# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1948965'
loop_
_audit_author_name
_audit_author_address
'Dieter Schollmeyer'
;University of Mainz Institut of Organic Chemistry
Germany
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2019-11-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
tris[1,3-bis(4-triisopropylsilylethynylphenyl)benzimidazolyl]iridium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C123 H159 Ir N6 Si6, C H2 Cl2'
_chemical_formula_sum            'C124 H161 Cl2 Ir N6 Si6'
_chemical_formula_weight         2167.22

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'
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'
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'

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

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

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

_cell_length_a                   13.9333(4)
_cell_length_b                   20.7812(6)
_cell_length_c                   23.3259(6)
_cell_angle_alpha                108.091(2)
_cell_angle_beta                 101.797(2)
_cell_angle_gamma                94.351(2)
_cell_volume                     6213.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    134269
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.18

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             2284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.920
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_T_max  0.8321
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0815
1 0 0 0.0815
0 -1 1 0.0980
0 1 -1 0.0980
0 -1 -3 0.4560
0 1 3 0.4560

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 386 frames, detector distance = 80 mm
;
_diffrn_reflns_number            82904
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30419
_reflns_number_gt                23140
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1179P)²+19.5619P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         30419
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2308
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.047
_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
Ir01 Ir 0.43121(2) 0.72014(2) 0.24665(2) 0.04685(10) Uani 1 1 d . . . . .
Si1A Si -0.00984(19) 0.39399(12) 0.06652(13) 0.0812(7) Uani 1 1 d . . . . .
Si1B Si 0.6108(2) 0.35773(13) 0.19727(14) 0.0859(7) Uani 1 1 d . . . . .
Si1C Si 0.2322(3) 0.4970(2) 0.4497(3) 0.1334(15) Uani 1 1 d . . . . .
Si2A Si 0.8659(3) 1.14160(16) 0.51962(15) 0.0773(12) Uani 0.734(6) 1 d . . P A
1
Si2D Si 0.8059(6) 1.1569(4) 0.4862(4) 0.061(2) Uani 0.266(6) 1 d . . P A 2
Si2B Si 0.0568(2) 1.11530(16) 0.27115(14) 0.0877(8) Uani 1 1 d . . . . .
Si2C Si 0.71112(15) 0.95489(11) -0.01028(11) 0.0644(5) Uani 1 1 d . . . . .
C1A C 0.5350(4) 0.7275(3) 0.1975(3) 0.0519(14) Uani 1 1 d . . . . .
N2A N 0.5258(4) 0.6753(3) 0.1421(2) 0.0502(11) Uani 1 1 d . . . . .
C3A C 0.6028(5) 0.6845(3) 0.1141(3) 0.0589(16) Uani 1 1 d . . . . .
C4A C 0.6271(6) 0.6482(4) 0.0587(4) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.5858 0.6078 0.0301 0.084 Uiso 1 1 calc R U . . .
C5A C 0.7136(6) 0.6735(4) 0.0473(4) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.7320 0.6494 0.0103 0.094 Uiso 1 1 calc R U . . .
C6A C 0.7750(7) 0.7334(4) 0.0884(5) 0.082(3) Uani 1 1 d . . . . .
H6A H 0.8335 0.7494 0.0790 0.098 Uiso 1 1 calc R U . . .
C7A C 0.7497(6) 0.7696(4) 0.1436(4) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.7904 0.8101 0.1723 0.085 Uiso 1 1 calc R U . . .
C8A C 0.6632(5) 0.7441(4) 0.1544(4) 0.0620(17) Uani 1 1 d . . . . .
N9A N 0.6205(4) 0.7680(3) 0.2049(3) 0.0536(12) Uani 1 1 d . . . . .
C10A C 0.4403(5) 0.6239(3) 0.1233(3) 0.0524(14) Uani 1 1 d . . . . .
C11A C 0.3828(4) 0.6334(3) 0.1679(3) 0.0504(13) Uani 1 1 d . . . . .
C12A C 0.2996(5) 0.5843(3) 0.1523(3) 0.0560(15) Uani 1 1 d . . . . .
H12A H 0.2586 0.5882 0.1807 0.067 Uiso 1 1 calc R U . . .
C13A C 0.2738(5) 0.5292(3) 0.0960(3) 0.0603(16) Uani 1 1 d . . . . .
C14A C 0.3327(5) 0.5224(4) 0.0536(4) 0.0626(17) Uani 1 1 d . . . . .
H14A H 0.3154 0.4851 0.0155 0.075 Uiso 1 1 calc R U . . .
C15A C 0.4173(5) 0.5702(3) 0.0666(4) 0.0623(17) Uani 1 1 d . . . . .
H15A H 0.4579 0.5662 0.0379 0.075 Uiso 1 1 calc R U . . .
C16A C 0.1851(6) 0.4809(4) 0.0833(4) 0.0660(18) Uani 1 1 d . . . . .
C17A C 0.1108(6) 0.4430(4) 0.0752(4) 0.073(2) Uani 1 1 d . . . . .
C18A C -0.0810(7) 0.3781(6) -0.0140(5) 0.105(3) Uani 1 1 d D U . . .
H18A H -0.0901 0.4244 -0.0167 0.126 Uiso 1 1 calc R U . . .
C19A C -0.0276(10) 0.3467(9) -0.0632(6) 0.155(6) Uani 1 1 d D U . . .
H19A H 0.0394 0.3722 -0.0522 0.233 Uiso 1 1 calc R U . . .
H19B H -0.0235 0.2989 -0.0664 0.233 Uiso 1 1 calc R U . . .
H19C H -0.0640 0.3486 -0.1032 0.233 Uiso 1 1 calc R U . . .
C20A C -0.1875(7) 0.3382(5) -0.0308(6) 0.110(4) Uani 1 1 d D U . . .
H20A H -0.2216 0.3590 0.0016 0.165 Uiso 1 1 calc R U . . .
H20B H -0.2242 0.3401 -0.0707 0.165 Uiso 1 1 calc R U . . .
H20C H -0.1837 0.2904 -0.0339 0.165 Uiso 1 1 calc R U . . .
C21A C -0.0746(10) 0.4489(6) 0.1225(7) 0.159(6) Uani 1 1 d D U . . .
H21A H -0.1401 0.4225 0.1184 0.190 Uiso 1 1 calc R U . . .
C22A C -0.0142(13) 0.4680(8) 0.1895(7) 0.186(7) Uani 1 1 d D U . . .
H22A H -0.0034 0.4262 0.1994 0.279 Uiso 1 1 calc R U . . .
H22B H 0.0499 0.4946 0.1944 0.279 Uiso 1 1 calc R U . . .
H22C H -0.0505 0.4954 0.2177 0.279 Uiso 1 1 calc R U . . .
C23A C -0.0933(14) 0.5139(8) 0.1051(9) 0.194(7) Uani 1 1 d D U . . .
H23A H -0.1321 0.5005 0.0621 0.291 Uiso 1 1 calc R U . . .
H23B H -0.1301 0.5416 0.1329 0.291 Uiso 1 1 calc R U . . .
H23C H -0.0297 0.5408 0.1096 0.291 Uiso 1 1 calc R U . . .
C24A C 0.0117(8) 0.3145(6) 0.0840(6) 0.108(3) Uani 1 1 d D U . . .
H24A H 0.0242 0.2833 0.0448 0.129 Uiso 0.45 1 calc R U P B 1
H24D H 0.0617 0.3299 0.1248 0.129 Uiso 0.55 1 calc R U P C 2
C25A C -0.0763(10) 0.2746(7) 0.0940(8) 0.148(5) Uani 1 1 d D U . . .
H25A H -0.1080 0.3061 0.1226 0.222 Uiso 1 1 calc R U . . .
H25B H -0.1244 0.2521 0.0541 0.222 Uiso 1 1 calc R U . . .
H25C H -0.0531 0.2400 0.1118 0.222 Uiso 1 1 calc R U . . .
C26A C 0.1082(15) 0.3225(16) 0.1332(14) 0.130(11) Uani 0.45 1 d D U P D 1
H26A H 0.1622 0.3484 0.1247 0.195 Uiso 0.45 1 calc R U P D 1
H26B H 0.0991 0.3471 0.1745 0.195 Uiso 0.45 1 calc R U P D 1
H26C H 0.1249 0.2772 0.1318 0.195 Uiso 0.45 1 calc R U P D 1
C26D C 0.058(2) 0.2645(11) 0.0399(12) 0.137(8) Uani 0.55 1 d D U P D 2
H26D H 0.1151 0.2889 0.0327 0.205 Uiso 0.55 1 calc R U P D 2
H26E H 0.0806 0.2299 0.0580 0.205 Uiso 0.55 1 calc R U P D 2
H26F H 0.0093 0.2420 0.0003 0.205 Uiso 0.55 1 calc R U P D 2
C27A C 0.6642(5) 0.8301(3) 0.2574(3) 0.0559(16) Uani 1 1 d . . . . .
C28A C 0.6598(5) 0.8918(4) 0.2451(4) 0.0604(16) Uani 1 1 d . . . . .
H28A H 0.6291 0.8920 0.2048 0.073 Uiso 1 1 calc R U . . .
C29A C 0.7009(5) 0.9524(4) 0.2925(4) 0.0617(17) Uani 1 1 d . . . . .
H29A H 0.6985 0.9946 0.2849 0.074 Uiso 1 1 calc R U . . .
C30A C 0.7459(5) 0.9521(3) 0.3515(3) 0.0574(15) Uani 1 1 d . . . . .
C31A C 0.7503(5) 0.8895(4) 0.3607(4) 0.0629(17) Uani 1 1 d . . . . .
H31A H 0.7816 0.8881 0.4004 0.076 Uiso 1 1 calc R U . . .
C32A C 0.7097(5) 0.8291(3) 0.3127(4) 0.0628(17) Uani 1 1 d . . . . .
H32A H 0.7145 0.7865 0.3194 0.075 Uiso 1 1 calc R U . . .
C33A C 0.7841(6) 1.0159(4) 0.4021(4) 0.0665(18) Uani 1 1 d . . . . .
C34A C 0.8136(7) 1.0682(4) 0.4437(4) 0.084(3) Uani 1 1 d . . . . .
C35A C 0.8928(7) 1.1044(5) 0.5839(4) 0.065(2) Uani 0.734(6) 1 d D U P A 1
H35A H 0.8275 1.0963 0.5940 0.078 Uiso 0.734(6) 1 calc R U P A 1
C36A C 0.9288(10) 1.0358(6) 0.5686(6) 0.088(3) Uani 0.734(6) 1 d D U P A 1
H36A H 0.8858 1.0043 0.5297 0.132 Uiso 0.734(6) 1 calc R U P A 1
H36B H 0.9970 1.0414 0.5639 0.132 Uiso 0.734(6) 1 calc R U P A 1
H36C H 0.9271 1.0172 0.6022 0.132 Uiso 0.734(6) 1 calc R U P A 1
C37A C 0.9613(10) 1.1526(7) 0.6448(5) 0.090(4) Uani 0.734(6) 1 d D U P A 1
H37A H 0.9390 1.1975 0.6556 0.134 Uiso 0.734(6) 1 calc R U P A 1
H37B H 0.9594 1.1334 0.6781 0.134 Uiso 0.734(6) 1 calc R U P A 1
H37C H 1.0293 1.1577 0.6398 0.134 Uiso 0.734(6) 1 calc R U P A 1
C38A C 0.9717(11) 1.1903(8) 0.5110(8) 0.162(6) Uani 1 1 d D U . . .
