc R U . . .
H12D H 0.570765 0.868422 0.395251 0.065 Uiso 1 1 calc R U . . .
H12E H 0.515352 0.902494 0.357815 0.065 Uiso 1 1 calc R U . . .
C130 C 0.6285(12) 0.7973(7) 0.3289(7) 0.041(4) Uani 1 1 d . U . . .
H13D H 0.620228 0.766410 0.298641 0.062 Uiso 1 1 calc R U . . .
H13E H 0.627493 0.785362 0.360033 0.062 Uiso 1 1 calc R U . . .
H13F H 0.685632 0.816625 0.335603 0.062 Uiso 1 1 calc R U . . .
C131 C 0.6971(18) 0.9315(10) 0.2203(11) 0.082(4) Uani 1 1 d . U . . .
H131 H 0.697777 0.909961 0.184689 0.099 Uiso 1 1 calc R U . . .
C132 C 0.7805(19) 0.9192(11) 0.2491(12) 0.101(7) Uani 1 1 d . U . . .
H13G H 0.807524 0.949675 0.278800 0.121 Uiso 1 1 calc R U . . .
H13H H 0.818992 0.910911 0.226078 0.121 Uiso 1 1 calc R U . . .
H13I H 0.772538 0.888453 0.262418 0.121 Uiso 1 1 calc R U . . .
C133 C 0.6803(18) 0.9830(10) 0.2066(11) 0.094(7) Uani 1 1 d . U . . .
H13J H 0.715835 0.987834 0.183691 0.140 Uiso 1 1 calc R U . . .
H13K H 0.696471 1.011973 0.238924 0.140 Uiso 1 1 calc R U . . .
H13L H 0.617362 0.983118 0.188295 0.140 Uiso 1 1 calc R U . . .
C134 C 0.3777(12) 0.8630(7) 0.1393(7) 0.043(3) Uani 1 1 d . U . . .
H134 H 0.341027 0.830309 0.136039 0.052 Uiso 1 1 calc R U . . .
C135 C 0.3973(15) 0.8586(8) 0.0872(7) 0.059(5) Uani 1 1 d . U . . .
H13R H 0.341515 0.853666 0.058927 0.088 Uiso 1 1 calc R U . . .
H13M H 0.432266 0.828153 0.079936 0.088 Uiso 1 1 calc R U . . .
H13N H 0.430645 0.891093 0.089096 0.088 Uiso 1 1 calc R U . . .
C136 C 0.3255(13) 0.9096(7) 0.1505(7) 0.049(4) Uani 1 1 d . U . . .
H13O H 0.355757 0.941129 0.147647 0.074 Uiso 1 1 calc R U . . .
H13P H 0.319847 0.915528 0.186221 0.074 Uiso 1 1 calc R U . . .
H13Q H 0.266515 0.902950 0.125043 0.074 Uiso 1 1 calc R U . . .
C137 C 0.1873(10) 0.8890(5) 0.3940(5) 0.024(2) Uani 1 1 d . U . . .
C138 C 0.1727(10) 0.8544(6) 0.4238(6) 0.027(2) Uani 1 1 d . U . . .
C139 C 0.1016(11) 0.8584(6) 0.4451(6) 0.031(2) Uani 1 1 d . U . . .
H139 H 0.095852 0.835980 0.466734 0.037 Uiso 1 1 calc R U . . .
C140 C 0.0379(12) 0.8953(6) 0.4349(6) 0.036(2) Uani 1 1 d . U . . .
C141 C 0.0432(11) 0.9268(6) 0.4018(6) 0.032(2) Uani 1 1 d . U . . .
H141 H -0.001329 0.950111 0.392913 0.039 Uiso 1 1 calc R U . . .
C142 C 0.1171(11) 0.9235(6) 0.3814(6) 0.029(2) Uani 1 1 d . U . . .
C143 C 0.2291(11) 0.8106(6) 0.4335(6) 0.033(3) Uani 1 1 d . U . . .
H143 H 0.275886 0.811671 0.415393 0.039 Uiso 1 1 calc R U . . .
C144 C 0.2773(12) 0.8161(7) 0.4916(7) 0.045(4) Uani 1 1 d . U . . .
H14D H 0.314344 0.786290 0.494823 0.067 Uiso 1 1 calc R U . . .
H14E H 0.233840 0.815936 0.511126 0.067 Uiso 1 1 calc R U . . .
H14F H 0.314667 0.849478 0.506145 0.067 Uiso 1 1 calc R U . . .
C145 C 0.1743(13) 0.7557(6) 0.4066(7) 0.046(4) Uani 1 1 d . U . . .
H14G H 0.127281 0.752984 0.423113 0.069 Uiso 1 1 calc R U . . .
H14H H 0.213397 0.727014 0.410970 0.069 Uiso 1 1 calc R U . . .
H14I H 0.147948 0.752754 0.369023 0.069 Uiso 1 1 calc R U . . .
C146 C -0.0363(13) 0.9015(7) 0.4593(7) 0.047(3) Uani 1 1 d . U . . .
H146 H -0.074684 0.928049 0.445230 0.056 Uiso 1 1 calc R U . . .
C147 C -0.0021(15) 0.9229(9) 0.5188(8) 0.065(5) Uani 1 1 d . U . . .
H14J H 0.059381 0.914338 0.531009 0.097 Uiso 1 1 calc R U . . .
H14K H -0.038622 0.906791 0.535488 0.097 Uiso 1 1 calc R U . . .
H14L H -0.004869 0.961534 0.528173 0.097 Uiso 1 1 calc R U . . .
C148 C -0.0925(18) 0.8511(10) 0.4461(11) 0.092(6) Uani 1 1 d . U . . .
H14M H -0.153543 0.856180 0.427794 0.138 Uiso 1 1 calc R U . . .
H14N H -0.091226 0.841186 0.478563 0.138 Uiso 1 1 calc R U . . .
H14O H -0.069755 0.822918 0.423259 0.138 Uiso 1 1 calc R U . . .
C149 C 0.1167(11) 0.9561(6) 0.3410(6) 0.031(3) Uani 1 1 d . U . . .
H149 H 0.173231 0.950558 0.331239 0.037 Uiso 1 1 calc R U . . .
C150 C 0.0418(12) 0.9348(6) 0.2910(6) 0.040(4) Uani 1 1 d . U . . .
H15D H 0.054167 0.946275 0.261962 0.060 Uiso 1 1 calc R U . . .
H15E H -0.013700 0.948533 0.296228 0.060 Uiso 1 1 calc R U . . .
H15F H 0.036348 0.896006 0.282401 0.060 Uiso 1 1 calc R U . . .
C151 C 0.1163(11) 1.0155(6) 0.3650(6) 0.033(3) Uani 1 1 d . U . . .
H15G H 0.131053 1.035342 0.341941 0.050 Uiso 1 1 calc R U . . .
H15H H 0.160069 1.025812 0.399690 0.050 Uiso 1 1 calc R U . . .
H15I H 0.057363 1.023568 0.368625 0.050 Uiso 1 1 calc R U . . .
C152 C 0.3233(10) 0.9749(5) 0.3991(6) 0.025(2) Uani 1 1 d . U . . .
C153 C 0.3299(10) 1.0019(6) 0.4522(6) 0.029(2) Uani 1 1 d . U . . .
C154 C 0.3453(11) 1.0569(6) 0.4672(6) 0.033(3) Uani 1 1 d . U . . .
H154 H 0.349432 1.075213 0.502496 0.039 Uiso 1 1 calc R U . . .
C155 C 0.3549(11) 1.0864(6) 0.4327(6) 0.035(2) Uani 1 1 d . U . . .
C156 C 0.3528(11) 1.0601(6) 0.3831(6) 0.033(3) Uani 1 1 d . U . . .
H156 H 0.363023 1.079562 0.359955 0.040 Uiso 1 1 calc R U . . .
C157 C 0.3361(10) 1.0049(5) 0.3649(6) 0.028(2) Uani 1 1 d . U . . .
C158 C 0.3235(8) 0.9769(6) 0.4948(5) 0.032(3) Uani 1 1 d D U . . .
H158 H 0.310118 0.938107 0.477301 0.039 Uiso 1 1 calc R U . . .
C159 C 0.2501(10) 0.9929(6) 0.5175(6) 0.034(3) Uani 1 1 d D U . . .
H15J H 0.201949 1.003339 0.491350 0.051 Uiso 1 1 calc R U . . .
H15K H 0.271244 1.022976 0.548635 0.051 Uiso 1 1 calc R U . . .
H15L H 0.228527 0.963089 0.527786 0.051 Uiso 1 1 calc R U . . .
C160 C 0.4082(10) 0.9811(7) 0.5365(6) 0.038(3) Uani 1 1 d D U . . .
H16A H 0.450102 0.958913 0.522087 0.057 Uiso 1 1 calc R U . . .
H16B H 0.397912 0.969002 0.565659 0.057 Uiso 1 1 calc R U . . .
H16C H 0.432702 1.018095 0.549271 0.057 Uiso 1 1 calc R U . . .
C161 C 0.3648(12) 1.1465(6) 0.4484(7) 0.037(3) Uani 1 1 d . U . . .
H161 H 0.323016 1.156925 0.418245 0.044 Uiso 1 1 calc R U . . .
C162 C 0.3342(13) 1.1727(7) 0.4955(7) 0.045(4) Uani 1 1 d . U . . .
H16D H 0.272866 1.159852 0.489709 0.068 Uiso 1 1 calc R U . . .
H16E H 0.337649 1.211265 0.500474 0.068 Uiso 1 1 calc R U . . .
H16F H 0.372126 1.164150 0.527024 0.068 Uiso 1 1 calc R U . . .
C163 C 0.4508(12) 1.1680(6) 0.4508(7) 0.042(4) Uani 1 1 d . U . . .
H16G H 0.463345 1.153393 0.417104 0.063 Uiso 1 1 calc R U . . .
H16H H 0.496166 1.158594 0.479098 0.063 Uiso 1 1 calc R U . . .
H16I H 0.451288 1.206737 0.457691 0.063 Uiso 1 1 calc R U . . .
C164 C 0.3376(11) 0.9802(6) 0.3088(6) 0.031(3) Uani 1 1 d . U . . .
H164 H 0.325304 0.941048 0.301521 0.037 Uiso 1 1 calc R U . . .
C165 C 0.2633(11) 1.0002(6) 0.2697(6) 0.035(3) Uani 1 1 d . U . . .
H16J H 0.269932 0.987881 0.234165 0.052 Uiso 1 1 calc R U . . .
H16K H 0.266839 1.039023 0.279974 0.052 Uiso 1 1 calc R U . . .
H16L H 0.205690 0.986254 0.269955 0.052 Uiso 1 1 calc R U . . .
C166 C 0.4301(11) 0.9900(6) 0.3022(6) 0.036(3) Uani 1 1 d . U . . .
H16M H 0.435524 0.965047 0.270162 0.054 Uiso 1 1 calc R U . . .
H16N H 0.475823 0.984790 0.332784 0.054 Uiso 1 1 calc R U . . .
H16O H 0.437532 1.026433 0.299527 0.054 Uiso 1 1 calc R U . . .
C167 C 0.4443(11) 0.6913(6) 0.2677(6) 0.032(2) Uani 1 1 d . U . . .
C168 C 0.5072(12) 0.6715(7) 0.2397(7) 0.041(3) Uani 1 1 d . U . . .
C169 C 0.5768(13) 0.6473(7) 0.2636(8) 0.052(3) Uani 1 1 d . U . . .
H169 H 0.617446 0.634773 0.244205 0.062 Uiso 1 1 calc R U . . .
C170 C 0.5941(15) 0.6393(8) 0.3124(8) 0.058(3) Uani 1 1 d . U . . .
C171 C 0.5363(13) 0.6591(7) 0.3400(7) 0.045(3) Uani 1 1 d . U . . .
H171 H 0.547643 0.655517 0.374937 0.055 Uiso 1 1 calc R U . . .
C172 C 0.4616(11) 0.6842(6) 0.3199(6) 0.036(2) Uani 1 1 d . U . . .
C173 C 0.4963(12) 0.6762(6) 0.1855(7) 0.040(3) Uani 1 1 d . U . . .
H173 H 0.442200 0.695243 0.174626 0.048 Uiso 1 1 calc R U . . .
C174 C 0.5770(12) 0.7081(7) 0.1833(7) 0.045(4) Uani 1 1 d . U . . .
H17C H 0.569929 0.709476 0.146929 0.067 Uiso 1 1 calc R U . . .
H17D H 0.630955 0.690977 0.195907 0.067 Uiso 1 1 calc R U . . .
H17E H 0.581222 0.744281 0.205721 0.067 Uiso 1 1 calc R U . . .
C175 C 0.4847(13) 0.6211(7) 0.1470(7) 0.046(4) Uani 1 1 d . U . . .
H17G H 0.429899 0.602341 0.145623 0.069 Uiso 1 1 calc R U . . .
H17H H 0.535101 0.600844 0.158929 0.069 Uiso 1 1 calc R U . . .
H17F H 0.481844 0.624882 0.111830 0.069 Uiso 1 1 calc R U . . .
C176 C 0.6756(17) 0.6110(10) 0.3368(10) 0.074(4) Uani 1 1 d . U . . .
H176 H 0.683721 0.586830 0.304172 0.089 Uiso 1 1 calc R U . . .
C177 C 0.653(2) 0.5712(11) 0.3629(11) 0.101(7) Uani 1 1 d . U . . .
H17J H 0.631216 0.537396 0.336597 0.152 Uiso 1 1 calc R U . . .
H17K H 0.606250 0.583968 0.379444 0.152 Uiso 1 1 calc R U . . .
H17I H 0.705273 0.566138 0.389900 0.152 Uiso 1 1 calc R U . . .
C178 C 0.7538(19) 0.6441(12) 0.3538(12) 0.106(7) Uani 1 1 d . U . . .
H17M H 0.803945 0.624611 0.367768 0.127 Uiso 1 1 calc R U . . .
H17N H 0.749492 0.675166 0.381550 0.127 Uiso 1 1 calc R U . . .
H17L H 0.762838 0.655774 0.324119 0.127 Uiso 1 1 calc R U . . .
C179 C 0.4020(11) 0.7045(6) 0.3553(6) 0.035(3) Uani 1 1 d . U . . .
H179 H 0.352331 0.722322 0.336027 0.041 Uiso 1 1 calc R U . . .
C180 C 0.3644(13) 0.6586(6) 0.3690(7) 0.044(4) Uani 1 1 d . U . . .
H18C H 0.341145 0.629746 0.337027 0.066 Uiso 1 1 calc R U . . .
H18D H 0.316531 0.670121 0.384615 0.066 Uiso 1 1 calc R U . . .
H18E H 0.411081 0.645975 0.394316 0.066 Uiso 1 1 calc R U . . .
C181 C 0.4548(13) 0.7439(6) 0.4054(7) 0.044(4) Uani 1 1 d . U . . .
H18F H 0.517874 0.743372 0.407784 0.066 Uiso 1 1 calc R U . . .
H18G H 0.444732 0.734326 0.435885 0.066 Uiso 1 1 calc R U . . .
H18H H 0.435885 0.779606 0.404970 0.066 Uiso 1 1 calc R U . . .
C182 C 0.2918(11) 0.6662(5) 0.1647(6) 0.029(2) Uani 1 1 d . U . . .
C183 C 0.2828(11) 0.6695(6) 0.1135(6) 0.031(2) Uani 1 1 d . U . . .
C184 C 0.2489(12) 0.6260(6) 0.0703(7) 0.039(3) Uani 1 1 d . U . . .
H184 H 0.245607 0.629089 0.035931 0.046 Uiso 1 1 calc R U . . .
C185 C 0.2198(13) 0.5780(6) 0.0763(7) 0.044(3) Uani 1 1 d . U . . .
C186 C 0.2259(12) 0.5750(6) 0.1265(6) 0.039(3) Uani 1 1 d . U . . .
H186 H 0.203059 0.543372 0.131112 0.047 Uiso 1 1 calc R U . . .
C187 C 0.2645(11) 0.6169(6) 0.1717(6) 0.034(2) Uani 1 1 d . U . . .
C188 C 0.3074(11) 0.7191(6) 0.1000(6) 0.033(3) Uani 1 1 d . U . . .
H188 H 0.336940 0.745968 0.133746 0.040 Uiso 1 1 calc R U . . .
C189 C 0.2240(11) 0.7419(6) 0.0719(6) 0.037(3) Uani 1 1 d . U . . .
H18I H 0.240898 0.772512 0.060916 0.055 Uiso 1 1 calc R U . . .
H18J H 0.187763 0.753145 0.095938 0.055 Uiso 1 1 calc R U . . .
H18K H 0.189925 0.714713 0.040829 0.055 Uiso 1 1 calc R U . . .
C190 C 0.3715(12) 0.7101(6) 0.0668(7) 0.043(4) Uani 1 1 d . U . . .
H19A H 0.341961 0.686872 0.031963 0.065 Uiso 1 1 calc R U . . .
H19B H 0.422917 0.693438 0.084111 0.065 Uiso 1 1 calc R U . . .
H19C H 0.391104 0.744221 0.063044 0.065 Uiso 1 1 calc R U . . .
C191 C 0.1770(12) 0.5312(7) 0.0282(7) 0.060(4) Uani 1 1 d D U . . .
H191 H 0.145384 0.505766 0.040307 0.072 Uiso 1 1 calc R U . . .
C192 C 0.1118(15) 0.5475(9) -0.0145(8) 0.074(6) Uani 1 1 d D U . . .
H19D H 0.091700 0.517043 -0.045193 0.111 Uiso 1 1 calc R U . . .
H19E H 0.139398 0.575752 -0.024144 0.111 Uiso 1 1 calc R U . . .
H19F H 0.061132 0.560657 -0.002321 0.111 Uiso 1 1 calc R U . . .
C193 C 0.2523(16) 0.5050(10) 0.0132(11) 0.105(7) Uani 1 1 d D U . . .
H19G H 0.230411 0.471808 -0.013992 0.158 Uiso 1 1 calc R U . . .
H19H H 0.293555 0.497313 0.044210 0.158 Uiso 1 1 calc R U . . .
H19I H 0.282852 0.528488 -0.000444 0.158 Uiso 1 1 calc R U . . .
C194 C 0.2693(12) 0.6060(6) 0.2251(7) 0.038(3) Uani 1 1 d . U . . .
H194 H 0.293679 0.639876 0.252405 0.046 Uiso 1 1 calc R U . . .
C195 C 0.3379(14) 0.5649(7) 0.2365(7) 0.049(4) Uani 1 1 d . U . . .
H19J H 0.322659 0.532759 0.207245 0.074 Uiso 1 1 calc R U . . .
H19K H 0.337389 0.555936 0.269135 0.074 Uiso 1 1 calc R U . . .
H19L H 0.396962 0.579994 0.240206 0.074 Uiso 1 1 calc R U . . .
C196 C 0.1789(13) 0.5924(7) 0.2314(7) 0.046(4) Uani 1 1 d . U . . .
H19M H 0.140850 0.621492 0.226573 0.069 Uiso 1 1 calc R U . . .
H19N H 0.186755 0.587505 0.266721 0.069 Uiso 1 1 calc R U . . .
H19O H 0.151301 0.559696 0.204951 0.069 Uiso 1 1 calc R U . . .
C01 C 0.517(3) 0.5244(15) 0.9939(17) 0.157(10) Uani 1 1 d . U . . .
H01A H 0.487818 0.553696 1.012045 0.189 Uiso 1 1 calc R U . . .
H01B H 0.579975 0.529776 1.014541 0.189 Uiso 1 1 calc R U . . .
C02 C 0.516(3) 0.5378(16) 0.9458(16) 0.155(10) Uani 1 1 d . U . . .
H02A H 0.454414 0.534758 0.923142 0.186 Uiso 1 1 calc R U . . .
H02B H 0.549515 0.512173 0.926684 0.186 Uiso 1 1 calc R U . . .
C03 C 0.556(3) 0.5924(16) 0.9554(16) 0.166(11) Uani 1 1 d . U . . .
H03A H 0.620237 0.593377 0.970252 0.249 Uiso 1 1 calc R U . . .
H03B H 0.531383 0.617191 0.980258 0.249 Uiso 1 1 calc R U . . .
H03C H 0.542410 0.602645 0.922113 0.249 Uiso 1 1 calc R U . . .
C04 C 0.487(2) 0.0287(11) 1.0040(13) 0.118(8) Uani 1 1 d . U . . .
H04A H 0.541351 0.053222 1.020757 0.142 Uiso 1 1 calc R U . . .
H04B H 0.448959 0.035461 1.027690 0.142 Uiso 1 1 calc R U . . .
C05 C 0.438(2) 0.0393(13) 0.9507(13) 0.119(8) Uani 1 1 d . U . . .
H05A H 0.479588 0.042179 0.930134 0.143 Uiso 1 1 calc R U . . .
H05B H 0.391691 0.010411 0.929827 0.143 Uiso 1 1 calc R U . . .
C06 C 0.397(3) 0.0913(14) 0.9652(14) 0.141(10) Uani 1 1 d . U . . .
H06A H 0.349131 0.094842 0.934971 0.212 Uiso 1 1 calc R U . . .
H06B H 0.442586 0.120759 0.974997 0.212 Uiso 1 1 calc R U . . .
H06C H 0.374078 0.091988 0.995019 0.212 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 C19 2.147(19) . ?
Ir1 C20 2.160(17) . ?
Ir1 C23 2.172(17) . ?
Ir1 C16 2.193(17) . ?
Ir1 Si3 2.360(4) . ?
Ir1 Sn1 2.5794(11) . ?
Sn1 N2 2.181(13) . ?
Sn1 N1 2.200(12) . ?
Sn1 Si4 2.600(4) . ?
Sn1 C1 2.645(14) . ?
Sn1 Si3 2.946(4) . ?
Si1 Si3 2.284(6) . ?
Si1 Si4 2.292(5) . ?
Si1 Si2 2.352(5) . ?
Si1 Si6 2.374(6) . ?
Si2 C39 1.894(16) . ?
Si2 C54 1.921(14) . ?
Si2 Cl1 2.088(5) . ?
Si3 Si6 2.322(6) . ?
Si3 Si4 2.596(5) . ?
Si4 Si5 2.380(6) . ?
Si5 C84 1.937(15) . ?
Si5 C69 1.943(17) . ?
Si5 Si6 2.372(5) . ?
Si6 C24 1.882(18) . ?
N1 C1 1.324(19) . ?
N1 C8 1.508(18) . ?
N2 C1 1.338(18) . ?
N2 C12 1.50(2) . ?
C1 C2 1.50(2) . ?
C2 C7 1.35(2) . ?
C2 C3 1.40(2) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.32(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.29(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.44(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.50(2) . ?
C8 C9 1.52(2) . ?
C8 C10 1.59(2) . ?
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 C14 1.49(3) . ?
C12 C15 1.50(2) . ?
C12 C13 1.52(2) . ?
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 1.40(2) . ?
C16 C17 1.47(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.45(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.53(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.42(2) . ?
C19 H19 1.0000 . ?
C20 C21 1.49(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.53(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.54(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C29 1.40(2) . ?
C24 C25 1.44(2) . ?
C25 C26 1.39(3) . ?
C25 C30 1.51(3) . ?
C26 C27 1.38(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.41(3) . ?
C27 C33B 1.64(4) . ?
C27 C33A 1.64(4) . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C36 1.53(3) . ?
C30 C31 1.55(3) . ?
C30 C32 1.55(2) . ?
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 . ?
C33A C35A 1.48(3) . ?
C33A C34A 1.48(3) . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C33B C34B 1.26(7) . ?
C33B C35B 1.48(3) . ?
C33B H33B 1.0000 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C38 1.53(2) . ?
C36 C37 1.54(2) . ?
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 1.39(2) . ?
C39 C44 1.43(2) . ?
C40 C41 1.38(2) . ?
C40 C45 1.54(2) . ?
C41 C42 1.38(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.41(2) . ?
C42 C48 1.56(2) . ?
C43 C44 1.37(2) . ?
C43 H43 0.9500 . ?
C44 C51 1.52(2) . ?
C45 C46 1.49(2) . ?
C45 C47 1.53(2) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.502(18) . ?
C48 C50B 1.507(18) . ?
C48 C50A 1.507(18) . ?
C48 H48A 1.0000 . ?
C48 H48B 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 C53 1.52(2) . ?
C51 C52 1.57(2) . ?
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 1.39(2) . ?
C54 C55 1.43(2) . ?
C55 C56 1.39(2) . ?
C55 C60 1.55(2) . ?
C56 C57 1.41(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.34(2) . ?
C57 C63 1.57(2) . ?
C58 C59 1.38(2) . ?
C58 H58 0.9500 . ?
C59 C66 1.54(2) . ?
C60 C62 1.47(2) . ?
C60 C61 1.55(2) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.40(3) . ?
C63 C64 1.51(2) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.48(2) . ?
C66 C67 1.52(2) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.39(2) . ?
C69 C74 1.40(2) . ?
C70 C71 1.38(3) . ?
C70 C75 1.50(2) . ?
C71 C72 1.36(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.41(3) . ?
C72 C78 1.47(3) . ?
C73 C74 1.39(2) . ?
C73 H73 0.9500 . ?
C74 C81 1.51(2) . ?
C75 C77 1.52(3) . ?
C75 C76 1.53(2) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.472(12) . ?
C78 C80 1.473(12) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.52(2) . ?
C81 C82 1.56(2) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.41(2) . ?
C84 C89 1.41(2) . ?
C85 C86 1.39(2) . ?
C85 C90 1.53(2) . ?
C86 C87 1.40(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.36(2) . ?
C87 C93 1.52(2) . ?
C88 C89 1.41(2) . ?
C88 H88 0.9500 . ?
C89 C96 1.54(2) . ?
C90 C91 1.50(2) . ?
C90 C92 1.53(2) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.45(3) . ?
C93 C94 1.49(3) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.50(2) . ?
C96 C97 1.59(2) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
Ir2 C121 2.109(16) . ?
Ir2 C118 2.169(19) . ?
Ir2 C114 2.173(15) . ?
Ir2 C117 2.20(2) . ?
Ir2 Si9 2.331(4) . ?
Ir2 Sn2 2.5777(11) . ?
Sn2 N3 2.158(13) . ?
Sn2 N4 2.187(12) . ?
Sn2 Si10 2.597(4) . ?
Sn2 C99 2.626(15) . ?
Sn2 Si9 2.927(4) . ?
Si7 Si10 2.299(5) . ?
Si7 Si9 2.318(6) . ?
Si7 Si8 2.354(5) . ?
Si7 Si12 2.368(6) . ?
Si8 C137 1.876(15) . ?
Si8 C152 1.912(14) . ?
Si8 Cl2 2.086(5) . ?
Si9 Si12 2.344(6) . ?
Si9 Si10 2.597(5) . ?
Si10 Si11 2.375(6) . ?
Si11 C167 1.928(16) . ?
Si11 C182 1.931(15) . ?
Si11 Si12 2.370(5) . ?
Si12 C122 1.896(17) . ?
N3 C99 1.303(18) . ?
N3 C106 1.48(2) . ?
N4 C99 1.35(2) . ?
N4 C110 1.46(2) . ?
C99 C100 1.50(2) . ?
C100 C105 1.37(2) . ?
C100 C101 1.41(2) . ?
C101 C102 1.39(2) . ?
C101 H101 0.9500 . ?
C102 C103 1.36(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.41(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.40(2) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C108 1.53(3) . ?
C106 C109 1.54(2) . ?
C106 C107 1.54(3) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 C113 1.49(2) . ?
C110 C112 1.52(2) . ?
C110 C111 1.53(2) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 C121 1.38(2) . ?
C114 C115 1.48(3) . ?
C114 H114 1.0000 . ?
C115 C116 1.54(3) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 C117 1.47(3) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C117 C118 1.39(3) . ?
C117 H117 1.0000 . ?
C118 C119 1.48(3) . ?
C118 H118 1.0000 . ?
C119 C120 1.49(3) . ?
C119 H11Q 0.9900 . ?
C119 H11R 0.9900 . ?
C120 C121 1.53(2) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H121 1.0000 . ?
C122 C127 1.41(2) . ?
C122 C123 1.42(2) . ?
C123 C124 1.41(3) . ?
C123 C128 1.48(2) . ?
C124 C125 1.35(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.40(3) . ?
C125 C131 1.54(3) . ?
C126 C127 1.40(3) . ?
C126 H126 0.9500 . ?
C127 C134 1.53(2) . ?
C128 C129 1.50(2) . ?
C128 C130 1.54(2) . ?
C128 H128 1.0000 . ?
C129 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 C132 1.42(3) . ?
C131 C133 1.49(3) . ?
C131 H131 1.0000 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 C136 1.49(3) . ?
C134 C135 1.52(2) . ?
C134 H134 1.0000 . ?
C135 H13R 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C137 C138 1.417(19) . ?
C137 C142 1.45(2) . ?
C138 C139 1.39(2) . ?
C138 C143 1.48(2) . ?
C139 C140 1.41(2) . ?
C139 H139 0.9500 . ?
C140 C141 1.38(2) . ?
C140 C146 1.49(2) . ?
C141 C142 1.42(2) . ?
C141 H141 0.9500 . ?
C142 C149 1.55(2) . ?
C143 C144 1.53(2) . ?
C143 C145 1.57(2) . ?
C143 H143 1.0000 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C146 C148 1.49(3) . ?
C146 C147 1.52(3) . ?
C146 H146 1.0000 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C148 H14M 0.9800 . ?
C148 H14N 0.9800 . ?
C148 H14O 0.9800 . ?
C149 C150 1.52(2) . ?
C149 C151 1.528(19) . ?
C149 H149 1.0000 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C152 C157 1.41(2) . ?
C152 C153 1.43(2) . ?
C153 C154 1.39(2) . ?
C153 C158 1.49(2) . ?
C154 C155 1.39(2) . ?
C154 H154 0.9500 . ?
C155 C156 1.35(2) . ?
C155 C161 1.51(2) . ?
C156 C157 1.40(2) . ?
C156 H156 0.9500 . ?
C157 C164 1.52(2) . ?
C158 C159 1.477(11) . ?
C158 C160 1.480(11) . ?
C158 H158 1.0000 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C163 1.45(2) . ?
C161 C162 1.51(2) . ?
C161 H161 1.0000 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 C165 1.54(2) . ?
C164 C166 1.55(2) . ?
C164 H164 1.0000 . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C167 C172 1.44(2) . ?
C167 C168 1.44(2) . ?
C168 C169 1.36(2) . ?
C168 C173 1.48(2) . ?
C169 C170 1.36(3) . ?
C169 H169 0.9500 . ?
C170 C171 1.36(3) . ?
C170 C176 1.55(3) . ?
C171 C172 1.39(2) . ?
C171 H171 0.9500 . ?
C172 C179 1.54(2) . ?
C173 C175 1.53(2) . ?
C173 C174 1.54(2) . ?
C173 H173 1.0000 . ?
C174 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17F 0.9800 . ?
C176 C178 1.40(3) . ?
C176 C177 1.49(3) . ?
C176 H176 1.0000 . ?
C177 H17J 0.9800 . ?
C177 H17K 0.9800 . ?
C177 H17I 0.9800 . ?
C178 H17M 0.9800 . ?
C178 H17N 0.9800 . ?
C178 H17L 0.9800 . ?
C179 C180 1.51(2) . ?
C179 C181 1.51(2) . ?
C179 H179 1.0000 . ?
C180 H18C 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C182 C183 1.39(2) . ?
C182 C187 1.43(2) . ?
C183 C184 1.40(2) . ?
C183 C188 1.51(2) . ?
C184 C185 1.40(2) . ?
C184 H184 0.9500 . ?
C185 C186 1.37(2) . ?
C185 C191 1.54(2) . ?
C186 C187 1.42(2) . ?
C186 H186 0.9500 . ?
C187 C194 1.54(2) . ?
C188 C190 1.52(2) . ?
C188 C189 1.53(2) . ?
C188 H188 1.0000 . ?
C189 H18I 0.9800 . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 C193 1.477(12) . ?
C191 C192 1.477(12) . ?
C191 H191 1.0000 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C193 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
C194 C196 1.53(2) . ?
C194 C195 1.55(2) . ?
C194 H194 1.0000 . ?
C195 H19J 0.9800 . ?
C195 H19K 0.9800 . ?
C195 H19L 0.9800 . ?
C196 H19M 0.9800 . ?
C196 H19N 0.9800 . ?
C196 H19O 0.9800 . ?
C01 C02 1.44(5) . ?
C01 C01 1.52(7) 2_667 ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 C03 1.49(5) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
C04 C04 1.53(6) 2_657 ?
C04 C05 1.54(4) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 C06 1.51(4) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C06 H06A 0.9800 . ?
C06 H06B 0.9800 . ?
C06 H06C 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
C19 Ir1 C20 38.5(6) . . ?
C19 Ir1 C23 97.8(7) . . ?
C20 Ir1 C23 82.9(7) . . ?
C19 Ir1 C16 80.5(7) . . ?
C20 Ir1 C16 89.6(7) . . ?
C23 Ir1 C16 37.4(6) . . ?
C19 Ir1 Si3 162.3(5) . . ?
C20 Ir1 Si3 156.0(5) . . ?
C23 Ir1 Si3 95.7(5) . . ?
C16 Ir1 Si3 103.8(5) . . ?
C19 Ir1 Sn1 103.3(5) . . ?
C20 Ir1 Sn1 92.3(5) . . ?
C23 Ir1 Sn1 139.1(5) . . ?
C16 Ir1 Sn1 175.7(5) . . ?
Si3 Ir1 Sn1 73.09(10) . . ?
N2 Sn1 N1 60.2(4) . . ?
N2 Sn1 Ir1 132.7(3) . . ?
N1 Sn1 Ir1 117.9(3) . . ?
N2 Sn1 Si4 116.4(3) . . ?
N1 Sn1 Si4 118.7(3) . . ?
Ir1 Sn1 Si4 105.10(9) . . ?
N2 Sn1 C1 30.3(4) . . ?
N1 Sn1 C1 30.0(4) . . ?
Ir1 Sn1 C1 130.6(3) . . ?
Si4 Sn1 C1 123.2(3) . . ?
N2 Sn1 Si3 162.8(3) . . ?
N1 Sn1 Si3 136.4(3) . . ?
Ir1 Sn1 Si3 50.02(8) . . ?
Si4 Sn1 Si3 55.38(12) . . ?
C1 Sn1 Si3 166.1(3) . . ?
Si3 Si1 Si4 69.11(17) . . ?
Si3 Si1 Si2 140.5(2) . . ?
Si4 Si1 Si2 128.0(2) . . ?
Si3 Si1 Si6 59.76(18) . . ?
Si4 Si1 Si6 81.32(18) . . ?
Si2 Si1 Si6 145.8(2) . . ?
C39 Si2 C54 109.7(7) . . ?
C39 Si2 Cl1 113.4(5) . . ?
C54 Si2 Cl1 98.7(5) . . ?
C39 Si2 Si1 107.8(5) . . ?
C54 Si2 Si1 126.4(5) . . ?
Cl1 Si2 Si1 99.8(2) . . ?
Si1 Si3 Si6 62.03(18) . . ?
Si1 Si3 Ir1 129.4(2) . . ?
Si6 Si3 Ir1 168.2(2) . . ?
Si1 Si3 Si4 55.59(15) . . ?
Si6 Si3 Si4 76.17(18) . . ?
Ir1 Si3 Si4 112.07(18) . . ?
Si1 Si3 Sn1 96.81(17) . . ?
Si6 Si3 Sn1 129.50(18) . . ?
Ir1 Si3 Sn1 56.89(9) . . ?
Si4 Si3 Sn1 55.53(12) . . ?
Si1 Si4 Si5 96.1(2) . . ?
Si1 Si4 Si3 55.31(16) . . ?
Si5 Si4 Si3 88.04(19) . . ?
Si1 Si4 Sn1 106.97(18) . . ?
Si5 Si4 Sn1 126.96(19) . . ?
Si3 Si4 Sn1 69.09(14) . . ?
C84 Si5 C69 106.3(7) . . ?
C84 Si5 Si6 123.2(5) . . ?
C69 Si5 Si6 113.8(5) . . ?
C84 Si5 Si4 107.6(5) . . ?
C69 Si5 Si4 125.9(6) . . ?
Si6 Si5 Si4 79.57(18) . . ?
C24 Si6 Si3 133.9(6) . . ?
C24 Si6 Si5 126.9(5) . . ?
Si3 Si6 Si5 95.0(2) . . ?
C24 Si6 Si1 126.1(5) . . ?
Si3 Si6 Si1 58.21(17) . . ?
Si5 Si6 Si1 94.1(2) . . ?
C1 N1 C8 131.5(13) . . ?
C1 N1 Sn1 94.0(8) . . ?
C8 N1 Sn1 134.1(10) . . ?
C1 N2 C12 128.3(13) . . ?
C1 N2 Sn1 94.4(9) . . ?
C12 N2 Sn1 137.2(9) . . ?
N1 C1 N2 111.3(13) . . ?
N1 C1 C2 123.1(13) . . ?
N2 C1 C2 125.6(14) . . ?
N1 C1 Sn1 56.0(7) . . ?
N2 C1 Sn1 55.3(7) . . ?
C2 C1 Sn1 178.9(11) . . ?
C7 C2 C3 118.9(15) . . ?
C7 C2 C1 119.5(15) . . ?
C3 C2 C1 121.6(13) . . ?
C4 C3 C2 119.8(15) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.7(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 122.9(18) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 120.3(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 118.4(17) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C11 C8 N1 111.7(14) . . ?
C11 C8 C9 110.8(15) . . ?
N1 C8 C9 104.5(12) . . ?
C11 C8 C10 111.6(14) . . ?
N1 C8 C10 109.5(13) . . ?
C9 C8 C10 108.4(14) . . ?
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 . . ?
C14 C12 C15 109.5(16) . . ?
C14 C12 N2 109.1(15) . . ?
C15 C12 N2 113.6(14) . . ?
C14 C12 C13 112.0(15) . . ?
C15 C12 C13 110.2(15) . . ?
N2 C12 C13 102.4(13) . . ?
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 126.5(17) . . ?
C23 C16 Ir1 70.5(10) . . ?
C17 C16 Ir1 111.6(13) . . ?
C23 C16 H16 113.4 . . ?
C17 C16 H16 113.4 . . ?