H38A H 0.9481 1.1987 0.4709 0.194 Uiso 1 1 calc R U . A 1
C39A C 1.0143(17) 1.2611(9) 0.5583(9) 0.227(10) Uani 1 1 d D U . . .
H39A H 0.9606 1.2884 0.5644 0.341 Uiso 1 1 calc R U . . .
H39B H 1.0471 1.2565 0.5980 0.341 Uiso 1 1 calc R U . . .
H39C H 1.0627 1.2839 0.5430 0.341 Uiso 1 1 calc R U . . .
C40A C 1.0524(12) 1.1461(8) 0.5002(8) 0.164(6) Uani 1 1 d D U . . .
H40A H 1.0229 1.1011 0.4697 0.245 Uiso 1 1 calc R U . . .
H40B H 1.1010 1.1681 0.4844 0.245 Uiso 1 1 calc R U . . .
H40C H 1.0854 1.1407 0.5394 0.245 Uiso 1 1 calc R U . . .
C41A C 0.7646(11) 1.1979(6) 0.5324(7) 0.097(4) Uani 0.734(6) 1 d D U P A 1
H41A H 0.7862 1.2323 0.5752 0.116 Uiso 0.734(6) 1 calc R U P A 1
C42A C 0.6668(11) 1.1584(9) 0.5266(9) 0.103(5) Uani 0.734(6) 1 d D U P A 1
H42A H 0.6745 1.1336 0.5564 0.154 Uiso 0.734(6) 1 calc R U P A 1
H42B H 0.6188 1.1900 0.5353 0.154 Uiso 0.734(6) 1 calc R U P A 1
H42C H 0.6430 1.1256 0.4844 0.154 Uiso 0.734(6) 1 calc R U P A 1
C43A C 0.7517(18) 1.2368(11) 0.4852(10) 0.151(8) Uani 0.734(6) 1 d D U P A 1
H43A H 0.8156 1.2628 0.4887 0.227 Uiso 0.734(6) 1 calc R U P A 1
H43B H 0.7277 1.2040 0.4430 0.227 Uiso 0.734(6) 1 calc R U P A 1
H43C H 0.7036 1.2683 0.4939 0.227 Uiso 0.734(6) 1 calc R U P A 1
C35D C 0.840(2) 1.2216(12) 0.4525(14) 0.081(8) Uani 0.266(6) 1 d D U P A 2
H35D H 0.8991 1.2080 0.4363 0.097 Uiso 0.266(6) 1 calc R U P A 2
C36D C 0.761(3) 1.220(2) 0.3962(16) 0.108(11) Uani 0.266(6) 1 d D U P A 2
H36J H 0.7402 1.1724 0.3680 0.162 Uiso 0.266(6) 1 calc R U P A 2
H36K H 0.7031 1.2380 0.4098 0.162 Uiso 0.266(6) 1 calc R U P A 2
H36L H 0.7873 1.2477 0.3744 0.162 Uiso 0.266(6) 1 calc R U P A 2
C37D C 0.872(3) 1.2962(13) 0.4969(17) 0.094(10) Uani 0.266(6) 1 d D U P A 2
H37J H 0.9233 1.2972 0.5332 0.141 Uiso 0.266(6) 1 calc R U P A 2
H37K H 0.8991 1.3241 0.4753 0.141 Uiso 0.266(6) 1 calc R U P A 2
H37L H 0.8149 1.3144 0.5106 0.141 Uiso 0.266(6) 1 calc R U P A 2
C41D C 0.686(3) 1.1522(18) 0.5092(17) 0.095(11) Uani 0.266(6) 1 d D U P A 2
H41D H 0.6833 1.1144 0.5271 0.114 Uiso 0.266(6) 1 calc R U P A 2
C42D C 0.594(3) 1.1366(16) 0.4565(13) 0.088(9) Uani 0.266(6) 1 d D U P A 2
H42D H 0.5962 1.0944 0.4235 0.132 Uiso 0.266(6) 1 calc R U P A 2
H42E H 0.5346 1.1307 0.4721 0.132 Uiso 0.266(6) 1 calc R U P A 2
H42F H 0.5908 1.1746 0.4400 0.132 Uiso 0.266(6) 1 calc R U P A 2
C43D C 0.680(3) 1.2188(14) 0.5607(13) 0.084(9) Uani 0.266(6) 1 d D U P A 2
H43D H 0.7394 1.2295 0.5950 0.126 Uiso 0.266(6) 1 calc R U P A 2
H43E H 0.6771 1.2565 0.5438 0.126 Uiso 0.266(6) 1 calc R U P A 2
H43F H 0.6209 1.2126 0.5760 0.126 Uiso 0.266(6) 1 calc R U P A 2
C1B C 0.4936(4) 0.7953(3) 0.3312(3) 0.0485(13) Uani 1 1 d . . . . .
N2B N 0.5551(4) 0.7746(3) 0.3738(2) 0.0555(13) Uani 1 1 d . . . . .
C3B C 0.5947(5) 0.8289(4) 0.4293(3) 0.0595(16) Uani 1 1 d . . . . .
C4B C 0.6597(6) 0.8359(4) 0.4848(3) 0.0689(19) Uani 1 1 d . . . . .
H4B H 0.6872 0.7977 0.4919 0.083 Uiso 1 1 calc R U . . .
C5B C 0.6840(6) 0.9006(4) 0.5301(3) 0.070(2) Uani 1 1 d . . . . .
H5B H 0.7293 0.9066 0.5685 0.084 Uiso 1 1 calc R U . . .
C6B C 0.6435(6) 0.9566(4) 0.5205(3) 0.0641(17) Uani 1 1 d . . . . .
H6B H 0.6606 0.9999 0.5525 0.077 Uiso 1 1 calc R U . . .
C7B C 0.5783(5) 0.9499(4) 0.4646(3) 0.0561(15) Uani 1 1 d . . . . .
H7B H 0.5508 0.9879 0.4573 0.067 Uiso 1 1 calc R U . . .
C8B C 0.5554(5) 0.8853(3) 0.4199(3) 0.0537(14) Uani 1 1 d . . . . .
N9B N 0.4936(4) 0.8630(3) 0.3593(2) 0.0489(11) Uani 1 1 d . . . . .
C10B C 0.5711(5) 0.7045(4) 0.3548(3) 0.0607(16) Uani 1 1 d . . . . .
C11B C 0.5214(5) 0.6668(3) 0.2929(3) 0.0541(14) Uani 1 1 d . . . . .
C12B C 0.5328(6) 0.5995(4) 0.2712(4) 0.0627(17) Uani 1 1 d . . . . .
H12B H 0.5004 0.5728 0.2295 0.075 Uiso 1 1 calc R U . . .
C13B C 0.5912(7) 0.5684(4) 0.3089(4) 0.077(2) Uani 1 1 d . . . . .
C14B C 0.6377(8) 0.6073(5) 0.3700(5) 0.094(3) Uani 1 1 d . . . . .
H14B H 0.6767 0.5868 0.3960 0.113 Uiso 1 1 calc R U . . .
C15B C 0.6275(7) 0.6757(4) 0.3934(4) 0.083(3) Uani 1 1 d . . . . .
H15B H 0.6587 0.7022 0.4353 0.099 Uiso 1 1 calc R U . . .
C16B C 0.6045(7) 0.4983(4) 0.2807(4) 0.078(2) Uani 1 1 d . . . . .
C17B C 0.6140(7) 0.4414(4) 0.2529(4) 0.080(2) Uani 1 1 d . . . . .
C18B C 0.6476(9) 0.3713(6) 0.1266(5) 0.107(4) Uani 1 1 d D . . . .
H18B H 0.7210 0.3722 0.1339 0.128 Uiso 1 1 calc R U . . .
C19B C 0.6022(12) 0.3153(8) 0.0654(6) 0.153(6) Uani 1 1 d D . . . .
H19D H 0.6141 0.2708 0.0695 0.229 Uiso 1 1 calc R U . . .
H19E H 0.5307 0.3159 0.0539 0.229 Uiso 1 1 calc R U . . .
H19F H 0.6325 0.3227 0.0332 0.229 Uiso 1 1 calc R U . . .
C20B C 0.6266(14) 0.4402(7) 0.1174(7) 0.150(6) Uani 1 1 d D . . . .
H20D H 0.6550 0.4779 0.1564 0.225 Uiso 1 1 calc R U . . .
H20E H 0.6567 0.4465 0.0847 0.225 Uiso 1 1 calc R U . . .
H20F H 0.5548 0.4396 0.1054 0.225 Uiso 1 1 calc R U . . .
C21B C 0.6986(8) 0.3124(5) 0.2333(6) 0.106(3) Uani 1 1 d D . . . .
H21B H 0.6745 0.3057 0.2689 0.127 Uiso 1 1 calc R U . . .
C22B C 0.7060(11) 0.2408(5) 0.1897(9) 0.158(7) Uani 1 1 d D . . . .
H22D H 0.6397 0.2137 0.1723 0.237 Uiso 1 1 calc R U . . .
H22E H 0.7345 0.2456 0.1559 0.237 Uiso 1 1 calc R U . . .
H22F H 0.7486 0.2176 0.2132 0.237 Uiso 1 1 calc R U . . .
C23B C 0.8045(8) 0.3549(6) 0.2607(6) 0.112(4) Uani 1 1 d D . . . .
H23D H 0.8003 0.4005 0.2884 0.167 Uiso 1 1 calc R U . . .
H23E H 0.8468 0.3315 0.2841 0.167 Uiso 1 1 calc R U . . .
H23F H 0.8327 0.3595 0.2267 0.167 Uiso 1 1 calc R U . . .
C24B C 0.4787(8) 0.3141(6) 0.1737(7) 0.128(4) Uani 1 1 d D U . . .
H24B H 0.4729 0.2707 0.1383 0.154 Uiso 1 1 calc R U . . .
C25B C 0.4025(10) 0.3572(7) 0.1526(8) 0.156(5) Uani 1 1 d D U . . .
H25D H 0.4183 0.3692 0.1178 0.234 Uiso 1 1 calc R U . . .
H25E H 0.3359 0.3307 0.1395 0.234 Uiso 1 1 calc R U . . .
H25F H 0.4049 0.3992 0.1873 0.234 Uiso 1 1 calc R U . . .
C26B C 0.4542(12) 0.2954(8) 0.2279(8) 0.160(5) Uani 1 1 d D U . . .
H26G H 0.5026 0.2679 0.2413 0.240 Uiso 1 1 calc R U . . .
H26H H 0.4566 0.3373 0.2625 0.240 Uiso 1 1 calc R U . . .