Ir1 C16 H16 113.4 . . ?
C18 C17 C16 117.1(17) . . ?
C18 C17 H17A 108.0 . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C16 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 114.2(17) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 123.0(16) . . ?
C20 C19 Ir1 71.2(10) . . ?
C18 C19 Ir1 110.5(13) . . ?
C20 C19 H19 114.7 . . ?
C18 C19 H19 114.7 . . ?
Ir1 C19 H19 114.7 . . ?
C19 C20 C21 123.7(16) . . ?
C19 C20 Ir1 70.3(10) . . ?
C21 C20 Ir1 112.8(12) . . ?
C19 C20 H20 114.1 . . ?
C21 C20 H20 114.1 . . ?
Ir1 C20 H20 114.1 . . ?
C20 C21 C22 114.3(15) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 115.3(15) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C16 C23 C22 121.1(17) . . ?
C16 C23 Ir1 72.1(10) . . ?
C22 C23 Ir1 107.9(12) . . ?
C16 C23 H23 115.8 . . ?
C22 C23 H23 115.8 . . ?
Ir1 C23 H23 115.8 . . ?
C29 C24 C25 115.5(17) . . ?
C29 C24 Si6 122.8(14) . . ?
C25 C24 Si6 121.7(13) . . ?
C26 C25 C24 119.8(18) . . ?
C26 C25 C30 116.7(18) . . ?
C24 C25 C30 122.6(17) . . ?
C27 C26 C25 125(2) . . ?
C27 C26 H26 117.5 . . ?
C25 C26 H26 117.5 . . ?
C26 C27 C28 113(2) . . ?
C26 C27 C33B 131(3) . . ?
C28 C27 C33B 111(3) . . ?
C26 C27 C33A 116(2) . . ?
C28 C27 C33A 131(2) . . ?
C29 C28 C27 125(2) . . ?
C29 C28 H28 117.3 . . ?
C27 C28 H28 117.3 . . ?
C28 C29 C24 121.4(19) . . ?
C28 C29 C36 118.2(17) . . ?
C24 C29 C36 120.3(17) . . ?
C25 C30 C31 114.7(15) . . ?
C25 C30 C32 112.8(17) . . ?
C31 C30 C32 110.5(16) . . ?
C25 C30 H30 106.1 . . ?
C31 C30 H30 106.1 . . ?
C32 C30 H30 106.1 . . ?
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 . . ?
C35A C33A C34A 123(3) . . ?
C35A C33A C27 106(2) . . ?
C34A C33A C27 125(3) . . ?
C35A C33A H33A 98.1 . . ?
C34A C33A H33A 98.1 . . ?
C27 C33A H33A 98.1 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C33B C35B 110(6) . . ?
C34B C33B C27 105(5) . . ?
C35B C33B C27 91(3) . . ?
C34B C33B H33B 116.1 . . ?
C35B C33B H33B 116.1 . . ?
C27 C33B H33B 116.1 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C38 C36 C29 113.7(16) . . ?
C38 C36 C37 111.1(14) . . ?
C29 C36 C37 108.1(15) . . ?
C38 C36 H36 107.9 . . ?
C29 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 116.2(14) . . ?
C40 C39 Si2 127.1(12) . . ?
C44 C39 Si2 116.1(11) . . ?
C41 C40 C39 122.6(15) . . ?
C41 C40 C45 117.3(14) . . ?
C39 C40 C45 120.0(14) . . ?
C42 C41 C40 121.4(15) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 116.4(15) . . ?
C41 C42 C48 121.8(16) . . ?
C43 C42 C48 121.6(15) . . ?
C44 C43 C42 122.6(16) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C39 120.1(15) . . ?
C43 C44 C51 117.2(14) . . ?
C39 C44 C51 122.7(14) . . ?
C46 C45 C47 110.7(14) . . ?
C46 C45 C40 112.4(14) . . ?
C47 C45 C40 109.9(14) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C40 C45 H45 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50B 105(2) . . ?
C49 C48 C50A 129(3) . . ?
C49 C48 C42 108.2(14) . . ?
C50B C48 C42 113(2) . . ?
C50A C48 C42 116(2) . . ?
C49 C48 H48A 98.7 . . ?
C50A C48 H48A 98.7 . . ?
C42 C48 H48A 98.7 . . ?
C49 C48 H48B 110.1 . . ?
C50B C48 H48B 110.1 . . ?
C42 C48 H48B 110.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50A H50A 109.5 . . ?
C48 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C48 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 C50B H50D 109.5 . . ?
C48 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C48 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C44 C51 C53 110.7(13) . . ?
C44 C51 C52 113.6(13) . . ?
C53 C51 C52 107.9(13) . . ?
C44 C51 H51 108.2 . . ?
C53 C51 H51 108.2 . . ?
C52 C51 H51 108.2 . . ?
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 . . ?
C59 C54 C55 118.5(14) . . ?
C59 C54 Si2 124.6(11) . . ?
C55 C54 Si2 115.9(11) . . ?
C56 C55 C54 118.1(15) . . ?
C56 C55 C60 116.3(14) . . ?
C54 C55 C60 125.5(14) . . ?
C55 C56 C57 121.5(16) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 118.4(16) . . ?
C58 C57 C63 118.4(16) . . ?
C56 C57 C63 123.2(15) . . ?
C57 C58 C59 122.4(17) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C54 120.3(15) . . ?
C58 C59 C66 114.8(14) . . ?
C54 C59 C66 124.2(13) . . ?
C62 C60 C61 111.6(14) . . ?
C62 C60 C55 111.9(14) . . ?
C61 C60 C55 108.2(14) . . ?
C62 C60 H60 108.3 . . ?
C61 C60 H60 108.3 . . ?
C55 C60 H60 108.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 116.9(17) . . ?
C65 C63 C57 114.4(16) . . ?
C64 C63 C57 111.8(16) . . ?
C65 C63 H63 103.9 . . ?
C64 C63 H63 103.9 . . ?
C57 C63 H63 103.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C67 112.6(14) . . ?
C68 C66 C59 113.4(14) . . ?
C67 C66 C59 110.0(14) . . ?
C68 C66 H66 106.8 . . ?
C67 C66 H66 106.8 . . ?
C59 C66 H66 106.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 118.3(15) . . ?
C70 C69 Si5 117.0(13) . . ?
C74 C69 Si5 124.5(13) . . ?
C71 C70 C69 119.9(18) . . ?
C71 C70 C75 116.5(17) . . ?
C69 C70 C75 123.6(16) . . ?
C72 C71 C70 124(2) . . ?
C72 C71 H71 118.2 . . ?
C70 C71 H71 118.2 . . ?
C71 C72 C73 116.1(19) . . ?
C71 C72 C78 121(2) . . ?
C73 C72 C78 123(2) . . ?
C74 C73 C72 122.4(19) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C69 119.5(17) . . ?
C73 C74 C81 114.6(16) . . ?
C69 C74 C81 125.9(15) . . ?
C70 C75 C77 113.5(16) . . ?
C70 C75 C76 110.6(15) . . ?
C77 C75 C76 108.1(15) . . ?
C70 C75 H75 108.2 . . ?
C77 C75 H75 108.2 . . ?
C76 C75 H75 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 C79 116(2) . . ?
C72 C78 C80 108.8(19) . . ?
C79 C78 C80 117(2) . . ?
C72 C78 H78 104.3 . . ?
C79 C78 H78 104.3 . . ?
C80 C78 H78 104.3 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C81 C83 111.7(16) . . ?
C74 C81 C82 113.3(14) . . ?
C83 C81 C82 108.3(15) . . ?
C74 C81 H81 107.8 . . ?
C83 C81 H81 107.8 . . ?
C82 C81 H81 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 117.9(14) . . ?
C85 C84 Si5 116.0(11) . . ?
C89 C84 Si5 125.8(11) . . ?
C86 C85 C84 120.2(15) . . ?
C86 C85 C90 116.4(14) . . ?
C84 C85 C90 123.4(14) . . ?
C85 C86 C87 122.1(16) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 H86 118.9 . . ?
C88 C87 C86 117.4(15) . . ?
C88 C87 C93 121.3(16) . . ?
C86 C87 C93 121.4(15) . . ?
C87 C88 C89 122.6(16) . . ?
C87 C88 H88 118.7 . . ?
C89 C88 H88 118.7 . . ?
C84 C89 C88 119.7(14) . . ?
C84 C89 C96 124.6(13) . . ?
C88 C89 C96 115.7(14) . . ?
C91 C90 C85 112.4(15) . . ?
C91 C90 C92 112.2(15) . . ?
C85 C90 C92 111.5(15) . . ?
C91 C90 H90 106.8 . . ?
C85 C90 H90 106.8 . . ?
C92 C90 H90 106.8 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 C93 C94 109.8(19) . . ?
C95 C93 C87 107.8(16) . . ?
C94 C93 C87 115.3(15) . . ?
C95 C93 H93 107.9 . . ?
C94 C93 H93 107.9 . . ?
C87 C93 H93 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C98 C96 C89 113.3(13) . . ?
C98 C96 C97 112.1(14) . . ?
C89 C96 C97 105.9(14) . . ?
C98 C96 H96 108.5 . . ?
C89 C96 H96 108.5 . . ?
C97 C96 H96 108.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C121 Ir2 C118 82.5(8) . . ?
C121 Ir2 C114 37.5(6) . . ?
C118 Ir2 C114 91.3(7) . . ?
C121 Ir2 C117 94.6(8) . . ?
C118 Ir2 C117 37.2(7) . . ?
C114 Ir2 C117 79.9(7) . . ?
C121 Ir2 Si9 97.2(6) . . ?
C118 Ir2 Si9 156.0(5) . . ?
C114 Ir2 Si9 103.0(5) . . ?
C117 Ir2 Si9 163.9(5) . . ?
C121 Ir2 Sn2 140.3(5) . . ?
C118 Ir2 Sn2 91.8(5) . . ?
C114 Ir2 Sn2 175.7(5) . . ?
C117 Ir2 Sn2 104.4(5) . . ?
Si9 Ir2 Sn2 73.01(10) . . ?
N3 Sn2 N4 60.5(5) . . ?
N3 Sn2 Ir2 131.7(4) . . ?
N4 Sn2 Ir2 117.8(3) . . ?
N3 Sn2 Si10 117.5(4) . . ?
N4 Sn2 Si10 118.6(4) . . ?
Ir2 Sn2 Si10 104.98(9) . . ?
N3 Sn2 C99 29.6(4) . . ?
N4 Sn2 C99 30.9(5) . . ?
Ir2 Sn2 C99 129.8(3) . . ?
Si10 Sn2 C99 124.3(3) . . ?
N3 Sn2 Si9 163.4(3) . . ?
N4 Sn2 Si9 135.8(4) . . ?
Ir2 Sn2 Si9 49.61(8) . . ?
Si10 Sn2 Si9 55.70(12) . . ?
C99 Sn2 Si9 166.7(3) . . ?
Si10 Si7 Si9 68.44(17) . . ?
Si10 Si7 Si8 128.3(2) . . ?
Si9 Si7 Si8 140.0(2) . . ?
Si10 Si7 Si12 81.16(18) . . ?
Si9 Si7 Si12 59.99(17) . . ?
Si8 Si7 Si12 146.1(2) . . ?
C137 Si8 C152 107.3(6) . . ?
C137 Si8 Cl2 113.7(5) . . ?
C152 Si8 Cl2 100.1(5) . . ?
C137 Si8 Si7 108.2(5) . . ?
C152 Si8 Si7 127.2(5) . . ?
Cl2 Si8 Si7 100.0(2) . . ?
Si7 Si9 Ir2 129.5(2) . . ?
Si7 Si9 Si12 61.06(18) . . ?
Ir2 Si9 Si12 168.9(2) . . ?
Si7 Si9 Si10 55.43(15) . . ?
Ir2 Si9 Si10 112.69(19) . . ?
Si12 Si9 Si10 75.66(18) . . ?
Si7 Si9 Sn2 96.87(17) . . ?
Ir2 Si9 Sn2 57.38(10) . . ?
Si12 Si9 Sn2 129.37(18) . . ?
Si10 Si9 Sn2 55.69(12) . . ?
Si7 Si10 Si11 95.8(2) . . ?
Si7 Si10 Sn2 107.22(18) . . ?
Si11 Si10 Sn2 127.44(19) . . ?
Si7 Si10 Si9 56.13(16) . . ?
Si11 Si10 Si9 88.39(19) . . ?
Sn2 Si10 Si9 68.61(14) . . ?
C167 Si11 C182 105.7(7) . . ?
C167 Si11 Si12 114.2(5) . . ?
C182 Si11 Si12 122.6(5) . . ?
C167 Si11 Si10 125.3(5) . . ?
C182 Si11 Si10 109.1(5) . . ?
Si12 Si11 Si10 79.59(18) . . ?
C122 Si12 Si9 133.3(5) . . ?
C122 Si12 Si7 125.9(5) . . ?
Si9 Si12 Si7 58.94(17) . . ?
C122 Si12 Si11 127.3(5) . . ?
Si9 Si12 Si11 94.8(2) . . ?
Si7 Si12 Si11 94.1(2) . . ?
C99 N3 C106 127.5(14) . . ?
C99 N3 Sn2 95.5(10) . . ?
C106 N3 Sn2 136.7(10) . . ?
C99 N4 C110 130.7(13) . . ?
C99 N4 Sn2 92.8(9) . . ?
C110 N4 Sn2 136.0(10) . . ?
N3 C99 N4 111.0(13) . . ?
N3 C99 C100 127.9(14) . . ?
N4 C99 C100 120.9(13) . . ?
N3 C99 Sn2 54.9(8) . . ?
N4 C99 Sn2 56.3(7) . . ?
C100 C99 Sn2 177.2(11) . . ?
C105 C100 C101 118.6(15) . . ?
C105 C100 C99 122.0(14) . . ?
C101 C100 C99 119.4(14) . . ?
C102 C101 C100 118.6(17) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C103 C102 C101 120.5(17) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 123.6(17) . . ?
C102 C103 H103 118.2 . . ?
C104 C103 H103 118.2 . . ?
C105 C104 C103 113.7(16) . . ?
C105 C104 H104 123.1 . . ?
C103 C104 H104 123.1 . . ?
C100 C105 C104 124.8(16) . . ?
C100 C105 H105 117.6 . . ?
C104 C105 H105 117.6 . . ?
N3 C106 C108 114.5(14) . . ?
N3 C106 C109 103.4(14) . . ?
C108 C106 C109 109.3(15) . . ?
N3 C106 C107 110.6(14) . . ?
C108 C106 C107 110.6(16) . . ?
C109 C106 C107 107.9(14) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
N4 C110 C113 104.4(13) . . ?
N4 C110 C112 113.2(14) . . ?
C113 C110 C112 110.8(16) . . ?
N4 C110 C111 112.8(15) . . ?
C113 C110 C111 106.8(15) . . ?
C112 C110 C111 108.6(15) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C110 C113 H11J 109.5 . . ?
C110 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C110 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C121 C114 C115 126.6(18) . . ?
C121 C114 Ir2 68.7(9) . . ?
C115 C114 Ir2 112.1(13) . . ?
C121 C114 H114 113.6 . . ?
C115 C114 H114 113.6 . . ?
Ir2 C114 H114 113.6 . . ?
C114 C115 C116 118.4(16) . . ?
C114 C115 H11M 107.7 . . ?
C116 C115 H11M 107.7 . . ?
C114 C115 H11N 107.7 . . ?
C116 C115 H11N 107.7 . . ?
H11M C115 H11N 107.1 . . ?
C117 C116 C115 112.3(18) . . ?
C117 C116 H11O 109.1 . . ?
C115 C116 H11O 109.1 . . ?
C117 C116 H11P 109.1 . . ?
C115 C116 H11P 109.1 . . ?
H11O C116 H11P 107.9 . . ?
C118 C117 C116 125.7(18) . . ?
C118 C117 Ir2 70.4(12) . . ?
C116 C117 Ir2 114.6(14) . . ?
C118 C117 H117 113.0 . . ?
C116 C117 H117 113.0 . . ?
Ir2 C117 H117 113.0 . . ?
C117 C118 C119 123.4(18) . . ?
C117 C118 Ir2 72.4(11) . . ?
C119 C118 Ir2 112.5(15) . . ?
C117 C118 H118 113.9 . . ?
C119 C118 H118 113.9 . . ?
Ir2 C118 H118 113.9 . . ?
C118 C119 C120 114.2(17) . . ?
C118 C119 H11Q 108.7 . . ?
C120 C119 H11Q 108.7 . . ?
C118 C119 H11R 108.7 . . ?
C120 C119 H11R 108.7 . . ?
H11Q C119 H11R 107.6 . . ?
C119 C120 C121 117.9(17) . . ?
C119 C120 H12A 107.8 . . ?
C121 C120 H12A 107.8 . . ?
C119 C120 H12B 107.8 . . ?
C121 C120 H12B 107.8 . . ?
H12A C120 H12B 107.2 . . ?
C114 C121 C120 120.0(18) . . ?
C114 C121 Ir2 73.8(10) . . ?
C120 C121 Ir2 110.2(13) . . ?
C114 C121 H121 115.3 . . ?
C120 C121 H121 115.3 . . ?
Ir2 C121 H121 115.3 . . ?
C127 C122 C123 118.3(16) . . ?
C127 C122 Si12 122.4(13) . . ?
C123 C122 Si12 119.2(12) . . ?
C124 C123 C122 118.6(16) . . ?
C124 C123 C128 117.9(16) . . ?
C122 C123 C128 123.5(16) . . ?
C125 C124 C123 124(2) . . ?
C125 C124 H124 118.2 . . ?
C123 C124 H124 118.2 . . ?
C124 C125 C126 118(2) . . ?
C124 C125 C131 124(2) . . ?
C126 C125 C131 118(2) . . ?
C127 C126 C125 121.0(19) . . ?
C127 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C126 C127 C122 120.1(17) . . ?
C126 C127 C134 118.5(16) . . ?
C122 C127 C134 121.4(16) . . ?
C123 C128 C129 109.2(14) . . ?
C123 C128 C130 115.6(15) . . ?
C129 C128 C130 109.1(14) . . ?
C123 C128 H128 107.5 . . ?
C129 C128 H128 107.5 . . ?
C130 C128 H128 107.5 . . ?
C128 C129 H12C 109.5 . . ?
C128 C129 H12D 109.5 . . ?
H12C C129 H12D 109.5 . . ?
C128 C129 H12E 109.5 . . ?
H12C C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C128 C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C128 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C132 C131 C133 124(2) . . ?
C132 C131 C125 115(2) . . ?
C133 C131 C125 116(2) . . ?
C132 C131 H131 97.5 . . ?
C133 C131 H131 97.5 . . ?
C125 C131 H131 97.5 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C131 C133 H13J 109.5 . . ?
C131 C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
C131 C133 H13L 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C136 C134 C135 109.3(15) . . ?
C136 C134 C127 110.3(15) . . ?
C135 C134 C127 112.1(17) . . ?
C136 C134 H134 108.3 . . ?
C135 C134 H134 108.3 . . ?
C127 C134 H134 108.3 . . ?
C134 C135 H13R 109.5 . . ?
C134 C135 H13M 109.5 . . ?
H13R C135 H13M 109.5 . . ?
C134 C135 H13N 109.5 . . ?
H13R C135 H13N 109.5 . . ?
H13M C135 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
C134 C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
C134 C136 H13Q 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C138 C137 C142 115.1(13) . . ?
C138 C137 Si8 125.6(12) . . ?
C142 C137 Si8 118.7(10) . . ?
C139 C138 C137 121.7(14) . . ?
C139 C138 C143 115.1(13) . . ?
C137 C138 C143 123.2(14) . . ?
C138 C139 C140 121.0(15) . . ?
C138 C139 H139 119.5 . . ?
C140 C139 H139 119.5 . . ?
C141 C140 C139 120.3(15) . . ?
C141 C140 C146 118.3(16) . . ?
C139 C140 C146 121.3(15) . . ?
C140 C141 C142 118.2(15) . . ?
C140 C141 H141 120.9 . . ?
C142 C141 H141 120.9 . . ?
C141 C142 C137 123.1(14) . . ?
C141 C142 C149 116.5(14) . . ?
C137 C142 C149 120.3(13) . . ?
C138 C143 C144 114.2(14) . . ?
C138 C143 C145 110.2(14) . . ?
C144 C143 C145 112.0(13) . . ?
C138 C143 H143 106.6 . . ?
C144 C143 H143 106.6 . . ?
C145 C143 H143 106.6 . . ?
C143 C144 H14D 109.5 . . ?
C143 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C143 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C143 C145 H14G 109.5 . . ?
C143 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C143 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C148 C146 C140 112.7(17) . . ?
C148 C146 C147 109.7(18) . . ?
C140 C146 C147 111.2(17) . . ?
C148 C146 H146 107.7 . . ?
C140 C146 H146 107.7 . . ?
C147 C146 H146 107.7 . . ?
C146 C147 H14J 109.5 . . ?
C146 C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
C146 C147 H14L 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C146 C148 H14M 109.5 . . ?
C146 C148 H14N 109.5 . . ?
H14M C148 H14N 109.5 . . ?
C146 C148 H14O 109.5 . . ?
H14M C148 H14O 109.5 . . ?
H14N C148 H14O 109.5 . . ?
C150 C149 C151 113.3(13) . . ?
C150 C149 C142 110.4(13) . . ?
C151 C149 C142 111.7(12) . . ?
C150 C149 H149 107.0 . . ?
C151 C149 H149 107.0 . . ?
C142 C149 H149 107.0 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C149 C151 H15G 109.5 . . ?
C149 C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
C149 C151 H15I 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C157 C152 C153 118.6(13) . . ?
C157 C152 Si8 124.6(11) . . ?
C153 C152 Si8 116.8(11) . . ?
C154 C153 C152 118.0(14) . . ?
C154 C153 C158 115.6(13) . . ?
C152 C153 C158 126.3(13) . . ?
C153 C154 C155 123.0(14) . . ?
C153 C154 H154 118.5 . . ?
C155 C154 H154 118.5 . . ?
C156 C155 C154 118.3(14) . . ?
C156 C155 C161 119.4(15) . . ?
C154 C155 C161 122.3(14) . . ?
C155 C156 C157 122.0(15) . . ?
C155 C156 H156 119.0 . . ?
C157 C156 H156 119.0 . . ?
C156 C157 C152 120.0(14) . . ?
C156 C157 C164 116.5(13) . . ?
C152 C157 C164 123.4(13) . . ?
C159 C158 C160 111.2(13) . . ?
C159 C158 C153 115.2(12) . . ?
C160 C158 C153 113.4(13) . . ?
C159 C158 H158 105.3 . . ?
C160 C158 H158 105.3 . . ?
C153 C158 H158 105.3 . . ?
C158 C159 H15J 109.5 . . ?
C158 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C158 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C158 C160 H16A 109.5 . . ?
C158 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C158 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C163 C161 C162 113.1(15) . . ?
C163 C161 C155 113.3(14) . . ?
C162 C161 C155 115.5(14) . . ?
C163 C161 H161 104.5 . . ?
C162 C161 H161 104.5 . . ?
C155 C161 H161 104.5 . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
C161 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C161 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C157 C164 C165 110.4(13) . . ?
C157 C164 C166 111.0(13) . . ?
C165 C164 C166 112.7(13) . . ?
C157 C164 H164 107.5 . . ?
C165 C164 H164 107.5 . . ?
C166 C164 H164 107.5 . . ?
C164 C165 H16J 109.5 . . ?
C164 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C164 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C164 C166 H16M 109.5 . . ?
C164 C166 H16N 109.5 . . ?
H16M C166 H16N 109.5 . . ?
C164 C166 H16O 109.5 . . ?
H16M C166 H16O 109.5 . . ?
H16N C166 H16O 109.5 . . ?
C172 C167 C168 116.3(15) . . ?
C172 C167 Si11 126.7(12) . . ?
C168 C167 Si11 116.9(12) . . ?
C169 C168 C167 118.7(17) . . ?
C169 C168 C173 119.9(17) . . ?
C167 C168 C173 121.4(15) . . ?
C170 C169 C168 126(2) . . ?
C170 C169 H169 116.8 . . ?
C168 C169 H169 116.8 . . ?
C169 C170 C171 115.7(19) . . ?
C169 C170 C176 123(2) . . ?
C171 C170 C176 121.2(19) . . ?
C170 C171 C172 123.8(18) . . ?
C170 C171 H171 118.1 . . ?
C172 C171 H171 118.1 . . ?
C171 C172 C167 119.2(16) . . ?
C171 C172 C179 118.4(15) . . ?
C167 C172 C179 122.4(14) . . ?
C168 C173 C175 110.5(15) . . ?
C168 C173 C174 110.5(15) . . ?
C175 C173 C174 109.7(14) . . ?
C168 C173 H173 108.7 . . ?
C175 C173 H173 108.7 . . ?
C174 C173 H173 108.7 . . ?
C173 C174 H17C 109.5 . . ?
C173 C174 H17D 109.5 . . ?
H17C C174 H17D 109.5 . . ?
C173 C174 H17E 109.5 . . ?
H17C C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C173 C175 H17G 109.5 . . ?
C173 C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C173 C175 H17F 109.5 . . ?
H17G C175 H17F 109.5 . . ?
H17H C175 H17F 109.5 . . ?
C178 C176 C177 126(2) . . ?
C178 C176 C170 112(2) . . ?
C177 C176 C170 113(2) . . ?
C178 C176 H176 100.1 . . ?
C177 C176 H176 100.1 . . ?
C170 C176 H176 100.1 . . ?
C176 C177 H17J 109.5 . . ?
C176 C177 H17K 109.5 . . ?
H17J C177 H17K 109.5 . . ?
C176 C177 H17I 109.5 . . ?
H17J C177 H17I 109.5 . . ?
H17K C177 H17I 109.5 . . ?
C176 C178 H17M 109.5 . . ?
C176 C178 H17N 109.5 . . ?
H17M C178 H17N 109.5 . . ?
C176 C178 H17L 109.5 . . ?
H17M C178 H17L 109.5 . . ?
H17N C178 H17L 109.5 . . ?
C180 C179 C181 109.4(14) . . ?
C180 C179 C172 109.7(13) . . ?
C181 C179 C172 110.1(14) . . ?
C180 C179 H179 109.2 . . ?
C181 C179 H179 109.2 . . ?
C172 C179 H179 109.2 . . ?
C179 C180 H18C 109.5 . . ?
C179 C180 H18D 109.5 . . ?
H18C C180 H18D 109.5 . . ?
C179 C180 H18E 109.5 . . ?
H18C C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C179 C181 H18F 109.5 . . ?
C179 C181 H18G 109.5 . . ?
H18F C181 H18G 109.5 . . ?
C179 C181 H18H 109.5 . . ?
H18F C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
C183 C182 C187 117.8(13) . . ?
C183 C182 Si11 128.1(11) . . ?
C187 C182 Si11 114.1(11) . . ?
C182 C183 C184 121.2(14) . . ?
C182 C183 C188 123.8(13) . . ?
C184 C183 C188 115.0(14) . . ?
C185 C184 C183 121.6(16) . . ?
C185 C184 H184 119.2 . . ?
C183 C184 H184 119.2 . . ?
C186 C185 C184 117.5(15) . . ?
C186 C185 C191 121.1(15) . . ?
C184 C185 C191 121.3(16) . . ?
C185 C186 C187 123.0(15) . . ?
C185 C186 H186 118.5 . . ?
C187 C186 H186 118.5 . . ?
C186 C187 C182 118.8(14) . . ?
C186 C187 C194 116.1(13) . . ?
C182 C187 C194 125.0(13) . . ?
C183 C188 C190 112.9(13) . . ?
C183 C188 C189 110.1(13) . . ?
C190 C188 C189 110.2(13) . . ?
C183 C188 H188 107.8 . . ?
C190 C188 H188 107.8 . . ?
C189 C188 H188 107.8 . . ?
C188 C189 H18I 109.5 . . ?
C188 C189 H18J 109.5 . . ?
H18I C189 H18J 109.5 . . ?
C188 C189 H18K 109.5 . . ?
H18I C189 H18K 109.5 . . ?
H18J C189 H18K 109.5 . . ?
C188 C190 H19A 109.5 . . ?
C188 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C188 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C193 C191 C192 115(2) . . ?
C193 C191 C185 104.9(17) . . ?
C192 C191 C185 113.2(15) . . ?
C193 C191 H191 107.8 . . ?
C192 C191 H191 107.8 . . ?
C185 C191 H191 107.8 . . ?
C191 C192 H19D 109.5 . . ?
C191 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C191 C193 H19G 109.5 . . ?
C191 C193 H19H 109.5 . . ?
H19G C193 H19H 109.5 . . ?
C191 C193 H19I 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
C196 C194 C187 114.0(14) . . ?
C196 C194 C195 114.2(14) . . ?
C187 C194 C195 109.7(15) . . ?
C196 C194 H194 106.1 . . ?
C187 C194 H194 106.1 . . ?
C195 C194 H194 106.1 . . ?
C194 C195 H19J 109.5 . . ?
C194 C195 H19K 109.5 . . ?
H19J C195 H19K 109.5 . . ?
C194 C195 H19L 109.5 . . ?
H19J C195 H19L 109.5 . . ?
H19K C195 H19L 109.5 . . ?
C194 C196 H19M 109.5 . . ?
C194 C196 H19N 109.5 . . ?
H19M C196 H19N 109.5 . . ?
C194 C196 H19O 109.5 . . ?
H19M C196 H19O 109.5 . . ?
H19N C196 H19O 109.5 . . ?
C02 C01 C01 134(5) . 2_667 ?
C02 C01 H01A 103.8 . . ?
C01 C01 H01A 103.8 2_667 . ?
C02 C01 H01B 103.8 . . ?
C01 C01 H01B 103.8 2_667 . ?
H01A C01 H01B 105.4 . . ?
C01 C02 C03 112(4) . . ?
C01 C02 H02A 109.1 . . ?
C03 C02 H02A 109.1 . . ?
C01 C02 H02B 109.1 . . ?
C03 C02 H02B 109.1 . . ?
H02A C02 H02B 107.8 . . ?
C02 C03 H03A 109.5 . . ?
C02 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
C02 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
C04 C04 C05 110(3) 2_657 . ?
C04 C04 H04A 109.6 2_657 . ?
C05 C04 H04A 109.6 . . ?
C04 C04 H04B 109.6 2_657 . ?
C05 C04 H04B 109.6 . . ?
H04A C04 H04B 108.1 . . ?
C06 C05 C04 105(3) . . ?
C06 C05 H05A 110.8 . . ?
C04 C05 H05A 110.8 . . ?
C06 C05 H05B 110.8 . . ?
C04 C05 H05B 110.8 . . ?
H05A C05 H05B 108.9 . . ?
C05 C06 H06A 109.5 . . ?
C05 C06 H06B 109.5 . . ?
H06A C06 H06B 109.5 . . ?
C05 C06 H06C 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?

_refine_diff_density_max         5.451
_refine_diff_density_min         -5.133
_refine_diff_density_rms         0.278


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 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_sh3959
_database_code_depnum_ccdc_archive 'CCDC 2000915'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H138 Cl N2 O2 Rh Si7'
_chemical_formula_sum            'C92 H138 Cl N2 O2 Rh Si7'
_chemical_formula_weight         1639.03

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   37.608(4)
_cell_length_b                   13.6961(14)
_cell_length_c                   18.1426(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9345.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    3048
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      18.68

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.346
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6838
_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      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85115
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         27.934
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22265
_reflns_number_gt                18546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0372P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 7316 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.015(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22265
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.010
_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
Rh Rh 0.57245(2) 0.16270(2) 0.56475(2) 0.01780(7) Uani 1 1 d . . . . .
Si1 Si 0.60319(3) 0.44782(7) 0.51294(6) 0.0133(2) Uani 1 1 d . . . . .
Si2 Si 0.62087(3) 0.48484(7) 0.63649(5) 0.0123(2) Uani 1 1 d . . . . .
Si3 Si 0.65908(2) 0.37312(7) 0.57801(5) 0.0134(2) Uani 1 1 d . . . . .
Si4 Si 0.61400(3) 0.28002(7) 0.51784(6) 0.0138(2) Uani 1 1 d . . . . .
Si5 Si 0.65067(3) 0.28291(7) 0.41071(5) 0.0122(2) Uani 1 1 d . . . . .
Si6 Si 0.66012(3) 0.44131(7) 0.45965(6) 0.0130(2) Uani 1 1 d . . . . .
Si7 Si 0.52744(3) 0.06642(7) 0.61117(6) 0.0199(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53654(3) -0.05185(8) 0.68028(8) 0.0434(3) Uani 1 1 d . . . . .
O1 O 0.51450(8) 0.2953(2) 0.5093(2) 0.0507(10) Uani 1 1 d . . . . .
O2 O 0.63642(8) 0.0313(2) 0.59261(18) 0.0397(8) Uani 1 1 d . . . . .
N1 N 0.48845(8) 0.0308(2) 0.5576(2) 0.0226(7) Uani 1 1 d . . . . .
N2 N 0.48803(8) 0.1256(2) 0.65015(19) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.46767(10) 0.0904(3) 0.5963(2) 0.0238(9) Uani 1 1 d . . . . .
C4 C 0.48152(11) -0.0288(3) 0.4910(3) 0.0334(11) Uani 1 1 d . . . . .
C5A C 0.4820(4) 0.0444(10) 0.4244(7) 0.061(3) Uani 0.467(9) 1 d . U P A 1
H5AA H 0.502653 0.087803 0.428838 0.091 Uiso 0.467(9) 1 calc R U P A 1
H5AB H 0.460177 0.083411 0.424695 0.091 Uiso 0.467(9) 1 calc R U P A 1
H5AC H 0.483586 0.007813 0.378122 0.091 Uiso 0.467(9) 1 calc R U P A 1
C6A C 0.5122(4) -0.0956(11) 0.4804(9) 0.049(3) Uani 0.467(9) 1 d . U P A 1
H6AA H 0.511928 -0.145913 0.518804 0.074 Uiso 0.467(9) 1 calc R U P A 1
H6AB H 0.534389 -0.058382 0.483499 0.074 Uiso 0.467(9) 1 calc R U P A 1
H6AC H 0.510476 -0.126656 0.431854 0.074 Uiso 0.467(9) 1 calc R U P A 1
C7A C 0.4470(3) -0.0806(11) 0.4896(8) 0.060(3) Uani 0.467(9) 1 d . U P A 1
H7AA H 0.444419 -0.119660 0.534484 0.089 Uiso 0.467(9) 1 calc R U P A 1
H7AB H 0.446062 -0.123515 0.446389 0.089 Uiso 0.467(9) 1 calc R U P A 1
H7AC H 0.427618 -0.032846 0.486810 0.089 Uiso 0.467(9) 1 calc R U P A 1
C5B C 0.4570(3) 0.0153(10) 0.4378(7) 0.066(3) Uani 0.533(9) 1 d . U P A 2
H5BA H 0.463732 0.083484 0.429279 0.099 Uiso 0.533(9) 1 calc R U P A 2
H5BB H 0.432707 0.012693 0.457362 0.099 Uiso 0.533(9) 1 calc R U P A 2
H5BC H 0.458094 -0.020796 0.391240 0.099 Uiso 0.533(9) 1 calc R U P A 2
C6B C 0.5175(3) -0.0501(9) 0.4575(6) 0.036(2) Uani 0.533(9) 1 d . U P A 2
H6BA H 0.532039 -0.086367 0.493005 0.054 Uiso 0.533(9) 1 calc R U P A 2
H6BB H 0.529349 0.011456 0.445088 0.054 Uiso 0.533(9) 1 calc R U P A 2
H6BC H 0.514415 -0.089222 0.412747 0.054 Uiso 0.533(9) 1 calc R U P A 2
C7B C 0.4662(4) -0.1262(8) 0.5235(7) 0.066(3) Uani 0.533(9) 1 d . U P A 2
H7BA H 0.484139 -0.156923 0.555106 0.099 Uiso 0.533(9) 1 calc R U P A 2
H7BB H 0.460077 -0.170544 0.483084 0.099 Uiso 0.533(9) 1 calc R U P A 2
H7BC H 0.444889 -0.111911 0.552584 0.099 Uiso 0.533(9) 1 calc R U P A 2
C8 C 0.42997(11) 0.1172(3) 0.5815(2) 0.0313(11) Uani 1 1 d . . . . .
C9 C 0.40290(12) 0.0605(4) 0.6102(3) 0.0421(12) Uani 1 1 d . . . . .
H9 H 0.408125 0.003399 0.637838 0.050 Uiso 1 1 calc R U . . .
C10 C 0.36794(13) 0.0885(5) 0.5977(3) 0.0622(18) Uani 1 1 d . . . . .
H10 H 0.349161 0.050603 0.617968 0.075 Uiso 1 1 calc R U . . .
C11 C 0.36006(14) 0.1692(6) 0.5571(4) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.335982 0.187282 0.549098 0.089 Uiso 1 1 calc R U . . .
C12 C 0.38675(16) 0.2238(5) 0.5282(4) 0.0703(19) Uani 1 1 d . . . . .
H12 H 0.381226 0.279400 0.498980 0.084 Uiso 1 1 calc R U . . .
C13 C 0.42219(13) 0.1992(4) 0.5409(3) 0.0518(15) Uani 1 1 d . . . . .
H13 H 0.440777 0.238604 0.521620 0.062 Uiso 1 1 calc R U . . .
C14 C 0.48023(12) 0.1920(3) 0.7132(3) 0.0319(10) Uani 1 1 d . . . . .