H26I H 0.3875 0.2689 0.2147 0.240 Uiso 1 1 calc R U . . .
C27B C 0.4280(4) 0.9054(3) 0.3386(3) 0.0467(12) Uani 1 1 d . . . . .
C28B C 0.3267(4) 0.8863(3) 0.3267(3) 0.0484(12) Uani 1 1 d . . . . .
H28B H 0.3009 0.8438 0.3292 0.058 Uiso 1 1 calc R U . . .
C29B C 0.2635(5) 0.9293(3) 0.3113(3) 0.0523(13) Uani 1 1 d . . . . .
H29B H 0.1939 0.9156 0.3021 0.063 Uiso 1 1 calc R U . . .
C30B C 0.3000(5) 0.9929(3) 0.3090(3) 0.0548(14) Uani 1 1 d . . . . .
C31B C 0.4025(5) 1.0117(3) 0.3223(3) 0.0556(14) Uani 1 1 d . . . . .
H31B H 0.4288 1.0549 0.3215 0.067 Uiso 1 1 calc R U . . .
C32B C 0.4661(5) 0.9679(3) 0.3365(3) 0.0538(14) Uani 1 1 d . . . . .
H32B H 0.5358 0.9806 0.3447 0.065 Uiso 1 1 calc R U . . .
C33B C 0.2314(6) 1.0383(4) 0.2958(3) 0.0622(16) Uani 1 1 d . . . . .
C34B C 0.1679(7) 1.0729(4) 0.2860(4) 0.072(2) Uani 1 1 d . . . . .
C35B C -0.0558(8) 1.0427(7) 0.2353(6) 0.103(3) Uani 1 1 d . . . . .
H35B H -0.0439 1.0121 0.1956 0.123 Uiso 1 1 calc R U . . .
C36B C -0.1543(9) 1.0692(9) 0.2175(7) 0.139(5) Uani 1 1 d . . . . .
H36D H -0.1473 1.0966 0.1908 0.208 Uiso 1 1 calc R U . . .
H36E H -0.2073 1.0302 0.1952 0.208 Uiso 1 1 calc R U . . .
H36F H -0.1711 1.0976 0.2553 0.208 Uiso 1 1 calc R U . . .
C37B C -0.0587(10) 1.0011(8) 0.2753(7) 0.130(5) Uani 1 1 d . . . . .
H37D H 0.0059 0.9860 0.2847 0.195 Uiso 1 1 calc R U . . .
H37E H -0.0739 1.0283 0.3140 0.195 Uiso 1 1 calc R U . . .
H37F H -0.1101 0.9610 0.2540 0.195 Uiso 1 1 calc R U . . .
C38B C 0.0408(9) 1.1717(6) 0.3457(6) 0.103(3) Uani 1 1 d . . . . .
H38B H 0.0122 1.1438 0.3679 0.123 Uiso 1 1 calc R U . . .
C39B C 0.1475(13) 1.2158(8) 0.3886(8) 0.159(7) Uani 1 1 d . . . . .
H39D H 0.1938 1.1844 0.3960 0.239 Uiso 1 1 calc R U . . .
H39E H 0.1742 1.2441 0.3671 0.239 Uiso 1 1 calc R U . . .
H39F H 0.1385 1.2453 0.4284 0.239 Uiso 1 1 calc R U . . .
C40B C -0.0263(14) 1.2254(9) 0.3368(8) 0.167(8) Uani 1 1 d . . . . .
H40D H -0.0921 1.2020 0.3113 0.250 Uiso 1 1 calc R U . . .
H40E H -0.0326 1.2547 0.3775 0.250 Uiso 1 1 calc R U . . .
H40F H 0.0031 1.2535 0.3162 0.250 Uiso 1 1 calc R U . . .
C41B C 0.0736(10) 1.1564(8) 0.2130(7) 0.115(4) Uani 1 1 d . . . . .
H41B H 0.0198 1.1853 0.2098 0.138 Uiso 1 1 calc R U . . .
C42B C 0.0605(10) 1.1024(10) 0.1474(6) 0.141(6) Uani 1 1 d . . . . .
H42G H -0.0035 1.0728 0.1357 0.211 Uiso 1 1 calc R U . . .
H42H H 0.0627 1.1258 0.1170 0.211 Uiso 1 1 calc R U . . .
H42I H 0.1141 1.0745 0.1481 0.211 Uiso 1 1 calc R U . . .
C43B C 0.1722(14) 1.2045(8) 0.2342(9) 0.164(7) Uani 1 1 d . . . . .
H43G H 0.1773 1.2375 0.2756 0.246 Uiso 1 1 calc R U . . .
H43H H 0.2271 1.1777 0.2359 0.246 Uiso 1 1 calc R U . . .
H43I H 0.1756 1.2290 0.2048 0.246 Uiso 1 1 calc R U . . .
C1C C 0.3217(4) 0.7654(3) 0.2090(3) 0.0480(12) Uani 1 1 d . . . . .
N2C N 0.2298(4) 0.7516(3) 0.2187(3) 0.0519(11) Uani 1 1 d . . . . .
C3C C 0.1637(5) 0.7894(4) 0.1945(3) 0.0565(15) Uani 1 1 d . . . . .
C4C C 0.0661(5) 0.7992(4) 0.1958(4) 0.0695(19) Uani 1 1 d . . . . .
H4C H 0.0282 0.7757 0.2147 0.083 Uiso 1 1 calc R U . . .
C5C C 0.0263(6) 0.8450(5) 0.1680(5) 0.082(2) Uani 1 1 d . . . . .
H5C H -0.0398 0.8530 0.1687 0.098 Uiso 1 1 calc R U . . .
C6C C 0.0788(6) 0.8786(5) 0.1401(5) 0.083(3) Uani 1 1 d . . . . .
H6C H 0.0488 0.9097 0.1223 0.100 Uiso 1 1 calc R U . . .
C7C C 0.1747(5) 0.8686(5) 0.1370(4) 0.071(2) Uani 1 1 d . . . . .
H7C H 0.2107 0.8908 0.1162 0.086 Uiso 1 1 calc R U . . .
C8C C 0.2153(5) 0.8250(4) 0.1656(3) 0.0587(15) Uani 1 1 d . . . . .
N9C N 0.3118(4) 0.8080(3) 0.1748(2) 0.0506(11) Uani 1 1 d . . . . .
C10C C 0.2221(5) 0.7113(3) 0.2577(3) 0.0538(14) Uani 1 1 d . . . . .
C11C C 0.3128(4) 0.6931(3) 0.2815(3) 0.0502(13) Uani 1 1 d . . . . .
C12C C 0.3099(6) 0.6538(3) 0.3196(3) 0.0600(16) Uani 1 1 d . . . . .
H12C H 0.3695 0.6407 0.3375 0.072 Uiso 1 1 calc R U . . .
C13C C 0.2202(7) 0.6327(4) 0.3324(4) 0.070(2) Uani 1 1 d . . . . .
C14C C 0.1325(6) 0.6488(4) 0.3050(4) 0.070(2) Uani 1 1 d . . . . .
H14C H 0.0720 0.6329 0.3123 0.083 Uiso 1 1 calc R U . . .
C15C C 0.1318(5) 0.6882(4) 0.2668(4) 0.0627(17) Uani 1 1 d . . . . .
H15C H 0.0715 0.6992 0.2473 0.075 Uiso 1 1 calc R U . . .
C16C C 0.2210(7) 0.5906(5) 0.3721(5) 0.082(2) Uani 1 1 d . . . . .
C17C C 0.2236(9) 0.5565(6) 0.4052(6) 0.103(3) Uani 1 1 d . . . . .
C18C C 0.297(2) 0.4269(17) 0.4078(15) 0.271(14) Uani 1 1 d D U . . .
H18C H 0.3080 0.3904 0.4270 0.325 Uiso 0.34 1 calc R U P E 1
H18F H 0.2524 0.3987 0.3666 0.325 Uiso 0.66 1 calc R U P F 2
C19C C 0.389(3) 0.462(2) 0.399(2) 0.42(3) Uani 1 1 d D U . . .
H19G H 0.4395 0.4781 0.4382 0.623 Uiso 1 1 calc R U . . .
H19H H 0.4140 0.4296 0.3671 0.623 Uiso 1 1 calc R U . . .
H19I H 0.3725 0.5011 0.3857 0.623 Uiso 1 1 calc R U . . .
C20C C 0.221(4) 0.403(4) 0.343(2) 0.25(4) Uani 0.34 1 d D U P G 1
H20G H 0.1589 0.3797 0.3464 0.375 Uiso 0.34 1 calc R U P G 1
H20H H 0.2067 0.4430 0.3309 0.375 Uiso 0.34 1 calc R U P G 1
H20I H 0.2482 0.3715 0.3123 0.375 Uiso 0.34 1 calc R U P G 1
C20F C 0.3290 0.3799(15) 0.4478(15) 0.197(13) Uani 0.66 1 d D U P G 2
H20J H 0.2700 0.3568 0.4539 0.295 Uiso 0.66 1 calc R U P G 2
H20K H 0.3656 0.3457 0.4260 0.295 Uiso 0.66 1 calc R U P G 2
H20L H 0.3715 0.4081 0.4882 0.295 Uiso 0.66 1 calc R U P G 2
C21C C 0.294(2) 0.5446(12) 0.5380(13) 0.219(10) Uani 1 1 d D U . . .
H21C H 0.3068 0.5129 0.5623 0.263 Uiso 1 1 calc R U . . .
C22C C 0.389(2) 0.588(2) 0.539(2) 0.45(3) Uani 1 1 d D U . . .
H22G H 0.4359 0.5580 0.5243 0.669 Uiso 1 1 calc R U . . .
H22H H 0.3723 0.6151 0.5114 0.669 Uiso 1 1 calc R U . . .
H22I H 0.4184 0.6189 0.5813 0.669 Uiso 1 1 calc R U . . .
C23C C 0.224(2) 0.5957(17) 0.5613(16) 0.314(17) Uani 1 1 d D U . . .
H23G H 0.1617 0.5703 0.5617 0.470 Uiso 1 1 calc R U . . .
H23H H 0.2556 0.6264 0.6035 0.470 Uiso 1 1 calc R U . . .
H23I H 0.2094 0.6227 0.5336 0.470 Uiso 1 1 calc R U . . .
C24C C 0.1132(17) 0.4679(11) 0.4581(11) 0.205(9) Uani 1 1 d D U . . .
H24C H 0.0906 0.5093 0.4840 0.246 Uiso 1 1 calc R U . . .
C25C C 0.038(2) 0.4431(15) 0.3953(11) 0.259(13) Uani 1 1 d D U . . .
H25G H 0.0411 0.4779 0.3752 0.389 Uiso 1 1 calc R U . . .
H25H H 0.0539 0.4003 0.3690 0.389 Uiso 1 1 calc R U . . .
H25I H -0.0286 0.4351 0.4015 0.389 Uiso 1 1 calc R U . . .
C26C C 0.114(2) 0.4159(12) 0.4938(12) 0.264(15) Uani 1 1 d D . . . .