C15A C 0.5151(7) 0.168(3) 0.7710(16) 0.040(6) Uani 0.26(3) 1 d . U P B 1
H15A H 0.512695 0.101265 0.790679 0.060 Uiso 0.26(3) 1 calc R U P B 1
H15B H 0.515073 0.214527 0.811790 0.060 Uiso 0.26(3) 1 calc R U P B 1
H15C H 0.537486 0.172983 0.743684 0.060 Uiso 0.26(3) 1 calc R U P B 1
C16A C 0.4841(15) 0.2922(18) 0.6915(17) 0.055(8) Uani 0.26(3) 1 d . U P B 1
H16A H 0.479521 0.334669 0.733945 0.083 Uiso 0.26(3) 1 calc R U P B 1
H16B H 0.467095 0.307195 0.652170 0.083 Uiso 0.26(3) 1 calc R U P B 1
H16C H 0.508354 0.303290 0.673552 0.083 Uiso 0.26(3) 1 calc R U P B 1
C15B C 0.5147(3) 0.2113(13) 0.7488(9) 0.054(4) Uani 0.74(3) 1 d . U P B 2
H15D H 0.525652 0.149380 0.763657 0.081 Uiso 0.74(3) 1 calc R U P B 2
H15E H 0.511090 0.252329 0.792462 0.081 Uiso 0.74(3) 1 calc R U P B 2
H15F H 0.530445 0.245136 0.714093 0.081 Uiso 0.74(3) 1 calc R U P B 2
C16B C 0.4634(5) 0.2902(6) 0.6842(6) 0.051(3) Uani 0.74(3) 1 d . U P B 2
H16D H 0.460995 0.336307 0.725160 0.076 Uiso 0.74(3) 1 calc R U P B 2
H16E H 0.439886 0.276788 0.663133 0.076 Uiso 0.74(3) 1 calc R U P B 2
H16F H 0.478807 0.318361 0.646205 0.076 Uiso 0.74(3) 1 calc R U P B 2
C17 C 0.45285(14) 0.1468(4) 0.7625(3) 0.0448(13) Uani 1 1 d . . . . .
H17A H 0.450257 0.186357 0.807167 0.067 Uiso 1 1 calc R U . . .
H17B H 0.460348 0.080636 0.775965 0.067 Uiso 1 1 calc R U . . .
H17C H 0.430015 0.143791 0.736545 0.067 Uiso 1 1 calc R U . . .
C18 C 0.53706(11) 0.2471(3) 0.5314(2) 0.0290(10) Uani 1 1 d . . . . .
C19 C 0.61228(10) 0.0795(3) 0.5831(2) 0.0220(9) Uani 1 1 d . . . . .
C20 C 0.68380(9) 0.5467(2) 0.4128(2) 0.0145(7) Uani 1 1 d . . . . .
C21 C 0.66753(10) 0.5895(2) 0.3498(2) 0.0155(8) Uani 1 1 d . . . . .
C22 C 0.68515(10) 0.6648(3) 0.3130(2) 0.0209(8) Uani 1 1 d . . . . .
H22 H 0.673796 0.694792 0.272116 0.025 Uiso 1 1 calc R U . . .
C23 C 0.71850(11) 0.6976(3) 0.3338(2) 0.0220(9) Uani 1 1 d . . . . .
C24 C 0.73387(10) 0.6552(3) 0.3958(2) 0.0206(8) Uani 1 1 d . . . . .
H24 H 0.756514 0.677789 0.411607 0.025 Uiso 1 1 calc R U . . .
C25 C 0.71745(10) 0.5816(2) 0.4355(2) 0.0159(8) Uani 1 1 d . . . . .
C26 C 0.63162(9) 0.5571(3) 0.3205(2) 0.0190(8) Uani 1 1 d . . . . .
H26 H 0.626755 0.490531 0.340772 0.023 Uiso 1 1 calc R U . . .
C27 C 0.60201(10) 0.6244(3) 0.3473(2) 0.0253(9) Uani 1 1 d . . . . .
H27A H 0.600354 0.620738 0.401139 0.038 Uiso 1 1 calc R U . . .
H27B H 0.579362 0.604035 0.325453 0.038 Uiso 1 1 calc R U . . .
H27C H 0.607288 0.691695 0.332548 0.038 Uiso 1 1 calc R U . . .
C28 C 0.63024(11) 0.5496(3) 0.2363(2) 0.0282(10) Uani 1 1 d . . . . .
H28A H 0.608714 0.514320 0.221557 0.042 Uiso 1 1 calc R U . . .
H28B H 0.651242 0.514394 0.218551 0.042 Uiso 1 1 calc R U . . .
H28C H 0.629871 0.615322 0.214948 0.042 Uiso 1 1 calc R U . . .
C29 C 0.73982(12) 0.7680(3) 0.2876(3) 0.0357(11) Uani 1 1 d . . . . .
H29 H 0.756980 0.801511 0.321190 0.043 Uiso 1 1 calc R U . . .
C30 C 0.71842(15) 0.8463(3) 0.2493(3) 0.0534(15) Uani 1 1 d . . . . .
H30A H 0.705424 0.884636 0.286160 0.080 Uiso 1 1 calc R U . . .
H30B H 0.701489 0.815899 0.215297 0.080 Uiso 1 1 calc R U . . .
H30C H 0.734451 0.889301 0.221756 0.080 Uiso 1 1 calc R U . . .
C31 C 0.76160(13) 0.7090(4) 0.2324(3) 0.0519(15) Uani 1 1 d . . . . .
H31A H 0.776568 0.662144 0.258861 0.078 Uiso 1 1 calc R U . . .
H31B H 0.776683 0.753246 0.203627 0.078 Uiso 1 1 calc R U . . .
H31C H 0.745542 0.673838 0.199140 0.078 Uiso 1 1 calc R U . . .
C32 C 0.73634(9) 0.5412(3) 0.5028(2) 0.0192(8) Uani 1 1 d . . . . .
H32 H 0.728204 0.472277 0.509482 0.023 Uiso 1 1 calc R U . . .
C33 C 0.77700(10) 0.5392(3) 0.4957(3) 0.0323(11) Uani 1 1 d . . . . .
H33A H 0.787188 0.503475 0.537444 0.048 Uiso 1 1 calc R U . . .
H33B H 0.786151 0.606187 0.495446 0.048 Uiso 1 1 calc R U . . .
H33C H 0.783616 0.506623 0.449579 0.048 Uiso 1 1 calc R U . . .
C34 C 0.72596(11) 0.5972(3) 0.5719(2) 0.0321(10) Uani 1 1 d . . . . .
H34A H 0.737859 0.568339 0.614735 0.048 Uiso 1 1 calc R U . . .
H34B H 0.700140 0.593700 0.578669 0.048 Uiso 1 1 calc R U . . .
H34C H 0.733193 0.665598 0.566815 0.048 Uiso 1 1 calc R U . . .
C35 C 0.63523(9) 0.6139(2) 0.6657(2) 0.0140(8) Uani 1 1 d . . . . .
C36 C 0.62750(9) 0.6994(2) 0.6250(2) 0.0163(8) Uani 1 1 d . . . . .
C37 C 0.62956(10) 0.7906(3) 0.6596(2) 0.0205(9) Uani 1 1 d . . . . .
H37 H 0.623211 0.846757 0.631801 0.025 Uiso 1 1 calc R U . . .
C38 C 0.64022(10) 0.8036(3) 0.7312(2) 0.0192(8) Uani 1 1 d . . . . .
C39 C 0.65108(10) 0.7202(3) 0.7688(2) 0.0207(8) Uani 1 1 d . . . . .
H39 H 0.660425 0.726985 0.817171 0.025 Uiso 1 1 calc R U . . .
C40 C 0.64877(10) 0.6267(3) 0.7381(2) 0.0175(8) Uani 1 1 d . . . . .
C41 C 0.61812(10) 0.7013(3) 0.54352(19) 0.0178(8) Uani 1 1 d . . . . .
H41 H 0.618223 0.632562 0.524946 0.021 Uiso 1 1 calc R U . . .
C42 C 0.64635(11) 0.7589(3) 0.5007(2) 0.0234(9) Uani 1 1 d . . . . .
H42A H 0.669958 0.732289 0.511662 0.035 Uiso 1 1 calc R U . . .
H42B H 0.645463 0.827704 0.515400 0.035 Uiso 1 1 calc R U . . .
H42C H 0.641670 0.753470 0.447736 0.035 Uiso 1 1 calc R U . . .
C43 C 0.58135(10) 0.7448(3) 0.5287(2) 0.0266(9) Uani 1 1 d . . . . .
H43A H 0.579523 0.808734 0.552698 0.040 Uiso 1 1 calc R U . . .
H43B H 0.563036 0.701166 0.548391 0.040 Uiso 1 1 calc R U . . .
H43C H 0.577950 0.752517 0.475438 0.040 Uiso 1 1 calc R U . . .
C44 C 0.63987(11) 0.9035(3) 0.7664(2) 0.0251(9) Uani 1 1 d . . . . .
H44 H 0.626405 0.947530 0.732452 0.030 Uiso 1 1 calc R U . . .
C45 C 0.67700(12) 0.9448(3) 0.7730(3) 0.0386(12) Uani 1 1 d . . . . .
H45A H 0.691555 0.901376 0.803541 0.058 Uiso 1 1 calc R U . . .
H45B H 0.675885 1.009547 0.795974 0.058 Uiso 1 1 calc R U . . .
H45C H 0.687619 0.950407 0.723891 0.058 Uiso 1 1 calc R U . . .
C46 C 0.62068(17) 0.9047(4) 0.8390(3) 0.0634(18) Uani 1 1 d . . . . .
H46A H 0.620142 0.971473 0.858316 0.095 Uiso 1 1 calc R U . . .
H46B H 0.633073 0.862116 0.874026 0.095 Uiso 1 1 calc R U . . .
H46C H 0.596290 0.881168 0.832072 0.095 Uiso 1 1 calc R U . . .
C47 C 0.66259(10) 0.5420(3) 0.7837(2) 0.0181(8) Uani 1 1 d . . . . .
H47 H 0.655009 0.480328 0.758786 0.022 Uiso 1 1 calc R U . . .
C48 C 0.70315(10) 0.5427(3) 0.7859(2) 0.0260(9) Uani 1 1 d . . . . .
H48A H 0.711649 0.484379 0.811688 0.039 Uiso 1 1 calc R U . . .
H48B H 0.711378 0.601222 0.811927 0.039 Uiso 1 1 calc R U . . .
H48C H 0.712469 0.543092 0.735443 0.039 Uiso 1 1 calc R U . . .
C49 C 0.64705(11) 0.5411(3) 0.8617(2) 0.0252(9) Uani 1 1 d . . . . .
H49A H 0.655791 0.597949 0.889012 0.038 Uiso 1 1 calc R U . . .
H49B H 0.654380 0.481198 0.887001 0.038 Uiso 1 1 calc R U . . .
H49C H 0.621046 0.543555 0.858893 0.038 Uiso 1 1 calc R U . . .
C50 C 0.59114(9) 0.4412(2) 0.71652(19) 0.0123(7) Uani 1 1 d . . . . .
C51 C 0.59942(9) 0.3645(2) 0.7667(2) 0.0145(8) Uani 1 1 d . . . . .
C52 C 0.58010(9) 0.3563(2) 0.8315(2) 0.0152(8) Uani 1 1 d . . . . .
H52 H 0.586028 0.305328 0.864810 0.018 Uiso 1 1 calc R U . . .
C53 C 0.55252(10) 0.4190(3) 0.8501(2) 0.0167(8) Uani 1 1 d . . . . .
C54 C 0.54278(10) 0.4878(3) 0.7980(2) 0.0183(8) Uani 1 1 d . . . . .
H54 H 0.522576 0.527626 0.807179 0.022 Uiso 1 1 calc R U . . .
C55 C 0.56151(9) 0.5004(2) 0.7330(2) 0.0143(7) Uani 1 1 d . . . . .
C56 C 0.62844(10) 0.2889(3) 0.7553(2) 0.0201(9) Uani 1 1 d . . . . .
H56 H 0.641240 0.305422 0.708666 0.024 Uiso 1 1 calc R U . . .
C57 C 0.65579(11) 0.2844(3) 0.8170(3) 0.0293(10) Uani 1 1 d . . . . .
H57A H 0.643626 0.275707 0.864276 0.044 Uiso 1 1 calc R U . . .
H57B H 0.669444 0.345371 0.817900 0.044 Uiso 1 1 calc R U . . .
H57C H 0.671919 0.229400 0.808427 0.044 Uiso 1 1 calc R U . . .
C58 C 0.61199(12) 0.1873(3) 0.7460(3) 0.0319(11) Uani 1 1 d . . . . .
H58A H 0.600129 0.168035 0.791808 0.048 Uiso 1 1 calc R U . . .
H58B H 0.630735 0.140003 0.734295 0.048 Uiso 1 1 calc R U . . .
H58C H 0.594593 0.188732 0.705756 0.048 Uiso 1 1 calc R U . . .
C59 C 0.53480(10) 0.4150(3) 0.9256(2) 0.0214(8) Uani 1 1 d . . . . .
H59 H 0.546551 0.362175 0.954795 0.026 Uiso 1 1 calc R U . . .
C60 C 0.49536(11) 0.3917(3) 0.9210(2) 0.0314(10) Uani 1 1 d . . . . .
H60A H 0.484894 0.394576 0.970389 0.047 Uiso 1 1 calc R U . . .
H60B H 0.492163 0.326087 0.900528 0.047 Uiso 1 1 calc R U . . .
H60C H 0.483594 0.439517 0.889010 0.047 Uiso 1 1 calc R U . . .
C61 C 0.54082(12) 0.5121(3) 0.9660(2) 0.0309(10) Uani 1 1 d . . . . .
H61A H 0.531457 0.507342 1.016264 0.046 Uiso 1 1 calc R U . . .
H61B H 0.528508 0.564652 0.939637 0.046 Uiso 1 1 calc R U . . .
H61C H 0.566341 0.526373 0.967836 0.046 Uiso 1 1 calc R U . . .
C62 C 0.54832(10) 0.5794(3) 0.6807(2) 0.0181(8) Uani 1 1 d . . . . .
H62 H 0.566140 0.585446 0.639999 0.022 Uiso 1 1 calc R U . . .
C63 C 0.51293(11) 0.5491(3) 0.6458(2) 0.0292(10) Uani 1 1 d . . . . .
H63A H 0.495045 0.540477 0.684571 0.044 Uiso 1 1 calc R U . . .
H63B H 0.516052 0.487474 0.619123 0.044 Uiso 1 1 calc R U . . .
H63C H 0.505035 0.599882 0.611490 0.044 Uiso 1 1 calc R U . . .
C64 C 0.54554(11) 0.6789(3) 0.7182(2) 0.0264(10) Uani 1 1 d . . . . .
H64A H 0.568548 0.695980 0.740023 0.040 Uiso 1 1 calc R U . . .
H64B H 0.527415 0.676125 0.756932 0.040 Uiso 1 1 calc R U . . .
H64C H 0.538885 0.728347 0.681690 0.040 Uiso 1 1 calc R U . . .
C65 C 0.68179(9) 0.1723(2) 0.42235(19) 0.0139(7) Uani 1 1 d . . . . .
C66 C 0.66676(9) 0.0785(2) 0.4076(2) 0.0155(8) Uani 1 1 d . . . . .
C67 C 0.68507(10) -0.0060(2) 0.4268(2) 0.0176(8) Uani 1 1 d . . . . .
H67 H 0.674628 -0.067524 0.416011 0.021 Uiso 1 1 calc R U . . .
C68 C 0.71800(10) -0.0037(2) 0.4610(2) 0.0188(8) Uani 1 1 d . . . . .
C69 C 0.73362(10) 0.0870(3) 0.4706(2) 0.0191(8) Uani 1 1 d . . . . .
H69 H 0.756894 0.090037 0.490829 0.023 Uiso 1 1 calc R U . . .
C70 C 0.71655(9) 0.1742(2) 0.45175(19) 0.0148(7) Uani 1 1 d . . . . .
C71 C 0.63092(10) 0.0658(3) 0.3689(2) 0.0166(8) Uani 1 1 d . . . . .
H71 H 0.617560 0.128541 0.374138 0.020 Uiso 1 1 calc R U . . .
C72 C 0.60759(11) -0.0153(3) 0.4002(2) 0.0282(10) Uani 1 1 d . . . . .
H72A H 0.604665 -0.005606 0.453392 0.042 Uiso 1 1 calc R U . . .
H72B H 0.618869 -0.078642 0.391152 0.042 Uiso 1 1 calc R U . . .
H72C H 0.584248 -0.013639 0.376237 0.042 Uiso 1 1 calc R U . . .
C73 C 0.63653(11) 0.0476(3) 0.2861(2) 0.0279(10) Uani 1 1 d . . . . .
H73A H 0.646055 -0.018233 0.278635 0.042 Uiso 1 1 calc R U . . .
H73B H 0.653352 0.095758 0.266516 0.042 Uiso 1 1 calc R U . . .
H73C H 0.613751 0.053811 0.260231 0.042 Uiso 1 1 calc R U . . .
C74 C 0.73383(10) -0.0964(3) 0.4930(2) 0.0250(9) Uani 1 1 d . . . . .
H74 H 0.722389 -0.153273 0.467902 0.030 Uiso 1 1 calc R U . . .
C75 C 0.72447(11) -0.1013(3) 0.5752(3) 0.0324(10) Uani 1 1 d . . . . .
H75A H 0.734668 -0.044744 0.600633 0.049 Uiso 1 1 calc R U . . .
H75B H 0.734194 -0.161448 0.596397 0.049 Uiso 1 1 calc R U . . .
H75C H 0.698566 -0.100883 0.581035 0.049 Uiso 1 1 calc R U . . .
C76 C 0.77410(11) -0.1048(3) 0.4822(3) 0.0385(12) Uani 1 1 d . . . . .
H76A H 0.782295 -0.167979 0.501002 0.058 Uiso 1 1 calc R U . . .
H76B H 0.786014 -0.052086 0.509184 0.058 Uiso 1 1 calc R U . . .
H76C H 0.779759 -0.099623 0.429655 0.058 Uiso 1 1 calc R U . . .
C77 C 0.73756(9) 0.2673(3) 0.4660(2) 0.0160(8) Uani 1 1 d . . . . .
H77 H 0.722255 0.324312 0.452472 0.019 Uiso 1 1 calc R U . . .
C78 C 0.77132(10) 0.2714(3) 0.4192(2) 0.0221(8) Uani 1 1 d . . . . .
H78A H 0.786822 0.216544 0.432092 0.033 Uiso 1 1 calc R U . . .
H78B H 0.783807 0.333002 0.428559 0.033 Uiso 1 1 calc R U . . .
H78C H 0.764965 0.267424 0.366881 0.033 Uiso 1 1 calc R U . . .
C79 C 0.74736(10) 0.2763(3) 0.5476(2) 0.0236(9) Uani 1 1 d . . . . .
H79A H 0.725851 0.269973 0.577713 0.035 Uiso 1 1 calc R U . . .
H79B H 0.758329 0.340086 0.556580 0.035 Uiso 1 1 calc R U . . .
H79C H 0.764184 0.224485 0.560764 0.035 Uiso 1 1 calc R U . . .
C80 C 0.63623(9) 0.2896(2) 0.3094(2) 0.0133(7) Uani 1 1 d . . . . .
C81 C 0.60082(10) 0.2841(3) 0.2843(2) 0.0174(8) Uani 1 1 d . . . . .
C82 C 0.59371(10) 0.2875(3) 0.2089(2) 0.0222(9) Uani 1 1 d . . . . .
H82 H 0.569679 0.284207 0.192904 0.027 Uiso 1 1 calc R U . . .
C83 C 0.62017(10) 0.2953(3) 0.1565(2) 0.0214(8) Uani 1 1 d . . . . .
C84 C 0.65485(10) 0.3015(3) 0.1810(2) 0.0205(8) Uani 1 1 d . . . . .
H84 H 0.673459 0.307350 0.145908 0.025 Uiso 1 1 calc R U . . .
C85 C 0.66339(9) 0.2994(2) 0.2559(2) 0.0149(8) Uani 1 1 d . . . . .
C86 C 0.56905(9) 0.2768(3) 0.3352(2) 0.0202(8) Uani 1 1 d . . . . .
H86 H 0.578348 0.262674 0.385708 0.024 Uiso 1 1 calc R U . . .
C87 C 0.54333(11) 0.1941(3) 0.3150(3) 0.0319(10) Uani 1 1 d . . . . .
H87A H 0.523730 0.192489 0.350558 0.048 Uiso 1 1 calc R U . . .
H87B H 0.556013 0.131605 0.316062 0.048 Uiso 1 1 calc R U . . .
H87C H 0.533815 0.205338 0.265413 0.048 Uiso 1 1 calc R U . . .
C88 C 0.54939(10) 0.3743(3) 0.3391(2) 0.0278(10) Uani 1 1 d . . . . .
H88A H 0.565520 0.424806 0.357617 0.042 Uiso 1 1 calc R U . . .
H88B H 0.528990 0.368170 0.372404 0.042 Uiso 1 1 calc R U . . .
H88C H 0.541028 0.392310 0.289784 0.042 Uiso 1 1 calc R U . . .
C89 C 0.61182(11) 0.2988(3) 0.0744(2) 0.0291(9) Uani 1 1 d . . . . .
H89 H 0.585569 0.290249 0.068472 0.035 Uiso 1 1 calc R U . . .
C90 C 0.63004(13) 0.2154(4) 0.0336(2) 0.0405(12) Uani 1 1 d . . . . .
H90A H 0.624361 0.153420 0.057913 0.061 Uiso 1 1 calc R U . . .
H90B H 0.655830 0.225551 0.034242 0.061 Uiso 1 1 calc R U . . .
H90C H 0.621640 0.213591 -0.017490 0.061 Uiso 1 1 calc R U . . .
C91 C 0.62174(13) 0.3971(3) 0.0416(2) 0.0403(12) Uani 1 1 d . . . . .
H91A H 0.610798 0.449295 0.070763 0.060 Uiso 1 1 calc R U . . .
H91B H 0.613188 0.400698 -0.009302 0.060 Uiso 1 1 calc R U . . .
H91C H 0.647654 0.404639 0.042347 0.060 Uiso 1 1 calc R U . . .
C92 C 0.70295(9) 0.3067(3) 0.2744(2) 0.0185(8) Uani 1 1 d . . . . .
H92 H 0.705267 0.303442 0.329294 0.022 Uiso 1 1 calc R U . . .
C93 C 0.72357(10) 0.2201(3) 0.2422(2) 0.0280(10) Uani 1 1 d . . . . .
H93A H 0.715099 0.159332 0.264689 0.042 Uiso 1 1 calc R U . . .
H93B H 0.748982 0.228127 0.252421 0.042 Uiso 1 1 calc R U . . .
H93C H 0.719792 0.217373 0.188753 0.042 Uiso 1 1 calc R U . . .
C94 C 0.71890(10) 0.4037(3) 0.2495(2) 0.0259(9) Uani 1 1 d . . . . .
H94A H 0.744217 0.405436 0.262200 0.039 Uiso 1 1 calc R U . . .
H94B H 0.706573 0.457566 0.274154 0.039 Uiso 1 1 calc R U . . .
H94C H 0.716165 0.410300 0.195973 0.039 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
Rh C18 1.864(4) . ?
Rh C19 1.911(4) . ?
Rh Si7 2.3051(11) . ?
Rh Si4 2.3977(10) . ?
Si1 Si4 2.3356(13) . ?
Si1 Si6 2.3511(14) . ?
Si1 Si2 2.3923(14) . ?
Si1 Si3 2.6188(14) . ?
Si2 C35 1.923(3) . ?
Si2 C50 1.927(4) . ?
Si2 Si3 2.3521(13) . ?
Si3 Si6 2.3420(14) . ?
Si3 Si4 2.3856(14) . ?
Si4 Si5 2.3835(14) . ?
Si5 C80 1.918(4) . ?
Si5 C65 1.926(3) . ?
Si5 Si6 2.3708(13) . ?
Si6 C20 1.897(3) . ?
Si7 N1 1.826(3) . ?
Si7 N2 1.831(3) . ?
Si7 Cl1 2.0767(15) . ?
Si7 C1 2.288(4) . ?
O1 C18 1.147(5) . ?
O2 C19 1.136(4) . ?
N1 C1 1.331(5) . ?
N1 C4 1.480(5) . ?
N2 C1 1.331(5) . ?
N2 C14 1.491(5) . ?
C1 C8 1.489(5) . ?
C4 C5B 1.466(12) . ?
C4 C7A 1.480(12) . ?
C4 C6A 1.485(14) . ?
C4 C6B 1.512(11) . ?
C4 C7B 1.568(12) . ?
C4 C5A 1.571(13) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8 C13 1.375(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.388(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16A 1.44(3) . ?
C14 C15B 1.474(11) . ?
C14 C17 1.498(6) . ?
C14 C16B 1.577(12) . ?
C14 C15A 1.71(3) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C25 1.414(5) . ?
C20 C21 1.422(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.518(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C29 1.508(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C32 1.517(5) . ?
C26 C27 1.525(5) . ?
C26 C28 1.531(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(6) . ?
C29 C31 1.525(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.520(6) . ?
C32 C33 1.535(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.416(5) . ?
C35 C40 1.419(5) . ?
C36 C37 1.399(5) . ?
C36 C41 1.520(5) . ?
C37 C38 1.371(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(5) . ?
C38 C44 1.510(5) . ?
C39 C40 1.399(5) . ?
C39 H39 0.9500 . ?
C40 C47 1.516(5) . ?
C41 C43 1.530(5) . ?
C41 C42 1.534(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.502(6) . ?
C44 C45 1.512(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.526(5) . ?
C47 C49 1.530(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.409(5) . ?
C50 C51 1.425(5) . ?
C51 C52 1.388(5) . ?
C51 C56 1.518(5) . ?
C52 C53 1.388(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 C59 1.523(5) . ?
C54 C55 1.385(5) . ?
C54 H54 0.9500 . ?
C55 C62 1.523(5) . ?
C56 C57 1.520(6) . ?
C56 C58 1.533(5) . ?
C56 H56 1.0000 . ?
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 1.519(5) . ?
C59 C61 1.535(5) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.527(5) . ?
C62 C63 1.531(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.412(5) . ?
C65 C66 1.429(5) . ?
C66 C67 1.391(5) . ?
C66 C71 1.530(5) . ?
C67 C68 1.386(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(5) . ?
C68 C74 1.516(5) . ?
C69 C70 1.399(5) . ?
C69 H69 0.9500 . ?
C70 C77 1.522(5) . ?
C71 C72 1.525(5) . ?
C71 C73 1.538(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.531(6) . ?
C74 C75 1.534(6) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.528(5) . ?
C77 C79 1.531(5) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.410(5) . ?
C80 C85 1.415(5) . ?
C81 C82 1.395(5) . ?
C81 C86 1.513(5) . ?
C82 C83 1.380(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(5) . ?
C83 C89 1.523(5) . ?
C84 C85 1.397(5) . ?
C84 H84 0.9500 . ?
C85 C92 1.529(5) . ?
C86 C88 1.527(5) . ?
C86 C87 1.534(5) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C91 1.518(6) . ?
C89 C90 1.523(6) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C94 1.526(5) . ?
C92 C93 1.534(5) . ?
C92 H92 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C18 Rh C19 170.35(17) . . ?
C18 Rh Si7 87.09(12) . . ?
C19 Rh Si7 99.84(11) . . ?
C18 Rh Si4 86.24(12) . . ?
C19 Rh Si4 87.16(11) . . ?
Si7 Rh Si4 172.63(4) . . ?
Si4 Si1 Si6 79.61(4) . . ?
Si4 Si1 Si2 97.15(5) . . ?
Si6 Si1 Si2 98.07(5) . . ?
Si4 Si1 Si3 57.23(4) . . ?
Si6 Si1 Si3 55.92(4) . . ?
Si2 Si1 Si3 55.77(4) . . ?
C35 Si2 C50 103.88(15) . . ?
C35 Si2 Si3 123.42(12) . . ?
C50 Si2 Si3 119.52(11) . . ?
C35 Si2 Si1 122.11(12) . . ?
C50 Si2 Si1 118.62(11) . . ?
Si3 Si2 Si1 67.00(4) . . ?
Si6 Si3 Si2 99.46(5) . . ?
Si6 Si3 Si4 78.78(5) . . ?
Si2 Si3 Si4 96.89(5) . . ?
Si6 Si3 Si1 56.25(4) . . ?
Si2 Si3 Si1 57.23(4) . . ?
Si4 Si3 Si1 55.41(4) . . ?
Si1 Si4 Si5 93.06(5) . . ?
Si1 Si4 Si3 67.37(4) . . ?
Si5 Si4 Si3 87.31(5) . . ?
Si1 Si4 Rh 124.01(5) . . ?
Si5 Si4 Rh 132.67(5) . . ?
Si3 Si4 Rh 131.22(5) . . ?
C80 Si5 C65 108.35(15) . . ?
C80 Si5 Si6 110.93(11) . . ?
C65 Si5 Si6 126.00(12) . . ?
C80 Si5 Si4 128.17(12) . . ?
C65 Si5 Si4 104.42(11) . . ?
Si6 Si5 Si4 78.26(4) . . ?
C20 Si6 Si3 136.23(12) . . ?
C20 Si6 Si1 125.66(11) . . ?
Si3 Si6 Si1 67.84(4) . . ?
C20 Si6 Si5 126.78(12) . . ?
Si3 Si6 Si5 88.62(5) . . ?
Si1 Si6 Si5 92.99(5) . . ?
N1 Si7 N2 70.96(15) . . ?
N1 Si7 Cl1 104.23(11) . . ?
N2 Si7 Cl1 104.21(12) . . ?
N1 Si7 C1 35.56(14) . . ?
N2 Si7 C1 35.57(14) . . ?
Cl1 Si7 C1 110.18(11) . . ?
N1 Si7 Rh 123.21(12) . . ?
N2 Si7 Rh 118.82(11) . . ?
Cl1 Si7 Rh 123.08(6) . . ?
C1 Si7 Rh 126.61(10) . . ?
C1 N1 C4 131.7(3) . . ?
C1 N1 Si7 91.5(3) . . ?
C4 N1 Si7 136.3(3) . . ?
C1 N2 C14 132.1(3) . . ?
C1 N2 Si7 91.3(3) . . ?
C14 N2 Si7 136.5(3) . . ?
N1 C1 N2 105.8(3) . . ?
N1 C1 C8 127.9(4) . . ?
N2 C1 C8 126.2(4) . . ?
N1 C1 Si7 52.9(2) . . ?
N2 C1 Si7 53.2(2) . . ?
C8 C1 Si7 172.9(3) . . ?
C5B C4 N1 114.9(5) . . ?
N1 C4 C7A 115.7(6) . . ?
N1 C4 C6A 108.0(6) . . ?
C7A C4 C6A 112.5(8) . . ?
C5B C4 C6B 112.2(7) . . ?
N1 C4 C6B 106.1(5) . . ?
C5B C4 C7B 111.5(8) . . ?
N1 C4 C7B 103.1(5) . . ?
C6B C4 C7B 108.4(6) . . ?
N1 C4 C5A 105.9(6) . . ?
C7A C4 C5A 107.6(9) . . ?
C6A C4 C5A 106.5(8) . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4 C5B H5BA 109.5 . . ?
C4 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C4 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4 C6B H6BA 109.5 . . ?
C4 C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4 C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4 C7B H7BA 109.5 . . ?
C4 C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4 C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C13 C8 C9 120.2(4) . . ?
C13 C8 C1 120.0(4) . . ?
C9 C8 C1 119.7(4) . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.4(5) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C16A C14 N2 110.6(14) . . ?
C15B C14 N2 105.8(5) . . ?
C16A C14 C17 129(2) . . ?
C15B C14 C17 114.7(8) . . ?
N2 C14 C17 109.9(3) . . ?
C15B C14 C16B 110.3(6) . . ?
N2 C14 C16B 110.0(5) . . ?
C17 C14 C16B 106.0(6) . . ?
C16A C14 C15A 106.1(15) . . ?
N2 C14 C15A 101.6(10) . . ?
C17 C14 C15A 94.6(13) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 Rh 176.7(4) . . ?
O2 C19 Rh 178.3(4) . . ?
C25 C20 C21 118.7(3) . . ?
C25 C20 Si6 123.1(3) . . ?
C21 C20 Si6 118.1(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 C26 118.1(3) . . ?
C20 C21 C26 123.0(3) . . ?
C23 C22 C21 122.7(4) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 117.4(3) . . ?
C22 C23 C29 122.5(4) . . ?
C24 C23 C29 119.7(4) . . ?
C25 C24 C23 122.6(4) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C20 119.6(3) . . ?
C24 C25 C32 118.4(3) . . ?
C20 C25 C32 122.0(3) . . ?
C21 C26 C27 111.2(3) . . ?
C21 C26 C28 113.6(3) . . ?
C27 C26 C28 109.5(3) . . ?
C21 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C30 115.2(4) . . ?
C23 C29 C31 108.2(4) . . ?
C30 C29 C31 111.2(4) . . ?
C23 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C34 111.1(3) . . ?
C25 C32 C33 113.9(3) . . ?
C34 C32 C33 109.6(3) . . ?
C25 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.1(3) . . ?
C36 C35 Si2 124.0(3) . . ?
C40 C35 Si2 118.0(3) . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 C41 115.7(3) . . ?
C35 C36 C41 124.7(3) . . ?
C38 C37 C36 123.8(4) . . ?
C38 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
C37 C38 C39 116.4(3) . . ?
C37 C38 C44 121.1(3) . . ?
C39 C38 C44 122.6(4) . . ?
C38 C39 C40 122.5(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C35 120.2(3) . . ?
C39 C40 C47 117.5(3) . . ?
C35 C40 C47 122.3(3) . . ?
C36 C41 C43 112.8(3) . . ?
C36 C41 C42 109.9(3) . . ?
C43 C41 C42 109.6(3) . . ?
C36 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C38 112.7(3) . . ?
C46 C44 C45 111.7(4) . . ?
C38 C44 C45 111.4(3) . . ?
C46 C44 H44 106.9 . . ?
C38 C44 H44 106.9 . . ?
C45 C44 H44 106.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C48 110.6(3) . . ?
C40 C47 C49 112.3(3) . . ?
C48 C47 C49 111.0(3) . . ?
C40 C47 H47 107.6 . . ?
C48 C47 H47 107.6 . . ?
C49 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 117.5(3) . . ?
C55 C50 Si2 116.1(2) . . ?
C51 C50 Si2 125.7(3) . . ?
C52 C51 C50 119.1(3) . . ?
C52 C51 C56 115.9(3) . . ?
C50 C51 C56 125.0(3) . . ?
C51 C52 C53 123.2(3) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C54 C53 C52 116.9(3) . . ?
C54 C53 C59 121.5(3) . . ?
C52 C53 C59 121.5(3) . . ?
C53 C54 C55 122.1(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C50 120.7(3) . . ?
C54 C55 C62 117.0(3) . . ?
C50 C55 C62 122.2(3) . . ?
C51 C56 C57 114.5(3) . . ?
C51 C56 C58 110.1(3) . . ?
C57 C56 C58 108.6(3) . . ?
C51 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C53 112.6(3) . . ?
C60 C59 C61 110.6(3) . . ?
C53 C59 C61 109.5(3) . . ?
C60 C59 H59 108.0 . . ?
C53 C59 H59 108.0 . . ?
C61 C59 H59 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C62 C64 112.2(3) . . ?
C55 C62 C63 110.4(3) . . ?
C64 C62 C63 111.5(3) . . ?
C55 C62 H62 107.5 . . ?
C64 C62 H62 107.5 . . ?
C63 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 117.0(3) . . ?
C70 C65 Si5 126.1(3) . . ?
C66 C65 Si5 116.5(3) . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 C71 117.2(3) . . ?
C65 C66 C71 122.4(3) . . ?
C68 C67 C66 122.4(3) . . ?
C68 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
C69 C68 C67 117.1(3) . . ?
C69 C68 C74 122.4(3) . . ?
C67 C68 C74 120.2(3) . . ?
C68 C69 C70 122.8(3) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 H69 118.6 . . ?
C69 C70 C65 120.0(3) . . ?
C69 C70 C77 115.9(3) . . ?
C65 C70 C77 124.1(3) . . ?
C72 C71 C66 114.7(3) . . ?
C72 C71 C73 109.0(3) . . ?
C66 C71 C73 110.3(3) . . ?
C72 C71 H71 107.5 . . ?
C66 C71 H71 107.5 . . ?
C73 C71 H71 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C74 C76 113.7(3) . . ?
C68 C74 C75 108.6(3) . . ?
C76 C74 C75 110.3(4) . . ?
C68 C74 H74 108.0 . . ?
C76 C74 H74 108.0 . . ?
C75 C74 H74 108.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C70 C77 C78 111.6(3) . . ?
C70 C77 C79 110.9(3) . . ?
C78 C77 C79 109.5(3) . . ?
C70 C77 H77 108.3 . . ?
C78 C77 H77 108.3 . . ?
C79 C77 H77 108.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 117.7(3) . . ?
C81 C80 Si5 125.1(3) . . ?
C85 C80 Si5 117.2(3) . . ?
C82 C81 C80 119.8(3) . . ?
C82 C81 C86 116.7(3) . . ?
C80 C81 C86 123.5(3) . . ?
C83 C82 C81 122.7(4) . . ?
C83 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
C82 C83 C84 117.6(4) . . ?
C82 C83 C89 121.8(4) . . ?
C84 C83 C89 120.5(4) . . ?
C83 C84 C85 122.0(4) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C84 C85 C80 120.2(3) . . ?
C84 C85 C92 115.9(3) . . ?
C80 C85 C92 123.9(3) . . ?
C81 C86 C88 110.7(3) . . ?
C81 C86 C87 113.6(3) . . ?
C88 C86 C87 110.6(3) . . ?
C81 C86 H86 107.2 . . ?
C88 C86 H86 107.2 . . ?
C87 C86 H86 107.2 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 C89 C90 111.4(4) . . ?
C91 C89 C83 111.1(3) . . ?
C90 C89 C83 111.0(3) . . ?
C91 C89 H89 107.7 . . ?
C90 C89 H89 107.7 . . ?
C83 C89 H89 107.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C94 C92 C85 112.0(3) . . ?
C94 C92 C93 111.2(3) . . ?
C85 C92 C93 110.9(3) . . ?
C94 C92 H92 107.5 . . ?
C85 C92 H92 107.5 . . ?
C93 C92 H92 107.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_sh3988
_database_code_depnum_ccdc_archive 'CCDC 2000916'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H150 Cl Ge N2 Rh Si6, C6 H14'
_chemical_formula_sum            'C104 H164 Cl Ge N2 Rh Si6'
_chemical_formula_weight         1821.85

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   29.9006(13)
_cell_length_b                   22.5250(8)
_cell_length_c                   32.5302(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.500(2)
_cell_angle_gamma                90
_cell_volume                     21304.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    202(2)
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             7840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6530
_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      202(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            189652
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.144
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             47061
_reflns_number_gt                24346
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0613P)²+27.4085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         47061
_refine_ls_number_parameters     2245
_refine_ls_number_restraints     457
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.045
_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
Rh1 Rh 0.27115(2) 0.80350(2) 0.82945(2) 0.03636(10) Uani 1 1 d . . . . .