H26J H 0.1635 0.4346 0.5336 0.396 Uiso 1 1 calc R U . . .
H26K H 0.0484 0.4075 0.5014 0.396 Uiso 1 1 calc R U . . .
H26L H 0.1309 0.3727 0.4689 0.396 Uiso 1 1 calc R U . . .
C27C C 0.3854(5) 0.8352(4) 0.1504(3) 0.0542(14) Uani 1 1 d . . . . .
C28C C 0.4154(5) 0.9050(4) 0.1717(3) 0.0576(15) Uani 1 1 d . . . . .
H28C H 0.3911 0.9338 0.2043 0.069 Uiso 1 1 calc R U . . .
C29C C 0.4807(6) 0.9327(4) 0.1456(3) 0.0623(16) Uani 1 1 d . . . . .
H29C H 0.5021 0.9807 0.1607 0.075 Uiso 1 1 calc R U . . .
C30C C 0.5161(5) 0.8910(4) 0.0972(4) 0.0635(17) Uani 1 1 d . . . . .
C31C C 0.4855(5) 0.8199(4) 0.0768(3) 0.0605(16) Uani 1 1 d . . . . .
H31C H 0.5106 0.7906 0.0450 0.073 Uiso 1 1 calc R U . . .
C32C C 0.4193(5) 0.7922(4) 0.1028(3) 0.0575(15) Uani 1 1 d . . . . .
H32C H 0.3973 0.7442 0.0881 0.069 Uiso 1 1 calc R U . . .
C33C C 0.5827(6) 0.9189(4) 0.0673(4) 0.0692(19) Uani 1 1 d . . . . .
C34C C 0.6328(6) 0.9403(4) 0.0411(4) 0.0661(18) Uani 1 1 d . . . . .
C35C C 0.7895(7) 0.8849(5) -0.0212(4) 0.083(2) Uani 1 1 d D . . . .
H35C H 0.8306 0.8898 -0.0505 0.100 Uiso 1 1 calc R U . . .
C36C C 0.7273(9) 0.8139(5) -0.0484(6) 0.123(5) Uani 1 1 d D . . . .
H36G H 0.6826 0.8096 -0.0882 0.184 Uiso 1 1 calc R U . . .
H36H H 0.7712 0.7790 -0.0550 0.184 Uiso 1 1 calc R U . . .
H36I H 0.6882 0.8077 -0.0196 0.184 Uiso 1 1 calc R U . . .
C37C C 0.8597(8) 0.8918(6) 0.0413(5) 0.114(4) Uani 1 1 d D . . . .
H37G H 0.8996 0.9374 0.0588 0.171 Uiso 1 1 calc R U . . .
H37H H 0.8206 0.8856 0.0702 0.171 Uiso 1 1 calc R U . . .
H37I H 0.9036 0.8569 0.0348 0.171 Uiso 1 1 calc R U . . .
C38C C 0.7893(6) 1.0402(4) 0.0266(4) 0.080(2) Uani 1 1 d D . . . .
H38C H 0.8234 1.0426 0.0695 0.096 Uiso 1 1 calc R U . . .
C39C C 0.8712(6) 1.0520(5) -0.0054(5) 0.084(3) Uani 1 1 d D . . . .
H39G H 0.9103 1.0143 -0.0099 0.126 Uiso 1 1 calc R U . . .
H39H H 0.8413 1.0541 -0.0465 0.126 Uiso 1 1 calc R U . . .
H39I H 0.9144 1.0953 0.0197 0.126 Uiso 1 1 calc R U . . .
C40C C 0.7264(9) 1.0992(5) 0.0344(8) 0.144(6) Uani 1 1 d D . . . .
H40G H 0.6744 1.0908 0.0549 0.217 Uiso 1 1 calc R U . . .
H40H H 0.7691 1.1426 0.0596 0.217 Uiso 1 1 calc R U . . .
H40I H 0.6959 1.1014 -0.0066 0.217 Uiso 1 1 calc R U . . .
C41C C 0.6231(6) 0.9493(4) -0.0865(4) 0.0695(19) Uani 1 1 d D . . . .
H41C H 0.6042 0.9960 -0.0804 0.083 Uiso 1 1 calc R U . . .
C42C C 0.5260(6) 0.9005(5) -0.1036(5) 0.086(3) Uani 1 1 d D . . . .
H42J H 0.4954 0.9108 -0.0681 0.130 Uiso 1 1 calc R U . . .
H42K H 0.4807 0.9063 -0.1392 0.130 Uiso 1 1 calc R U . . .
H42L H 0.5396 0.8532 -0.1144 0.130 Uiso 1 1 calc R U . . .
C43C C 0.6713(8) 0.9334(6) -0.1418(4) 0.090(3) Uani 1 1 d D . . . .
H43J H 0.7335 0.9648 -0.1307 0.135 Uiso 1 1 calc R U . . .
H43K H 0.6850 0.8861 -0.1527 0.135 Uiso 1 1 calc R U . . .
H43L H 0.6262 0.9392 -0.1774 0.135 Uiso 1 1 calc R U . . .
C1L C 0.7921(11) 0.6245(9) 0.2731(10) 0.161(7) Uani 1 1 d . . . . .
H1L1 H 0.7536 0.5872 0.2355 0.193 Uiso 1 1 calc R U . . .
H1L2 H 0.7440 0.6471 0.2956 0.193 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8505(3) 0.6804(2) 0.2513(3) 0.1443(15) Uani 1 1 d . . . . .
Cl2 Cl 0.8701(4) 0.5865(4) 0.3228(4) 0.206(3) Uani 1 1 d . . . . .


_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
Ir01 C1C 2.041(6) . ?
Ir01 C1A 2.045(7) . ?
Ir01 C1B 2.065(5) . ?
Ir01 C11A 2.081(6) . ?
Ir01 C11B 2.091(6) . ?
Ir01 C11C 2.096(6) . ?
Si1A C17A 1.838(8) . ?
Si1A C18A 1.849(12) . ?
Si1A C24A 1.850(12) . ?
Si1A C21A 1.880(13) . ?
Si1B C17B 1.809(9) . ?
Si1B C21B 1.826(12) . ?
Si1B C24B 1.880(12) . ?
Si1B C18B 1.916(12) . ?
Si1C C24C 1.79(2) . ?
Si1C C17C 1.841(11) . ?
Si1C C18C 1.89(3) . ?
Si1C C21C 1.96(3) . ?
Si2A C38A 1.805(14) . ?
Si2A C35A 1.876(11) . ?
Si2A C34A 1.903(9) . ?
Si2A C41A 1.912(14) . ?
Si2D C34A 1.824(12) . ?
Si2D C35D 1.83(3) . ?
Si2D C41D 1.86(4) . ?
Si2D C38A 2.262(16) . ?
Si2B C38B 1.839(12) . ?
Si2B C41B 1.856(11) . ?
Si2B C34B 1.863(9) . ?
Si2B C35B 1.938(12) . ?
Si2C C34C 1.852(8) . ?
Si2C C38C 1.857(8) . ?
Si2C C35C 1.869(10) . ?
Si2C C41C 1.907(8) . ?
C1A N9A 1.353(8) . ?
C1A N2A 1.380(8) . ?
N2A C3A 1.396(8) . ?
N2A C10A 1.432(8) . ?
C3A C8A 1.387(9) . ?
C3A C4A 1.402(10) . ?
C4A C5A 1.387(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.400(11) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.403(11) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.380(10) . ?
C7A H7A 0.9500 . ?
C8A N9A 1.399(9) . ?
N9A C27A 1.460(8) . ?
C10A C15A 1.397(9) . ?
C10A C11A 1.415(9) . ?
C11A C12A 1.391(8) . ?
C12A C13A 1.406(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.391(10) . ?
C13A C16A 1.449(9) . ?
C14A C15A 1.398(9) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.196(10) . ?
C18A C19A 1.502(12) . ?
C18A C20A 1.554(10) . ?
C18A H18A 1.0000 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.529(15) . ?
C21A C23A 1.551(15) . ?
C21A H21A 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C26D 1.507(14) . ?
C24A C25A 1.527(11) . ?
C24A C26A 1.541(14) . ?
C24A H24A 1.0000 . ?
C24A H24D 1.0000 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C27A C32A 1.324(11) . ?
C27A C28A 1.401(10) . ?
C28A C29A 1.379(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.391(11) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.388(10) . ?
C30A C33A 1.449(10) . ?
C31A C32A 1.383(10) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.186(11) . ?
C35A C36A 1.510(12) . ?
C35A C37A 1.533(11) . ?
C35A H35A 1.0000 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C40A 1.516(14) . ?
C38A C39A 1.525(13) . ?
C38A H38A 1.0000 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.495(14) . ?
C41A C43A 1.548(13) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C35D C36D 1.523(16) . ?
C35D C37D 1.543(15) . ?
C35D H35D 1.0000 . ?
C36D H36J 0.9800 . ?
C36D H36K 0.9800 . ?
C36D H36L 0.9800 . ?
C37D H37J 0.9800 . ?
C37D H37K 0.9800 . ?
C37D H37L 0.9800 . ?
C41D C42D 1.518(16) . ?
C41D C43D 1.544(16) . ?
C41D H41D 1.0000 . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 0.9800 . ?
C43D H43D 0.9800 . ?
C43D H43E 0.9800 . ?
C43D H43F 0.9800 . ?
C1B N9B 1.355(8) . ?
C1B N2B 1.372(8) . ?
N2B C3B 1.400(8) . ?
N2B C10B 1.435(8) . ?
C3B C4B 1.379(10) . ?
C3B C8B 1.388(10) . ?
C4B C5B 1.394(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.391(11) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.388(10) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.387(9) . ?
C7B H7B 0.9500 . ?
C8B N9B 1.410(8) . ?
N9B C27B 1.431(8) . ?
C10B C15B 1.380(11) . ?
C10B C11B 1.408(9) . ?
C11B C12B 1.366(9) . ?
C12B C13B 1.412(11) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.391(12) . ?
C13B C16B 1.442(11) . ?
C14B C15B 1.385(11) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.192(11) . ?
C18B C19B 1.510(12) . ?
C18B C20B 1.551(12) . ?
C18B H18B 1.0000 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.546(12) . ?
C21B C23B 1.559(13) . ?
C21B H21B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C26B 1.527(16) . ?
C24B C25B 1.541(15) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C27B C28B 1.383(8) . ?
C27B C32B 1.385(9) . ?
C28B C29B 1.375(9) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.400(9) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.397(10) . ?
C30B C33B 1.448(10) . ?
C31B C32B 1.384(10) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.212(11) . ?
C35B C37B 1.460(17) . ?
C35B C36B 1.544(16) . ?
C35B H35B 1.0000 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B C40B 1.544(16) . ?
C38B C39B 1.63(2) . ?
C38B H38B 1.0000 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C43B 1.53(2) . ?
C41B C42B 1.56(2) . ?
C41B H41B 1.0000 . ?
C42B H42G 0.9800 . ?
C42B H42H 0.9800 . ?