Ge1 Ge 0.26675(2) 0.71493(2) 0.78801(2) 0.03489(13) Uani 1 1 d . . . . .
Si1 Si 0.26398(4) 0.64739(6) 0.89607(4) 0.0318(3) Uani 1 1 d . . . . .
Si2 Si 0.19665(4) 0.61819(6) 0.91751(4) 0.0328(3) Uani 1 1 d . . . . .
Si3 Si 0.30154(5) 0.72718(5) 0.87655(4) 0.0325(3) Uani 1 1 d . . . . .
Si4 Si 0.28819(4) 0.62830(6) 0.83495(4) 0.0309(3) Uani 1 1 d . . . . .
Si5 Si 0.36442(4) 0.59881(5) 0.86957(4) 0.0280(3) Uani 1 1 d . . . . .
Si6 Si 0.34508(4) 0.65817(5) 0.92272(3) 0.0270(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21454(5) 0.53092(5) 0.93712(4) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.21873(14) 0.69384(19) 0.73620(11) 0.0431(10) Uani 1 1 d . . . . .
N2 N 0.28827(13) 0.71612(17) 0.73359(11) 0.0380(9) Uani 1 1 d . . . . .
C1 C 0.24672(18) 0.7005(2) 0.71085(14) 0.0422(12) Uani 1 1 d . . . . .
C2 C 0.17248(19) 0.6665(3) 0.72839(14) 0.0653(18) Uani 1 1 d D . . . .
C3 C 0.15865(19) 0.6708(3) 0.77047(15) 0.0654(17) Uani 1 1 d D . . . .
H3A H 0.158191 0.712538 0.778811 0.098 Uiso 1 1 calc R U . . .
H3B H 0.180879 0.648962 0.792107 0.098 Uiso 1 1 calc R U . . .
H3C H 0.127969 0.653557 0.767569 0.098 Uiso 1 1 calc R U . . .
C4A C 0.1802(8) 0.6003(4) 0.7204(7) 0.085(5) Uani 0.62(3) 1 d D U P A 1
H4AA H 0.184290 0.595100 0.691607 0.127 Uiso 0.62(3) 1 calc R U P A 1
H4AB H 0.153479 0.577331 0.723859 0.127 Uiso 0.62(3) 1 calc R U P A 1
H4AC H 0.207768 0.586301 0.740721 0.127 Uiso 0.62(3) 1 calc R U P A 1
C5A C 0.1369(5) 0.6890(11) 0.6904(5) 0.088(5) Uani 0.62(3) 1 d D U P A 1
H5AA H 0.146852 0.679570 0.664467 0.132 Uiso 0.62(3) 1 calc R U P A 1
H5AB H 0.133574 0.732042 0.692589 0.132 Uiso 0.62(3) 1 calc R U P A 1
H5AC H 0.107293 0.669725 0.689499 0.132 Uiso 0.62(3) 1 calc R U P A 1
C4B C 0.1632(13) 0.6055(8) 0.7079(10) 0.088(6) Uani 0.38(3) 1 d D U P A 2
H4BA H 0.130968 0.594664 0.705481 0.133 Uiso 0.38(3) 1 calc R U P A 2
H4BB H 0.183197 0.576019 0.725314 0.133 Uiso 0.38(3) 1 calc R U P A 2
H4BC H 0.169560 0.606502 0.679655 0.133 Uiso 0.38(3) 1 calc R U P A 2
C5B C 0.1410(9) 0.7150(12) 0.7035(9) 0.085(6) Uani 0.38(3) 1 d D U P A 2
H5BA H 0.142762 0.714003 0.673834 0.127 Uiso 0.38(3) 1 calc R U P A 2
H5BB H 0.150992 0.754041 0.715568 0.127 Uiso 0.38(3) 1 calc R U P A 2
H5BC H 0.109190 0.707853 0.705382 0.127 Uiso 0.38(3) 1 calc R U P A 2
C6 C 0.23395(16) 0.6894(2) 0.66428(14) 0.0427(13) Uani 1 1 d . . . . .
C7 C 0.24264(19) 0.6351(3) 0.64895(16) 0.0585(16) Uani 1 1 d . . . . .
H7 H 0.259303 0.606376 0.667904 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2278(2) 0.6208(4) 0.60651(19) 0.081(2) Uani 1 1 d . . . . .
H8 H 0.233806 0.582626 0.596651 0.097 Uiso 1 1 calc R U . . .
C9 C 0.2043(2) 0.6622(4) 0.5789(2) 0.085(2) Uani 1 1 d . U . . .
H9 H 0.193560 0.652543 0.549868 0.103 Uiso 1 1 calc R U . . .
C10 C 0.1964(2) 0.7171(4) 0.59309(19) 0.090(2) Uani 1 1 d . . . . .
H10 H 0.181039 0.746172 0.573682 0.108 Uiso 1 1 calc R U . . .
C11 C 0.2108(2) 0.7312(3) 0.63604(16) 0.0656(17) Uani 1 1 d . . . . .
H11 H 0.204676 0.769384 0.645796 0.079 Uiso 1 1 calc R U . . .
C12 C 0.32716(18) 0.7420(2) 0.71814(15) 0.0443(13) Uani 1 1 d . . . . .
C13 C 0.3129(2) 0.7976(3) 0.69129(18) 0.0646(17) Uani 1 1 d . . . . .
H13A H 0.293028 0.786287 0.664013 0.097 Uiso 1 1 calc R U . . .
H13B H 0.340452 0.817576 0.686608 0.097 Uiso 1 1 calc R U . . .
H13C H 0.296256 0.824579 0.706043 0.097 Uiso 1 1 calc R U . . .
C14 C 0.34847(19) 0.6970(2) 0.69319(17) 0.0582(15) Uani 1 1 d . . . . .
H14A H 0.326059 0.686667 0.667056 0.087 Uiso 1 1 calc R U . . .
H14B H 0.357171 0.661203 0.710284 0.087 Uiso 1 1 calc R U . . .
H14C H 0.375855 0.714344 0.686233 0.087 Uiso 1 1 calc R U . . .
C15 C 0.36262(19) 0.7595(3) 0.75829(16) 0.0579(15) Uani 1 1 d . . . . .
H15A H 0.390109 0.775383 0.750672 0.087 Uiso 1 1 calc R U . . .
H15B H 0.370997 0.724449 0.776311 0.087 Uiso 1 1 calc R U . . .
H15C H 0.349487 0.789787 0.773617 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3169(2) 0.8760(2) 0.85791(17) 0.0536(15) Uani 1 1 d . . . . .
H16 H 0.344299 0.862903 0.880034 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3287(2) 0.9109(3) 0.82212(19) 0.0734(19) Uani 1 1 d . . . . .
H17A H 0.355784 0.892310 0.814748 0.088 Uiso 1 1 calc R U . . .
H17B H 0.337618 0.951613 0.832288 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2901(2) 0.9152(3) 0.78198(17) 0.0647(17) Uani 1 1 d . . . . .
H18A H 0.272649 0.952314 0.783124 0.078 Uiso 1 1 calc R U . . .
H18B H 0.304015 0.918000 0.757263 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2570(2) 0.8638(2) 0.77540(15) 0.0519(15) Uani 1 1 d . . . . .
H19 H 0.254034 0.843310 0.747626 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2181(2) 0.8600(2) 0.79098(15) 0.0515(14) Uani 1 1 d . . . . .
H20 H 0.192270 0.837640 0.772352 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2031(2) 0.9050(2) 0.81849(17) 0.0594(16) Uani 1 1 d . . . . .
H21A H 0.178707 0.887356 0.830584 0.071 Uiso 1 1 calc R U . . .
H21B H 0.189420 0.939098 0.800710 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2408(2) 0.9280(2) 0.85426(18) 0.0669(18) Uani 1 1 d . . . . .
H22A H 0.226768 0.941764 0.877298 0.080 Uiso 1 1 calc R U . . .
H22B H 0.255353 0.962704 0.844067 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2779(2) 0.8826(2) 0.87220(15) 0.0477(14) Uani 1 1 d . . . . .
H23 H 0.281285 0.873076 0.902797 0.057 Uiso 1 1 calc R U . . .
C24 C 0.37469(15) 0.6637(2) 0.98164(12) 0.0303(10) Uani 1 1 d . . . . .
C25 C 0.37239(16) 0.6158(2) 1.00869(14) 0.0400(12) Uani 1 1 d . . . . .
C26 C 0.39064(17) 0.6217(2) 1.05230(14) 0.0479(13) Uani 1 1 d . . . . .
H26 H 0.389808 0.588314 1.069955 0.057 Uiso 1 1 calc R U . . .
C27 C 0.40956(18) 0.6732(3) 1.07052(15) 0.0507(14) Uani 1 1 d . . . . .
C28 C 0.41358(17) 0.7199(2) 1.04372(14) 0.0464(13) Uani 1 1 d . . . . .
H28 H 0.427979 0.755527 1.055648 0.056 Uiso 1 1 calc R U . . .
C29 C 0.39724(15) 0.7164(2) 0.99980(13) 0.0352(11) Uani 1 1 d . . . . .
C30 C 0.34961(19) 0.5567(2) 0.99351(15) 0.0494(14) Uani 1 1 d . . . . .
H30 H 0.336042 0.560248 0.962461 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3839(2) 0.5054(2) 0.99998(18) 0.0630(17) Uani 1 1 d . . . . .
H31A H 0.367871 0.468612 0.989279 0.095 Uiso 1 1 calc R U . . .
H31B H 0.398097 0.501075 1.030190 0.095 Uiso 1 1 calc R U . . .
H31C H 0.407807 0.513628 0.984636 0.095 Uiso 1 1 calc R U . . .
C32 C 0.3103(2) 0.5444(3) 1.01489(18) 0.0628(16) Uani 1 1 d . . . . .
H32A H 0.288439 0.577475 1.009423 0.094 Uiso 1 1 calc R U . . .
H32B H 0.322641 0.540269 1.045433 0.094 Uiso 1 1 calc R U . . .
H32C H 0.294674 0.507651 1.003582 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4237(2) 0.6774(3) 1.11856(16) 0.077(2) Uani 1 1 d D . . . .
H33A H 0.435221 0.640418 1.134601 0.092 Uiso 0.270(17) 1 calc R U P B 1
H33B H 0.446691 0.645150 1.128567 0.092 Uiso 0.730(17) 1 calc R U P B 2
C34 C 0.4458(5) 0.7337(5) 1.1346(3) 0.223(7) Uani 1 1 d D . . . .
H34A H 0.472243 0.740752 1.122233 0.334 Uiso 1 1 calc R U . B 1
H34B H 0.456199 0.731728 1.165432 0.334 Uiso 1 1 calc R U . B 1
H34C H 0.423654 0.766206 1.126761 0.334 Uiso 1 1 calc R U . B 1
C35A C 0.3880(10) 0.7125(18) 1.1328(9) 0.101(6) Uani 0.270(17) 1 d D U P B 1
H35A H 0.383877 0.750778 1.118174 0.151 Uiso 0.270(17) 1 calc R U P B 1
H35B H 0.397719 0.719109 1.163408 0.151 Uiso 0.270(17) 1 calc R U P B 1
H35C H 0.358857 0.690600 1.126363 0.151 Uiso 0.270(17) 1 calc R U P B 1
C35B C 0.3836(4) 0.6661(8) 1.1380(3) 0.101(4) Uani 0.730(17) 1 d D U P B 2
H35D H 0.359734 0.695925 1.127872 0.152 Uiso 0.730(17) 1 calc R U P B 2
H35E H 0.393816 0.668559 1.168849 0.152 Uiso 0.730(17) 1 calc R U P B 2
H35F H 0.371152 0.626426 1.129946 0.152 Uiso 0.730(17) 1 calc R U P B 2
C36 C 0.40443(16) 0.7703(2) 0.97407(14) 0.0378(12) Uani 1 1 d . . . . .
H36 H 0.401258 0.756691 0.944264 0.045 Uiso 1 1 calc R U . . .
C37 C 0.45194(19) 0.7968(2) 0.98874(17) 0.0574(15) Uani 1 1 d . . . . .
H37A H 0.474892 0.764966 0.993950 0.086 Uiso 1 1 calc R U . . .
H37B H 0.453696 0.819212 1.014905 0.086 Uiso 1 1 calc R U . . .
H37C H 0.458030 0.823508 0.966883 0.086 Uiso 1 1 calc R U . . .
C38 C 0.36784(19) 0.8170(2) 0.97352(17) 0.0543(14) Uani 1 1 d . . . . .
H38A H 0.373772 0.851401 0.957118 0.081 Uiso 1 1 calc R U . . .
H38B H 0.368554 0.829418 1.002546 0.081 Uiso 1 1 calc R U . . .
H38C H 0.337521 0.800450 0.960552 0.081 Uiso 1 1 calc R U . . .
C39 C 0.17885(16) 0.6476(2) 0.96654(13) 0.0358(11) Uani 1 1 d . . . . .
C40 C 0.13859(17) 0.6225(2) 0.97601(14) 0.0400(12) Uani 1 1 d . . . . .
C41 C 0.12252(18) 0.6459(2) 1.00926(15) 0.0480(14) Uani 1 1 d . . . . .
H41 H 0.095545 0.629088 1.015152 0.058 Uiso 1 1 calc R U . . .
C42 C 0.14329(19) 0.6917(2) 1.03408(15) 0.0489(14) Uani 1 1 d . . . . .
C43 C 0.18352(18) 0.7140(2) 1.02592(15) 0.0450(13) Uani 1 1 d . . . . .
H43 H 0.199144 0.745069 1.043253 0.054 Uiso 1 1 calc R U . . .
C44 C 0.20190(16) 0.6925(2) 0.99327(14) 0.0360(11) Uani 1 1 d . . . . .
C45 C 0.11195(17) 0.5702(2) 0.95231(15) 0.0452(13) Uani 1 1 d . . . . .
H45 H 0.126725 0.559233 0.928774 0.054 Uiso 1 1 calc R U . . .
C46 C 0.06166(19) 0.5870(3) 0.93259(18) 0.0660(17) Uani 1 1 d . . . . .
H46A H 0.060799 0.623301 0.915868 0.099 Uiso 1 1 calc R U . . .
H46B H 0.045404 0.593602 0.955084 0.099 Uiso 1 1 calc R U . . .
H46C H 0.046742 0.554639 0.914251 0.099 Uiso 1 1 calc R U . . .
C47 C 0.1148(2) 0.5164(2) 0.98120(17) 0.0672(18) Uani 1 1 d . . . . .
H47A H 0.100889 0.482014 0.964599 0.101 Uiso 1 1 calc R U . . .
H47B H 0.098266 0.524792 1.003245 0.101 Uiso 1 1 calc R U . . .
H47C H 0.147120 0.507856 0.994336 0.101 Uiso 1 1 calc R U . . .
C48 C 0.1225(2) 0.7182(3) 1.06839(19) 0.0670(18) Uani 1 1 d . . . . .
H48 H 0.142318 0.752449 1.081115 0.080 Uiso 1 1 calc R U . . .
C49 C 0.0747(3) 0.7418(3) 1.0506(3) 0.106(3) Uani 1 1 d . . . . .
H49A H 0.074662 0.766552 1.025817 0.159 Uiso 1 1 calc R U . . .
H49B H 0.064909 0.765707 1.072138 0.159 Uiso 1 1 calc R U . . .
H49C H 0.053373 0.708539 1.042333 0.159 Uiso 1 1 calc R U . . .
C50 C 0.1226(3) 0.6740(3) 1.10296(19) 0.093(2) Uani 1 1 d . . . . .
H50A H 0.105871 0.638300 1.090894 0.139 Uiso 1 1 calc R U . . .
H50B H 0.107669 0.691437 1.123897 0.139 Uiso 1 1 calc R U . . .
H50C H 0.154413 0.663432 1.116643 0.139 Uiso 1 1 calc R U . . .
C51 C 0.24648(17) 0.7213(2) 0.98801(15) 0.0410(12) Uani 1 1 d . . . . .
H51 H 0.258521 0.697757 0.966870 0.049 Uiso 1 1 calc R U . . .
C52 C 0.23800(19) 0.7846(2) 0.97174(19) 0.0614(16) Uani 1 1 d . . . . .
H52A H 0.267460 0.803625 0.971700 0.092 Uiso 1 1 calc R U . . .
H52B H 0.222366 0.806942 0.990140 0.092 Uiso 1 1 calc R U . . .
H52C H 0.218695 0.784004 0.942907 0.092 Uiso 1 1 calc R U . . .
C53 C 0.28289(19) 0.7213(3) 1.02988(17) 0.0628(16) Uani 1 1 d . . . . .
H53A H 0.312729 0.732632 1.024692 0.094 Uiso 1 1 calc R U . . .
H53B H 0.285125 0.681415 1.042301 0.094 Uiso 1 1 calc R U . . .
H53C H 0.274106 0.749665 1.049412 0.094 Uiso 1 1 calc R U . . .
C54 C 0.14404(15) 0.6225(2) 0.87110(13) 0.0346(11) Uani 1 1 d . . . . .
C55 C 0.12027(17) 0.6773(2) 0.86582(15) 0.0426(12) Uani 1 1 d . . . . .
C56 C 0.07729(19) 0.6817(3) 0.83685(17) 0.0560(15) Uani 1 1 d . . . . .
H56 H 0.061780 0.718865 0.833627 0.067 Uiso 1 1 calc R U . . .
C57 C 0.05694(19) 0.6341(3) 0.81299(17) 0.0577(15) Uani 1 1 d . . . . .
C58 C 0.08113(19) 0.5818(3) 0.81723(16) 0.0558(15) Uani 1 1 d . . . . .
H58 H 0.067581 0.548747 0.800846 0.067 Uiso 1 1 calc R U . . .
C59 C 0.12478(17) 0.5744(2) 0.84440(14) 0.0427(12) Uani 1 1 d . . . . .
C60 C 0.13959(18) 0.7335(2) 0.88909(15) 0.0449(13) Uani 1 1 d . . . . .
H60 H 0.169427 0.722529 0.908787 0.054 Uiso 1 1 calc R U . . .
C61 C 0.1503(2) 0.7811(2) 0.85908(17) 0.0585(15) Uani 1 1 d . . . . .
H61A H 0.175194 0.767195 0.846559 0.088 Uiso 1 1 calc R U . . .
H61B H 0.159702 0.817781 0.874882 0.088 Uiso 1 1 calc R U . . .
H61C H 0.122737 0.788631 0.836598 0.088 Uiso 1 1 calc R U . . .
C62 C 0.1084(2) 0.7585(3) 0.91623(19) 0.0675(17) Uani 1 1 d . . . . .
H62A H 0.079418 0.772021 0.897842 0.101 Uiso 1 1 calc R U . . .
H62B H 0.123821 0.792091 0.932907 0.101 Uiso 1 1 calc R U . . .
H62C H 0.102161 0.727566 0.935272 0.101 Uiso 1 1 calc R U . . .
C63A C 0.0116(9) 0.6320(13) 0.7802(9) 0.095(3) Uani 0.399(9) 1 d D U P C 1
H63A H 0.008574 0.596282 0.761480 0.114 Uiso 0.399(9) 1 calc R U P C 1
C64A C -0.0260(6) 0.6363(11) 0.8039(6) 0.107(4) Uani 0.399(9) 1 d D U P C 1
H64A H -0.055719 0.641304 0.783807 0.160 Uiso 0.399(9) 1 calc R U P C 1
H64B H -0.020149 0.670443 0.823100 0.160 Uiso 0.399(9) 1 calc R U P C 1
H64C H -0.026467 0.599895 0.820325 0.160 Uiso 0.399(9) 1 calc R U P C 1
C65A C 0.0041(7) 0.6897(9) 0.7557(7) 0.105(4) Uani 0.399(9) 1 d D U P C 1
H65A H 0.031430 0.698870 0.745164 0.157 Uiso 0.399(9) 1 calc R U P C 1
H65B H -0.001331 0.721699 0.774369 0.157 Uiso 0.399(9) 1 calc R U P C 1
H65C H -0.022636 0.685776 0.731865 0.157 Uiso 0.399(9) 1 calc R U P C 1
C63B C 0.0085(6) 0.6449(9) 0.7853(6) 0.095(3) Uani 0.601(9) 1 d D U P C 2
H63B H -0.005757 0.682248 0.793040 0.113 Uiso 0.601(9) 1 calc R U P C 2
C64B C -0.0223(4) 0.5916(6) 0.7838(4) 0.104(3) Uani 0.601(9) 1 d D U P C 2
H64D H -0.051779 0.599005 0.763738 0.155 Uiso 0.601(9) 1 calc R U P C 2
H64E H -0.027683 0.584317 0.811954 0.155 Uiso 0.601(9) 1 calc R U P C 2
H64F H -0.007562 0.556743 0.774651 0.155 Uiso 0.601(9) 1 calc R U P C 2
C65B C 0.0151(5) 0.6458(7) 0.7374(4) 0.107(4) Uani 0.601(9) 1 d . U P C 2
H65D H 0.029651 0.608728 0.731674 0.160 Uiso 0.601(9) 1 calc R U P C 2
H65E H 0.034565 0.679473 0.733847 0.160 Uiso 0.601(9) 1 calc R U P C 2
H65F H -0.015033 0.649719 0.717667 0.160 Uiso 0.601(9) 1 calc R U P C 2
C66 C 0.1483(2) 0.5150(2) 0.84311(16) 0.0552(15) Uani 1 1 d . . . . .
H66 H 0.180476 0.518789 0.860506 0.066 Uiso 1 1 calc R U . . .
C67 C 0.1511(3) 0.4973(3) 0.79840(19) 0.085(2) Uani 1 1 d . . . . .
H67A H 0.120043 0.491125 0.780910 0.128 Uiso 1 1 calc R U . . .
H67B H 0.168874 0.460537 0.799562 0.128 Uiso 1 1 calc R U . . .
H67C H 0.166305 0.529005 0.786080 0.128 Uiso 1 1 calc R U . . .
C68 C 0.1249(2) 0.4644(3) 0.86240(19) 0.0713(18) Uani 1 1 d . . . . .
H68A H 0.093402 0.458916 0.845576 0.107 Uiso 1 1 calc R U . . .
H68B H 0.124113 0.474688 0.891504 0.107 Uiso 1 1 calc R U . . .
H68C H 0.142289 0.427562 0.862367 0.107 Uiso 1 1 calc R U . . .
C69 C 0.38471(16) 0.5190(2) 0.88647(13) 0.0340(11) Uani 1 1 d . . . . .
C70 C 0.35604(17) 0.4685(2) 0.88220(14) 0.0388(12) Uani 1 1 d . . . . .
C71 C 0.3756(2) 0.4130(2) 0.89186(17) 0.0545(15) Uani 1 1 d . . . . .
H71 H 0.355932 0.379313 0.887075 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4221(2) 0.4038(2) 0.9081(2) 0.0620(16) Uani 1 1 d . . . . .
C73 C 0.44925(19) 0.4531(2) 0.91420(18) 0.0571(15) Uani 1 1 d . . . . .
H73 H 0.481212 0.448431 0.926221 0.069 Uiso 1 1 calc R U . . .
C74 C 0.43226(17) 0.5097(2) 0.90366(14) 0.0409(12) Uani 1 1 d . . . . .
C75 C 0.30369(18) 0.4704(2) 0.86771(16) 0.0471(13) Uani 1 1 d . . . . .
H75 H 0.293872 0.512856 0.867803 0.057 Uiso 1 1 calc R U . . .
C76 C 0.2808(2) 0.4362(2) 0.89739(18) 0.0613(16) Uani 1 1 d . . . . .
H76A H 0.247453 0.442789 0.889296 0.092 Uiso 1 1 calc R U . . .
H76B H 0.292816 0.449950 0.926449 0.092 Uiso 1 1 calc R U . . .
H76C H 0.287186 0.393728 0.895587 0.092 Uiso 1 1 calc R U . . .
C77 C 0.2857(2) 0.4463(3) 0.82357(18) 0.086(2) Uani 1 1 d . . . . .
H77A H 0.293063 0.474040 0.802932 0.129 Uiso 1 1 calc R U . . .
H77B H 0.252218 0.441391 0.818175 0.129 Uiso 1 1 calc R U . . .
H77C H 0.299983 0.407752 0.821002 0.129 Uiso 1 1 calc R U . . .
C78 C 0.4421(3) 0.3416(3) 0.9204(3) 0.099(3) Uani 1 1 d . . . . .
H78 H 0.476300 0.346237 0.928241 0.119 Uiso 1 1 calc R U . . .
C79 C 0.4283(3) 0.3195(3) 0.9598(3) 0.141(4) Uani 1 1 d . . . . .
H79A H 0.395273 0.310865 0.953011 0.212 Uiso 1 1 calc R U . . .
H79B H 0.435252 0.350013 0.981804 0.212 Uiso 1 1 calc R U . . .
H79C H 0.445513 0.283232 0.969943 0.212 Uiso 1 1 calc R U . . .
C80 C 0.4316(4) 0.3013(4) 0.8840(4) 0.185(6) Uani 1 1 d . . . . .
H80A H 0.444454 0.317510 0.861256 0.278 Uiso 1 1 calc R U . . .
H80B H 0.398224 0.297283 0.874068 0.278 Uiso 1 1 calc R U . . .
H80C H 0.445246 0.262323 0.892400 0.278 Uiso 1 1 calc R U . . .
C81 C 0.46774(16) 0.5593(2) 0.91253(15) 0.0437(12) Uani 1 1 d . . . . .
H81 H 0.451037 0.597388 0.903676 0.052 Uiso 1 1 calc R U . . .
C82 C 0.5028(2) 0.5518(3) 0.8858(2) 0.0668(17) Uani 1 1 d . . . . .
H82A H 0.486878 0.548269 0.855982 0.100 Uiso 1 1 calc R U . . .
H82B H 0.521061 0.515939 0.894711 0.100 Uiso 1 1 calc R U . . .
H82C H 0.523243 0.586465 0.889559 0.100 Uiso 1 1 calc R U . . .
C83 C 0.4912(2) 0.5652(3) 0.95925(17) 0.0690(18) Uani 1 1 d . . . . .
H83A H 0.515219 0.595548 0.962863 0.104 Uiso 1 1 calc R U . . .
H83B H 0.504948 0.527024 0.969855 0.104 Uiso 1 1 calc R U . . .
H83C H 0.468379 0.576650 0.975091 0.104 Uiso 1 1 calc R U . . .
C84 C 0.40359(14) 0.62404(19) 0.83337(12) 0.0284(10) Uani 1 1 d . . . . .
C85 C 0.40097(15) 0.5890(2) 0.79661(13) 0.0335(11) Uani 1 1 d . . . . .
C86 C 0.42985(17) 0.6013(2) 0.77008(15) 0.0424(12) Uani 1 1 d . . . . .
H86 H 0.427468 0.577736 0.745454 0.051 Uiso 1 1 calc R U . . .
C87 C 0.46190(18) 0.6464(3) 0.77783(15) 0.0499(14) Uani 1 1 d . . . . .
C88 C 0.46415(16) 0.6808(2) 0.81322(14) 0.0401(12) Uani 1 1 d . . . . .
H88 H 0.485736 0.712447 0.818942 0.048 Uiso 1 1 calc R U . . .
C89 C 0.43571(15) 0.6707(2) 0.84090(13) 0.0336(11) Uani 1 1 d . . . . .
C90 C 0.36677(16) 0.5382(2) 0.78436(14) 0.0358(11) Uani 1 1 d . . . . .
H90 H 0.350635 0.533784 0.807872 0.043 Uiso 1 1 calc R U . . .
C91 C 0.39044(19) 0.4796(2) 0.78072(16) 0.0516(14) Uani 1 1 d . . . . .
H91A H 0.367447 0.447792 0.774787 0.077 Uiso 1 1 calc R U . . .
H91B H 0.412722 0.471143 0.807334 0.077 Uiso 1 1 calc R U . . .
H91C H 0.406430 0.481892 0.757681 0.077 Uiso 1 1 calc R U . . .
C92 C 0.33005(18) 0.5532(2) 0.74465(15) 0.0483(13) Uani 1 1 d . . . . .
H92A H 0.344157 0.555213 0.720353 0.072 Uiso 1 1 calc R U . . .
H92B H 0.316109 0.591583 0.748357 0.072 Uiso 1 1 calc R U . . .
H92C H 0.306290 0.522315 0.739720 0.072 Uiso 1 1 calc R U . . .
C93 C 0.44216(16) 0.7125(2) 0.87881(14) 0.0356(11) Uani 1 1 d . . . . .
H93 H 0.423716 0.696438 0.898299 0.043 Uiso 1 1 calc R U . . .
C94 C 0.42377(18) 0.7750(2) 0.86485(15) 0.0448(13) Uani 1 1 d . . . . .
H94A H 0.439594 0.790483 0.843911 0.067 Uiso 1 1 calc R U . . .
H94B H 0.429346 0.801407 0.889452 0.067 Uiso 1 1 calc R U . . .
H94C H 0.390656 0.772798 0.852307 0.067 Uiso 1 1 calc R U . . .
C95 C 0.49221(17) 0.7165(2) 0.90353(15) 0.0488(13) Uani 1 1 d . . . . .
H95A H 0.510723 0.734863 0.885769 0.073 Uiso 1 1 calc R U . . .
H95B H 0.503937 0.676567 0.911772 0.073 Uiso 1 1 calc R U . . .
H95C H 0.494098 0.740695 0.928925 0.073 Uiso 1 1 calc R U . . .
C96 C 0.4943(2) 0.6565(3) 0.74817(19) 0.077(2) Uani 1 1 d D . . . .
H96A H 0.482786 0.633544 0.721473 0.093 Uiso 0.79(2) 1 calc R U P D 1
H96B H 0.472520 0.644563 0.721177 0.093 Uiso 0.21(2) 1 calc R U P D 2
C97A C 0.5422(3) 0.6337(7) 0.7703(5) 0.102(4) Uani 0.79(2) 1 d D U P D 1
H97A H 0.540521 0.591324 0.776425 0.153 Uiso 0.79(2) 1 calc R U P D 1
H97B H 0.553362 0.655566 0.796778 0.153 Uiso 0.79(2) 1 calc R U P D 1
H97C H 0.563453 0.639839 0.751824 0.153 Uiso 0.79(2) 1 calc R U P D 1
C97B C 0.5309(16) 0.6105(18) 0.7479(19) 0.101(6) Uani 0.21(2) 1 d D U P D 2
H97D H 0.516452 0.571736 0.740450 0.151 Uiso 0.21(2) 1 calc R U P D 2
H97E H 0.551790 0.608336 0.775968 0.151 Uiso 0.21(2) 1 calc R U P D 2
H97F H 0.548369 0.621653 0.727007 0.151 Uiso 0.21(2) 1 calc R U P D 2
C98 C 0.4993(3) 0.7211(3) 0.7374(2) 0.096(2) Uani 1 1 d D . . . .
H98A H 0.517892 0.724240 0.716388 0.144 Uiso 1 1 calc R U . . .
H98B H 0.514464 0.742739 0.763052 0.144 Uiso 1 1 calc R U . . .
H98C H 0.468825 0.738234 0.725935 0.144 Uiso 1 1 calc R U . . .
Rh2 Rh 0.25648(2) 0.40537(2) 0.32836(2) 0.04046(11) Uani 1 1 d . . . . .
Ge2 Ge 0.25422(2) 0.49459(2) 0.28780(2) 0.03621(13) Uani 1 1 d . . . . .
Si7 Si 0.24375(4) 0.55914(6) 0.39421(4) 0.0330(3) Uani 1 1 d . . . . .
Si8 Si 0.17576(4) 0.58746(6) 0.41412(4) 0.0316(3) Uani 1 1 d . . . . .
Si9 Si 0.28437(5) 0.48147(6) 0.37588(4) 0.0334(3) Uani 1 1 d . . . . .
Si10 Si 0.27171(4) 0.58106(6) 0.33532(4) 0.0318(3) Uani 1 1 d . . . . .
Si11 Si 0.34641(4) 0.61149(6) 0.37448(4) 0.0312(3) Uani 1 1 d . . . . .
Si12 Si 0.32360(4) 0.55042(5) 0.42459(4) 0.0287(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19308(4) 0.67514(5) 0.43308(4) 0.0453(3) Uani 1 1 d . . . . .
N3 N 0.20977(13) 0.51499(19) 0.23373(11) 0.0418(10) Uani 1 1 d . . . . .
N4 N 0.28176(14) 0.49702(18) 0.23671(11) 0.0406(10) Uani 1 1 d . . . . .
C99 C 0.24104(18) 0.5113(2) 0.21148(14) 0.0428(12) Uani 1 1 d . . . . .
C100 C 0.16258(19) 0.5389(3) 0.22237(15) 0.0629(17) Uani 1 1 d D . . . .
C1A1 C 0.1669(7) 0.6050(4) 0.2134(6) 0.084(4) Uani 0.70(4) 1 d D U P E 1
H1AA H 0.174905 0.609897 0.186024 0.126 Uiso 0.70(4) 1 calc R U P E 1
H1AB H 0.190961 0.622647 0.235689 0.126 Uiso 0.70(4) 1 calc R U P E 1
H1AC H 0.137505 0.624785 0.212589 0.126 Uiso 0.70(4) 1 calc R U P E 1
C1B1 C 0.1491(15) 0.5959(12) 0.1982(12) 0.078(4) Uani 0.30(4) 1 d D U P E 2
H1BA H 0.150766 0.590313 0.168706 0.116 Uiso 0.30(4) 1 calc R U P E 2
H1BB H 0.170223 0.627652 0.210951 0.116 Uiso 0.30(4) 1 calc R U P E 2
H1BC H 0.117651 0.606615 0.199242 0.116 Uiso 0.30(4) 1 calc R U P E 2
C102 C 0.14430(19) 0.5328(3) 0.26173(16) 0.0663(17) Uani 1 1 d D U . . .
H10A H 0.113297 0.549753 0.256545 0.099 Uiso 1 1 calc R U . . .
H10B H 0.164593 0.553974 0.285150 0.099 Uiso 1 1 calc R U . . .
H10C H 0.143142 0.490702 0.269011 0.099 Uiso 1 1 calc R U . . .
C1A3 C 0.1324(6) 0.5178(12) 0.1827(5) 0.076(4) Uani 0.51(3) 1 d . U P E 1
H1AD H 0.143129 0.533712 0.158675 0.113 Uiso 0.51(3) 1 calc R U P E 1
H1AE H 0.100872 0.531159 0.181082 0.113 Uiso 0.51(3) 1 calc R U P E 1
H1AF H 0.133153 0.474278 0.181971 0.113 Uiso 0.51(3) 1 calc R U P E 1
C1B3 C 0.1326(6) 0.4850(12) 0.1930(6) 0.074(4) Uani 0.49(3) 1 d . U P E 2
H1BD H 0.141554 0.482348 0.165999 0.110 Uiso 0.49(3) 1 calc R U P E 2
H1BE H 0.099637 0.493920 0.187866 0.110 Uiso 0.49(3) 1 calc R U P E 2
H1BF H 0.138879 0.447097 0.208071 0.110 Uiso 0.49(3) 1 calc R U P E 2
C104 C 0.23405(18) 0.5240(3) 0.16512(14) 0.0499(14) Uani 1 1 d . . . . .
C105 C 0.2458(2) 0.5790(3) 0.15166(18) 0.0669(17) Uani 1 1 d . . . . .
H105 H 0.258835 0.607988 0.172184 0.080 Uiso 1 1 calc R U . . .
C106 C 0.2391(2) 0.5928(4) 0.1097(2) 0.085(2) Uani 1 1 d . . . . .
H106 H 0.246971 0.631068 0.101344 0.102 Uiso 1 1 calc R U . . .
C107 C 0.2210(2) 0.5507(4) 0.0797(2) 0.087(2) Uani 1 1 d . U . . .
H107 H 0.216151 0.560205 0.050580 0.105 Uiso 1 1 calc R U . . .
C108 C 0.2099(2) 0.4956(4) 0.09154(18) 0.087(2) Uani 1 1 d . . . . .
H108 H 0.197886 0.466602 0.070685 0.105 Uiso 1 1 calc R U . . .
C109 C 0.2162(2) 0.4819(3) 0.13463(16) 0.0685(18) Uani 1 1 d . . . . .
H109 H 0.208291 0.443622 0.142907 0.082 Uiso 1 1 calc R U . . .
C110 C 0.32348(19) 0.4717(2) 0.22570(16) 0.0508(14) Uani 1 1 d . . . . .
C111 C 0.3456(2) 0.5150(3) 0.2007(2) 0.0760(19) Uani 1 1 d . . . . .
H11A H 0.324673 0.522200 0.173076 0.114 Uiso 1 1 calc R U . . .
H11B H 0.374472 0.498270 0.196592 0.114 Uiso 1 1 calc R U . . .
H11C H 0.351830 0.552564 0.216173 0.114 Uiso 1 1 calc R U . . .
C112 C 0.3562(2) 0.4600(3) 0.26786(18) 0.0737(19) Uani 1 1 d . . . . .
H11D H 0.384974 0.443435 0.263253 0.111 Uiso 1 1 calc R U . . .
H11E H 0.342242 0.431627 0.283995 0.111 Uiso 1 1 calc R U . . .
H11F H 0.362695 0.497237 0.283687 0.111 Uiso 1 1 calc R U . . .
C113 C 0.3132(2) 0.4136(3) 0.20134(19) 0.0684(17) Uani 1 1 d . . . . .
H11G H 0.291163 0.420832 0.174364 0.103 Uiso 1 1 calc R U . . .
H11H H 0.300047 0.385057 0.218025 0.103 Uiso 1 1 calc R U . . .
H11I H 0.341708 0.397379 0.195965 0.103 Uiso 1 1 calc R U . . .
C114 C 0.2450(2) 0.3447(2) 0.27395(14) 0.0494(14) Uani 1 1 d . . . . .
H114 H 0.242634 0.364770 0.246122 0.059 Uiso 1 1 calc R U . . .
C115 C 0.2794(2) 0.2941(2) 0.28268(17) 0.0612(16) Uani 1 1 d . . . . .
H11J H 0.293450 0.289779 0.258161 0.073 Uiso 1 1 calc R U . . .
H11K H 0.262640 0.256797 0.285197 0.073 Uiso 1 1 calc R U . . .
C116 C 0.3177(2) 0.3018(3) 0.32257(19) 0.0705(18) Uani 1 1 d . . . . .
H11L H 0.329026 0.262064 0.333171 0.085 Uiso 1 1 calc R U . . .
H11M H 0.343560 0.323251 0.315079 0.085 Uiso 1 1 calc R U . . .
C117 C 0.3032(2) 0.3351(2) 0.35765(17) 0.0578(16) Uani 1 1 d . . . . .
H117 H 0.329454 0.349231 0.380574 0.069 Uiso 1 1 calc R U . . .
C118 C 0.2636(2) 0.3259(2) 0.37050(15) 0.0573(16) Uani 1 1 d . . . . .
H118 H 0.265735 0.335206 0.400950 0.069 Uiso 1 1 calc R U . . .
C119 C 0.2281(2) 0.2795(3) 0.35199(18) 0.074(2) Uani 1 1 d . . . . .
H11N H 0.214400 0.263791 0.374718 0.089 Uiso 1 1 calc R U . . .
H11O H 0.243554 0.246077 0.341138 0.089 Uiso 1 1 calc R U . . .
C120 C 0.1895(2) 0.3031(2) 0.31612(17) 0.0590(16) Uani 1 1 d . . . . .
H12A H 0.175451 0.269370 0.298161 0.071 Uiso 1 1 calc R U . . .
H12B H 0.165407 0.321088 0.328458 0.071 Uiso 1 1 calc R U . . .
C121 C 0.2055(2) 0.3481(2) 0.28911(15) 0.0508(14) Uani 1 1 d . . . . .
H121 H 0.179804 0.370185 0.270012 0.061 Uiso 1 1 calc R U . . .
C122 C 0.35081(15) 0.54403(19) 0.48362(12) 0.0292(10) Uani 1 1 d . . . . .
C123 C 0.37370(15) 0.4915(2) 0.50113(13) 0.0326(11) Uani 1 1 d . . . . .
C124 C 0.39141(16) 0.4883(2) 0.54455(14) 0.0399(12) Uani 1 1 d . . . . .
H124 H 0.405912 0.452497 0.556119 0.048 Uiso 1 1 calc R U . . .
C125 C 0.38888(17) 0.5346(2) 0.57157(14) 0.0414(12) Uani 1 1 d . . . . .
C126 C 0.36759(18) 0.5857(2) 0.55416(14) 0.0448(13) Uani 1 1 d . . . . .
H126 H 0.366151 0.618490 0.572165 0.054 Uiso 1 1 calc R U . . .
C127 C 0.34808(16) 0.5912(2) 0.51123(13) 0.0370(11) Uani 1 1 d . . . . .
C128 C 0.37773(16) 0.4372(2) 0.47465(14) 0.0368(11) Uani 1 1 d . . . . .
H128 H 0.375950 0.450961 0.445095 0.044 Uiso 1 1 calc R U . . .
C129 C 0.42413(19) 0.4052(2) 0.49016(16) 0.0558(15) Uani 1 1 d . . . . .
H12C H 0.428881 0.377434 0.468397 0.084 Uiso 1 1 calc R U . . .
H12D H 0.424013 0.383359 0.516183 0.084 Uiso 1 1 calc R U . . .
H12E H 0.449029 0.434548 0.495783 0.084 Uiso 1 1 calc R U . . .
C130 C 0.33849(19) 0.3939(2) 0.47318(16) 0.0505(14) Uani 1 1 d . . . . .
H13D H 0.309188 0.413550 0.460845 0.076 Uiso 1 1 calc R U . . .
H13E H 0.338667 0.380645 0.501911 0.076 Uiso 1 1 calc R U . . .
H13F H 0.342266 0.359529 0.455821 0.076 Uiso 1 1 calc R U . . .
C131 C 0.40722(19) 0.5252(3) 0.61867(14) 0.0567(15) Uani 1 1 d D . . . .
H31D H 0.425423 0.487976 0.626392 0.068 Uiso 0.22(3) 1 calc R U P F 1
H31E H 0.433198 0.496503 0.621095 0.068 Uiso 0.78(3) 1 calc R U P F 2
C13A C 0.3684(10) 0.533(3) 0.6400(12) 0.095(6) Uani 0.22(3) 1 d D U P F 1
H13G H 0.361496 0.575305 0.641543 0.143 Uiso 0.22(3) 1 calc R U P F 1
H13H H 0.377178 0.516454 0.668637 0.143 Uiso 0.22(3) 1 calc R U P F 1
H13I H 0.341171 0.512162 0.623822 0.143 Uiso 0.22(3) 1 calc R U P F 1
C13B C 0.3722(4) 0.4934(9) 0.6370(3) 0.092(4) Uani 0.78(3) 1 d D U P F 2
H13J H 0.343806 0.516774 0.631889 0.138 Uiso 0.78(3) 1 calc R U P F 2
H13K H 0.384223 0.488164 0.667446 0.138 Uiso 0.78(3) 1 calc R U P F 2
H13L H 0.365735 0.454430 0.623460 0.138 Uiso 0.78(3) 1 calc R U P F 2
C133 C 0.4283(3) 0.5793(3) 0.64190(18) 0.104(3) Uani 1 1 d D . . . .
H13M H 0.451117 0.595890 0.627883 0.157 Uiso 1 1 calc R U . F 1
H13N H 0.443248 0.568592 0.671066 0.157 Uiso 1 1 calc R U . F 1
H13O H 0.404244 0.608841 0.642005 0.157 Uiso 1 1 calc R U . F 1
C134 C 0.32220(18) 0.6493(2) 0.49641(15) 0.0454(13) Uani 1 1 d . . . . .
H134 H 0.309650 0.646202 0.465182 0.054 Uiso 1 1 calc R U . . .
C135 C 0.28194(19) 0.6564(2) 0.51649(17) 0.0573(15) Uani 1 1 d . . . . .
H13P H 0.264793 0.692348 0.505575 0.086 Uiso 1 1 calc R U . . .
H13Q H 0.293122 0.659605 0.547222 0.086 Uiso 1 1 calc R U . . .
H13R H 0.261705 0.621756 0.509741 0.086 Uiso 1 1 calc R U . . .
C136 C 0.3529(2) 0.7044(2) 0.50449(18) 0.0605(16) Uani 1 1 d . . . . .
H13S H 0.378453 0.699658 0.490630 0.091 Uiso 1 1 calc R U . . .
H13T H 0.365043 0.709435 0.534982 0.091 Uiso 1 1 calc R U . . .
H13U H 0.334820 0.739492 0.493038 0.091 Uiso 1 1 calc R U . . .
C137 C 0.12472(15) 0.5828(2) 0.36639(13) 0.0318(10) Uani 1 1 d . . . . .
C138 C 0.10659(16) 0.6296(2) 0.33872(14) 0.0389(12) Uani 1 1 d . . . . .
C139 C 0.06323(17) 0.6227(2) 0.31088(14) 0.0456(13) Uani 1 1 d . . . . .
H139 H 0.050418 0.655352 0.293627 0.055 Uiso 1 1 calc R U . . .
C140 C 0.03857(18) 0.5706(3) 0.30762(16) 0.0495(14) Uani 1 1 d . . . . .
C141 C 0.05847(17) 0.5236(2) 0.33151(15) 0.0456(13) Uani 1 1 d . . . . .
H141 H 0.043032 0.486473 0.328043 0.055 Uiso 1 1 calc R U . . .
C142 C 0.10042(16) 0.5281(2) 0.36073(14) 0.0384(11) Uani 1 1 d . . . . .
C143 C 0.13128(18) 0.6888(2) 0.33703(15) 0.0472(13) Uani 1 1 d . . . . .
H143 H 0.163428 0.684938 0.354521 0.057 Uiso 1 1 calc R U . . .
C144 C 0.1076(2) 0.7402(2) 0.35558(18) 0.0603(16) Uani 1 1 d . . . . .
H14D H 0.124229 0.777301 0.354026 0.090 Uiso 1 1 calc R U . . .
H14E H 0.107881 0.731476 0.385157 0.090 Uiso 1 1 calc R U . . .
H14F H 0.075760 0.744216 0.339300 0.090 Uiso 1 1 calc R U . . .
C145 C 0.1338(2) 0.7048(3) 0.29203(18) 0.0717(18) Uani 1 1 d . . . . .
H14G H 0.102667 0.709765 0.274421 0.107 Uiso 1 1 calc R U . . .
H14H H 0.149551 0.673012 0.280402 0.107 Uiso 1 1 calc R U . . .
H14I H 0.150973 0.742004 0.292386 0.107 Uiso 1 1 calc R U . . .
C146 C -0.0084(2) 0.5647(3) 0.27758(19) 0.0724(19) Uani 1 1 d D . . . .
H46D H -0.008921 0.529822 0.258463 0.087 Uiso 0.391(9) 1 calc R U P G 1
H46E H -0.018292 0.522327 0.277838 0.087 Uiso 0.609(9) 1 calc R U P G 2
C14A C -0.0299(7) 0.6172(6) 0.2528(7) 0.099(4) Uani 0.391(9) 1 d D U P G 1
H14J H -0.013589 0.626144 0.230714 0.148 Uiso 0.391(9) 1 calc R U P G 1
H14K H -0.028104 0.651500 0.271686 0.148 Uiso 0.391(9) 1 calc R U P G 1
H14L H -0.062242 0.608533 0.239784 0.148 Uiso 0.391(9) 1 calc R U P G 1
C14C C -0.0426(5) 0.5556(10) 0.3053(5) 0.091(5) Uani 0.391(9) 1 d D U P G 1
H14M H -0.074024 0.557463 0.287702 0.136 Uiso 0.391(9) 1 calc R U P G 1
H14N H -0.038333 0.586732 0.326854 0.136 Uiso 0.391(9) 1 calc R U P G 1
H14O H -0.037399 0.516651 0.319013 0.136 Uiso 0.391(9) 1 calc R U P G 1
C14B C -0.0058(4) 0.5801(6) 0.2328(3) 0.096(4) Uani 0.609(9) 1 d D U P G 2
H14P H 0.016276 0.553805 0.223965 0.144 Uiso 0.609(9) 1 calc R U P G 2
H14Q H 0.004135 0.621431 0.231835 0.144 Uiso 0.609(9) 1 calc R U P G 2
H14R H -0.036229 0.575074 0.213776 0.144 Uiso 0.609(9) 1 calc R U P G 2
C14D C -0.0436(4) 0.6022(6) 0.2909(4) 0.099(4) Uani 0.609(9) 1 d D U P G 2
H14S H -0.070734 0.606006 0.267389 0.148 Uiso 0.609(9) 1 calc R U P G 2
H14T H -0.030767 0.641662 0.299086 0.148 Uiso 0.609(9) 1 calc R U P G 2
H14U H -0.052532 0.583612 0.315056 0.148 Uiso 0.609(9) 1 calc R U P G 2
C149 C 0.11902(18) 0.4723(2) 0.38495(15) 0.0432(12) Uani 1 1 d . . . . .
H149 H 0.148557 0.483225 0.405111 0.052 Uiso 1 1 calc R U . . .
C150 C 0.1302(2) 0.4243(2) 0.35513(17) 0.0585(15) Uani 1 1 d . . . . .
H15D H 0.102620 0.415673 0.332986 0.088 Uiso 1 1 calc R U . . .
H15E H 0.140509 0.388134 0.371279 0.088 Uiso 1 1 calc R U . . .
H15F H 0.154642 0.438704 0.342149 0.088 Uiso 1 1 calc R U . . .
C151 C 0.0866(2) 0.4477(2) 0.41133(17) 0.0581(15) Uani 1 1 d . . . . .
H15G H 0.056902 0.437683 0.392574 0.087 Uiso 1 1 calc R U . . .
H15H H 0.082171 0.477703 0.431793 0.087 Uiso 1 1 calc R U . . .
H15I H 0.100249 0.411946 0.426403 0.087 Uiso 1 1 calc R U . . .
C152 C 0.15696(15) 0.5594(2) 0.46323(13) 0.0333(11) Uani 1 1 d . . . . .
C153 C 0.17953(16) 0.5147(2) 0.49083(13) 0.0335(11) Uani 1 1 d . . . . .
C154 C 0.16135(17) 0.4977(2) 0.52501(15) 0.0447(13) Uani 1 1 d . . . . .
H154 H 0.176724 0.467442 0.543304 0.054 Uiso 1 1 calc R U . . .
C155 C 0.12270(18) 0.5223(2) 0.53345(15) 0.0470(13) Uani 1 1 d . . . . .
C156 C 0.10139(17) 0.5665(2) 0.50676(15) 0.0453(13) Uani 1 1 d . . . . .
H156 H 0.074586 0.584395 0.512173 0.054 Uiso 1 1 calc R U . . .
C157 C 0.11734(16) 0.5861(2) 0.47212(14) 0.0374(11) Uani 1 1 d . . . . .
C158 C 0.22256(16) 0.4825(2) 0.48631(14) 0.0391(12) Uani 1 1 d . . . . .
H158 H 0.235085 0.504002 0.464535 0.047 Uiso 1 1 calc R U . . .
C159 C 0.25986(18) 0.4822(3) 0.52738(15) 0.0544(15) Uani 1 1 d . . . . .
H15J H 0.289196 0.470054 0.521438 0.082 Uiso 1 1 calc R U . . .
H15K H 0.251372 0.454179 0.547329 0.082 Uiso 1 1 calc R U . . .
H15L H 0.262949 0.522089 0.539715 0.082 Uiso 1 1 calc R U . . .
C160 C 0.21209(19) 0.4187(2) 0.47090(18) 0.0600(16) Uani 1 1 d . . . . .
H16A H 0.195182 0.419089 0.441213 0.090 Uiso 1 1 calc R U . . .
H16B H 0.193413 0.399260 0.488047 0.090 Uiso 1 1 calc R U . . .
H16C H 0.240989 0.396881 0.473571 0.090 Uiso 1 1 calc R U . . .
C161 C 0.1041(2) 0.5022(3) 0.57121(17) 0.0610(16) Uani 1 1 d D . . . .
H61D H 0.124309 0.468392 0.583973 0.073 Uiso 0.70(10) 1 calc R U P H 1
H61E H 0.124309 0.468392 0.583973 0.073 Uiso 0.30(10) 1 calc R U P H 1
C1A6 C 0.1091(15) 0.5468(15) 0.6053(10) 0.084(7) Uani 0.70(10) 1 d D U P H 1
H16D H 0.091180 0.582296 0.594420 0.126 Uiso 0.70(10) 1 calc R U P H 1
H16E H 0.141552 0.557575 0.615245 0.126 Uiso 0.70(10) 1 calc R U P H 1
H16F H 0.097712 0.530225 0.628778 0.126 Uiso 0.70(10) 1 calc R U P H 1
C1B6 C 0.095(4) 0.560(3) 0.5957(19) 0.086(17) Uani 0.30(10) 1 d . U P H 2
H16G H 0.064595 0.576094 0.582581 0.129 Uiso 0.30(10) 1 calc R U P H 2
H16H H 0.118573 0.590001 0.594280 0.129 Uiso 0.30(10) 1 calc R U P H 2
H16I H 0.096548 0.550318 0.625298 0.129 Uiso 0.30(10) 1 calc R U P H 2
C163 C 0.0573(3) 0.4766(3) 0.5580(2) 0.102(3) Uani 1 1 d D . . . .
H16J H 0.035461 0.507859 0.545539 0.154 Uiso 1 1 calc R U . . .
H16K H 0.048300 0.459833 0.582683 0.154 Uiso 1 1 calc R U . . .
H16L H 0.057053 0.445318 0.537043 0.154 Uiso 1 1 calc R U . . .
C164 C 0.08997(16) 0.6364(2) 0.44656(14) 0.0380(11) Uani 1 1 d . . . . .
H164 H 0.105102 0.646233 0.423042 0.046 Uiso 1 1 calc R U . . .
C165 C 0.09162(19) 0.6923(2) 0.47364(17) 0.0552(15) Uani 1 1 d . . . . .
H16M H 0.077857 0.725578 0.455693 0.083 Uiso 1 1 calc R U . . .
H16N H 0.123668 0.701680 0.487202 0.083 Uiso 1 1 calc R U . . .
H16O H 0.074379 0.685370 0.495387 0.083 Uiso 1 1 calc R U . . .
C166 C 0.04015(17) 0.6181(2) 0.42642(17) 0.0535(14) Uani 1 1 d . . . . .
H16P H 0.024573 0.650439 0.408459 0.080 Uiso 1 1 calc R U . . .
H16Q H 0.023919 0.609908 0.448719 0.080 Uiso 1 1 calc R U . . .
H16R H 0.040181 0.582410 0.409238 0.080 Uiso 1 1 calc R U . . .
C167 C 0.36322(17) 0.6908(2) 0.39387(14) 0.0393(12) Uani 1 1 d . . . . .
C168 C 0.33340(18) 0.7413(2) 0.38739(15) 0.0426(12) Uani 1 1 d . . . . .
C169 C 0.3510(2) 0.7972(2) 0.39788(18) 0.0599(16) Uani 1 1 d . . . . .
H169 H 0.330707 0.830145 0.392148 0.072 Uiso 1 1 calc R U . . .
C170 C 0.3966(3) 0.8077(3) 0.4162(2) 0.0754(19) Uani 1 1 d . . . . .
C171 C 0.4250(2) 0.7595(3) 0.42524(19) 0.0671(17) Uani 1 1 d . . . . .
H171 H 0.456281 0.765781 0.439239 0.080 Uiso 1 1 calc R U . . .
C172 C 0.41003(18) 0.7013(2) 0.41472(16) 0.0496(14) Uani 1 1 d . . . . .
C173 C 0.28179(18) 0.7371(2) 0.37009(15) 0.0457(13) Uani 1 1 d . . . . .
H173 H 0.272647 0.694747 0.372508 0.055 Uiso 1 1 calc R U . . .
C174 C 0.2553(2) 0.7749(2) 0.39543(18) 0.0604(16) Uani 1 1 d . . . . .
H17C H 0.260081 0.817065 0.390332 0.091 Uiso 1 1 calc R U . . .
H17D H 0.266310 0.766288 0.425624 0.091 Uiso 1 1 calc R U . . .
H17E H 0.222386 0.765668 0.386554 0.091 Uiso 1 1 calc R U . . .
C175 C 0.2660(2) 0.7550(3) 0.32382(17) 0.081(2) Uani 1 1 d . . . . .
H17F H 0.278897 0.793945 0.319653 0.122 Uiso 1 1 calc R U . . .
H17G H 0.232380 0.757054 0.315931 0.122 Uiso 1 1 calc R U . . .
H17H H 0.276706 0.725509 0.306116 0.122 Uiso 1 1 calc R U . . .
C176 C 0.4157(3) 0.8703(4) 0.4258(3) 0.123(3) Uani 1 1 d D . . . .
H76D H 0.386560 0.893689 0.421235 0.148 Uiso 0.815(12) 1 calc R U P I 1
H76E H 0.443038 0.871813 0.413009 0.148 Uiso 0.185(12) 1 calc R U P I 2
C177 C 0.4342(4) 0.8807(4) 0.4698(3) 0.185(6) Uani 1 1 d D . . . .
H17I H 0.462564 0.857663 0.479268 0.278 Uiso 1 1 calc R U . . .
H17J H 0.411775 0.868525 0.485779 0.278 Uiso 1 1 calc R U . . .
H17K H 0.441047 0.923056 0.474453 0.278 Uiso 1 1 calc R U . . .
C17A C 0.4346(4) 0.8929(5) 0.3920(4) 0.150(6) Uani 0.815(12) 1 d D U P I 1
H17L H 0.410722 0.893004 0.365598 0.225 Uiso 0.815(12) 1 calc R U P I 1
H17M H 0.460198 0.867557 0.388638 0.225 Uiso 0.815(12) 1 calc R U P I 1
H17N H 0.445811 0.933474 0.398649 0.225 Uiso 0.815(12) 1 calc R U P I 1
C17B C 0.3914(15) 0.9240(14) 0.4123(18) 0.148(8) Uani 0.185(12) 1 d D U P I 2
H17O H 0.371161 0.933288 0.431105 0.222 Uiso 0.185(12) 1 calc R U P I 2
H17P H 0.372974 0.919032 0.383327 0.222 Uiso 0.185(12) 1 calc R U P I 2
H17Q H 0.413436 0.956412 0.413044 0.222 Uiso 0.185(12) 1 calc R U P I 2
C179 C 0.44475(17) 0.6524(3) 0.42833(17) 0.0534(14) Uani 1 1 d . . . . .
H179 H 0.429509 0.614045 0.417669 0.064 Uiso 1 1 calc R U . . .
C180 C 0.4608(2) 0.6476(3) 0.47656(17) 0.0703(18) Uani 1 1 d . . . . .
H18C H 0.483647 0.615859 0.483878 0.105 Uiso 1 1 calc R U . . .
H18D H 0.434380 0.638637 0.488555 0.105 Uiso 1 1 calc R U . . .
H18E H 0.474565 0.685370 0.488063 0.105 Uiso 1 1 calc R U . . .
C181 C 0.48643(19) 0.6604(3) 0.40843(19) 0.0708(18) Uani 1 1 d . . . . .
H18F H 0.475625 0.665197 0.377766 0.106 Uiso 1 1 calc R U . . .
H18G H 0.506316 0.625371 0.414472 0.106 Uiso 1 1 calc R U . . .
H18H H 0.503804 0.695726 0.420405 0.106 Uiso 1 1 calc R U . . .
C182 C 0.39159(15) 0.5897(2) 0.34342(14) 0.0354(11) Uani 1 1 d . . . . .
C183 C 0.39296(17) 0.6263(2) 0.30844(15) 0.0431(12) Uani 1 1 d . . . . .
C184 C 0.42664(18) 0.6182(2) 0.28550(16) 0.0496(14) Uani 1 1 d . . . . .
H184 H 0.426770 0.643455 0.262114 0.059 Uiso 1 1 calc R U . . .
C185 C 0.45965(18) 0.5746(3) 0.29596(17) 0.0511(14) Uani 1 1 d . . . . .
C186 C 0.45757(17) 0.5381(2) 0.32887(16) 0.0488(13) Uani 1 1 d . . . . .
H186 H 0.479509 0.506968 0.335766 0.059 Uiso 1 1 calc R U . . .
C187 C 0.42468(16) 0.5441(2) 0.35301(15) 0.0419(12) Uani 1 1 d . . . . .
C188 C 0.35824(17) 0.6759(2) 0.29377(15) 0.0443(13) Uani 1 1 d . . . . .
H188 H 0.338571 0.678446 0.314704 0.053 Uiso 1 1 calc R U . . .
C189 C 0.3815(2) 0.7368(2) 0.29326(18) 0.0604(16) Uani 1 1 d . . . . .
H18I H 0.397548 0.737861 0.270198 0.091 Uiso 1 1 calc R U . . .
H18J H 0.403726 0.743121 0.320272 0.091 Uiso 1 1 calc R U . . .
H18K H 0.358160 0.768103 0.288992 0.091 Uiso 1 1 calc R U . . .
C190 C 0.32624(18) 0.6615(2) 0.25054(15) 0.0511(14) Uani 1 1 d . . . . .
H19A H 0.344300 0.659505 0.229017 0.077 Uiso 1 1 calc R U . . .
H19B H 0.302838 0.692567 0.242987 0.077 Uiso 1 1 calc R U . . .
H19C H 0.311199 0.623144 0.252097 0.077 Uiso 1 1 calc R U . . .
C191 C 0.49801(19) 0.5681(3) 0.27255(18) 0.0641(17) Uani 1 1 d D . . . .
H91D H 0.512144 0.528748 0.282116 0.077 Uiso 0.54(5) 1 calc R U P J 1
H91E H 0.518239 0.533821 0.284266 0.077 Uiso 0.46(5) 1 calc R U P J 2
C19A C 0.5351(8) 0.6129(12) 0.2922(11) 0.087(6) Uani 0.54(5) 1 d D U P J 1
H19D H 0.563038 0.604872 0.282329 0.131 Uiso 0.54(5) 1 calc R U P J 1
H19E H 0.541858 0.609364 0.323085 0.131 Uiso 0.54(5) 1 calc R U P J 1
H19F H 0.524172 0.653105 0.283892 0.131 Uiso 0.54(5) 1 calc R U P J 1
C19B C 0.5268(12) 0.6240(10) 0.2735(14) 0.087(6) Uani 0.46(5) 1 d D U P J 2
H19G H 0.551073 0.616677 0.258457 0.131 Uiso 0.46(5) 1 calc R U P J 2
H19H H 0.540654 0.634724 0.302883 0.131 Uiso 0.46(5) 1 calc R U P J 2
H19I H 0.507087 0.656491 0.259723 0.131 Uiso 0.46(5) 1 calc R U P J 2
C193 C 0.4799(3) 0.5606(5) 0.2255(2) 0.133(4) Uani 1 1 d D . . . .
H19J H 0.463506 0.596712 0.213645 0.199 Uiso 1 1 calc R U . . .
H19K H 0.458767 0.526740 0.220024 0.199 Uiso 1 1 calc R U . . .
H19L H 0.505621 0.553569 0.212151 0.199 Uiso 1 1 calc R U . . .
C194 C 0.42733(17) 0.5002(2) 0.38926(15) 0.0428(12) Uani 1 1 d . . . . .
H194 H 0.405503 0.514021 0.406325 0.051 Uiso 1 1 calc R U . . .
C195 C 0.47544(18) 0.4963(3) 0.41898(18) 0.0660(17) Uani 1 1 d . . . . .
H19M H 0.496192 0.475165 0.404744 0.099 Uiso 1 1 calc R U . . .
H19N H 0.473548 0.474860 0.444724 0.099 Uiso 1 1 calc R U . . .
H19O H 0.487267 0.536440 0.426416 0.099 Uiso 1 1 calc R U . . .
C196 C 0.4120(2) 0.4381(2) 0.37225(17) 0.0542(15) Uani 1 1 d . . . . .
H19P H 0.379827 0.439550 0.356381 0.081 Uiso 1 1 calc R U . . .
H19Q H 0.414955 0.410353 0.395946 0.081 Uiso 1 1 calc R U . . .
H19R H 0.431374 0.424721 0.353579 0.081 Uiso 1 1 calc R U . . .
C01_1 C 0.1942(5) 0.3401(7) -0.0546(4) 0.249(7) Uiso 1 1 d D U . . .
H01A_1 H 0.163701 0.358237 -0.059185 0.299 Uiso 1 1 calc R U . . .
H01B_1 H 0.207808 0.349323 -0.078496 0.299 Uiso 1 1 calc R U . . .
H01C_1 H 0.191464 0.296909 -0.052177 0.299 Uiso 1 1 calc R U . . .
C02_1 C 0.2225(5) 0.3625(7) -0.0173(5) 0.234(7) Uiso 1 1 d D U . . .
H02A_1 H 0.223303 0.406167 -0.020248 0.281 Uiso 1 1 calc R U . . .
H02B_1 H 0.207058 0.354071 0.005912 0.281 Uiso 1 1 calc R U . . .
C03_1 C 0.2678(4) 0.3430(5) -0.0041(4) 0.182(5) Uiso 1 1 d D U . . .
H03A_1 H 0.283597 0.349815 -0.027248 0.219 Uiso 1 1 calc R U . . .
H03B_1 H 0.267669 0.299719 0.001041 0.219 Uiso 1 1 calc R U . . .
C04_1 C 0.2938(4) 0.3713(5) 0.0333(3) 0.158(4) Uiso 1 1 d D U . . .
H04A_1 H 0.292848 0.414499 0.027475 0.189 Uiso 1 1 calc R U . . .
H04B_1 H 0.276652 0.365034 0.055613 0.189 Uiso 1 1 calc R U . . .
C05_1 C 0.3398(4) 0.3570(6) 0.0513(4) 0.207(6) Uiso 1 1 d D U . . .
H05A_1 H 0.357624 0.363991 0.029635 0.248 Uiso 1 1 calc R U . . .
H05B_1 H 0.341357 0.313908 0.057545 0.248 Uiso 1 1 calc R U . . .
C06_1 C 0.3626(5) 0.3882(6) 0.0895(4) 0.250(7) Uiso 1 1 d D U . . .
H06A_1 H 0.394369 0.374136 0.098700 0.300 Uiso 1 1 calc R U . . .
H06B_1 H 0.362555 0.430915 0.083754 0.300 Uiso 1 1 calc R U . . .
H61C_1 H 0.346220 0.380621 0.111781 0.300 Uiso 1 1 calc R U . . .
C01_2 C 0.4676(6) 0.7213(7) 0.6012(5) 0.306(9) Uiso 1 1 d D U . . .
H01A_2 H 0.446328 0.688232 0.591900 0.367 Uiso 1 1 calc R U . . .
H01B_2 H 0.482122 0.732615 0.578314 0.367 Uiso 1 1 calc R U . . .
H01C_2 H 0.491280 0.709116 0.625978 0.367 Uiso 1 1 calc R U . . .
C02_2 C 0.4423(5) 0.7717(7) 0.6123(5) 0.254(7) Uiso 1 1 d D U . . .
H02A_2 H 0.427080 0.759559 0.634889 0.305 Uiso 1 1 calc R U . . .
H02B_2 H 0.417931 0.783034 0.587272 0.305 Uiso 1 1 calc R U . . .
C03_2 C 0.4712(7) 0.8238(7) 0.6267(5) 0.307(9) Uiso 1 1 d D U . . .
H03A_2 H 0.458662 0.843120 0.648899 0.368 Uiso 1 1 calc R U . . .
H03B_2 H 0.502097 0.808645 0.640732 0.368 Uiso 1 1 calc R U . . .
C04_2 C 0.4777(6) 0.8675(7) 0.5996(5) 0.255(7) Uiso 1 1 d D U . . .
H04A_2 H 0.446864 0.882690 0.585651 0.306 Uiso 1 1 calc R U . . .
H04B_2 H 0.490205 0.848137 0.577389 0.306 Uiso 1 1 calc R U . . .
C05_2 C 0.5069(6) 0.9200(6) 0.6139(5) 0.240(7) Uiso 1 1 d D U . . .
H05A_2 H 0.534788 0.909009 0.635532 0.289 Uiso 1 1 calc R U . . .
H05B_2 H 0.489742 0.950797 0.625554 0.289 Uiso 1 1 calc R U . . .
C06_2 C 0.5190(6) 0.9411(7) 0.5740(5) 0.299(9) Uiso 1 1 d D U . . .
H06A_2 H 0.538607 0.976339 0.580139 0.359 Uiso 1 1 calc R U . . .
H06B_2 H 0.535475 0.909585 0.562860 0.359 Uiso 1 1 calc R U . . .
H06C_2 H 0.490779 0.951048 0.552959 0.359 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
Rh1 C19 2.183(5) . ?
Rh1 C20 2.185(5) . ?
Rh1 C16 2.193(5) . ?
Rh1 C23 2.240(5) . ?
Rh1 Si3 2.3408(12) . ?
Rh1 Ge1 2.3940(6) . ?
Ge1 N1 1.999(4) . ?
Ge1 N2 2.020(4) . ?
Ge1 C1 2.462(4) . ?
Ge1 Si4 2.4685(13) . ?
Ge1 Si3 2.8379(13) . ?
Si1 Si3 2.2864(18) . ?
Si1 Si4 2.3093(17) . ?
Si1 Si2 2.3723(18) . ?
Si1 Si6 2.3896(17) . ?
Si2 C54 1.912(4) . ?
Si2 C39 1.914(5) . ?
Si2 Cl1 2.0970(18) . ?
Si3 Si6 2.3353(17) . ?
Si3 Si4 2.5881(17) . ?
Si4 Si5 2.3889(17) . ?
Si5 C84 1.930(4) . ?
Si5 C69 1.936(5) . ?
Si5 Si6 2.3620(16) . ?
Si6 C24 1.919(4) . ?
N1 C1 1.314(6) . ?
N1 C2 1.480(7) . ?
N2 C1 1.336(6) . ?
N2 C12 1.489(6) . ?
C1 C6 1.495(6) . ?
C2 C5A 1.517(7) . ?
C2 C3 1.522(6) . ?
C2 C4B 1.526(8) . ?
C2 C4A 1.542(7) . ?
C2 C5B 1.542(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6 C7 1.369(7) . ?
C6 C11 1.383(7) . ?
C7 C8 1.386(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C14 1.528(7) . ?
C12 C13 1.529(7) . ?
C12 C15 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 1.361(7) . ?
C16 C17 1.513(8) . ?
C16 H16 1.0000 . ?
C17 C18 1.531(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.506(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.375(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.490(7) . ?
C20 H20 1.0000 . ?
C21 C22 1.508(8) . ?
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 C25 1.404(6) . ?
C24 C29 1.425(6) . ?
C25 C26 1.402(6) . ?
C25 C30 1.524(7) . ?
C26 C27 1.365(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(7) . ?
C27 C33 1.524(7) . ?
C28 C29 1.400(6) . ?
C28 H28 0.9500 . ?
C29 C36 1.517(6) . ?
C30 C32 1.523(7) . ?
C30 C31 1.526(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 1.468(9) . ?
C33 C35A 1.488(11) . ?
C33 C35B 1.502(9) . ?
C33 H33A 1.0000 . ?
C33 H33B 1.0000 . ?
C34 C35A 1.78(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C37 1.512(7) . ?
C36 C38 1.515(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 C44 1.405(6) . ?
C39 C40 1.427(6) . ?
C40 C41 1.386(6) . ?
C40 C45 1.527(6) . ?
C41 C42 1.368(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C42 C48 1.520(7) . ?
C43 C44 1.392(6) . ?
C43 H43 0.9500 . ?
C44 C51 1.527(6) . ?
C45 C47 1.523(7) . ?
C45 C46 1.538(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.502(8) . ?
C48 C49 1.510(9) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.521(7) . ?
C51 C53 1.532(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.413(7) . ?
C54 C59 1.425(6) . ?
C55 C56 1.408(7) . ?
C55 C60 1.518(7) . ?
C56 C57 1.381(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.371(8) . ?
C57 C63A 1.52(3) . ?
C57 C63B 1.536(19) . ?
C58 C59 1.405(7) . ?
C58 H58 0.9500 . ?
C59 C66 1.516(7) . ?
C60 C62 1.533(7) . ?
C60 C61 1.533(7) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63A C64A 1.508(17) . ?
C63A C65A 1.511(18) . ?
C63A H63A 1.0000 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C63B C64B 1.508(16) . ?
C63B C65B 1.62(2) . ?
C63B H63B 1.0000 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66 C67 1.529(7) . ?
C66 C68 1.545(8) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.411(6) . ?
C69 C74 1.416(6) . ?
C70 C71 1.385(7) . ?
C70 C75 1.526(7) . ?
C71 C72 1.383(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.363(8) . ?
C72 C78 1.539(8) . ?
C73 C74 1.386(7) . ?
C73 H73 0.9500 . ?
C74 C81 1.522(7) . ?
C75 C77 1.512(7) . ?
C75 C76 1.519(7) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.466(11) . ?
C78 C79 1.518(11) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.520(7) . ?
C81 C83 1.523(7) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.407(6) . ?
C84 C85 1.420(6) . ?
C85 C86 1.384(6) . ?
C85 C90 1.523(6) . ?
C86 C87 1.377(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(6) . ?
C87 C96 1.536(7) . ?
C88 C89 1.394(6) . ?
C88 H88 0.9500 . ?
C89 C93 1.527(6) . ?
C90 C91 1.517(6) . ?
C90 C92 1.525(6) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.527(6) . ?
C93 C94 1.541(6) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97B 1.509(10) . ?
C96 C98 1.513(7) . ?
C96 C97A 1.534(8) . ?
C96 H96A 1.0000 . ?
C96 H96B 1.0000 . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
Rh2 C121 2.171(5) . ?
Rh2 C117 2.177(5) . ?
Rh2 C114 2.199(5) . ?
Rh2 C118 2.234(5) . ?
Rh2 Si9 2.3282(13) . ?
Rh2 Ge2 2.3965(6) . ?
Ge2 N3 1.995(4) . ?
Ge2 N4 2.020(4) . ?
Ge2 C99 2.450(4) . ?
Ge2 Si10 2.4657(13) . ?
Ge2 Si9 2.8113(12) . ?
Si7 Si9 2.2870(18) . ?
Si7 Si10 2.3152(17) . ?
Si7 Si8 2.3609(18) . ?
Si7 Si12 2.3692(17) . ?
Si8 C137 1.909(4) . ?
Si8 C152 1.921(4) . ?
Si8 Cl2 2.0978(18) . ?
Si9 Si12 2.3306(17) . ?
Si9 Si10 2.5852(17) . ?
Si10 Si11 2.3985(18) . ?
Si11 C167 1.922(5) . ?
Si11 C182 1.930(5) . ?
Si11 Si12 2.3527(17) . ?
Si12 C122 1.908(4) . ?
N3 C99 1.312(6) . ?
N3 C100 1.475(6) . ?
N4 C99 1.339(6) . ?
N4 C110 1.489(6) . ?
C99 C104 1.501(6) . ?
C100 C1A3 1.470(16) . ?
C100 C1B1 1.509(9) . ?
C100 C102 1.511(6) . ?
C100 C1A1 1.528(8) . ?
C100 C1B3 1.671(19) . ?
C1A1 H1AA 0.9800 . ?
C1A1 H1AB 0.9800 . ?
C1A1 H1AC 0.9800 . ?
C1B1 H1BA 0.9800 . ?
C1B1 H1BB 0.9800 . ?
C1B1 H1BC 0.9800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C1A3 H1AD 0.9800 . ?
C1A3 H1AE 0.9800 . ?
C1A3 H1AF 0.9800 . ?
C1B3 H1BD 0.9800 . ?
C1B3 H1BE 0.9800 . ?
C1B3 H1BF 0.9800 . ?
C104 C109 1.386(7) . ?
C104 C105 1.386(8) . ?
C105 C106 1.368(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.377(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.363(10) . ?
C107 H107 0.9500 . ?
C108 C109 1.404(8) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C112 1.511(7) . ?
C110 C111 1.517(8) . ?
C110 C113 1.525(7) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C121 1.385(7) . ?
C114 C115 1.516(7) . ?
C114 H114 1.0000 . ?
C115 C116 1.527(8) . ?