C42B H42I 0.9800 . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C1C N9C 1.360(8) . ?
C1C N2C 1.370(8) . ?
N2C C3C 1.398(9) . ?
N2C C10C 1.428(9) . ?
C3C C8C 1.395(10) . ?
C3C C4C 1.396(10) . ?
C4C C5C 1.397(12) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.358(13) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.381(11) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.372(11) . ?
C7C H7C 0.9500 . ?
C8C N9C 1.408(8) . ?
N9C C27C 1.430(8) . ?
C10C C15C 1.392(9) . ?
C10C C11C 1.401(9) . ?
C11C C12C 1.386(10) . ?
C12C C13C 1.411(11) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.376(12) . ?
C13C C16C 1.456(12) . ?
C14C C15C 1.383(11) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
C16C C17C 1.197(13) . ?
C18C C19C 1.511(15) . ?
C18C C20C 1.560(16) . ?
C18C C20F 1.576(15) . ?
C18C H18C 1.0000 . ?
C18C H18F 1.0000 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C20F H20J 0.9800 . ?
C20F H20K 0.9800 . ?
C20F H20L 0.9800 . ?
C21C C22C 1.535(16) . ?
C21C C23C 1.549(15) . ?
C21C H21C 1.0000 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C C25C 1.525(15) . ?
C24C C26C 1.554(14) . ?
C24C H24C 1.0000 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26J 0.9800 . ?
C26C H26K 0.9800 . ?
C26C H26L 0.9800 . ?
C27C C28C 1.380(10) . ?
C27C C32C 1.384(9) . ?
C28C C29C 1.377(10) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.398(11) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.406(11) . ?
C30C C33C 1.456(11) . ?
C31C C32C 1.384(9) . ?
C31C H31C 0.9500 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.163(10) . ?
C35C C36C 1.527(11) . ?
C35C C37C 1.540(10) . ?
C35C H35C 1.0000 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C37C H37G 0.9800 . ?
C37C H37H 0.9800 . ?
C37C H37I 0.9800 . ?
C38C C39C 1.530(10) . ?
C38C C40C 1.546(12) . ?
C38C H38C 1.0000 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C C42C 1.529(10) . ?
C41C C43C 1.532(11) . ?
C41C H41C 1.0000 . ?
C42C H42J 0.9800 . ?
C42C H42K 0.9800 . ?
C42C H42L 0.9800 . ?
C43C H43J 0.9800 . ?
C43C H43K 0.9800 . ?
C43C H43L 0.9800 . ?
C1L Cl1 1.633(17) . ?
C1L Cl2 1.825(18) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1C Ir01 C1A 101.9(3) . . ?
C1C Ir01 C1B 101.6(2) . . ?
C1A Ir01 C1B 101.8(2) . . ?
C1C Ir01 C11A 88.2(2) . . ?
C1A Ir01 C11A 77.9(2) . . ?
C1B Ir01 C11A 170.0(3) . . ?
C1C Ir01 C11B 168.4(3) . . ?
C1A Ir01 C11B 89.4(3) . . ?
C1B Ir01 C11B 78.4(3) . . ?
C11A Ir01 C11B 91.6(3) . . ?
C1C Ir01 C11C 77.9(3) . . ?
C1A Ir01 C11C 167.9(2) . . ?
C1B Ir01 C11C 90.1(2) . . ?
C11A Ir01 C11C 89.9(2) . . ?
C11B Ir01 C11C 90.5(3) . . ?
C17A Si1A C18A 106.5(4) . . ?
C17A Si1A C24A 108.6(5) . . ?
C18A Si1A C24A 113.3(5) . . ?
C17A Si1A C21A 107.9(4) . . ?
C18A Si1A C21A 109.4(7) . . ?
C24A Si1A C21A 110.9(7) . . ?
C17B Si1B C21B 108.7(5) . . ?
C17B Si1B C24B 106.6(5) . . ?
C21B Si1B C24B 113.7(6) . . ?
C17B Si1B C18B 107.4(5) . . ?
C21B Si1B C18B 110.9(5) . . ?
C24B Si1B C18B 109.4(6) . . ?
C24C Si1C C17C 111.7(8) . . ?
C24C Si1C C18C 114.5(13) . . ?
C17C Si1C C18C 105.3(9) . . ?
C24C Si1C C21C 97.7(12) . . ?
C17C Si1C C21C 111.6(9) . . ?
C18C Si1C C21C 116.1(13) . . ?
C38A Si2A C35A 114.9(7) . . ?
C38A Si2A C34A 108.2(6) . . ?
C35A Si2A C34A 108.1(5) . . ?
C38A Si2A C41A 109.5(7) . . ?
C35A Si2A C41A 108.9(6) . . ?
C34A Si2A C41A 107.0(6) . . ?
C34A Si2D C35D 116.9(10) . . ?
C34A Si2D C41D 104.3(11) . . ?
C35D Si2D C41D 120.6(17) . . ?
C34A Si2D C38A 94.0(6) . . ?
C35D Si2D C38A 68.0(11) . . ?
C41D Si2D C38A 150.6(12) . . ?
C38B Si2B C41B 116.6(6) . . ?
C38B Si2B C34B 109.0(5) . . ?
C41B Si2B C34B 106.7(5) . . ?
C38B Si2B C35B 108.4(6) . . ?
C41B Si2B C35B 109.5(6) . . ?
C34B Si2B C35B 106.2(5) . . ?
C34C Si2C C38C 110.0(4) . . ?
C34C Si2C C35C 106.1(4) . . ?
C38C Si2C C35C 110.9(4) . . ?
C34C Si2C C41C 106.7(4) . . ?
C38C Si2C C41C 111.1(4) . . ?
C35C Si2C C41C 111.7(4) . . ?
N9A C1A N2A 104.5(5) . . ?
N9A C1A Ir01 138.4(5) . . ?
N2A C1A Ir01 116.9(4) . . ?
C1A N2A C3A 111.7(5) . . ?
C1A N2A C10A 116.1(5) . . ?
C3A N2A C10A 132.2(5) . . ?
C8A C3A N2A 105.4(6) . . ?
C8A C3A C4A 120.0(6) . . ?
N2A C3A C4A 134.5(6) . . ?
C5A C4A C3A 117.4(7) . . ?
C5A C4A H4A 121.3 . . ?
C3A C4A H4A 121.3 . . ?
C4A C5A C6A 122.3(7) . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A H5A 118.8 . . ?
C5A C6A C7A 119.8(7) . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A H6A 120.1 . . ?
C8A C7A C6A 117.4(7) . . ?
C8A C7A H7A 121.3 . . ?
C6A C7A H7A 121.3 . . ?
C7A C8A C3A 123.0(7) . . ?
C7A C8A N9A 130.2(7) . . ?
C3A C8A N9A 106.7(6) . . ?
C1A N9A C8A 111.5(5) . . ?
C1A N9A C27A 125.9(5) . . ?
C8A N9A C27A 122.6(5) . . ?
C15A C10A C11A 124.1(6) . . ?
C15A C10A N2A 122.9(6) . . ?
C11A C10A N2A 113.0(5) . . ?
C12A C11A C10A 115.3(6) . . ?
C12A C11A Ir01 128.7(5) . . ?
C10A C11A Ir01 115.9(4) . . ?
C11A C12A C13A 122.6(6) . . ?
C11A C12A H12A 118.7 . . ?
C13A C12A H12A 118.7 . . ?
C14A C13A C12A 119.8(6) . . ?
C14A C13A C16A 121.5(6) . . ?
C12A C13A C16A 118.7(6) . . ?
C13A C14A C15A 120.3(6) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C10A C15A C14A 117.9(6) . . ?
C10A C15A H15A 121.0 . . ?
C14A C15A H15A 121.0 . . ?
C17A C16A C13A 177.0(8) . . ?
C16A C17A Si1A 173.2(8) . . ?
C19A C18A C20A 110.1(9) . . ?
C19A C18A Si1A 114.7(9) . . ?
C20A C18A Si1A 114.9(8) . . ?
C19A C18A H18A 105.4 . . ?
C20A C18A H18A 105.4 . . ?
Si1A C18A H18A 105.4 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A C23A 111.0(11) . . ?
C22A C21A Si1A 111.2(11) . . ?
C23A C21A Si1A 109.1(10) . . ?
C22A C21A H21A 108.5 . . ?
C23A C21A H21A 108.5 . . ?
Si1A C21A H21A 108.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C26D C24A C25A 107.9(12) . . ?
C25A C24A C26A 112.8(13) . . ?
C26D C24A Si1A 115.8(12) . . ?
C25A C24A Si1A 116.8(9) . . ?
C26A C24A Si1A 113.7(12) . . ?
C25A C24A H24A 103.9 . . ?
C26A C24A H24A 103.9 . . ?
Si1A C24A H24A 103.9 . . ?
C26D C24A H24D 105.0 . . ?
C25A C24A H24D 105.0 . . ?
Si1A C24A H24D 105.0 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C26D H26D 109.5 . . ?
C24A C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C24A C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C32A C27A C28A 121.2(6) . . ?
C32A C27A N9A 122.8(6) . . ?
C28A C27A N9A 115.9(7) . . ?
C29A C28A C27A 118.8(7) . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C28A C29A C30A 120.6(7) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C31A C30A C29A 118.3(6) . . ?
C31A C30A C33A 121.1(7) . . ?
C29A C30A C33A 120.6(7) . . ?
C32A C31A C30A 120.7(7) . . ?
C32A C31A H31A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
C27A C32A C31A 120.4(7) . . ?
C27A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C34A C33A C30A 178.7(9) . . ?
C33A C34A Si2D 152.6(10) . . ?
C33A C34A Si2A 169.3(10) . . ?
C36A C35A C37A 108.3(9) . . ?
C36A C35A Si2A 116.8(8) . . ?
C37A C35A Si2A 115.0(8) . . ?
C36A C35A H35A 105.2 . . ?
C37A C35A H35A 105.2 . . ?
Si2A C35A H35A 105.2 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C40A C38A C39A 111.3(13) . . ?
C40A C38A Si2A 110.1(11) . . ?
C39A C38A Si2A 119.8(12) . . ?
C40A C38A Si2D 128.2(10) . . ?
C39A C38A Si2D 118.6(12) . . ?
C40A C38A H38A 104.7 . . ?
C39A C38A H38A 104.7 . . ?
Si2A C38A H38A 104.7 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C42A C41A C43A 109.1(13) . . ?
C42A C41A Si2A 113.2(10) . . ?
C43A C41A Si2A 109.6(12) . . ?
C42A C41A H41A 108.3 . . ?
C43A C41A H41A 108.3 . . ?
Si2A C41A H41A 108.3 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C36D C35D C37D 109.6(18) . . ?
C36D C35D Si2D 112(2) . . ?
C37D C35D Si2D 117(2) . . ?
C36D C35D H35D 105.5 . . ?
C37D C35D H35D 105.5 . . ?
Si2D C35D H35D 105.5 . . ?
C35D C36D H36J 109.5 . . ?
C35D C36D H36K 109.5 . . ?
H36J C36D H36K 109.5 . . ?
C35D C36D H36L 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 109.5 . . ?
C35D C37D H37J 109.5 . . ?
C35D C37D H37K 109.5 . . ?
H37J C37D H37K 109.5 . . ?
C35D C37D H37L 109.5 . . ?
H37J C37D H37L 109.5 . . ?
H37K C37D H37L 109.5 . . ?
C42D C41D C43D 108.6(19) . . ?
C42D C41D Si2D 115(3) . . ?
C43D C41D Si2D 111(2) . . ?
C42D C41D H41D 107.1 . . ?
C43D C41D H41D 107.1 . . ?
Si2D C41D H41D 107.1 . . ?
C41D C42D H42D 109.5 . . ?
C41D C42D H42E 109.5 . . ?
H42D C42D H42E 109.5 . . ?
C41D C42D H42F 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?
C41D C43D H43D 109.5 . . ?
C41D C43D H43E 109.5 . . ?
H43D C43D H43E 109.5 . . ?
C41D C43D H43F 109.5 . . ?
H43D C43D H43F 109.5 . . ?
H43E C43D H43F 109.5 . . ?
N9B C1B N2B 105.8(5) . . ?
N9B C1B Ir01 138.7(5) . . ?
N2B C1B Ir01 115.5(4) . . ?
C1B N2B C3B 111.5(5) . . ?
C1B N2B C10B 117.3(5) . . ?
C3B N2B C10B 131.1(6) . . ?
C4B C3B C8B 120.1(6) . . ?
C4B C3B N2B 134.7(7) . . ?
C8B C3B N2B 105.2(6) . . ?
C3B C4B C5B 117.9(7) . . ?
C3B C4B H4B 121.1 . . ?
C5B C4B H4B 121.1 . . ?
C6B C5B C4B 121.6(7) . . ?
C6B C5B H5B 119.2 . . ?
C4B C5B H5B 119.2 . . ?
C7B C6B C5B 120.8(6) . . ?
C7B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C8B C7B C6B 116.9(7) . . ?
C8B C7B H7B 121.5 . . ?
C6B C7B H7B 121.5 . . ?
C7B C8B C3B 122.7(6) . . ?
C7B C8B N9B 129.9(6) . . ?
C3B C8B N9B 107.3(5) . . ?
C1B N9B C8B 110.2(5) . . ?
C1B N9B C27B 127.2(5) . . ?
C8B N9B C27B 121.5(5) . . ?
C15B C10B C11B 122.7(6) . . ?
C15B C10B N2B 123.7(6) . . ?
C11B C10B N2B 113.5(6) . . ?
C12B C11B C10B 117.2(6) . . ?
C12B C11B Ir01 127.5(5) . . ?
C10B C11B Ir01 115.2(5) . . ?
C11B C12B C13B 121.8(7) . . ?
C11B C12B H12B 119.1 . . ?
C13B C12B H12B 119.1 . . ?
C14B C13B C12B 119.0(7) . . ?
C14B C13B C16B 122.9(8) . . ?
C12B C13B C16B 117.9(7) . . ?
C15B C14B C13B 120.5(8) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C10B C15B C14B 118.8(8) . . ?
C10B C15B H15B 120.6 . . ?
C14B C15B H15B 120.6 . . ?
C17B C16B C13B 174.6(10) . . ?
C16B C17B Si1B 168.0(8) . . ?
C19B C18B C20B 107.2(11) . . ?
C19B C18B Si1B 115.0(9) . . ?
C20B C18B Si1B 114.5(9) . . ?
C19B C18B H18B 106.5 . . ?
C20B C18B H18B 106.5 . . ?
Si1B C18B H18B 106.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B C23B 109.0(9) . . ?
C22B C21B Si1B 113.9(9) . . ?
C23B C21B Si1B 112.2(8) . . ?
C22B C21B H21B 107.1 . . ?
C23B C21B H21B 107.1 . . ?
Si1B C21B H21B 107.1 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C26B C24B C25B 109.5(11) . . ?
C26B C24B Si1B 109.0(10) . . ?
C25B C24B Si1B 113.9(9) . . ?
C26B C24B H24B 108.1 . . ?
C25B C24B H24B 108.1 . . ?
Si1B C24B H24B 108.1 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26G 109.5 . . ?
C24B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C24B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C28B C27B C32B 120.5(6) . . ?
C28B C27B N9B 119.2(5) . . ?
C32B C27B N9B 119.9(5) . . ?
C29B C28B C27B 119.5(6) . . ?
C29B C28B H28B 120.3 . . ?
C27B C28B H28B 120.3 . . ?
C28B C29B C30B 121.2(6) . . ?
C28B C29B H29B 119.4 . . ?
C30B C29B H29B 119.4 . . ?
C31B C30B C29B 118.4(6) . . ?
C31B C30B C33B 121.8(6) . . ?
C29B C30B C33B 119.7(6) . . ?
C32B C31B C30B 120.4(6) . . ?
C32B C31B H31B 119.8 . . ?
C30B C31B H31B 119.8 . . ?
C31B C32B C27B 119.9(6) . . ?
C31B C32B H32B 120.1 . . ?
C27B C32B H32B 120.1 . . ?
C34B C33B C30B 174.2(9) . . ?
C33B C34B Si2B 171.3(8) . . ?
C37B C35B C36B 113.7(11) . . ?
C37B C35B Si2B 110.4(9) . . ?
C36B C35B Si2B 112.8(10) . . ?
C37B C35B H35B 106.5 . . ?
C36B C35B H35B 106.5 . . ?
Si2B C35B H35B 106.5 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C40B C38B C39B 105.4(12) . . ?
C40B C38B Si2B 111.8(9) . . ?
C39B C38B Si2B 109.9(9) . . ?
C40B C38B H38B 109.9 . . ?
C39B C38B H38B 109.9 . . ?
Si2B C38B H38B 109.9 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C43B C41B C42B 112.3(11) . . ?
C43B C41B Si2B 111.6(10) . . ?
C42B C41B Si2B 111.5(10) . . ?
C43B C41B H41B 107.0 . . ?
C42B C41B H41B 107.0 . . ?
Si2B C41B H41B 107.0 . . ?
C41B C42B H42G 109.5 . . ?
C41B C42B H42H 109.5 . . ?
H42G C42B H42H 109.5 . . ?
C41B C42B H42I 109.5 . . ?
H42G C42B H42I 109.5 . . ?
H42H C42B H42I 109.5 . . ?
C41B C43B H43G 109.5 . . ?
C41B C43B H43H 109.5 . . ?
H43G C43B H43H 109.5 . . ?
C41B C43B H43I 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
N9C C1C N2C 105.9(5) . . ?
N9C C1C Ir01 137.7(4) . . ?
N2C C1C Ir01 116.4(4) . . ?
C1C N2C C3C 110.6(5) . . ?
C1C N2C C10C 116.8(5) . . ?
C3C N2C C10C 131.9(5) . . ?
C8C C3C C4C 118.8(7) . . ?
C8C C3C N2C 106.7(6) . . ?
C4C C3C N2C 134.5(7) . . ?
C3C C4C C5C 117.2(8) . . ?
C3C C4C H4C 121.4 . . ?
C5C C4C H4C 121.4 . . ?
C6C C5C C4C 122.2(8) . . ?
C6C C5C H5C 118.9 . . ?
C4C C5C H5C 118.9 . . ?
C5C C6C C7C 121.6(8) . . ?
C5C C6C H6C 119.2 . . ?
C7C C6C H6C 119.2 . . ?
C8C C7C C6C 116.5(8) . . ?
C8C C7C H7C 121.7 . . ?
C6C C7C H7C 121.7 . . ?
C7C C8C C3C 123.6(7) . . ?
C7C C8C N9C 130.6(7) . . ?
C3C C8C N9C 105.8(6) . . ?
C1C N9C C8C 110.9(5) . . ?
C1C N9C C27C 128.0(5) . . ?
C8C N9C C27C 121.0(6) . . ?
C15C C10C C11C 123.7(7) . . ?
C15C C10C N2C 122.7(6) . . ?
C11C C10C N2C 113.4(5) . . ?
C12C C11C C10C 116.0(6) . . ?
C12C C11C Ir01 128.6(5) . . ?
C10C C11C Ir01 115.0(5) . . ?
C11C C12C C13C 121.5(7) . . ?
C11C C12C H12C 119.3 . . ?
C13C C12C H12C 119.3 . . ?
C14C C13C C12C 120.1(7) . . ?
C14C C13C C16C 120.5(8) . . ?
C12C C13C C16C 119.3(8) . . ?
C13C C14C C15C 120.4(7) . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C H14C 119.8 . . ?
C14C C15C C10C 118.1(7) . . ?
C14C C15C H15C 120.9 . . ?
C10C C15C H15C 120.9 . . ?
C17C C16C C13C 178.7(12) . . ?
C16C C17C Si1C 173.8(11) . . ?
C19C C18C C20C 105.9(19) . . ?
C19C C18C C20F 108.5(18) . . ?
C19C C18C Si1C 106(3) . . ?
C20C C18C Si1C 98(3) . . ?
C20F C18C Si1C 111(2) . . ?
C19C C18C H18C 115.0 . . ?
C20C C18C H18C 115.0 . . ?
Si1C C18C H18C 115.0 . . ?
C19C C18C H18F 110.2 . . ?
C20F C18C H18F 110.2 . . ?
Si1C C18C H18F 110.2 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C18C C20C H20G 109.5 . . ?
C18C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C18C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C18C C20F H20J 109.5 . . ?
C18C C20F H20K 109.5 . . ?
H20J C20F H20K 109.5 . . ?
C18C C20F H20L 109.5 . . ?
H20J C20F H20L 109.5 . . ?
H20K C20F H20L 109.5 . . ?
C22C C21C C23C 106.2(18) . . ?
C22C C21C Si1C 105(3) . . ?
C23C C21C Si1C 105(2) . . ?
C22C C21C H21C 113.2 . . ?
C23C C21C H21C 113.2 . . ?
Si1C C21C H21C 113.2 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C25C C24C C26C 113.3(17) . . ?
C25C C24C Si1C 110.2(17) . . ?
C26C C24C Si1C 114.8(17) . . ?
C25C C24C H24C 105.9 . . ?
C26C C24C H24C 105.9 . . ?
Si1C C24C H24C 105.9 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C24C C26C H26J 109.5 . . ?
C24C C26C H26K 109.5 . . ?
H26J C26C H26K 109.5 . . ?
C24C C26C H26L 109.5 . . ?
H26J C26C H26L 109.5 . . ?
H26K C26C H26L 109.5 . . ?
C28C C27C C32C 121.2(6) . . ?
C28C C27C N9C 118.7(6) . . ?
C32C C27C N9C 119.8(6) . . ?
C29C C28C C27C 119.6(7) . . ?
C29C C28C H28C 120.2 . . ?
C27C C28C H28C 120.2 . . ?
C28C C29C C30C 120.8(7) . . ?
C28C C29C H29C 119.6 . . ?