C115 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C116 C117 1.512(8) . ?
C116 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C117 C118 1.359(8) . ?
C117 H117 1.0000 . ?
C118 C119 1.513(8) . ?
C118 H118 1.0000 . ?
C119 C120 1.532(8) . ?
C119 H11N 0.9900 . ?
C119 H11O 0.9900 . ?
C120 C121 1.490(7) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H121 1.0000 . ?
C122 C127 1.407(6) . ?
C122 C123 1.418(6) . ?
C123 C124 1.390(6) . ?
C123 C128 1.517(6) . ?
C124 C125 1.377(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.373(7) . ?
C125 C131 1.517(6) . ?
C126 C127 1.388(6) . ?
C126 H126 0.9500 . ?
C127 C134 1.539(6) . ?
C128 C130 1.518(7) . ?
C128 C129 1.540(6) . ?
C128 H128 1.0000 . ?
C129 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 C133 1.492(7) . ?
C131 C13A 1.494(10) . ?
C131 C13B 1.502(8) . ?
C131 H31D 1.0000 . ?
C131 H31E 1.0000 . ?
C13A C133 2.06(5) . ?
C13A H13G 0.9800 . ?
C13A H13H 0.9800 . ?
C13A H13I 0.9800 . ?
C13B H13J 0.9800 . ?
C13B H13K 0.9800 . ?
C13B H13L 0.9800 . ?
C133 H13M 0.9800 . ?
C133 H13N 0.9800 . ?
C133 H13O 0.9800 . ?
C134 C135 1.506(7) . ?
C134 C136 1.529(7) . ?
C134 H134 1.0000 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C135 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C136 H13U 0.9800 . ?
C137 C138 1.409(6) . ?
C137 C142 1.421(6) . ?
C138 C139 1.406(6) . ?
C138 C143 1.533(7) . ?
C139 C140 1.377(7) . ?
C139 H139 0.9500 . ?
C140 C141 1.363(7) . ?
C140 C146 1.518(7) . ?
C141 C142 1.389(6) . ?
C141 H141 0.9500 . ?
C142 C149 1.518(6) . ?
C143 C145 1.527(7) . ?
C143 C144 1.550(7) . ?
C143 H143 1.0000 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C146 C14A 1.490(9) . ?
C146 C14D 1.491(8) . ?
C146 C14B 1.516(8) . ?
C146 C14C 1.526(9) . ?
C146 H46D 1.0000 . ?
C146 H46E 1.0000 . ?
C14A H14J 0.9800 . ?
C14A H14K 0.9800 . ?
C14A H14L 0.9800 . ?
C14C H14M 0.9800 . ?
C14C H14N 0.9800 . ?
C14C H14O 0.9800 . ?
C14B H14P 0.9800 . ?
C14B H14Q 0.9800 . ?
C14B H14R 0.9800 . ?
C14D H14S 0.9800 . ?
C14D H14T 0.9800 . ?
C14D H14U 0.9800 . ?
C149 C151 1.539(7) . ?
C149 C150 1.540(7) . ?
C149 H149 1.0000 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C152 C153 1.410(6) . ?
C152 C157 1.418(6) . ?
C153 C154 1.400(6) . ?
C153 C158 1.514(6) . ?
C154 C155 1.366(7) . ?
C154 H154 0.9500 . ?
C155 C156 1.376(7) . ?
C155 C161 1.529(7) . ?
C156 C157 1.395(6) . ?
C156 H156 0.9500 . ?
C157 C164 1.525(6) . ?
C158 C159 1.527(6) . ?
C158 C160 1.531(7) . ?
C158 H158 1.0000 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C1A6 1.478(13) . ?
C161 C163 1.483(8) . ?
C161 C1B6 1.58(6) . ?
C161 H61D 1.0000 . ?
C161 H61E 1.0000 . ?
C1A6 H16D 0.9800 . ?
C1A6 H16E 0.9800 . ?
C1A6 H16F 0.9800 . ?
C1B6 H16G 0.9800 . ?
C1B6 H16H 0.9800 . ?
C1B6 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C163 H16K 0.9800 . ?
C163 H16L 0.9800 . ?
C164 C165 1.530(6) . ?
C164 C166 1.537(7) . ?
C164 H164 1.0000 . ?
C165 H16M 0.9800 . ?
C165 H16N 0.9800 . ?
C165 H16O 0.9800 . ?
C166 H16P 0.9800 . ?
C166 H16Q 0.9800 . ?
C166 H16R 0.9800 . ?
C167 C172 1.425(7) . ?
C167 C168 1.429(7) . ?
C168 C169 1.378(7) . ?
C168 C173 1.517(7) . ?
C169 C170 1.374(8) . ?
C169 H169 0.9500 . ?
C170 C171 1.366(9) . ?
C170 C176 1.527(9) . ?
C171 C172 1.402(7) . ?
C171 H171 0.9500 . ?
C172 C179 1.508(7) . ?
C173 C175 1.523(7) . ?
C173 C174 1.530(7) . ?
C173 H173 1.0000 . ?
C174 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C176 C17B 1.426(11) . ?
C176 C177 1.426(9) . ?
C176 C17A 1.443(9) . ?
C176 H76D 1.0000 . ?
C176 H76E 1.0000 . ?
C177 H17I 0.9800 . ?
C177 H17J 0.9800 . ?
C177 H17K 0.9800 . ?
C17A H17L 0.9800 . ?
C17A H17M 0.9800 . ?
C17A H17N 0.9800 . ?
C17B H17O 0.9800 . ?
C17B H17P 0.9800 . ?
C17B H17Q 0.9800 . ?
C179 C180 1.534(7) . ?
C179 C181 1.543(7) . ?
C179 H179 1.0000 . ?
C180 H18C 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C182 C187 1.411(6) . ?
C182 C183 1.413(6) . ?
C183 C184 1.398(7) . ?
C183 C188 1.523(7) . ?
C184 C185 1.378(7) . ?
C184 H184 0.9500 . ?
C185 C186 1.363(7) . ?
C185 C191 1.525(7) . ?
C186 C187 1.401(7) . ?
C186 H186 0.9500 . ?
C187 C194 1.526(6) . ?
C188 C190 1.540(7) . ?
C188 C189 1.540(7) . ?
C188 H188 1.0000 . ?
C189 H18I 0.9800 . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 C193 1.510(7) . ?
C191 C19B 1.520(9) . ?
C191 C19A 1.524(9) . ?
C191 H91D 1.0000 . ?
C191 H91E 1.0000 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C193 H19J 0.9800 . ?
C193 H19K 0.9800 . ?
C193 H19L 0.9800 . ?
C194 C196 1.535(7) . ?
C194 C195 1.537(7) . ?
C194 H194 1.0000 . ?
C195 H19M 0.9800 . ?
C195 H19N 0.9800 . ?
C195 H19O 0.9800 . ?
C196 H19P 0.9800 . ?
C196 H19Q 0.9800 . ?
C196 H19R 0.9800 . ?
C01_1 C02_1 1.401(11) . ?
C01_1 H01A_1 0.9800 . ?
C01_1 H01B_1 0.9800 . ?
C01_1 H01C_1 0.9800 . ?
C02_1 C03_1 1.394(11) . ?
C02_1 H02A_1 0.9900 . ?
C02_1 H02B_1 0.9900 . ?
C03_1 C04_1 1.432(10) . ?
C03_1 H03A_1 0.9900 . ?
C03_1 H03B_1 0.9900 . ?
C04_1 C05_1 1.400(10) . ?
C04_1 H04A_1 0.9900 . ?
C04_1 H04B_1 0.9900 . ?
C05_1 C06_1 1.453(11) . ?
C05_1 H05A_1 0.9900 . ?
C05_1 H05B_1 0.9900 . ?
C06_1 H06A_1 0.9800 . ?
C06_1 H06B_1 0.9800 . ?
C06_1 H61C_1 0.9800 . ?
C01_2 C02_2 1.455(12) . ?
C01_2 H01A_2 0.9800 . ?
C01_2 H01B_2 0.9800 . ?
C01_2 H01C_2 0.9800 . ?
C02_2 C03_2 1.468(12) . ?
C02_2 H02A_2 0.9900 . ?
C02_2 H02B_2 0.9900 . ?
C03_2 C04_2 1.365(12) . ?
C03_2 H03A_2 0.9900 . ?
C03_2 H03B_2 0.9900 . ?
C04_2 C05_2 1.476(11) . ?
C04_2 H04A_2 0.9900 . ?
C04_2 H04B_2 0.9900 . ?
C05_2 C06_2 1.503(12) . ?
C05_2 H05A_2 0.9900 . ?
C05_2 H05B_2 0.9900 . ?
C06_2 H06A_2 0.9800 . ?
C06_2 H06B_2 0.9800 . ?
C06_2 H06C_2 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
C19 Rh1 C20 36.69(19) . . ?
C19 Rh1 C16 82.0(2) . . ?
C20 Rh1 C16 96.1(2) . . ?
C19 Rh1 C23 88.72(19) . . ?
C20 Rh1 C23 80.82(19) . . ?
C16 Rh1 C23 35.75(19) . . ?
C19 Rh1 Si3 163.06(16) . . ?
C20 Rh1 Si3 157.18(16) . . ?
C16 Rh1 Si3 99.32(14) . . ?
C23 Rh1 Si3 102.29(13) . . ?
C19 Rh1 Ge1 95.18(14) . . ?
C20 Rh1 Ge1 103.05(15) . . ?
C16 Rh1 Ge1 143.65(16) . . ?
C23 Rh1 Ge1 175.92(13) . . ?
Si3 Rh1 Ge1 73.64(3) . . ?
N1 Ge1 N2 65.00(16) . . ?
N1 Ge1 Rh1 127.37(12) . . ?
N2 Ge1 Rh1 119.70(11) . . ?
N1 Ge1 C1 32.16(16) . . ?
N2 Ge1 C1 32.84(15) . . ?
Rh1 Ge1 C1 130.70(12) . . ?
N1 Ge1 Si4 111.42(13) . . ?
N2 Ge1 Si4 117.56(12) . . ?
Rh1 Ge1 Si4 109.77(3) . . ?
C1 Ge1 Si4 119.52(12) . . ?
N1 Ge1 Si3 154.10(12) . . ?
N2 Ge1 Si3 140.51(11) . . ?
Rh1 Ge1 Si3 52.32(3) . . ?
C1 Ge1 Si3 172.59(12) . . ?
Si4 Ge1 Si3 57.88(4) . . ?
Si3 Si1 Si4 68.55(6) . . ?
Si3 Si1 Si2 143.64(8) . . ?
Si4 Si1 Si2 131.27(7) . . ?
Si3 Si1 Si6 59.88(5) . . ?
Si4 Si1 Si6 80.55(6) . . ?
Si2 Si1 Si6 141.30(7) . . ?
C54 Si2 C39 107.6(2) . . ?
C54 Si2 Cl1 113.13(16) . . ?
C39 Si2 Cl1 99.91(15) . . ?
C54 Si2 Si1 110.60(14) . . ?
C39 Si2 Si1 124.69(16) . . ?
Cl1 Si2 Si1 100.12(7) . . ?
Si1 Si3 Si6 62.26(5) . . ?
Si1 Si3 Rh1 128.19(7) . . ?
Si6 Si3 Rh1 169.36(7) . . ?
Si1 Si3 Si4 56.15(5) . . ?
Si6 Si3 Si4 76.01(5) . . ?
Rh1 Si3 Si4 107.51(5) . . ?
Si1 Si3 Ge1 96.77(5) . . ?
Si6 Si3 Ge1 127.25(6) . . ?
Rh1 Si3 Ge1 54.04(3) . . ?
Si4 Si3 Ge1 53.88(4) . . ?
Si1 Si4 Si5 95.88(6) . . ?
Si1 Si4 Ge1 107.27(6) . . ?
Si5 Si4 Ge1 126.36(6) . . ?
Si1 Si4 Si3 55.31(5) . . ?
Si5 Si4 Si3 88.80(6) . . ?
Ge1 Si4 Si3 68.24(4) . . ?
C84 Si5 C69 104.61(19) . . ?
C84 Si5 Si6 124.55(14) . . ?
C69 Si5 Si6 115.59(14) . . ?
C84 Si5 Si4 106.18(13) . . ?
C69 Si5 Si4 126.39(15) . . ?
Si6 Si5 Si4 79.50(6) . . ?
C24 Si6 Si3 131.12(15) . . ?
C24 Si6 Si5 129.28(15) . . ?
Si3 Si6 Si5 95.79(6) . . ?
C24 Si6 Si1 124.17(14) . . ?
Si3 Si6 Si1 57.87(5) . . ?
Si5 Si6 Si1 94.48(6) . . ?
C1 N1 C2 130.3(4) . . ?
C1 N1 Ge1 93.7(3) . . ?
C2 N1 Ge1 134.6(3) . . ?
C1 N2 C12 127.9(4) . . ?
C1 N2 Ge1 92.1(3) . . ?
C12 N2 Ge1 137.3(3) . . ?
N1 C1 N2 109.2(4) . . ?
N1 C1 C6 124.6(5) . . ?
N2 C1 C6 126.2(4) . . ?
N1 C1 Ge1 54.1(2) . . ?
N2 C1 Ge1 55.1(2) . . ?
C6 C1 Ge1 177.8(4) . . ?
N1 C2 C5A 116.8(8) . . ?
N1 C2 C3 105.0(4) . . ?
C5A C2 C3 115.2(9) . . ?
N1 C2 C4B 121.1(15) . . ?
C3 C2 C4B 113.0(14) . . ?
N1 C2 C4A 105.1(9) . . ?
C5A C2 C4A 106.8(9) . . ?
C3 C2 C4A 107.1(9) . . ?
N1 C2 C5B 103.2(13) . . ?
C3 C2 C5B 99.6(12) . . ?
C4B C2 C5B 112.5(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4B H4BA 109.5 . . ?
C2 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C2 C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2 C5B H5BA 109.5 . . ?
C2 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C7 C6 C11 118.3(5) . . ?
C7 C6 C1 119.6(5) . . ?
C11 C6 C1 121.9(5) . . ?
C6 C7 C8 121.7(6) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.0(6) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C12 C14 112.0(4) . . ?
N2 C12 C13 112.3(4) . . ?
C14 C12 C13 109.5(4) . . ?
N2 C12 C15 104.6(4) . . ?
C14 C12 C15 109.4(5) . . ?
C13 C12 C15 108.8(4) . . ?
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 125.3(5) . . ?
C23 C16 Rh1 74.0(3) . . ?
C17 C16 Rh1 107.2(4) . . ?
C23 C16 H16 114.2 . . ?
C17 C16 H16 114.2 . . ?
Rh1 C16 H16 114.2 . . ?
C16 C17 C18 115.2(5) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 114.3(4) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 125.4(5) . . ?
C20 C19 Rh1 71.7(3) . . ?
C18 C19 Rh1 111.5(3) . . ?
C20 C19 H19 113.6 . . ?
C18 C19 H19 113.6 . . ?
Rh1 C19 H19 113.6 . . ?
C19 C20 C21 125.3(5) . . ?
C19 C20 Rh1 71.6(3) . . ?
C21 C20 Rh1 109.4(3) . . ?
C19 C20 H20 114.1 . . ?
C21 C20 H20 114.1 . . ?
Rh1 C20 H20 114.1 . . ?
C20 C21 C22 114.9(5) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 114.4(4) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C16 C23 C22 123.3(5) . . ?
C16 C23 Rh1 70.2(3) . . ?
C22 C23 Rh1 110.1(3) . . ?
C16 C23 H23 114.9 . . ?
C22 C23 H23 114.9 . . ?
Rh1 C23 H23 114.9 . . ?
C25 C24 C29 118.0(4) . . ?
C25 C24 Si6 119.9(3) . . ?
C29 C24 Si6 122.1(3) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 C30 116.7(4) . . ?
C24 C25 C30 123.5(4) . . ?
C27 C26 C25 123.0(5) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 117.3(4) . . ?
C26 C27 C33 119.0(5) . . ?
C28 C27 C33 123.6(5) . . ?
C27 C28 C29 122.6(5) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C24 119.2(4) . . ?
C28 C29 C36 117.3(4) . . ?
C24 C29 C36 123.5(4) . . ?
C32 C30 C25 110.1(4) . . ?
C32 C30 C31 111.4(4) . . ?
C25 C30 C31 112.4(4) . . ?
C32 C30 H30 107.6 . . ?
C25 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
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 C35A 74.1(17) . . ?
C34 C33 C35B 109.5(9) . . ?
C34 C33 C27 114.3(6) . . ?
C35A C33 C27 107.7(13) . . ?
C35B C33 C27 111.3(6) . . ?
C34 C33 H33A 117.6 . . ?
C35A C33 H33A 117.6 . . ?
C27 C33 H33A 117.6 . . ?
C34 C33 H33B 107.1 . . ?
C35B C33 H33B 107.1 . . ?
C27 C33 H33B 107.1 . . ?
C33 C34 C35A 53.5(9) . . ?
C33 C34 H34A 109.5 . . ?
C35A C34 H34A 154.2 . . ?
C33 C34 H34B 109.5 . . ?
C35A C34 H34B 95.4 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C35A C34 H34C 66.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35A C34 52.4(9) . . ?
C33 C35A H35A 109.5 . . ?
C34 C35A H35A 77.9 . . ?
C33 C35A H35B 109.5 . . ?
C34 C35A H35B 82.6 . . ?
H35A C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
C34 C35A H35C 161.6 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37 C36 C38 110.6(4) . . ?
C37 C36 C29 112.7(4) . . ?
C38 C36 C29 111.5(4) . . ?
C37 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C29 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 117.9(4) . . ?
C44 C39 Si2 125.0(3) . . ?
C40 C39 Si2 117.1(3) . . ?
C41 C40 C39 118.8(4) . . ?
C41 C40 C45 116.9(4) . . ?
C39 C40 C45 124.3(4) . . ?
C42 C41 C40 123.7(5) . . ?
C42 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C41 C42 C43 117.1(5) . . ?
C41 C42 C48 121.6(5) . . ?
C43 C42 C48 121.3(5) . . ?
C42 C43 C44 122.4(5) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C39 119.9(4) . . ?
C43 C44 C51 116.6(4) . . ?
C39 C44 C51 123.4(4) . . ?
C47 C45 C40 110.8(4) . . ?
C47 C45 C46 111.2(5) . . ?
C40 C45 C46 111.4(4) . . ?
C47 C45 H45 107.8 . . ?
C40 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 110.9(5) . . ?
C50 C48 C42 111.1(5) . . ?
C49 C48 C42 111.7(5) . . ?
C50 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
C42 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C44 111.0(4) . . ?
C52 C51 C53 109.7(4) . . ?
C44 C51 C53 111.0(4) . . ?
C52 C51 H51 108.4 . . ?
C44 C51 H51 108.4 . . ?
C53 C51 H51 108.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 118.0(4) . . ?
C55 C54 Si2 116.0(3) . . ?
C59 C54 Si2 125.7(4) . . ?
C56 C55 C54 119.9(5) . . ?
C56 C55 C60 117.1(5) . . ?
C54 C55 C60 123.0(4) . . ?
C57 C56 C55 122.3(5) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 117.3(5) . . ?
C58 C57 C63A 114.1(13) . . ?
C56 C57 C63A 128.5(13) . . ?
C58 C57 C63B 126.8(10) . . ?
C56 C57 C63B 115.9(9) . . ?
C57 C58 C59 123.8(5) . . ?
C57 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C58 C59 C54 118.4(5) . . ?
C58 C59 C66 117.2(5) . . ?
C54 C59 C66 124.4(4) . . ?
C55 C60 C62 112.5(4) . . ?
C55 C60 C61 112.2(4) . . ?
C62 C60 C61 110.7(4) . . ?
C55 C60 H60 107.0 . . ?
C62 C60 H60 107.0 . . ?
C61 C60 H60 107.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64A C63A C65A 100(2) . . ?
C64A C63A C57 106.7(19) . . ?
C65A C63A C57 110.0(19) . . ?
C64A C63A H63A 113.0 . . ?
C65A C63A H63A 113.0 . . ?
C57 C63A H63A 113.0 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C64B C63B C57 112.2(13) . . ?
C64B C63B C65B 100.8(14) . . ?
C57 C63B C65B 104.8(12) . . ?
C64B C63B H63B 112.7 . . ?
C57 C63B H63B 112.7 . . ?
C65B C63B H63B 112.7 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C59 C66 C67 112.7(5) . . ?
C59 C66 C68 112.5(5) . . ?
C67 C66 C68 109.0(5) . . ?
C59 C66 H66 107.5 . . ?
C67 C66 H66 107.5 . . ?
C68 C66 H66 107.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 116.8(4) . . ?
C70 C69 Si5 125.3(4) . . ?
C74 C69 Si5 117.9(3) . . ?
C71 C70 C69 119.4(5) . . ?
C71 C70 C75 116.3(4) . . ?
C69 C70 C75 124.3(4) . . ?
C72 C71 C70 123.8(5) . . ?
C72 C71 H71 118.1 . . ?
C70 C71 H71 118.1 . . ?
C73 C72 C71 116.4(5) . . ?
C73 C72 C78 121.4(6) . . ?
C71 C72 C78 122.1(6) . . ?
C72 C73 C74 122.8(5) . . ?
C72 C73 H73 118.6 . . ?
C74 C73 H73 118.6 . . ?
C73 C74 C69 120.6(5) . . ?
C73 C74 C81 115.5(4) . . ?
C69 C74 C81 123.9(4) . . ?
C77 C75 C76 107.9(4) . . ?
C77 C75 C70 113.3(5) . . ?
C76 C75 C70 111.8(4) . . ?
C77 C75 H75 107.9 . . ?
C76 C75 H75 107.9 . . ?
C70 C75 H75 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C79 115.5(8) . . ?
C80 C78 C72 110.8(7) . . ?
C79 C78 C72 110.7(7) . . ?
C80 C78 H78 106.4 . . ?
C79 C78 H78 106.4 . . ?
C72 C78 H78 106.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C74 110.7(4) . . ?
C82 C81 C83 111.2(5) . . ?
C74 C81 C83 113.0(4) . . ?
C82 C81 H81 107.2 . . ?
C74 C81 H81 107.2 . . ?
C83 C81 H81 107.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 117.6(4) . . ?
C89 C84 Si5 126.9(3) . . ?
C85 C84 Si5 115.3(3) . . ?
C86 C85 C84 119.6(4) . . ?
C86 C85 C90 117.8(4) . . ?
C84 C85 C90 122.6(4) . . ?
C87 C86 C85 122.8(4) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
C88 C87 C86 117.7(5) . . ?
C88 C87 C96 121.8(5) . . ?
C86 C87 C96 120.5(5) . . ?
C87 C88 C89 122.0(4) . . ?
C87 C88 H88 119.0 . . ?
C89 C88 H88 119.0 . . ?
C88 C89 C84 120.3(4) . . ?
C88 C89 C93 116.1(4) . . ?
C84 C89 C93 123.6(4) . . ?
C91 C90 C85 112.2(4) . . ?
C91 C90 C92 112.5(4) . . ?
C85 C90 C92 111.3(4) . . ?
C91 C90 H90 106.8 . . ?
C85 C90 H90 106.8 . . ?
C92 C90 H90 106.8 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 C95 112.7(4) . . ?
C89 C93 C94 110.8(4) . . ?
C95 C93 C94 109.8(4) . . ?
C89 C93 H93 107.8 . . ?
C95 C93 H93 107.8 . . ?
C94 C93 H93 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97B C96 C98 123.2(19) . . ?
C98 C96 C97A 107.3(7) . . ?
C97B C96 C87 117.9(18) . . ?
C98 C96 C87 113.5(5) . . ?
C97A C96 C87 108.2(6) . . ?
C98 C96 H96A 109.2 . . ?
C97A C96 H96A 109.2 . . ?
C87 C96 H96A 109.2 . . ?
C97B C96 H96B 97.8 . . ?
C98 C96 H96B 97.8 . . ?
C87 C96 H96B 97.8 . . ?
C96 C97A H97A 109.5 . . ?
C96 C97A H97B 109.5 . . ?
H97A C97A H97B 109.5 . . ?
C96 C97A H97C 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
C96 C97B H97D 109.5 . . ?
C96 C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C96 C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C121 Rh2 C117 96.7(2) . . ?
C121 Rh2 C114 36.95(19) . . ?
C117 Rh2 C114 82.2(2) . . ?
C121 Rh2 C118 80.7(2) . . ?
C117 Rh2 C118 35.9(2) . . ?
C114 Rh2 C118 88.29(19) . . ?
C121 Rh2 Si9 157.17(16) . . ?
C117 Rh2 Si9 98.67(15) . . ?
C114 Rh2 Si9 163.04(15) . . ?
C118 Rh2 Si9 102.37(13) . . ?
C121 Rh2 Ge2 104.43(15) . . ?
C117 Rh2 Ge2 141.54(18) . . ?
C114 Rh2 Ge2 95.70(14) . . ?
C118 Rh2 Ge2 174.89(14) . . ?
Si9 Rh2 Ge2 73.01(3) . . ?
N3 Ge2 N4 65.42(15) . . ?
N3 Ge2 Rh2 127.30(12) . . ?
N4 Ge2 Rh2 120.74(11) . . ?
N3 Ge2 C99 32.31(16) . . ?
N4 Ge2 C99 33.11(15) . . ?
Rh2 Ge2 C99 131.58(12) . . ?
N3 Ge2 Si10 111.77(12) . . ?
N4 Ge2 Si10 115.27(12) . . ?
Rh2 Ge2 Si10 110.04(3) . . ?
C99 Ge2 Si10 118.34(12) . . ?
N3 Ge2 Si9 155.76(12) . . ?
N4 Ge2 Si9 138.24(12) . . ?
Rh2 Ge2 Si9 52.38(3) . . ?
C99 Ge2 Si9 170.50(13) . . ?
Si10 Ge2 Si9 58.23(4) . . ?
Si9 Si7 Si10 68.35(6) . . ?
Si9 Si7 Si8 145.27(8) . . ?
Si10 Si7 Si8 132.04(7) . . ?
Si9 Si7 Si12 60.04(5) . . ?
Si10 Si7 Si12 80.77(6) . . ?
Si8 Si7 Si12 139.15(7) . . ?
C137 Si8 C152 109.0(2) . . ?
C137 Si8 Cl2 112.72(15) . . ?
C152 Si8 Cl2 99.55(15) . . ?
C137 Si8 Si7 109.77(14) . . ?
C152 Si8 Si7 125.25(15) . . ?
Cl2 Si8 Si7 99.54(7) . . ?
Si7 Si9 Rh2 127.35(7) . . ?
Si7 Si9 Si12 61.73(5) . . ?
Rh2 Si9 Si12 170.91(7) . . ?
Si7 Si9 Si10 56.34(5) . . ?
Rh2 Si9 Si10 108.24(5) . . ?
Si12 Si9 Si10 76.07(5) . . ?
Si7 Si9 Ge2 97.00(5) . . ?
Rh2 Si9 Ge2 54.61(3) . . ?
Si12 Si9 Ge2 127.86(6) . . ?
Si10 Si9 Ge2 54.18(4) . . ?
Si7 Si10 Si11 95.33(6) . . ?
Si7 Si10 Ge2 106.60(6) . . ?
Si11 Si10 Ge2 126.41(6) . . ?
Si7 Si10 Si9 55.31(5) . . ?
Si11 Si10 Si9 88.27(6) . . ?
Ge2 Si10 Si9 67.59(4) . . ?
C167 Si11 C182 104.3(2) . . ?
C167 Si11 Si12 114.33(15) . . ?
C182 Si11 Si12 124.47(15) . . ?
C167 Si11 Si10 125.43(16) . . ?
C182 Si11 Si10 109.18(15) . . ?
Si12 Si11 Si10 79.41(6) . . ?
C122 Si12 Si9 131.52(15) . . ?
C122 Si12 Si11 128.09(15) . . ?
Si9 Si12 Si11 95.73(6) . . ?
C122 Si12 Si7 125.28(15) . . ?
Si9 Si12 Si7 58.23(5) . . ?
Si11 Si12 Si7 95.12(6) . . ?
C99 N3 C100 130.4(4) . . ?
C99 N3 Ge2 93.3(3) . . ?
C100 N3 Ge2 135.0(3) . . ?
C99 N4 C110 129.6(4) . . ?
C99 N4 Ge2 91.4(3) . . ?
C110 N4 Ge2 135.4(3) . . ?
N3 C99 N4 109.9(4) . . ?
N3 C99 C104 126.3(5) . . ?
N4 C99 C104 123.7(5) . . ?
N3 C99 Ge2 54.4(2) . . ?
N4 C99 Ge2 55.5(2) . . ?
C104 C99 Ge2 177.5(4) . . ?
C1A3 C100 N3 117.2(9) . . ?
N3 C100 C1B1 124.4(16) . . ?
C1A3 C100 C102 116.4(9) . . ?
N3 C100 C102 105.6(4) . . ?
C1B1 C100 C102 114.4(14) . . ?
C1A3 C100 C1A1 102.1(14) . . ?
N3 C100 C1A1 106.6(8) . . ?
C102 C100 C1A1 108.3(7) . . ?
N3 C100 C1B3 103.4(8) . . ?
C1B1 C100 C1B3 106(2) . . ?
C102 C100 C1B3 99.5(9) . . ?
C100 C1A1 H1AA 109.5 . . ?
C100 C1A1 H1AB 109.5 . . ?
H1AA C1A1 H1AB 109.5 . . ?
C100 C1A1 H1AC 109.5 . . ?
H1AA C1A1 H1AC 109.5 . . ?
H1AB C1A1 H1AC 109.5 . . ?
C100 C1B1 H1BA 109.5 . . ?
C100 C1B1 H1BB 109.5 . . ?
H1BA C1B1 H1BB 109.5 . . ?
C100 C1B1 H1BC 109.5 . . ?
H1BA C1B1 H1BC 109.5 . . ?
H1BB C1B1 H1BC 109.5 . . ?
C100 C102 H10A 109.5 . . ?
C100 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C100 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C100 C1A3 H1AD 109.5 . . ?
C100 C1A3 H1AE 109.5 . . ?
H1AD C1A3 H1AE 109.5 . . ?
C100 C1A3 H1AF 109.5 . . ?
H1AD C1A3 H1AF 109.5 . . ?
H1AE C1A3 H1AF 109.5 . . ?
C100 C1B3 H1BD 109.5 . . ?
C100 C1B3 H1BE 109.5 . . ?
H1BD C1B3 H1BE 109.5 . . ?
C100 C1B3 H1BF 109.5 . . ?
H1BD C1B3 H1BF 109.5 . . ?
H1BE C1B3 H1BF 109.5 . . ?
C109 C104 C105 118.0(5) . . ?
C109 C104 C99 121.9(5) . . ?
C105 C104 C99 120.1(5) . . ?
C106 C105 C104 122.0(6) . . ?
C106 C105 H105 119.0 . . ?
C104 C105 H105 119.0 . . ?
C105 C106 C107 119.5(7) . . ?
C105 C106 H106 120.3 . . ?
C107 C106 H106 120.3 . . ?
C108 C107 C106 120.6(6) . . ?
C108 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C107 C108 C109 119.8(7) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C104 C109 C108 120.2(7) . . ?
C104 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
N4 C110 C112 104.5(4) . . ?
N4 C110 C111 112.2(4) . . ?
C112 C110 C111 109.2(5) . . ?
N4 C110 C113 112.0(4) . . ?
C112 C110 C113 109.3(5) . . ?
C111 C110 C113 109.5(5) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C121 C114 C115 124.9(5) . . ?
C121 C114 Rh2 70.4(3) . . ?
C115 C114 Rh2 110.2(3) . . ?
C121 C114 H114 114.3 . . ?
C115 C114 H114 114.3 . . ?
Rh2 C114 H114 114.3 . . ?
C114 C115 C116 114.5(4) . . ?
C114 C115 H11J 108.6 . . ?
C116 C115 H11J 108.6 . . ?
C114 C115 H11K 108.6 . . ?
C116 C115 H11K 108.6 . . ?
H11J C115 H11K 107.6 . . ?
C117 C116 C115 114.1(5) . . ?
C117 C116 H11L 108.7 . . ?
C115 C116 H11L 108.7 . . ?
C117 C116 H11M 108.7 . . ?
C115 C116 H11M 108.7 . . ?
H11L C116 H11M 107.6 . . ?
C118 C117 C116 125.4(5) . . ?
C118 C117 Rh2 74.3(3) . . ?
C116 C117 Rh2 107.3(3) . . ?
C118 C117 H117 114.0 . . ?
C116 C117 H117 114.0 . . ?
Rh2 C117 H117 114.0 . . ?
C117 C118 C119 124.4(5) . . ?
C117 C118 Rh2 69.8(3) . . ?
C119 C118 Rh2 110.6(3) . . ?
C117 C118 H118 114.5 . . ?
C119 C118 H118 114.5 . . ?
Rh2 C118 H118 114.5 . . ?
C118 C119 C120 113.4(5) . . ?
C118 C119 H11N 108.9 . . ?
C120 C119 H11N 108.9 . . ?
C118 C119 H11O 108.9 . . ?
C120 C119 H11O 108.9 . . ?
H11N C119 H11O 107.7 . . ?
C121 C120 C119 113.4(5) . . ?
C121 C120 H12A 108.9 . . ?
C119 C120 H12A 108.9 . . ?
C121 C120 H12B 108.9 . . ?
C119 C120 H12B 108.9 . . ?
H12A C120 H12B 107.7 . . ?
C114 C121 C120 126.1(5) . . ?
C114 C121 Rh2 72.6(3) . . ?
C120 C121 Rh2 109.6(3) . . ?
C114 C121 H121 113.6 . . ?
C120 C121 H121 113.6 . . ?
Rh2 C121 H121 113.6 . . ?
C127 C122 C123 118.0(4) . . ?
C127 C122 Si12 120.7(3) . . ?
C123 C122 Si12 121.3(3) . . ?
C124 C123 C122 119.0(4) . . ?
C124 C123 C128 118.2(4) . . ?
C122 C123 C128 122.7(4) . . ?
C125 C124 C123 123.0(4) . . ?
C125 C124 H124 118.5 . . ?
C123 C124 H124 118.5 . . ?
C126 C125 C124 117.5(4) . . ?
C126 C125 C131 123.8(5) . . ?
C124 C125 C131 118.6(4) . . ?
C125 C126 C127 122.4(4) . . ?
C125 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C126 C127 C122 120.1(4) . . ?
C126 C127 C134 117.0(4) . . ?
C122 C127 C134 122.9(4) . . ?
C123 C128 C130 111.9(4) . . ?
C123 C128 C129 112.1(4) . . ?
C130 C128 C129 109.9(4) . . ?
C123 C128 H128 107.6 . . ?
C130 C128 H128 107.6 . . ?
C129 C128 H128 107.6 . . ?
C128 C129 H12C 109.5 . . ?
C128 C129 H12D 109.5 . . ?
H12C C129 H12D 109.5 . . ?
C128 C129 H12E 109.5 . . ?
H12C C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C128 C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C128 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C133 C131 C13A 87(2) . . ?
C133 C131 C13B 116.1(8) . . ?
C133 C131 C125 114.1(5) . . ?
C13A C131 C125 108.4(16) . . ?
C13B C131 C125 110.2(5) . . ?
C133 C131 H31D 114.7 . . ?
C13A C131 H31D 114.6 . . ?
C125 C131 H31D 114.7 . . ?
C133 C131 H31E 105.1 . . ?
C13B C131 H31E 105.1 . . ?
C125 C131 H31E 105.1 . . ?
C131 C13A C133 46.4(13) . . ?
C131 C13A H13G 109.3 . . ?
C133 C13A H13G 72.3 . . ?
C131 C13A H13H 109.5 . . ?
C133 C13A H13H 97.3 . . ?
H13G C13A H13H 109.5 . . ?
C131 C13A H13I 109.5 . . ?
C133 C13A H13I 150.0 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C131 C13B H13J 109.4 . . ?
C131 C13B H13K 109.5 . . ?
H13J C13B H13K 109.5 . . ?
C131 C13B H13L 109.5 . . ?
H13J C13B H13L 109.5 . . ?
H13K C13B H13L 109.5 . . ?
C131 C133 C13A 46.4(13) . . ?
C131 C133 H13M 109.5 . . ?
C13A C133 H13M 151.0 . . ?
C131 C133 H13N 109.5 . . ?
C13A C133 H13N 95.9 . . ?
H13M C133 H13N 109.5 . . ?
C131 C133 H13O 109.5 . . ?
C13A C133 H13O 73.3 . . ?
H13M C133 H13O 109.5 . . ?
H13N C133 H13O 109.5 . . ?
C135 C134 C136 110.4(4) . . ?
C135 C134 C127 110.4(4) . . ?
C136 C134 C127 113.5(4) . . ?
C135 C134 H134 107.4 . . ?
C136 C134 H134 107.4 . . ?
C127 C134 H134 107.4 . . ?
C134 C135 H13P 109.5 . . ?
C134 C135 H13Q 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
C134 C135 H13R 109.5 . . ?
H13P C135 H13R 109.5 . . ?
H13Q C135 H13R 109.5 . . ?
C134 C136 H13S 109.5 . . ?
C134 C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
C134 C136 H13U 109.5 . . ?
H13S C136 H13U 109.5 . . ?
H13T C136 H13U 109.5 . . ?
C138 C137 C142 117.2(4) . . ?
C138 C137 Si8 126.4(4) . . ?
C142 C137 Si8 116.1(3) . . ?
C139 C138 C137 119.3(5) . . ?
C139 C138 C143 116.9(4) . . ?
C137 C138 C143 123.9(4) . . ?
C140 C139 C138 122.7(5) . . ?
C140 C139 H139 118.7 . . ?
C138 C139 H139 118.7 . . ?
C141 C140 C139 117.5(5) . . ?
C141 C140 C146 121.0(5) . . ?
C139 C140 C146 121.5(5) . . ?
C140 C141 C142 122.6(5) . . ?
C140 C141 H141 118.7 . . ?
C142 C141 H141 118.7 . . ?
C141 C142 C137 120.2(4) . . ?
C141 C142 C149 117.3(4) . . ?
C137 C142 C149 122.4(4) . . ?
C145 C143 C138 111.9(4) . . ?
C145 C143 C144 109.1(4) . . ?
C138 C143 C144 111.6(4) . . ?
C145 C143 H143 108.0 . . ?
C138 C143 H143 108.0 . . ?
C144 C143 H143 108.0 . . ?
C143 C144 H14D 109.5 . . ?
C143 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C143 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C143 C145 H14G 109.5 . . ?
C143 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C143 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C14D C146 C14B 110.3(8) . . ?
C14A C146 C140 119.8(9) . . ?
C14D C146 C140 111.9(6) . . ?
C14B C146 C140 110.6(6) . . ?
C14A C146 C14C 99.3(12) . . ?
C140 C146 C14C 106.2(8) . . ?
C14A C146 H46D 110.2 . . ?
C140 C146 H46D 110.2 . . ?
C14C C146 H46D 110.2 . . ?
C14D C146 H46E 107.9 . . ?
C14B C146 H46E 107.9 . . ?
C140 C146 H46E 107.9 . . ?
C146 C14A H14J 109.5 . . ?
C146 C14A H14K 109.5 . . ?
H14J C14A H14K 109.5 . . ?
C146 C14A H14L 109.5 . . ?
H14J C14A H14L 109.5 . . ?
H14K C14A H14L 109.5 . . ?
C146 C14C H14M 109.5 . . ?
C146 C14C H14N 109.5 . . ?
H14M C14C H14N 109.5 . . ?
C146 C14C H14O 109.5 . . ?
H14M C14C H14O 109.5 . . ?
H14N C14C H14O 109.5 . . ?
C146 C14B H14P 109.5 . . ?
C146 C14B H14Q 109.5 . . ?
H14P C14B H14Q 109.5 . . ?
C146 C14B H14R 109.5 . . ?
H14P C14B H14R 109.5 . . ?
H14Q C14B H14R 109.5 . . ?
C146 C14D H14S 109.5 . . ?
C146 C14D H14T 109.5 . . ?
H14S C14D H14T 109.5 . . ?
C146 C14D H14U 109.5 . . ?
H14S C14D H14U 109.5 . . ?
H14T C14D H14U 109.5 . . ?
C142 C149 C151 112.7(4) . . ?
C142 C149 C150 111.1(4) . . ?
C151 C149 C150 110.8(4) . . ?
C142 C149 H149 107.3 . . ?
C151 C149 H149 107.3 . . ?
C150 C149 H149 107.3 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C149 C151 H15G 109.5 . . ?
C149 C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
C149 C151 H15I 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C153 C152 C157 118.2(4) . . ?
C153 C152 Si8 125.1(3) . . ?
C157 C152 Si8 116.7(3) . . ?
C154 C153 C152 118.9(4) . . ?
C154 C153 C158 116.2(4) . . ?
C152 C153 C158 124.8(4) . . ?
C155 C154 C153 123.5(5) . . ?
C155 C154 H154 118.2 . . ?
C153 C154 H154 118.2 . . ?
C154 C155 C156 117.1(4) . . ?
C154 C155 C161 121.6(5) . . ?
C156 C155 C161 121.3(5) . . ?
C155 C156 C157 123.0(5) . . ?
C155 C156 H156 118.5 . . ?
C157 C156 H156 118.5 . . ?
C156 C157 C152 119.3(4) . . ?
C156 C157 C164 115.8(4) . . ?
C152 C157 C164 124.9(4) . . ?
C153 C158 C159 112.4(4) . . ?
C153 C158 C160 111.6(4) . . ?
C159 C158 C160 109.5(4) . . ?
C153 C158 H158 107.7 . . ?
C159 C158 H158 107.7 . . ?
C160 C158 H158 107.7 . . ?
C158 C159 H15J 109.5 . . ?
C158 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C158 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C158 C160 H16A 109.5 . . ?
C158 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C158 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C1A6 C161 C163 113.8(17) . . ?
C1A6 C161 C155 114.2(15) . . ?
C163 C161 C155 112.2(5) . . ?
C163 C161 C1B6 102(4) . . ?
C155 C161 C1B6 107(3) . . ?
C1A6 C161 H61D 105.2 . . ?
C163 C161 H61D 105.2 . . ?
C155 C161 H61D 105.2 . . ?
C1A6 C161 H61E 105.2 . . ?
C163 C161 H61E 105.2 . . ?
C155 C161 H61E 105.2 . . ?
H61D C161 H61E 0.0 . . ?
C161 C1A6 H16D 109.5 . . ?
C161 C1A6 H16E 109.5 . . ?
H16D C1A6 H16E 109.5 . . ?
C161 C1A6 H16F 109.5 . . ?
H16D C1A6 H16F 109.5 . . ?
H16E C1A6 H16F 109.5 . . ?
C161 C1B6 H16G 109.5 . . ?
C161 C1B6 H16H 109.5 . . ?
H16G C1B6 H16H 109.5 . . ?
C161 C1B6 H16I 109.5 . . ?
H16G C1B6 H16I 109.5 . . ?
H16H C1B6 H16I 109.5 . . ?
C161 C163 H16J 109.5 . . ?
C161 C163 H16K 109.5 . . ?
H16J C163 H16K 109.5 . . ?
C161 C163 H16L 109.5 . . ?
H16J C163 H16L 109.5 . . ?
H16K C163 H16L 109.5 . . ?
C157 C164 C165 110.8(4) . . ?
C157 C164 C166 112.1(4) . . ?
C165 C164 C166 111.3(4) . . ?
C157 C164 H164 107.4 . . ?
C165 C164 H164 107.4 . . ?
C166 C164 H164 107.4 . . ?
C164 C165 H16M 109.5 . . ?
C164 C165 H16N 109.5 . . ?
H16M C165 H16N 109.5 . . ?
C164 C165 H16O 109.5 . . ?
H16M C165 H16O 109.5 . . ?
H16N C165 H16O 109.5 . . ?
C164 C166 H16P 109.5 . . ?
C164 C166 H16Q 109.5 . . ?
H16P C166 H16Q 109.5 . . ?
C164 C166 H16R 109.5 . . ?
H16P C166 H16R 109.5 . . ?
H16Q C166 H16R 109.5 . . ?
C172 C167 C168 116.6(5) . . ?
C172 C167 Si11 117.6(4) . . ?
C168 C167 Si11 125.8(4) . . ?
C169 C168 C167 120.1(5) . . ?
C169 C168 C173 116.5(5) . . ?
C167 C168 C173 123.4(4) . . ?
C170 C169 C168 123.2(6) . . ?
C170 C169 H169 118.4 . . ?
C168 C169 H169 118.4 . . ?
C171 C170 C169 117.4(6) . . ?
C171 C170 C176 120.3(7) . . ?
C169 C170 C176 122.2(7) . . ?
C170 C171 C172 122.9(6) . . ?
C170 C171 H171 118.6 . . ?
C172 C171 H171 118.6 . . ?
C171 C172 C167 119.6(5) . . ?
C171 C172 C179 116.9(5) . . ?
C167 C172 C179 123.4(5) . . ?
C168 C173 C175 113.8(5) . . ?
C168 C173 C174 112.1(4) . . ?
C175 C173 C174 107.8(4) . . ?
C168 C173 H173 107.6 . . ?
C175 C173 H173 107.6 . . ?
C174 C173 H173 107.6 . . ?
C173 C174 H17C 109.5 . . ?
C173 C174 H17D 109.5 . . ?
H17C C174 H17D 109.5 . . ?
C173 C174 H17E 109.5 . . ?
H17C C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C173 C175 H17F 109.5 . . ?
C173 C175 H17G 109.5 . . ?
H17F C175 H17G 109.5 . . ?
C173 C175 H17H 109.5 . . ?
H17F C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C17B C176 C177 103(2) . . ?
C177 C176 C17A 125.3(9) . . ?
C17B C176 C170 125(2) . . ?
C177 C176 C170 113.3(8) . . ?
C17A C176 C170 111.4(8) . . ?
C177 C176 H76D 100.6 . . ?
C17A C176 H76D 100.6 . . ?
C170 C176 H76D 100.6 . . ?
C17B C176 H76E 104.4 . . ?
C177 C176 H76E 104.4 . . ?
C170 C176 H76E 104.4 . . ?
C176 C177 H17I 109.5 . . ?
C176 C177 H17J 109.5 . . ?
H17I C177 H17J 109.5 . . ?
C176 C177 H17K 109.5 . . ?
H17I C177 H17K 109.5 . . ?
H17J C177 H17K 109.5 . . ?
C176 C17A H17L 109.5 . . ?
C176 C17A H17M 109.5 . . ?
H17L C17A H17M 109.5 . . ?
C176 C17A H17N 109.5 . . ?
H17L C17A H17N 109.5 . . ?
H17M C17A H17N 109.5 . . ?
C176 C17B H17O 109.5 . . ?
C176 C17B H17P 109.5 . . ?
H17O C17B H17P 109.5 . . ?
C176 C17B H17Q 109.5 . . ?
H17O C17B H17Q 109.5 . . ?
H17P C17B H17Q 109.5 . . ?
C172 C179 C180 112.4(5) . . ?
C172 C179 C181 111.1(5) . . ?
C180 C179 C181 110.3(4) . . ?
C172 C179 H179 107.6 . . ?
C180 C179 H179 107.6 . . ?
C181 C179 H179 107.6 . . ?
C179 C180 H18C 109.5 . . ?
C179 C180 H18D 109.5 . . ?
H18C C180 H18D 109.5 . . ?
C179 C180 H18E 109.5 . . ?
H18C C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C179 C181 H18F 109.5 . . ?
C179 C181 H18G 109.5 . . ?
H18F C181 H18G 109.5 . . ?
C179 C181 H18H 109.5 . . ?
H18F C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
C187 C182 C183 116.9(4) . . ?
C187 C182 Si11 127.6(3) . . ?
C183 C182 Si11 115.4(3) . . ?
C184 C183 C182 120.9(5) . . ?
C184 C183 C188 116.8(4) . . ?
C182 C183 C188 122.3(4) . . ?
C185 C184 C183 121.6(5) . . ?
C185 C184 H184 119.2 . . ?
C183 C184 H184 119.2 . . ?
C186 C185 C184 117.6(5) . . ?
C186 C185 C191 120.8(5) . . ?
C184 C185 C191 121.6(5) . . ?
C185 C186 C187 123.3(5) . . ?
C185 C186 H186 118.4 . . ?
C187 C186 H186 118.4 . . ?
C186 C187 C182 119.6(4) . . ?
C186 C187 C194 117.0(4) . . ?
C182 C187 C194 123.4(4) . . ?
C183 C188 C190 111.4(4) . . ?
C183 C188 C189 112.3(4) . . ?
C190 C188 C189 111.4(4) . . ?
C183 C188 H188 107.2 . . ?
C190 C188 H188 107.2 . . ?
C189 C188 H188 107.2 . . ?
C188 C189 H18I 109.5 . . ?
C188 C189 H18J 109.5 . . ?
H18I C189 H18J 109.5 . . ?
C188 C189 H18K 109.5 . . ?
H18I C189 H18K 109.5 . . ?
H18J C189 H18K 109.5 . . ?
C188 C190 H19A 109.5 . . ?
C188 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C188 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C193 C191 C19B 100.4(18) . . ?
C193 C191 C19A 123.6(15) . . ?
C193 C191 C185 112.6(5) . . ?
C19B C191 C185 113.5(12) . . ?
C19A C191 C185 106.5(11) . . ?
C193 C191 H91D 104.0 . . ?
C19A C191 H91D 104.0 . . ?
C185 C191 H91D 104.0 . . ?
C193 C191 H91E 110.0 . . ?
C19B C191 H91E 110.0 . . ?
C185 C191 H91E 110.0 . . ?
C191 C19A H19D 109.5 . . ?
C191 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C191 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C191 C19B H19G 109.5 . . ?
C191 C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C191 C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C191 C193 H19J 109.5 . . ?
C191 C193 H19K 109.5 . . ?
H19J C193 H19K 109.5 . . ?
C191 C193 H19L 109.5 . . ?
H19J C193 H19L 109.5 . . ?
H19K C193 H19L 109.5 . . ?
C187 C194 C196 110.8(4) . . ?
C187 C194 C195 113.3(4) . . ?
C196 C194 C195 109.4(4) . . ?
C187 C194 H194 107.7 . . ?
C196 C194 H194 107.7 . . ?
C195 C194 H194 107.7 . . ?
C194 C195 H19M 109.5 . . ?
C194 C195 H19N 109.5 . . ?
H19M C195 H19N 109.5 . . ?
C194 C195 H19O 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
C194 C196 H19P 109.5 . . ?
C194 C196 H19Q 109.5 . . ?
H19P C196 H19Q 109.5 . . ?
C194 C196 H19R 109.5 . . ?
H19P C196 H19R 109.5 . . ?
H19Q C196 H19R 109.5 . . ?
C02_1 C01_1 H01A_1 109.5 . . ?
C02_1 C01_1 H01B_1 109.5 . . ?
H01A_1 C01_1 H01B_1 109.5 . . ?
C02_1 C01_1 H01C_1 109.5 . . ?
H01A_1 C01_1 H01C_1 109.5 . . ?
H01B_1 C01_1 H01C_1 109.5 . . ?
C03_1 C02_1 C01_1 120.0(13) . . ?
C03_1 C02_1 H02A_1 107.3 . . ?
C01_1 C02_1 H02A_1 107.3 . . ?
C03_1 C02_1 H02B_1 107.3 . . ?
C01_1 C02_1 H02B_1 107.3 . . ?
H02A_1 C02_1 H02B_1 106.9 . . ?
C02_1 C03_1 C04_1 114.7(12) . . ?
C02_1 C03_1 H03A_1 108.6 . . ?
C04_1 C03_1 H03A_1 108.6 . . ?
C02_1 C03_1 H03B_1 108.6 . . ?
C04_1 C03_1 H03B_1 108.6 . . ?
H03A_1 C03_1 H03B_1 107.6 . . ?
C05_1 C04_1 C03_1 122.4(11) . . ?
C05_1 C04_1 H04A_1 106.7 . . ?
C03_1 C04_1 H04A_1 106.7 . . ?
C05_1 C04_1 H04B_1 106.7 . . ?
C03_1 C04_1 H04B_1 106.7 . . ?
H04A_1 C04_1 H04B_1 106.6 . . ?
C04_1 C05_1 C06_1 117.6(12) . . ?
C04_1 C05_1 H05A_1 107.9 . . ?
C06_1 C05_1 H05A_1 107.9 . . ?
C04_1 C05_1 H05B_1 107.9 . . ?
C06_1 C05_1 H05B_1 107.9 . . ?
H05A_1 C05_1 H05B_1 107.2 . . ?
C05_1 C06_1 H06A_1 109.5 . . ?
C05_1 C06_1 H06B_1 109.5 . . ?
H06A_1 C06_1 H06B_1 109.5 . . ?
C05_1 C06_1 H61C_1 109.5 . . ?
H06A_1 C06_1 H61C_1 109.5 . . ?
H06B_1 C06_1 H61C_1 109.5 . . ?
C02_2 C01_2 H01A_2 109.5 . . ?
C02_2 C01_2 H01B_2 109.5 . . ?
H01A_2 C01_2 H01B_2 109.5 . . ?
C02_2 C01_2 H01C_2 109.5 . . ?
H01A_2 C01_2 H01C_2 109.5 . . ?
H01B_2 C01_2 H01C_2 109.5 . . ?
C01_2 C02_2 C03_2 113.7(14) . . ?
C01_2 C02_2 H02A_2 108.8 . . ?
C03_2 C02_2 H02A_2 108.8 . . ?
C01_2 C02_2 H02B_2 108.8 . . ?
C03_2 C02_2 H02B_2 108.8 . . ?
H02A_2 C02_2 H02B_2 107.7 . . ?
C04_2 C03_2 C02_2 122.2(16) . . ?
C04_2 C03_2 H03A_2 106.8 . . ?
C02_2 C03_2 H03A_2 106.8 . . ?
C04_2 C03_2 H03B_2 106.8 . . ?
C02_2 C03_2 H03B_2 106.8 . . ?
H03A_2 C03_2 H03B_2 106.6 . . ?
C03_2 C04_2 C05_2 122.6(15) . . ?
C03_2 C04_2 H04A_2 106.7 . . ?
C05_2 C04_2 H04A_2 106.7 . . ?
C03_2 C04_2 H04B_2 106.7 . . ?
C05_2 C04_2 H04B_2 106.7 . . ?
H04A_2 C04_2 H04B_2 106.6 . . ?
C04_2 C05_2 C06_2 103.1(12) . . ?
C04_2 C05_2 H05A_2 111.1 . . ?
C06_2 C05_2 H05A_2 111.1 . . ?
C04_2 C05_2 H05B_2 111.1 . . ?
C06_2 C05_2 H05B_2 111.1 . . ?
H05A_2 C05_2 H05B_2 109.1 . . ?
C05_2 C06_2 H06A_2 109.5 . . ?
C05_2 C06_2 H06B_2 109.5 . . ?
H06A_2 C06_2 H06B_2 109.5 . . ?
C05_2 C06_2 H06C_2 109.5 . . ?
H06A_2 C06_2 H06C_2 109.5 . . ?
H06B_2 C06_2 H06C_2 109.5 . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 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_sh3966
_database_code_depnum_ccdc_archive 'CCDC 2000912'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H150 Cl Ge Ir N2 Si6, 0.5(C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ge Ir N2 Si6'
_chemical_formula_weight         1868.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7711(4)
_cell_length_b                   31.3736(8)
_cell_length_c                   21.3327(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.081(2)
_cell_angle_gamma                90
_cell_volume                     10142.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.70

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             3948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.284
_exptl_absorpt_coefficient_mu    1.748
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.7454
_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      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            237683
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.187
_diffrn_reflns_theta_max         26.801
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21643
_reflns_number_gt                18717
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0199P)²+14.2636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21643
_refine_ls_number_parameters     1147
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.006
_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
Ir Ir 0.49129(2) 0.66724(2) 0.07937(2) 0.02125(3) Uani 1 1 d . . . . .
Ge Ge 0.56311(2) 0.70991(2) 0.17304(2) 0.01985(6) Uani 1 1 d . . . . .
Si1 Si 0.66626(5) 0.60049(2) 0.22556(4) 0.01866(15) Uani 1 1 d . . . . .
Si2 Si 0.80270(5) 0.57865(2) 0.21144(4) 0.01855(15) Uani 1 1 d . . . . .
Si3 Si 0.52591(5) 0.62097(2) 0.16963(4) 0.02051(15) Uani 1 1 d . . . . .
Si4 Si 0.62459(5) 0.66279(2) 0.26575(3) 0.01797(14) Uani 1 1 d . . . . .
Si5 Si 0.55116(4) 0.62853(2) 0.33606(3) 0.01665(14) Uani 1 1 d . . . . .
Si6 Si 0.54340(4) 0.57419(2) 0.25765(3) 0.01658(14) Uani 1 1 d . . . . .
Cl1 Cl 0.86944(5) 0.55994(2) 0.30660(3) 0.02795(15) Uani 1 1 d . . . . .
N2 N 0.63076(16) 0.76352(7) 0.17197(12) 0.0269(5) Uani 1 1 d . . . . .
N1 N 0.50310(16) 0.76309(7) 0.19074(12) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.5682(2) 0.78771(9) 0.18388(14) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.4128(2) 0.77543(10) 0.19255(15) 0.0319(7) Uani 1 1 d . . . . .
C3 C 0.4147(2) 0.80440(12) 0.25034(17) 0.0443(9) Uani 1 1 d . . . . .
H3A H 0.443779 0.831327 0.245482 0.066 Uiso 1 1 calc R U . . .
H3B H 0.447450 0.790373 0.290879 0.066 Uiso 1 1 calc R U . . .
H3C H 0.354229 0.810114 0.251798 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3676(2) 0.73381(11) 0.1988(2) 0.0507(10) Uani 1 1 d . . . . .
H4A H 0.308083 0.739588 0.202496 0.076 Uiso 1 1 calc R U . . .
H4B H 0.401639 0.718635 0.237820 0.076 Uiso 1 1 calc R U . . .
H4C H 0.363659 0.716223 0.160134 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3611(2) 0.79720(12) 0.12940(17) 0.0450(9) Uani 1 1 d . . . . .
H5A H 0.358372 0.778278 0.092344 0.068 Uiso 1 1 calc R U . . .
H5B H 0.390616 0.823831 0.123741 0.068 Uiso 1 1 calc R U . . .
H5C H 0.301113 0.803455 0.131630 0.068 Uiso 1 1 calc R U . . .
C6A C 0.5661(4) 0.83544(8) 0.1845(2) 0.0402(12) Uani 0.601(5) 1 d G U P A 1
C7A C 0.6000(4) 0.85714(12) 0.2429(2) 0.0490(11) Uani 0.601(5) 1 d G U P A 1
H7A H 0.621014 0.841702 0.282448 0.059 Uiso 0.601(5) 1 calc R U P A 1
C8A C 0.6033(3) 0.90141(12) 0.2433(2) 0.0528(12) Uani 0.601(5) 1 d G U P A 1
H8A H 0.626428 0.916240 0.283240 0.063 Uiso 0.601(5) 1 calc R U P A 1
C9A C 0.5726(3) 0.92400(8) 0.1854(2) 0.0510(12) Uani 0.601(5) 1 d G U P A 1
H9A H 0.574756 0.954261 0.185722 0.061 Uiso 0.601(5) 1 calc R U P A 1
C10A C 0.5386(3) 0.90231(12) 0.1270(2) 0.0548(13) Uani 0.601(5) 1 d G U P A 1
H10A H 0.517670 0.917743 0.087410 0.066 Uiso 0.601(5) 1 calc R U P A 1
C11A C 0.5354(4) 0.85803(12) 0.1265(2) 0.0469(12) Uani 0.601(5) 1 d G U P A 1
H11A H 0.512255 0.843204 0.086617 0.056 Uiso 0.601(5) 1 calc R U P A 1
C6B C 0.5833(6) 0.83447(13) 0.1982(4) 0.0423(14) Uani 0.399(5) 1 d G U P A 2
C7B C 0.6307(6) 0.84568(17) 0.2612(3) 0.0483(14) Uani 0.399(5) 1 d G U P A 2
H7B H 0.653514 0.824143 0.292693 0.058 Uiso 0.399(5) 1 calc R U P A 2
C8B C 0.6447(5) 0.8884(2) 0.2782(3) 0.0536(15) Uani 0.399(5) 1 d G U P A 2
H8B H 0.677077 0.896063 0.321277 0.064 Uiso 0.399(5) 1 calc R U P A 2
C9B C 0.6113(5) 0.91991(13) 0.2322(4) 0.0513(14) Uani 0.399(5) 1 d G U P A 2
H9B H 0.620873 0.949109 0.243800 0.062 Uiso 0.399(5) 1 calc R U P A 2
C10B C 0.5639(5) 0.90870(17) 0.1692(3) 0.0501(13) Uani 0.399(5) 1 d G U P A 2
H10B H 0.541107 0.930237 0.137739 0.060 Uiso 0.399(5) 1 calc R U P A 2
C11B C 0.5499(6) 0.8660(2) 0.1522(3) 0.0463(12) Uani 0.399(5) 1 d G U P A 2
H11B H 0.517544 0.858317 0.109153 0.056 Uiso 0.399(5) 1 calc R U P A 2
C12 C 0.7186(2) 0.77453(10) 0.1653(2) 0.0455(9) Uani 1 1 d . . . . .
C13A C 0.7708(11) 0.7866(6) 0.2437(10) 0.058(4) Uani 0.46(2) 1 d . U P B 1
H13A H 0.834678 0.786835 0.249807 0.088 Uiso 0.46(2) 1 calc R U P B 1
H13B H 0.756257 0.765110 0.272524 0.088 Uiso 0.46(2) 1 calc R U P B 1
H13C H 0.751592 0.814704 0.254338 0.088 Uiso 0.46(2) 1 calc R U P B 1
C14A C 0.7257(12) 0.8116(6) 0.1265(11) 0.058(3) Uani 0.46(2) 1 d . U P B 1
H14A H 0.683461 0.809026 0.083205 0.087 Uiso 0.46(2) 1 calc R U P B 1
H14B H 0.785682 0.813406 0.121841 0.087 Uiso 0.46(2) 1 calc R U P B 1
H14C H 0.712609 0.837331 0.148048 0.087 Uiso 0.46(2) 1 calc R U P B 1
C13B C 0.7825(9) 0.7937(5) 0.2179(9) 0.061(3) Uani 0.54(2) 1 d . U P B 2
H1DD H 0.789691 0.776504 0.257378 0.073 Uiso 0.54(2) 1 calc R U P B 2
H13E H 0.762945 0.822454 0.225446 0.073 Uiso 0.54(2) 1 calc R U P B 2
H13F H 0.839038 0.795507 0.207335 0.073 Uiso 0.54(2) 1 calc R U P B 2
C14B C 0.7016(11) 0.8043(5) 0.1009(9) 0.054(3) Uani 0.54(2) 1 d . U P B 2
H14D H 0.755368 0.805463 0.086423 0.082 Uiso 0.54(2) 1 calc R U P B 2
H14E H 0.685681 0.833109 0.111192 0.082 Uiso 0.54(2) 1 calc R U P B 2
H14F H 0.653374 0.792242 0.065992 0.082 Uiso 0.54(2) 1 calc R U P B 2
C15 C 0.7551(2) 0.73323(11) 0.1456(2) 0.0509(10) Uani 1 1 d . . . . .
H15A H 0.716722 0.723422 0.103730 0.076 Uiso 1 1 calc R U . . .
H15B H 0.757388 0.711468 0.179021 0.076 Uiso 1 1 calc R U . . .
H15C H 0.814664 0.738213 0.141504 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5061(2) 0.70694(9) 0.00075(14) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.559602 0.725567 0.012551 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4354(2) 0.72236(9) 0.02215(14) 0.0295(7) Uani 1 1 d . . . . .
H17 H 0.447452 0.749988 0.046361 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3397(2) 0.71570(11) -0.01574(17) 0.0427(8) Uani 1 1 d . . . . .
H18A H 0.335467 0.713755 -0.062826 0.051 Uiso 1 1 calc R U . . .
H18B H 0.304804 0.740745 -0.009321 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2996(2) 0.67527(12) 0.0052(2) 0.0500(10) Uani 1 1 d . . . . .
H19A H 0.272914 0.682727 0.040612 0.060 Uiso 1 1 calc R U . . .
H19B H 0.251740 0.664817 -0.032250 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3653(2) 0.63993(10) 0.02835(16) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.344629 0.616962 0.053103 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4265(2) 0.62629(9) -0.00367(14) 0.0328(7) Uani 1 1 d . . . . .
H21 H 0.442502 0.595438 0.002766 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4316(3) 0.64440(11) -0.06863(16) 0.0482(9) Uani 1 1 d . . . . .
H22A H 0.371697 0.653235 -0.094105 0.058 Uiso 1 1 calc R U . . .
H22B H 0.451428 0.621629 -0.093442 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4941(2) 0.68262(11) -0.06221(15) 0.0381(8) Uani 1 1 d . . . . .
H23A H 0.552351 0.672380 -0.064835 0.046 Uiso 1 1 calc R U . . .
H23B H 0.470504 0.702220 -0.099332 0.046 Uiso 1 1 calc R U . . .
C24 C 0.51627(17) 0.51534(8) 0.26511(13) 0.0204(5) Uani 1 1 d . . . . .
C25 C 0.43733(18) 0.49651(9) 0.22592(14) 0.0240(6) Uani 1 1 d . . . . .
C26 C 0.42390(19) 0.45289(9) 0.23132(15) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.371642 0.440496 0.204087 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4831(2) 0.42687(9) 0.27443(16) 0.0312(7) Uani 1 1 d . . . . .
C28 C 0.5580(2) 0.44566(9) 0.31382(15) 0.0288(6) Uani 1 1 d . . . . .
H28 H 0.598634 0.428597 0.344981 0.035 Uiso 1 1 calc R U . . .
C29 C 0.57634(18) 0.48900(9) 0.30942(14) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.36790(18) 0.52183(10) 0.17679(14) 0.0281(6) Uani 1 1 d . . . . .
H30 H 0.372232 0.552029 0.192335 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3850(2) 0.52180(12) 0.10988(16) 0.0418(8) Uani 1 1 d . . . . .
H31A H 0.384860 0.492397 0.094333 0.063 Uiso 1 1 calc R U . . .
H31B H 0.442425 0.534896 0.113119 0.063 Uiso 1 1 calc R U . . .
H31C H 0.338553 0.538076 0.079148 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2735(2) 0.50669(12) 0.17056(19) 0.0446(9) Uani 1 1 d . . . . .
H32A H 0.231599 0.528711 0.148685 0.067 Uiso 1 1 calc R U . . .
H32B H 0.266420 0.501353 0.214098 0.067 Uiso 1 1 calc R U . . .
H32C H 0.262064 0.480348 0.144914 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4668(2) 0.37905(10) 0.27518(18) 0.0417(8) Uani 1 1 d . . . . .
H33 H 0.401445 0.374869 0.263629 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4989(3) 0.35762(12) 0.2221(2) 0.0654(13) Uani 1 1 d . . . . .
H34A H 0.461737 0.366516 0.179272 0.098 Uiso 1 1 calc R U . . .
H34B H 0.495356 0.326607 0.226310 0.098 Uiso 1 1 calc R U . . .
H34C H 0.560160 0.365904 0.226604 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5047(4) 0.35879(12) 0.3405(2) 0.0732(14) Uani 1 1 d . . . . .
H35A H 0.485038 0.329081 0.339102 0.110 Uiso 1 1 calc R U . . .
H35B H 0.484449 0.374338 0.373584 0.110 Uiso 1 1 calc R U . . .
H35C H 0.569231 0.359712 0.351730 0.110 Uiso 1 1 calc R U . . .
C36 C 0.66394(19) 0.50457(9) 0.35446(15) 0.0280(6) Uani 1 1 d . . . . .
H36 H 0.669158 0.535719 0.346323 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7406(2) 0.48197(11) 0.33810(18) 0.0381(8) Uani 1 1 d . . . . .
H37A H 0.736949 0.451296 0.345664 0.057 Uiso 1 1 calc R U . . .
H37B H 0.796446 0.493082 0.365899 0.057 Uiso 1 1 calc R U . . .
H37C H 0.737627 0.486980 0.292199 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6692(2) 0.49877(10) 0.42657(15) 0.0371(7) Uani 1 1 d . . . . .
H38A H 0.620288 0.514083 0.436511 0.056 Uiso 1 1 calc R U . . .
H38B H 0.725379 0.510143 0.453442 0.056 Uiso 1 1 calc R U . . .
H38C H 0.665164 0.468384 0.435980 0.056 Uiso 1 1 calc R U . . .
C39 C 0.82171(17) 0.52920(8) 0.16507(13) 0.0208(5) Uani 1 1 d . . . . .
C40 C 0.90995(18) 0.52017(9) 0.16502(14) 0.0243(6) Uani 1 1 d . . . . .
C41 C 0.9275(2) 0.48545(10) 0.12971(15) 0.0320(7) Uani 1 1 d . . . . .
H41 H 0.986969 0.479833 0.130459 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8620(2) 0.45883(10) 0.09363(16) 0.0347(7) Uani 1 1 d . . . . .
C43 C 0.7764(2) 0.46742(10) 0.09489(15) 0.0316(7) Uani 1 1 d . . . . .
H43 H 0.730416 0.449454 0.070755 0.038 Uiso 1 1 calc R U . . .
C44 C 0.75456(18) 0.50122(9) 0.12992(13) 0.0246(6) Uani 1 1 d . . . . .
C45 C 0.65786(18) 0.50592(10) 0.12720(15) 0.0291(7) Uani 1 1 d . . . . .
H45 H 0.652912 0.529061 0.158237 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6031(2) 0.51907(14) 0.05902(18) 0.0498(10) Uani 1 1 d . . . . .
H46A H 0.608647 0.497342 0.027375 0.075 Uiso 1 1 calc R U . . .
H46B H 0.624613 0.546457 0.047425 0.075 Uiso 1 1 calc R U . . .
H46C H 0.541062 0.521850 0.058519 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6215(2) 0.46498(11) 0.14871(19) 0.0450(9) Uani 1 1 d . . . . .
H47A H 0.561515 0.470046 0.151816 0.068 Uiso 1 1 calc R U . . .
H47B H 0.659349 0.456188 0.191405 0.068 Uiso 1 1 calc R U . . .
H47C H 0.620434 0.442431 0.116697 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8819(3) 0.42237(12) 0.05329(19) 0.0475(9) Uani 1 1 d . . . . .
H48A H 0.833826 0.400788 0.048331 0.057 Uiso 0.49(2) 1 calc R U P C 1
H48B H 0.822787 0.409948 0.031170 0.057 Uiso 0.51(2) 1 calc R U P C 2
C49A C 0.9751(12) 0.3992(6) 0.0918(9) 0.076(5) Uani 0.49(2) 1 d . U P C 1
H49A H 0.979419 0.371558 0.071543 0.115 Uiso 0.49(2) 1 calc R U P C 1
H49B H 0.976874 0.394983 0.137637 0.115 Uiso 0.49(2) 1 calc R U P C 1
H49C H 1.024674 0.417297 0.089136 0.115 Uiso 0.49(2) 1 calc R U P C 1
C50A C 0.8813(17) 0.4357(9) -0.0078(14) 0.086(6) Uani 0.49(2) 1 d . U P C 1
H50A H 0.832276 0.455602 -0.024227 0.103 Uiso 0.49(2) 1 calc R U P C 1
H50B H 0.873914 0.411016 -0.036989 0.103 Uiso 0.49(2) 1 calc R U P C 1
H50C H 0.937140 0.449980 -0.005965 0.103 Uiso 0.49(2) 1 calc R U P C 1
C49B C 0.9287(14) 0.3892(6) 0.0872(8) 0.076(4) Uani 0.51(2) 1 d . U P C 2
H49D H 0.895045 0.376086 0.114544 0.091 Uiso 0.51(2) 1 calc R U P C 2
H49E H 0.985237 0.399610 0.114961 0.091 Uiso 0.51(2) 1 calc R U P C 2
H49F H 0.939407 0.367931 0.056615 0.091 Uiso 0.51(2) 1 calc R U P C 2
C50B C 0.9178(17) 0.4391(8) -0.0045(14) 0.079(5) Uani 0.51(2) 1 d . U P C 2
H50D H 0.915789 0.415944 -0.035711 0.118 Uiso 0.51(2) 1 calc R U P C 2
H50E H 0.978818 0.448846 0.012995 0.118 Uiso 0.51(2) 1 calc R U P C 2
H50F H 0.881007 0.462807 -0.026489 0.118 Uiso 0.51(2) 1 calc R U P C 2
C51 C 0.99015(18) 0.54570(10) 0.20246(15) 0.0272(6) Uani 1 1 d . . . . .
H51 H 0.968822 0.569589 0.225170 0.033 Uiso 1 1 calc R U . . .
C52 C 1.0528(2) 0.51835(11) 0.25443(17) 0.0380(8) Uani 1 1 d . . . . .
H52A H 1.077285 0.495559 0.233255 0.057 Uiso 1 1 calc R U . . .
H52B H 1.020497 0.505816 0.283049 0.057 Uiso 1 1 calc R U . . .
H52C H 1.100971 0.536150 0.280307 0.057 Uiso 1 1 calc R U . . .
C53 C 1.0386(2) 0.56522(11) 0.15633(17) 0.0383(8) Uani 1 1 d . . . . .
H53A H 1.061445 0.542391 0.134142 0.057 Uiso 1 1 calc R U . . .
H53B H 1.087822 0.582738 0.181443 0.057 Uiso 1 1 calc R U . . .
H53C H 0.997713 0.583020 0.123873 0.057 Uiso 1 1 calc R U . . .
C54 C 0.85757(17) 0.62604(9) 0.18280(13) 0.0222(6) Uani 1 1 d . . . . .
C55 C 0.91991(18) 0.65367(9) 0.22357(14) 0.0254(6) Uani 1 1 d . . . . .
C56 C 0.97103(19) 0.68018(9) 0.19612(15) 0.0292(7) Uani 1 1 d . . . . .
H56 H 1.015985 0.696912 0.224242 0.035 Uiso 1 1 calc R U . . .
C57 C 0.9587(2) 0.68300(10) 0.12958(15) 0.0295(7) Uani 1 1 d . . . . .
C58 C 0.89129(19) 0.65946(9) 0.08969(14) 0.0287(7) Uani 1 1 d . . . . .
H58 H 0.878737 0.662783 0.043759 0.034 Uiso 1 1 calc R U . . .
C59 C 0.84080(18) 0.63090(9) 0.11446(14) 0.0244(6) Uani 1 1 d . . . . .
C60 C 0.9369(2) 0.65712(10) 0.29758(15) 0.0323(7) Uani 1 1 d . . . . .
H60 H 0.891290 0.639564 0.310166 0.039 Uiso 1 1 calc R U . . .
C61 C 1.0271(2) 0.63956(13) 0.33390(17) 0.0474(9) Uani 1 1 d . . . . .
H61A H 1.031482 0.609743 0.321473 0.071 Uiso 1 1 calc R U . . .
H61B H 1.034739 0.641325 0.381005 0.071 Uiso 1 1 calc R U . . .
H61C H 1.073233 0.656325 0.322606 0.071 Uiso 1 1 calc R U . . .
C62 C 0.9273(3) 0.70298(12) 0.31835(19) 0.0542(10) Uani 1 1 d . . . . .
H62A H 0.968710 0.721274 0.303995 0.081 Uiso 1 1 calc R U . . .
H62B H 0.940195 0.704341 0.365958 0.081 Uiso 1 1 calc R U . . .
H62C H 0.866827 0.712789 0.298427 0.081 Uiso 1 1 calc R U . . .
C63 C 1.0167(2) 0.71082(11) 0.10033(17) 0.0372(8) Uani 1 1 d . . . . .