C30C C29C H29C 119.6 . . ?
C29C C30C C31C 118.5(7) . . ?
C29C C30C C33C 122.1(7) . . ?
C31C C30C C33C 119.4(7) . . ?
C32C C31C C30C 120.6(7) . . ?
C32C C31C H31C 119.7 . . ?
C30C C31C H31C 119.7 . . ?
C27C C32C C31C 119.2(7) . . ?
C27C C32C H32C 120.4 . . ?
C31C C32C H32C 120.4 . . ?
C34C C33C C30C 177.2(9) . . ?
C33C C34C Si2C 167.8(8) . . ?
C36C C35C C37C 109.5(8) . . ?
C36C C35C Si2C 112.2(7) . . ?
C37C C35C Si2C 109.9(8) . . ?
C36C C35C H35C 108.4 . . ?
C37C C35C H35C 108.4 . . ?
Si2C C35C H35C 108.4 . . ?
C35C C36C H36G 109.5 . . ?
C35C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C35C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C35C C37C H37G 109.5 . . ?
C35C C37C H37H 109.5 . . ?
H37G C37C H37H 109.5 . . ?
C35C C37C H37I 109.5 . . ?
H37G C37C H37I 109.5 . . ?
H37H C37C H37I 109.5 . . ?
C39C C38C C40C 110.5(9) . . ?
C39C C38C Si2C 114.4(7) . . ?
C40C C38C Si2C 112.0(6) . . ?
C39C C38C H38C 106.5 . . ?
C40C C38C H38C 106.5 . . ?
Si2C C38C H38C 106.5 . . ?
C38C C39C H39G 109.5 . . ?
C38C C39C H39H 109.5 . . ?
H39G C39C H39H 109.5 . . ?
C38C C39C H39I 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C38C C40C H40G 109.5 . . ?
C38C C40C H40H 109.5 . . ?
H40G C40C H40H 109.5 . . ?
C38C C40C H40I 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C42C C41C C43C 109.7(8) . . ?
C42C C41C Si2C 114.6(6) . . ?
C43C C41C Si2C 113.7(6) . . ?
C42C C41C H41C 106.0 . . ?
C43C C41C H41C 106.0 . . ?
Si2C C41C H41C 106.0 . . ?
C41C C42C H42J 109.5 . . ?
C41C C42C H42K 109.5 . . ?
H42J C42C H42K 109.5 . . ?
C41C C42C H42L 109.5 . . ?
H42J C42C H42L 109.5 . . ?
H42K C42C H42L 109.5 . . ?
C41C C43C H43J 109.5 . . ?
C41C C43C H43K 109.5 . . ?
H43J C43C H43K 109.5 . . ?
C41C C43C H43L 109.5 . . ?
H43J C43C H43L 109.5 . . ?
H43K C43C H43L 109.5 . . ?
Cl1 C1L Cl2 115.7(9) . . ?
Cl1 C1L H1L1 108.4 . . ?
Cl2 C1L H1L1 108.4 . . ?
Cl1 C1L H1L2 108.4 . . ?
Cl2 C1L H1L2 108.4 . . ?
H1L1 C1L H1L2 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9A C1A N2A C3A -2.3(8) . . . . ?
Ir01 C1A N2A C3A -177.6(5) . . . . ?
N9A C1A N2A C10A 179.4(6) . . . . ?
Ir01 C1A N2A C10A 4.1(8) . . . . ?
C1A N2A C3A C8A 1.3(8) . . . . ?
C10A N2A C3A C8A 179.3(7) . . . . ?
C1A N2A C3A C4A -178.8(9) . . . . ?
C10A N2A C3A C4A -0.9(15) . . . . ?
C8A C3A C4A C5A 1.4(13) . . . . ?
N2A C3A C4A C5A -178.5(9) . . . . ?
C3A C4A C5A C6A -0.8(15) . . . . ?
C4A C5A C6A C7A 0.4(16) . . . . ?
C5A C6A C7A C8A -0.5(15) . . . . ?
C6A C7A C8A C3A 1.1(14) . . . . ?
C6A C7A C8A N9A 178.7(9) . . . . ?
N2A C3A C8A C7A 178.3(8) . . . . ?
C4A C3A C8A C7A -1.6(13) . . . . ?
N2A C3A C8A N9A 0.2(8) . . . . ?
C4A C3A C8A N9A -179.7(7) . . . . ?
N2A C1A N9A C8A 2.4(8) . . . . ?
Ir01 C1A N9A C8A 176.1(6) . . . . ?
N2A C1A N9A C27A -179.0(6) . . . . ?
Ir01 C1A N9A C27A -5.3(12) . . . . ?
C7A C8A N9A C1A -179.6(8) . . . . ?
C3A C8A N9A C1A -1.7(9) . . . . ?
C7A C8A N9A C27A 1.8(13) . . . . ?
C3A C8A N9A C27A 179.7(7) . . . . ?
C1A N2A C10A C15A 175.9(7) . . . . ?
C3A N2A C10A C15A -2.0(12) . . . . ?
C1A N2A C10A C11A -4.4(8) . . . . ?
C3A N2A C10A C11A 177.7(7) . . . . ?
C15A C10A C11A C12A 0.6(11) . . . . ?
N2A C10A C11A C12A -179.2(6) . . . . ?
C15A C10A C11A Ir01 -177.5(6) . . . . ?
N2A C10A C11A Ir01 2.7(8) . . . . ?
C10A C11A C12A C13A -0.2(11) . . . . ?
Ir01 C11A C12A C13A 177.6(6) . . . . ?
C11A C12A C13A C14A 0.0(12) . . . . ?
C11A C12A C13A C16A -179.4(7) . . . . ?
C12A C13A C14A C15A 0.0(12) . . . . ?
C16A C13A C14A C15A 179.3(8) . . . . ?
C11A C10A C15A C14A -0.6(12) . . . . ?
N2A C10A C15A C14A 179.1(7) . . . . ?
C13A C14A C15A C10A 0.4(12) . . . . ?
C17A Si1A C18A C19A 52.2(11) . . . . ?
C24A Si1A C18A C19A -67.2(11) . . . . ?
C21A Si1A C18A C19A 168.5(10) . . . . ?
C17A Si1A C18A C20A -178.7(8) . . . . ?
C24A Si1A C18A C20A 61.9(10) . . . . ?
C21A Si1A C18A C20A -62.4(9) . . . . ?
C17A Si1A C21A C22A -60.2(11) . . . . ?
C18A Si1A C21A C22A -175.6(9) . . . . ?
C24A Si1A C21A C22A 58.6(10) . . . . ?
C17A Si1A C21A C23A 62.5(11) . . . . ?
C18A Si1A C21A C23A -52.9(11) . . . . ?
C24A Si1A C21A C23A -178.6(10) . . . . ?
C17A Si1A C24A C26D -64.8(15) . . . . ?
C18A Si1A C24A C26D 53.3(15) . . . . ?
C21A Si1A C24A C26D 176.8(14) . . . . ?
C17A Si1A C24A C25A 166.3(9) . . . . ?
C18A Si1A C24A C25A -75.5(11) . . . . ?
C21A Si1A C24A C25A 48.0(11) . . . . ?
C17A Si1A C24A C26A 32.2(17) . . . . ?
C18A Si1A C24A C26A 150.3(16) . . . . ?
C21A Si1A C24A C26A -86.2(17) . . . . ?
C1A N9A C27A C32A 74.8(9) . . . . ?
C8A N9A C27A C32A -106.8(8) . . . . ?
C1A N9A C27A C28A -108.5(8) . . . . ?
C8A N9A C27A C28A 69.9(9) . . . . ?
C32A C27A C28A C29A -2.3(11) . . . . ?
N9A C27A C28A C29A -179.1(6) . . . . ?
C27A C28A C29A C30A 0.0(11) . . . . ?
C28A C29A C30A C31A 1.6(11) . . . . ?
C28A C29A C30A C33A -176.5(7) . . . . ?
C29A C30A C31A C32A -1.0(11) . . . . ?
C33A C30A C31A C32A 177.1(7) . . . . ?
C28A C27A C32A C31A 3.0(11) . . . . ?
N9A C27A C32A C31A 179.6(6) . . . . ?
C30A C31A C32A C27A -1.3(12) . . . . ?
C35D Si2D C34A C33A -75(2) . . . . ?
C41D Si2D C34A C33A 61(2) . . . . ?
C38A Si2D C34A C33A -142.6(18) . . . . ?
C38A Si2A C35A C36A -85.8(10) . . . . ?
C34A Si2A C35A C36A 35.0(10) . . . . ?
C41A Si2A C35A C36A 150.9(9) . . . . ?
C38A Si2A C35A C37A 42.7(11) . . . . ?
C34A Si2A C35A C37A 163.6(8) . . . . ?
C41A Si2A C35A C37A -80.5(10) . . . . ?
C35A Si2A C38A C40A 57.7(13) . . . . ?
C34A Si2A C38A C40A -63.1(14) . . . . ?
C41A Si2A C38A C40A -179.4(11) . . . . ?
C35A Si2A C38A C39A -73.3(18) . . . . ?
C34A Si2A C38A C39A 165.8(16) . . . . ?
C41A Si2A C38A C39A 49.6(18) . . . . ?
C34A Si2D C35D C36D 74(2) . . . . ?
C41D Si2D C35D C36D -54(3) . . . . ?
C38A Si2D C35D C36D 157(2) . . . . ?
C34A Si2D C35D C37D -157.4(19) . . . . ?
C41D Si2D C35D C37D 74(3) . . . . ?
C38A Si2D C35D C37D -74(2) . . . . ?
C34A Si2D C41D C42D -72(3) . . . . ?
C35D Si2D C41D C42D 62(3) . . . . ?
C38A Si2D C41D C42D 161(2) . . . . ?
C34A Si2D C41D C43D 164(2) . . . . ?
C35D Si2D C41D C43D -62(3) . . . . ?
C38A Si2D C41D C43D 37(5) . . . . ?
N9B C1B N2B C3B -0.1(8) . . . . ?
Ir01 C1B N2B C3B 179.4(5) . . . . ?
N9B C1B N2B C10B -177.9(6) . . . . ?
Ir01 C1B N2B C10B 1.6(8) . . . . ?
C1B N2B C3B C4B -178.6(9) . . . . ?
C10B N2B C3B C4B -1.2(15) . . . . ?
C1B N2B C3B C8B 0.0(8) . . . . ?
C10B N2B C3B C8B 177.4(7) . . . . ?
C8B C3B C4B C5B 0.0(12) . . . . ?
N2B C3B C4B C5B 178.4(8) . . . . ?
C3B C4B C5B C6B 0.7(13) . . . . ?
C4B C5B C6B C7B -1.1(13) . . . . ?
C5B C6B C7B C8B 0.7(11) . . . . ?
C6B C7B C8B C3B -0.1(11) . . . . ?
C6B C7B C8B N9B -179.1(7) . . . . ?
C4B C3B C8B C7B -0.3(12) . . . . ?
N2B C3B C8B C7B -179.1(6) . . . . ?