H63A H 0.978587 0.730261 0.067082 0.045 Uiso 0.785(5) 1 calc R U P D 1
H63B H 0.996189 0.704013 0.052714 0.045 Uiso 0.215(5) 1 calc R U P D 2
C64A C 1.0713(3) 0.68181(15) 0.0668(3) 0.0449(12) Uani 0.785(5) 1 d . U P D 1
H64A H 1.031152 0.664806 0.032647 0.067 Uiso 0.785(5) 1 calc R U P D 1
H64B H 1.108861 0.662784 0.099271 0.067 Uiso 0.785(5) 1 calc R U P D 1
H64C H 1.108351 0.699603 0.047248 0.067 Uiso 0.785(5) 1 calc R U P D 1
C65A C 1.0857(3) 0.73762(14) 0.1509(2) 0.0439(12) Uani 0.785(5) 1 d . U P D 1
H65A H 1.119252 0.755203 0.128203 0.066 Uiso 0.785(5) 1 calc R U P D 1
H65B H 1.126029 0.718524 0.181501 0.066 Uiso 0.785(5) 1 calc R U P D 1
H65C H 1.055374 0.756061 0.174847 0.066 Uiso 0.785(5) 1 calc R U P D 1
C64B C 1.0995(12) 0.7015(6) 0.1159(10) 0.053(3) Uani 0.215(5) 1 d . U P D 2
H64D H 1.125185 0.705975 0.162829 0.080 Uiso 0.215(5) 1 calc R U P D 2
H64E H 1.129508 0.719823 0.091579 0.080 Uiso 0.215(5) 1 calc R U P D 2
H64F H 1.106823 0.671583 0.105225 0.080 Uiso 0.215(5) 1 calc R U P D 2
C65B C 0.9831(13) 0.7578(6) 0.1041(10) 0.058(4) Uani 0.215(5) 1 d . U P D 2
H65D H 0.988263 0.765132 0.149659 0.088 Uiso 0.215(5) 1 calc R U P D 2
H65E H 0.921195 0.759961 0.078479 0.088 Uiso 0.215(5) 1 calc R U P D 2
H65F H 1.018898 0.777518 0.086490 0.088 Uiso 0.215(5) 1 calc R U P D 2
C66 C 0.76816(19) 0.60657(10) 0.06565(14) 0.0281(6) Uani 1 1 d . . . . .
H66 H 0.739939 0.587093 0.091094 0.034 Uiso 1 1 calc R U . . .
C67 C 0.6965(2) 0.63664(11) 0.02669(16) 0.0383(8) Uani 1 1 d . . . . .
H67A H 0.722320 0.656632 0.001827 0.057 Uiso 1 1 calc R U . . .
H67B H 0.671131 0.652559 0.056686 0.057 Uiso 1 1 calc R U . . .
H67C H 0.650051 0.620010 -0.003416 0.057 Uiso 1 1 calc R U . . .
C68 C 0.8033(2) 0.57881(11) 0.01917(15) 0.0384(8) Uani 1 1 d . . . . .
H68A H 0.754477 0.562813 -0.009612 0.058 Uiso 1 1 calc R U . . .
H68B H 0.847409 0.558851 0.044572 0.058 Uiso 1 1 calc R U . . .
H68C H 0.830572 0.597039 -0.007151 0.058 Uiso 1 1 calc R U . . .
C69 C 0.60521(17) 0.61028(8) 0.42433(13) 0.0198(5) Uani 1 1 d . . . . .
C70 C 0.54924(18) 0.59228(9) 0.45918(14) 0.0241(6) Uani 1 1 d . . . . .
C71 C 0.5831(2) 0.58071(9) 0.52433(14) 0.0285(6) Uani 1 1 d . . . . .
H71 H 0.544196 0.568496 0.546348 0.034 Uiso 1 1 calc R U . . .
C72 C 0.6703(2) 0.58617(10) 0.55830(14) 0.0293(6) Uani 1 1 d . . . . .
C73 C 0.72546(19) 0.60304(9) 0.52394(14) 0.0265(6) Uani 1 1 d . . . . .
H73 H 0.785891 0.607351 0.546333 0.032 Uiso 1 1 calc R U . . .
C74 C 0.69623(18) 0.61398(8) 0.45797(13) 0.0215(6) Uani 1 1 d . . . . .
C75 C 0.45163(18) 0.58312(10) 0.42896(15) 0.0307(7) Uani 1 1 d . . . . .
H75 H 0.436393 0.592943 0.382582 0.037 Uiso 1 1 calc R U . . .
C76 C 0.4306(2) 0.53560(11) 0.42819(18) 0.0439(9) Uani 1 1 d . . . . .
H76A H 0.367584 0.531168 0.407422 0.066 Uiso 1 1 calc R U . . .
H76B H 0.445681 0.524820 0.473042 0.066 Uiso 1 1 calc R U . . .
H76C H 0.465169 0.520293 0.403604 0.066 Uiso 1 1 calc R U . . .
C77 C 0.3946(2) 0.60869(13) 0.46322(17) 0.0463(9) Uani 1 1 d . . . . .
H77A H 0.406515 0.639178 0.460375 0.069 Uiso 1 1 calc R U . . .
H77B H 0.408737 0.600184 0.509165 0.069 Uiso 1 1 calc R U . . .
H77C H 0.332106 0.603043 0.442026 0.069 Uiso 1 1 calc R U . . .
C78 C 0.7052(2) 0.57197(11) 0.62863(15) 0.0401(8) Uani 1 1 d . . . . .
H78 H 0.654166 0.560588 0.642772 0.048 Uiso 1 1 calc R U . . .
C79 C 0.7440(3) 0.60924(15) 0.67338(18) 0.0677(13) Uani 1 1 d . . . . .
H79A H 0.798631 0.618783 0.664336 0.102 Uiso 1 1 calc R U . . .
H79B H 0.756887 0.600099 0.718980 0.102 Uiso 1 1 calc R U . . .
H79C H 0.701518 0.632773 0.665551 0.102 Uiso 1 1 calc R U . . .
C80 C 0.7714(2) 0.53624(14) 0.6350(2) 0.0618(12) Uani 1 1 d . . . . .
H80A H 0.745271 0.513199 0.604778 0.093 Uiso 1 1 calc R U . . .
H80B H 0.787762 0.525373 0.679782 0.093 Uiso 1 1 calc R U . . .
H80C H 0.824180 0.547016 0.624427 0.093 Uiso 1 1 calc R U . . .
C81 C 0.76667(17) 0.62828(9) 0.42575(13) 0.0243(6) Uani 1 1 d . . . . .
H81 H 0.741641 0.625268 0.377478 0.029 Uiso 1 1 calc R U . . .
C82 C 0.7929(2) 0.67472(10) 0.44023(17) 0.0379(8) Uani 1 1 d . . . . .
H82A H 0.840997 0.681877 0.421215 0.057 Uiso 1 1 calc R U . . .
H82B H 0.812637 0.679075 0.487552 0.057 Uiso 1 1 calc R U . . .
H82C H 0.742023 0.693090 0.421259 0.057 Uiso 1 1 calc R U . . .
C83 C 0.84925(19) 0.60077(11) 0.44645(15) 0.0350(7) Uani 1 1 d . . . . .
H83A H 0.832814 0.570662 0.439422 0.052 Uiso 1 1 calc R U . . .
H83B H 0.878651 0.605561 0.492775 0.052 Uiso 1 1 calc R U . . .
H83C H 0.889443 0.608376 0.420475 0.052 Uiso 1 1 calc R U . . .
C84 C 0.45356(17) 0.66414(9) 0.34109(13) 0.0222(6) Uani 1 1 d . . . . .
C85 C 0.36260(18) 0.65577(9) 0.31264(14) 0.0258(6) Uani 1 1 d . . . . .
C86 C 0.2992(2) 0.68352(11) 0.32396(16) 0.0347(7) Uani 1 1 d . . . . .
H86 H 0.238705 0.677750 0.303616 0.042 Uiso 1 1 calc R U . . .
C87 C 0.3208(2) 0.71891(11) 0.36341(16) 0.0388(8) Uani 1 1 d . . . . .
C88 C 0.4096(2) 0.72730(11) 0.39041(16) 0.0376(8) Uani 1 1 d . . . . .
H88 H 0.426183 0.751916 0.416893 0.045 Uiso 1 1 calc R U . . .
C89 C 0.47547(19) 0.70091(9) 0.38011(14) 0.0284(6) Uani 1 1 d . . . . .
C90 C 0.32876(17) 0.61767(10) 0.26884(14) 0.0270(6) Uani 1 1 d . . . . .
H90 H 0.379867 0.598157 0.271845 0.032 Uiso 1 1 calc R U . . .
C91 C 0.2925(2) 0.63081(11) 0.19759(15) 0.0349(7) Uani 1 1 d . . . . .
H91A H 0.340645 0.641779 0.181379 0.052 Uiso 1 1 calc R U . . .
H91B H 0.247790 0.653060 0.194011 0.052 Uiso 1 1 calc R U . . .
H91C H 0.265731 0.606026 0.171600 0.052 Uiso 1 1 calc R U . . .
C92 C 0.2583(2) 0.59242(12) 0.29020(18) 0.0420(8) Uani 1 1 d . . . . .
H92A H 0.204099 0.609360 0.281859 0.063 Uiso 1 1 calc R U . . .
H92B H 0.279732 0.586039 0.336904 0.063 Uiso 1 1 calc R U . . .
H92C H 0.246011 0.565722 0.265492 0.063 Uiso 1 1 calc R U . . .
C93 C 0.2490(3) 0.74685(14) 0.3774(2) 0.0607(12) Uani 1 1 d . . . . .
H93A H 0.194228 0.737637 0.343857 0.073 Uiso 0.633(10) 1 calc R U P E 1
H93B H 0.286152 0.772618 0.393147 0.073 Uiso 0.367(10) 1 calc R U P E 2
C94 C 0.2320(4) 0.73518(19) 0.4396(3) 0.101(2) Uani 1 1 d . . . . .
H94A H 0.182918 0.752269 0.445774 0.151 Uiso 1 1 calc R U . . .
H94B H 0.284969 0.740623 0.475560 0.151 Uiso 1 1 calc R U . . .
H94C H 0.216750 0.704866 0.438919 0.151 Uiso 1 1 calc R U . . .
C95A C 0.2546(6) 0.7914(3) 0.3649(6) 0.092(3) Uani 0.633(10) 1 d . U P E 1
H95A H 0.204409 0.806198 0.373737 0.111 Uiso 0.633(10) 1 calc R U P E 1
H95B H 0.253536 0.795663 0.319223 0.111 Uiso 0.633(10) 1 calc R U P E 1
H95C H 0.309750 0.802847 0.393357 0.111 Uiso 0.633(10) 1 calc R U P E 1
C95B C 0.1905(11) 0.7652(5) 0.3249(9) 0.094(4) Uani 0.367(10) 1 d . U P E 2
H95D H 0.153768 0.785762 0.340100 0.113 Uiso 0.367(10) 1 calc R U P E 2
H95E H 0.152929 0.743145 0.298708 0.113 Uiso 0.367(10) 1 calc R U P E 2
H95F H 0.222907 0.779990 0.298192 0.113 Uiso 0.367(10) 1 calc R U P E 2
C96 C 0.5706(2) 0.71330(10) 0.41332(15) 0.0335(7) Uani 1 1 d . . . . .
H96 H 0.608995 0.691568 0.400453 0.040 Uiso 1 1 calc R U . . .
C97 C 0.5942(2) 0.75648(11) 0.3897(2) 0.0496(10) Uani 1 1 d . . . . .
H97A H 0.582224 0.756000 0.342115 0.074 Uiso 1 1 calc R U . . .
H97B H 0.656956 0.762348 0.409594 0.074 Uiso 1 1 calc R U . . .
H97C H 0.558641 0.778813 0.402258 0.074 Uiso 1 1 calc R U . . .
C98 C 0.5907(3) 0.71147(13) 0.48789(17) 0.0525(10) Uani 1 1 d . . . . .
H98A H 0.550824 0.730768 0.502189 0.079 Uiso 1 1 calc R U . . .
H98B H 0.651902 0.720175 0.507743 0.079 Uiso 1 1 calc R U . . .
H98C H 0.582069 0.682291 0.501362 0.079 Uiso 1 1 calc R U . . .
C01_1 C 0.6507(11) 0.9155(5) -0.0200(9) 0.167(7) Uiso 0.5 1 d D U P . .
H01A_1 H 0.667725 0.910068 -0.060129 0.250 Uiso 0.5 1 calc R U P . .
H01B_1 H 0.703099 0.923129 0.015139 0.250 Uiso 0.5 1 calc R U P . .
H01C_1 H 0.623882 0.889706 -0.007781 0.250 Uiso 0.5 1 calc R U P . .
C02_1 C 0.5886(8) 0.9496(4) -0.0306(6) 0.087(3) Uiso 0.5 1 d D U P . .
H02A_1 H 0.619052 0.973089 -0.046556 0.105 Uiso 0.5 1 calc R U P . .
H02B_1 H 0.541129 0.940212 -0.069102 0.105 Uiso 0.5 1 calc R U P . .
C03_1 C 0.5459(7) 0.9690(3) 0.0058(6) 0.094(3) Uiso 0.5 1 d D U P . .
H03A_1 H 0.594222 0.976265 0.045028 0.113 Uiso 0.5 1 calc R U P . .
H03B_1 H 0.514404 0.945062 0.019633 0.113 Uiso 0.5 1 calc R U P . .
C04_1 C 0.4850(8) 1.0041(4) 0.0030(7) 0.074(3) Uiso 0.5 1 d D U P . .
H04A_1 H 0.518975 1.029609 -0.002664 0.089 Uiso 0.5 1 calc R U P . .
H04B_1 H 0.439821 1.000128 -0.039261 0.089 Uiso 0.5 1 calc R U P . .
C05_1 C 0.4381(9) 1.0173(5) 0.0440(7) 0.123(5) Uiso 0.5 1 d D U P . .
H05A_1 H 0.484025 1.019988 0.086207 0.147 Uiso 0.5 1 calc R U P . .
H05B_1 H 0.404289 0.991423 0.048703 0.147 Uiso 0.5 1 calc R U P . .
C06_1 C 0.3776(10) 1.0513(5) 0.0472(8) 0.117(5) Uiso 0.5 1 d D U P . .
H06A_1 H 0.358949 1.048462 0.087165 0.176 Uiso 0.5 1 calc R U P . .
H06B_1 H 0.407048 1.078849 0.047386 0.176 Uiso 0.5 1 calc R U P . .
H06C_1 H 0.325809 1.049746 0.009175 0.176 Uiso 0.5 1 calc R U P . .


_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
Ir C16 2.153(3) . ?
Ir C17 2.159(3) . ?
Ir C20 2.161(3) . ?
Ir C21 2.198(3) . ?
Ir Si3 2.3517(7) . ?
Ir Ge 2.4113(3) . ?
Ge N2 1.995(2) . ?
Ge N1 2.005(2) . ?
Ge Si4 2.4444(8) . ?
Ge C1 2.451(3) . ?
Ge Si3 2.8481(8) . ?
Si1 Si3 2.2962(10) . ?
Si1 Si4 2.3021(10) . ?
Si1 Si2 2.3557(10) . ?
Si1 Si6 2.3747(10) . ?
Si2 C54 1.904(3) . ?
Si2 C39 1.908(3) . ?
Si2 Cl1 2.0951(10) . ?
Si3 Si6 2.3387(10) . ?
Si3 Si4 2.5652(10) . ?
Si4 Si5 2.3893(10) . ?
Si5 C69 1.926(3) . ?
Si5 C84 1.929(3) . ?
Si5 Si6 2.3677(10) . ?
Si6 C24 1.912(3) . ?
N2 C1 1.324(4) . ?
N2 C12 1.473(4) . ?
N1 C1 1.325(4) . ?
N1 C2 1.486(4) . ?
C1 C6A 1.498(4) . ?
C1 C6B 1.504(5) . ?
C2 C4 1.512(5) . ?
C2 C3 1.525(5) . ?
C2 C5 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C6B C7B 1.3900 . ?
C6B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12 C13B 1.418(16) . ?
C12 C14A 1.449(19) . ?
C12 C15 1.523(5) . ?
C12 C14B 1.621(16) . ?
C12 C13A 1.690(19) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C13B H1DD 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(4) . ?
C16 C23 1.510(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.517(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.537(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.520(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.534(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.406(4) . ?
C24 C25 1.422(4) . ?
C25 C26 1.395(4) . ?
C25 C30 1.514(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 C33 1.523(4) . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C29 C36 1.528(4) . ?
C30 C31 1.524(4) . ?
C30 C32 1.533(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.498(6) . ?
C33 C34 1.518(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.523(4) . ?
C36 C38 1.528(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.419(4) . ?
C39 C40 1.421(4) . ?
C40 C41 1.395(4) . ?
C40 C51 1.523(4) . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 C48 1.515(4) . ?
C43 C44 1.394(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.517(4) . ?
C45 C47 1.528(4) . ?
C45 C46 1.528(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49B 1.363(17) . ?
C48 C50A 1.37(3) . ?
C48 C50B 1.58(2) . ?
C48 C49A 1.641(16) . ?
C48 H48A 1.0000 . ?
C48 H48B 1.0000 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 C52 1.528(4) . ?
C51 C53 1.532(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.414(4) . ?
C54 C59 1.416(4) . ?
C55 C56 1.395(4) . ?
C55 C60 1.530(4) . ?
C56 C57 1.381(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(4) . ?
C57 C63 1.517(4) . ?
C58 C59 1.396(4) . ?
C58 H58 0.9500 . ?
C59 C66 1.523(4) . ?
C60 C61 1.522(5) . ?
C60 C62 1.525(5) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64B 1.289(18) . ?
C63 C65A 1.550(6) . ?
C63 C64A 1.557(5) . ?
C63 C65B 1.58(2) . ?
C63 H63A 1.0000 . ?
C63 H63B 1.0000 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66 C67 1.529(4) . ?
C66 C68 1.534(4) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.419(4) . ?
C69 C74 1.421(4) . ?
C70 C71 1.392(4) . ?
C70 C75 1.523(4) . ?
C71 C72 1.377(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(4) . ?
C72 C78 1.515(4) . ?
C73 C74 1.397(4) . ?
C73 H73 0.9500 . ?
C74 C81 1.527(4) . ?
C75 C76 1.526(5) . ?
C75 C77 1.533(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.513(5) . ?
C78 C79 1.526(5) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.522(4) . ?
C81 C82 1.523(4) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.408(4) . ?
C84 C85 1.419(4) . ?
C85 C86 1.396(4) . ?
C85 C90 1.520(4) . ?
C86 C87 1.378(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.384(5) . ?
C87 C93 1.524(4) . ?
C88 C89 1.393(4) . ?
C88 H88 0.9500 . ?
C89 C96 1.521(4) . ?
C90 C91 1.525(4) . ?
C90 C92 1.533(4) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95B 1.366(16) . ?
C93 C95A 1.430(9) . ?
C93 C94 1.472(6) . ?
C93 H93A 1.0000 . ?
C93 H93B 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96 C97 1.527(5) . ?
C96 C98 1.535(4) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C01_1 C02_1 1.427(13) . ?
C01_1 H01A_1 0.9800 . ?
C01_1 H01B_1 0.9800 . ?
C01_1 H01C_1 0.9800 . ?
C01_1 H06C_1 1.16(2) 3_675 ?
C02_1 C03_1 1.310(11) . ?
C02_1 H02A_1 0.9900 . ?
C02_1 H02B_1 0.9900 . ?
C02_1 H06C_1 1.30(2) 3_675 ?
C03_1 C04_1 1.451(12) . ?
C03_1 H03A_1 0.9900 . ?
C03_1 H03B_1 0.9900 . ?
C03_1 H04B_1 1.187(19) 3_675 ?
C04_1 C05_1 1.357(11) . ?
C04_1 H04A_1 0.9900 . ?
C04_1 H04B_1 0.9900 . ?
C04_1 H04B_1 1.23(3) 3_675 ?
C05_1 C06_1 1.447(12) . ?
C05_1 H05A_1 0.9900 . ?
C05_1 H05B_1 0.9900 . ?
C06_1 H06A_1 0.9800 . ?
C06_1 H06B_1 0.9800 . ?
C06_1 H06C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Ir C17 37.95(12) . . ?
C16 Ir C20 96.89(12) . . ?
C17 Ir C20 81.87(12) . . ?
C16 Ir C21 80.61(11) . . ?
C17 Ir C21 89.24(11) . . ?
C20 Ir C21 37.33(13) . . ?
C16 Ir Si3 160.78(9) . . ?
C17 Ir Si3 157.40(9) . . ?
C20 Ir Si3 98.06(9) . . ?
C21 Ir Si3 104.47(8) . . ?
C16 Ir Ge 101.36(8) . . ?
C17 Ir Ge 92.77(8) . . ?
C20 Ir Ge 142.47(10) . . ?
C21 Ir Ge 177.90(8) . . ?
Si3 Ir Ge 73.436(19) . . ?
N2 Ge N1 65.32(10) . . ?
N2 Ge Ir 126.05(7) . . ?
N1 Ge Ir 118.70(7) . . ?
N2 Ge Si4 115.18(7) . . ?
N1 Ge Si4 116.94(7) . . ?
Ir Ge Si4 108.95(2) . . ?
N2 Ge C1 32.64(10) . . ?
N1 Ge C1 32.69(10) . . ?
Ir Ge C1 128.81(7) . . ?
Si4 Ge C1 122.05(7) . . ?
N2 Ge Si3 158.84(7) . . ?
N1 Ge Si3 135.68(7) . . ?
Ir Ge Si3 52.322(16) . . ?
Si4 Ge Si3 57.38(2) . . ?
C1 Ge Si3 168.30(7) . . ?
Si3 Si1 Si4 67.81(3) . . ?
Si3 Si1 Si2 142.96(4) . . ?
Si4 Si1 Si2 131.28(4) . . ?
Si3 Si1 Si6 60.06(3) . . ?
Si4 Si1 Si6 81.24(3) . . ?
Si2 Si1 Si6 141.53(4) . . ?
C54 Si2 C39 108.53(12) . . ?
C54 Si2 Cl1 112.25(9) . . ?
C39 Si2 Cl1 99.54(9) . . ?
C54 Si2 Si1 109.04(9) . . ?
C39 Si2 Si1 125.67(9) . . ?
Cl1 Si2 Si1 100.91(4) . . ?
Si1 Si3 Si6 61.64(3) . . ?
Si1 Si3 Ir 124.75(4) . . ?
Si6 Si3 Ir 173.61(4) . . ?
Si1 Si3 Si4 56.20(3) . . ?
Si6 Si3 Si4 76.63(3) . . ?
Ir Si3 Si4 106.90(3) . . ?
Si1 Si3 Ge 95.67(3) . . ?
Si6 Si3 Ge 128.08(3) . . ?
Ir Si3 Ge 54.243(17) . . ?
Si4 Si3 Ge 53.38(2) . . ?
Si1 Si4 Si5 95.15(4) . . ?
Si1 Si4 Ge 107.59(3) . . ?
Si5 Si4 Ge 128.86(3) . . ?
Si1 Si4 Si3 55.98(3) . . ?
Si5 Si4 Si3 88.82(3) . . ?
Ge Si4 Si3 69.25(3) . . ?
C69 Si5 C84 105.16(11) . . ?
C69 Si5 Si6 113.51(9) . . ?
C84 Si5 Si6 124.78(9) . . ?
C69 Si5 Si4 125.95(9) . . ?
C84 Si5 Si4 107.90(9) . . ?
Si6 Si5 Si4 79.61(3) . . ?
C24 Si6 Si3 133.92(9) . . ?
C24 Si6 Si5 127.27(9) . . ?
Si3 Si6 Si5 94.98(4) . . ?
C24 Si6 Si1 125.37(9) . . ?
Si3 Si6 Si1 58.30(3) . . ?
Si5 Si6 Si1 93.83(3) . . ?
C1 N2 C12 130.9(3) . . ?
C1 N2 Ge 92.97(18) . . ?
C12 N2 Ge 136.0(2) . . ?
C1 N1 C2 128.9(2) . . ?
C1 N1 Ge 92.50(17) . . ?
C2 N1 Ge 136.66(19) . . ?
N2 C1 N1 109.2(2) . . ?
N2 C1 C6A 126.4(3) . . ?
N1 C1 C6A 124.2(3) . . ?
N2 C1 C6B 120.9(5) . . ?
N1 C1 C6B 129.1(5) . . ?
N2 C1 Ge 54.39(14) . . ?
N1 C1 Ge 54.81(14) . . ?
C6A C1 Ge 174.9(3) . . ?
C6B C1 Ge 171.8(4) . . ?
N1 C2 C4 104.9(2) . . ?
N1 C2 C3 111.8(3) . . ?
C4 C2 C3 110.3(3) . . ?
N1 C2 C5 112.0(3) . . ?
C4 C2 C5 108.3(3) . . ?
C3 C2 C5 109.4(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A C1 119.5(3) . . ?
C11A C6A C1 120.4(3) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C6A C11A H11A 120.0 . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C1 117.1(5) . . ?
C11B C6B C1 122.8(5) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C13B C12 N2 120.2(8) . . ?
C14A C12 N2 117.8(8) . . ?
C13B C12 C15 109.9(7) . . ?
C14A C12 C15 115.5(9) . . ?
N2 C12 C15 105.3(3) . . ?
C13B C12 C14B 110.0(7) . . ?
N2 C12 C14B 106.1(6) . . ?
C15 C12 C14B 104.1(6) . . ?
C14A C12 C13A 107.1(8) . . ?
N2 C12 C13A 99.7(8) . . ?
C15 C12 C13A 110.2(7) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C13B H1DD 109.5 . . ?
C12 C13B H13E 109.5 . . ?
H1DD C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H1DD C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C23 123.3(3) . . ?
C17 C16 Ir 71.26(17) . . ?
C23 C16 Ir 112.7(2) . . ?
C17 C16 H16 114.1 . . ?
C23 C16 H16 114.1 . . ?
Ir C16 H16 114.1 . . ?
C16 C17 C18 122.9(3) . . ?
C16 C17 Ir 70.79(16) . . ?
C18 C17 Ir 112.4(2) . . ?
C16 C17 H17 114.4 . . ?
C18 C17 H17 114.4 . . ?
Ir C17 H17 114.4 . . ?
C17 C18 C19 112.8(3) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.7(3) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 124.9(3) . . ?
C21 C20 Ir 72.78(18) . . ?
C19 C20 Ir 109.1(2) . . ?
C21 C20 H20 114.1 . . ?
C19 C20 H20 114.1 . . ?
Ir C20 H20 114.1 . . ?
C20 C21 C22 123.4(3) . . ?
C20 C21 Ir 69.89(17) . . ?
C22 C21 Ir 112.7(2) . . ?
C20 C21 H21 114.3 . . ?
C22 C21 H21 114.3 . . ?
Ir C21 H21 114.3 . . ?
C21 C22 C23 113.9(3) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C16 C23 C22 113.2(3) . . ?
C16 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C16 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C29 C24 C25 117.9(2) . . ?
C29 C24 Si6 119.9(2) . . ?
C25 C24 Si6 122.1(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C30 118.3(3) . . ?
C24 C25 C30 122.5(2) . . ?
C27 C26 C25 123.0(3) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C33 122.2(3) . . ?
C26 C27 C33 120.3(3) . . ?
C27 C28 C29 122.2(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 C36 115.8(3) . . ?
C24 C29 C36 123.9(2) . . ?
C25 C30 C31 111.5(3) . . ?
C25 C30 C32 113.4(3) . . ?
C31 C30 C32 109.7(3) . . ?
C25 C30 H30 107.3 . . ?
C31 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 112.1(4) . . ?
C35 C33 C27 113.8(3) . . ?
C34 C33 C27 109.7(3) . . ?
C35 C33 H33 107.0 . . ?
C34 C33 H33 107.0 . . ?
C27 C33 H33 107.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C29 110.1(2) . . ?
C37 C36 C38 110.5(3) . . ?
C29 C36 C38 112.5(2) . . ?
C37 C36 H36 107.9 . . ?
C29 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 117.6(2) . . ?
C44 C39 Si2 125.1(2) . . ?
C40 C39 Si2 117.2(2) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 C51 115.7(2) . . ?
C39 C40 C51 124.5(3) . . ?
C42 C41 C40 122.8(3) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C41 C42 C43 116.9(3) . . ?
C41 C42 C48 122.1(3) . . ?
C43 C42 C48 120.9(3) . . ?
C42 C43 C44 123.1(3) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C43 C44 C39 119.6(3) . . ?
C43 C44 C45 116.7(3) . . ?
C39 C44 C45 123.7(2) . . ?
C44 C45 C47 111.3(3) . . ?
C44 C45 C46 111.1(3) . . ?
C47 C45 C46 110.7(3) . . ?
C44 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C46 C45 H45 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49B C48 C42 116.2(7) . . ?
C50A C48 C42 111.3(11) . . ?
C49B C48 C50B 114.2(12) . . ?
C42 C48 C50B 111.5(10) . . ?
C50A C48 C49A 112.4(11) . . ?
C42 C48 C49A 110.3(6) . . ?
C50A C48 H48A 107.5 . . ?
C42 C48 H48A 107.5 . . ?
C49A C48 H48A 107.5 . . ?
C49B C48 H48B 104.5 . . ?
C42 C48 H48B 104.5 . . ?
C50B C48 H48B 104.5 . . ?
C48 C49A H49A 109.5 . . ?
C48 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48 C50A H50A 109.5 . . ?
C48 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C48 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 C49B H49D 109.5 . . ?
C48 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48 C50B H50D 109.5 . . ?
C48 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C48 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C40 C51 C52 111.2(2) . . ?
C40 C51 C53 111.3(3) . . ?
C52 C51 C53 110.7(2) . . ?
C40 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 117.8(2) . . ?
C55 C54 Si2 125.6(2) . . ?
C59 C54 Si2 116.3(2) . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 C60 115.8(3) . . ?
C54 C55 C60 124.8(2) . . ?
C57 C56 C55 122.4(3) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C58 C57 C56 117.7(3) . . ?
C58 C57 C63 120.3(3) . . ?
C56 C57 C63 122.0(3) . . ?
C57 C58 C59 122.2(3) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C54 119.7(3) . . ?
C58 C59 C66 117.6(3) . . ?
C54 C59 C66 122.7(2) . . ?
C61 C60 C62 110.3(3) . . ?
C61 C60 C55 111.8(3) . . ?
C62 C60 C55 111.3(3) . . ?
C61 C60 H60 107.7 . . ?
C62 C60 H60 107.7 . . ?
C55 C60 H60 107.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64B C63 C57 116.5(8) . . ?
C57 C63 C65A 114.4(3) . . ?
C57 C63 C64A 109.0(3) . . ?
C65A C63 C64A 105.4(3) . . ?
C64B C63 C65B 122.0(12) . . ?
C57 C63 C65B 105.5(6) . . ?
C57 C63 H63A 109.3 . . ?
C65A C63 H63A 109.3 . . ?
C64A C63 H63A 109.3 . . ?
C64B C63 H63B 103.5 . . ?
C57 C63 H63B 103.5 . . ?
C65B C63 H63B 103.5 . . ?
C63 C64A H64A 109.5 . . ?
C63 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63 C65A H65A 109.5 . . ?
C63 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63 C64B H64D 109.5 . . ?
C63 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63 C65B H65D 109.5 . . ?
C63 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C59 C66 C67 111.4(3) . . ?
C59 C66 C68 112.9(2) . . ?
C67 C66 C68 110.1(3) . . ?
C59 C66 H66 107.4 . . ?
C67 C66 H66 107.4 . . ?
C68 C66 H66 107.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 117.1(2) . . ?
C70 C69 Si5 117.34(19) . . ?
C74 C69 Si5 125.5(2) . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 C75 115.9(2) . . ?
C69 C70 C75 123.8(2) . . ?
C72 C71 C70 122.9(3) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 C72 C73 116.8(3) . . ?
C71 C72 C78 121.4(3) . . ?
C73 C72 C78 121.8(3) . . ?
C72 C73 C74 123.0(3) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 H73 118.5 . . ?
C73 C74 C69 119.6(2) . . ?
C73 C74 C81 116.6(2) . . ?
C69 C74 C81 123.8(2) . . ?
C70 C75 C76 112.3(2) . . ?
C70 C75 C77 110.9(3) . . ?
C76 C75 C77 111.2(3) . . ?
C70 C75 H75 107.4 . . ?
C76 C75 H75 107.4 . . ?
C77 C75 H75 107.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C72 111.0(3) . . ?
C80 C78 C79 111.4(3) . . ?
C72 C78 C79 111.5(3) . . ?
C80 C78 H78 107.6 . . ?
C72 C78 H78 107.6 . . ?
C79 C78 H78 107.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C82 108.7(2) . . ?
C83 C81 C74 111.9(2) . . ?
C82 C81 C74 112.4(2) . . ?
C83 C81 H81 107.9 . . ?
C82 C81 H81 107.9 . . ?
C74 C81 H81 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 117.3(2) . . ?
C89 C84 Si5 116.0(2) . . ?
C85 C84 Si5 126.6(2) . . ?
C86 C85 C84 119.9(3) . . ?
C86 C85 C90 116.8(3) . . ?
C84 C85 C90 123.4(2) . . ?
C87 C86 C85 122.7(3) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
C86 C87 C88 117.2(3) . . ?
C86 C87 C93 120.8(3) . . ?
C88 C87 C93 122.0(3) . . ?
C87 C88 C89 122.3(3) . . ?
C87 C88 H88 118.8 . . ?
C89 C88 H88 118.8 . . ?
C88 C89 C84 120.6(3) . . ?
C88 C89 C96 117.2(3) . . ?
C84 C89 C96 122.2(3) . . ?
C85 C90 C91 111.8(2) . . ?
C85 C90 C92 112.6(3) . . ?
C91 C90 C92 109.5(2) . . ?
C85 C90 H90 107.6 . . ?
C91 C90 H90 107.6 . . ?
C92 C90 H90 107.6 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95B C93 C94 126.4(7) . . ?
C95A C93 C94 116.5(5) . . ?
C95B C93 C87 116.9(7) . . ?
C95A C93 C87 116.0(4) . . ?
C94 C93 C87 111.4(3) . . ?
C95A C93 H93A 103.6 . . ?
C94 C93 H93A 103.6 . . ?
C87 C93 H93A 103.6 . . ?
C95B C93 H93B 97.7 . . ?
C94 C93 H93B 97.7 . . ?
C87 C93 H93B 97.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95A H95A 109.5 . . ?
C93 C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
C93 C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C93 C95B H95D 109.5 . . ?
C93 C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93 C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C89 C96 C97 111.9(3) . . ?
C89 C96 C98 111.5(3) . . ?
C97 C96 C98 112.1(3) . . ?
C89 C96 H96 107.0 . . ?
C97 C96 H96 107.0 . . ?
C98 C96 H96 107.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C02_1 C01_1 H01A_1 109.5 . . ?
C02_1 C01_1 H01B_1 109.5 . . ?
H01A_1 C01_1 H01B_1 109.5 . . ?
C02_1 C01_1 H01C_1 109.5 . . ?
H01A_1 C01_1 H01C_1 109.5 . . ?
H01B_1 C01_1 H01C_1 109.5 . . ?
C02_1 C01_1 H06C_1 59.4(11) . 3_675 ?
H01A_1 C01_1 H06C_1 100.8 . 3_675 ?
H01B_1 C01_1 H06C_1 57.2 . 3_675 ?
H01C_1 C01_1 H06C_1 149.7 . 3_675 ?
C03_1 C02_1 C01_1 134.3(14) . . ?
C03_1 C02_1 H02A_1 103.6 . . ?
C01_1 C02_1 H02A_1 103.6 . . ?
C03_1 C02_1 H02B_1 103.6 . . ?
C01_1 C02_1 H02B_1 103.6 . . ?
H02A_1 C02_1 H02B_1 105.3 . . ?
C03_1 C02_1 H06C_1 116.0(15) . 3_675 ?
C01_1 C02_1 H06C_1 49.9(10) . 3_675 ?
H02A_1 C02_1 H06C_1 63.5 . 3_675 ?
H02B_1 C02_1 H06C_1 140.3 . 3_675 ?
C02_1 C03_1 C04_1 140.5(12) . . ?
C02_1 C03_1 H03A_1 101.9 . . ?
C04_1 C03_1 H03A_1 101.9 . . ?
C02_1 C03_1 H03B_1 101.9 . . ?
C04_1 C03_1 H03B_1 101.9 . . ?
H03A_1 C03_1 H03B_1 104.7 . . ?
C02_1 C03_1 H04B_1 133.8(14) . 3_675 ?
C04_1 C03_1 H04B_1 54.5(11) . 3_675 ?
H03A_1 C03_1 H04B_1 48.0 . 3_675 ?
H03B_1 C03_1 H04B_1 117.8 . 3_675 ?
C05_1 C04_1 C03_1 132.7(13) . . ?
C05_1 C04_1 H04A_1 104.1 . . ?
C03_1 C04_1 H04A_1 104.1 . . ?
C05_1 C04_1 H04B_1 104.1 . . ?
C03_1 C04_1 H04B_1 104.1 . . ?
H04A_1 C04_1 H04B_1 105.5 . . ?
C05_1 C04_1 H04B_1 103.3(17) . 3_675 ?
C03_1 C04_1 H04B_1 51.7(9) . 3_675 ?
H04A_1 C04_1 H04B_1 72.7 . 3_675 ?
H04B_1 C04_1 H04B_1 152.1 . 3_675 ?
C04_1 C05_1 C06_1 137.7(15) . . ?
C04_1 C05_1 H05A_1 102.7 . . ?
C06_1 C05_1 H05A_1 102.7 . . ?
C04_1 C05_1 H05B_1 102.7 . . ?
C06_1 C05_1 H05B_1 102.7 . . ?
H05A_1 C05_1 H05B_1 105.0 . . ?
C04_1 C05_1 H02B_1 114.4(13) . 3_675 ?
C06_1 C05_1 H02B_1 52.0(9) . 3_675 ?
H05A_1 C05_1 H02B_1 63.2 . 3_675 ?
H05B_1 C05_1 H02B_1 142.6 . 3_675 ?
C05_1 C06_1 H06A_1 109.5 . . ?
C05_1 C06_1 H06B_1 109.5 . . ?
H06A_1 C06_1 H06B_1 109.5 . . ?
C05_1 C06_1 H06C_1 109.5 . . ?
H06A_1 C06_1 H06C_1 109.5 . . ?
H06B_1 C06_1 H06C_1 109.5 . . ?
C05_1 C06_1 H02B_1 63.8(10) . 3_675 ?
H06A_1 C06_1 H02B_1 102.4 . 3_675 ?
H06B_1 C06_1 H02B_1 51.9 . 3_675 ?
H06C_1 C06_1 H02B_1 147.5 . 3_675 ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.071


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