C4B C3B C8B N9B 178.9(7) . . . . ?
N2B C3B C8B N9B 0.1(8) . . . . ?
N2B C1B N9B C8B 0.1(7) . . . . ?
Ir01 C1B N9B C8B -179.1(5) . . . . ?
N2B C1B N9B C27B -168.0(6) . . . . ?
Ir01 C1B N9B C27B 12.7(11) . . . . ?
C7B C8B N9B C1B 179.0(7) . . . . ?
C3B C8B N9B C1B -0.2(8) . . . . ?
C7B C8B N9B C27B -12.1(11) . . . . ?
C3B C8B N9B C27B 168.8(6) . . . . ?
C1B N2B C10B C15B -177.1(8) . . . . ?
C3B N2B C10B C15B 5.6(14) . . . . ?
C1B N2B C10B C11B 1.3(10) . . . . ?
C3B N2B C10B C11B -176.0(7) . . . . ?
C15B C10B C11B C12B -1.5(12) . . . . ?
N2B C10B C11B C12B -179.9(7) . . . . ?
C15B C10B C11B Ir01 174.9(7) . . . . ?
N2B C10B C11B Ir01 -3.5(9) . . . . ?
C10B C11B C12B C13B 0.3(12) . . . . ?
Ir01 C11B C12B C13B -175.6(7) . . . . ?
C11B C12B C13B C14B 0.7(15) . . . . ?
C11B C12B C13B C16B -175.8(8) . . . . ?
C12B C13B C14B C15B -0.6(17) . . . . ?
C16B C13B C14B C15B 175.7(11) . . . . ?
C11B C10B C15B C14B 1.6(15) . . . . ?
N2B C10B C15B C14B 179.8(9) . . . . ?
C13B C14B C15B C10B -0.5(17) . . . . ?
C21B Si1B C17B C16B 175(5) . . . . ?
C24B Si1B C17B C16B -62(5) . . . . ?
C18B Si1B C17B C16B 55(5) . . . . ?
C17B Si1B C21B C22B -177.9(9) . . . . ?
C24B Si1B C21B C22B 63.6(11) . . . . ?
C18B Si1B C21B C22B -60.0(11) . . . . ?
C17B Si1B C21B C23B -53.4(10) . . . . ?
C24B Si1B C21B C23B -171.9(9) . . . . ?
C18B Si1B C21B C23B 64.4(9) . . . . ?
C17B Si1B C24B C26B -71.2(10) . . . . ?
C21B Si1B C24B C26B 48.5(11) . . . . ?
C18B Si1B C24B C26B 173.0(9) . . . . ?
C17B Si1B C24B C25B 51.4(12) . . . . ?
C21B Si1B C24B C25B 171.0(10) . . . . ?
C18B Si1B C24B C25B -64.5(11) . . . . ?
C1B N9B C27B C28B 54.8(9) . . . . ?
C8B N9B C27B C28B -112.2(7) . . . . ?
C1B N9B C27B C32B -131.4(7) . . . . ?
C8B N9B C27B C32B 61.7(8) . . . . ?
C32B C27B C28B C29B 1.4(9) . . . . ?
N9B C27B C28B C29B 175.2(6) . . . . ?
C27B C28B C29B C30B -1.6(10) . . . . ?
C28B C29B C30B C31B 0.5(10) . . . . ?
C28B C29B C30B C33B -176.8(6) . . . . ?
C29B C30B C31B C32B 0.9(10) . . . . ?
C33B C30B C31B C32B 178.1(6) . . . . ?
C30B C31B C32B C27B -1.1(10) . . . . ?
C28B C27B C32B C31B 0.0(9) . . . . ?
N9B C27B C32B C31B -173.8(6) . . . . ?
C41B Si2B C38B C40B 40.6(13) . . . . ?
C34B Si2B C38B C40B 161.4(11) . . . . ?
C35B Si2B C38B C40B -83.5(12) . . . . ?
C41B Si2B C38B C39B -76.2(10) . . . . ?
C34B Si2B C38B C39B 44.7(10) . . . . ?
C35B Si2B C38B C39B 159.8(9) . . . . ?
C38B Si2B C41B C43B 67.4(11) . . . . ?
C34B Si2B C41B C43B -54.6(11) . . . . ?
C35B Si2B C41B C43B -169.1(10) . . . . ?
C38B Si2B C41B C42B -166.1(8) . . . . ?
C34B Si2B C41B C42B 71.9(10) . . . . ?
C35B Si2B C41B C42B -42.6(10) . . . . ?
N9C C1C N2C C3C -4.3(7) . . . . ?
Ir01 C1C N2C C3C 175.8(4) . . . . ?
N9C C1C N2C C10C -175.7(5) . . . . ?
Ir01 C1C N2C C10C 4.3(7) . . . . ?
C1C N2C C3C C8C 3.4(7) . . . . ?
C10C N2C C3C C8C 173.1(6) . . . . ?
C1C N2C C3C C4C -174.0(8) . . . . ?
C10C N2C C3C C4C -4.2(13) . . . . ?
C8C C3C C4C C5C -0.5(11) . . . . ?
N2C C3C C4C C5C 176.6(8) . . . . ?
C3C C4C C5C C6C 0.7(14) . . . . ?
C4C C5C C6C C7C 0.7(16) . . . . ?
C5C C6C C7C C8C -2.3(15) . . . . ?
C6C C7C C8C C3C 2.6(13) . . . . ?
C6C C7C C8C N9C -174.8(8) . . . . ?
C4C C3C C8C C7C -1.2(11) . . . . ?
N2C C3C C8C C7C -179.1(7) . . . . ?
C4C C3C C8C N9C 176.7(6) . . . . ?
N2C C3C C8C N9C -1.1(7) . . . . ?
N2C C1C N9C C8C 3.5(7) . . . . ?
Ir01 C1C N9C C8C -176.5(5) . . . . ?
N2C C1C N9C C27C -177.4(6) . . . . ?
Ir01 C1C N9C C27C 2.6(11) . . . . ?
C7C C8C N9C C1C 176.2(8) . . . . ?
C3C C8C N9C C1C -1.5(7) . . . . ?
C7C C8C N9C C27C -2.9(12) . . . . ?
C3C C8C N9C C27C 179.3(6) . . . . ?
C1C N2C C10C C15C -173.9(6) . . . . ?
C3C N2C C10C C15C 16.9(10) . . . . ?
C1C N2C C10C C11C 1.5(8) . . . . ?
C3C N2C C10C C11C -167.8(6) . . . . ?
C15C C10C C11C C12C -4.6(9) . . . . ?
N2C C10C C11C C12C -179.9(5) . . . . ?
C15C C10C C11C Ir01 168.9(5) . . . . ?
N2C C10C C11C Ir01 -6.4(7) . . . . ?
C10C C11C C12C C13C 1.0(9) . . . . ?
Ir01 C11C C12C C13C -171.5(5) . . . . ?
C11C C12C C13C C14C 2.5(11) . . . . ?
C11C C12C C13C C16C 179.2(7) . . . . ?
C12C C13C C14C C15C -2.7(11) . . . . ?
C16C C13C C14C C15C -179.3(8) . . . . ?
C13C C14C C15C C10C -0.7(11) . . . . ?
C11C C10C C15C C14C 4.5(10) . . . . ?
N2C C10C C15C C14C 179.4(6) . . . . ?
C24C Si1C C18C C19C 173.6(17) . . . . ?
C17C Si1C C18C C19C 50.4(19) . . . . ?
C21C Si1C C18C C19C -74(2) . . . . ?
C24C Si1C C18C C20C 64(3) . . . . ?
C17C Si1C C18C C20C -59(3) . . . . ?
C21C Si1C C18C C20C 177(3) . . . . ?
C24C Si1C C18C C20F -68(2) . . . . ?
C17C Si1C C18C C20F 168.4(16) . . . . ?
C21C Si1C C18C C20F 44(2) . . . . ?
C17C Si1C C24C C25C 49(2) . . . . ?
C18C Si1C C24C C25C -71(2) . . . . ?
C21C Si1C C24C C25C 166.1(19) . . . . ?
C17C Si1C C24C C26C 178.4(16) . . . . ?
C18C Si1C C24C C26C 59(2) . . . . ?
C21C Si1C C24C C26C -65(2) . . . . ?
C1C N9C C27C C28C -115.9(7) . . . . ?
C8C N9C C27C C28C 63.1(8) . . . . ?
C1C N9C C27C C32C 69.2(9) . . . . ?
C8C N9C C27C C32C -111.9(7) . . . . ?
C32C C27C C28C C29C -0.4(10) . . . . ?
N9C C27C C28C C29C -175.3(6) . . . . ?
C27C C28C C29C C30C 0.8(11) . . . . ?
C28C C29C C30C C31C -1.8(11) . . . . ?
C28C C29C C30C C33C 178.0(7) . . . . ?
C29C C30C C31C C32C 2.3(11) . . . . ?
C33C C30C C31C C32C -177.5(7) . . . . ?
C28C C27C C32C C31C 0.9(10) . . . . ?
N9C C27C C32C C31C 175.7(6) . . . . ?
C30C C31C C32C C27C -1.8(11) . . . . ?
C38C Si2C C34C C33C -159(4) . . . . ?
C35C Si2C C34C C33C -39(4) . . . . ?
C41C Si2C C34C C33C 80(4) . . . . ?
C34C Si2C C35C C36C 57.6(9) . . . . ?
C38C Si2C C35C C36C 177.0(8) . . . . ?
C41C Si2C C35C C36C -58.3(9) . . . . ?
C34C Si2C C35C C37C -64.5(7) . . . . ?
C38C Si2C C35C C37C 55.0(8) . . . . ?
C41C Si2C C35C C37C 179.6(7) . . . . ?
C34C Si2C C38C C39C 168.6(7) . . . . ?
C35C Si2C C38C C39C 51.5(8) . . . . ?
C41C Si2C C38C C39C -73.5(8) . . . . ?
C34C Si2C C38C C40C -64.7(10) . . . . ?
C35C Si2C C38C C40C 178.2(9) . . . . ?
C41C Si2C C38C C40C 53.2(10) . . . . ?

_refine_diff_density_max         3.091
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.140

_vrf_PLAT222_2                   
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio
RESPONSE: Structure ist highly disordered
;
_vrf_PLAT234_2                   
;
PROBLEM: Large Hirshfeld Difference C18C   --  C20F    ..       0.35 Ang.
RESPONSE: Structure ist highly disordered
;
_vrf_PLAT410_2                   
;
PROBLEM: Short Intra H...H Contact  H38A   ..  H35D    ..       1.02 Ang.
RESPONSE: Structure ist highly disordered
;
_vrf_PLAT412_2                   
;
PROBLEM: Short Intra XH3 .. XHn     H25H   ..  H20G    ..       1.69 Ang.
RESPONSE: Structure ist highly disordered
;
_vrf_PLAT412_3                   
;
PROBLEM: Short Intra XH3 .. XHn     H39A   ..  H37J    ..       0.88 Ang.
RESPONSE: Structure ist highly disordered
;
# end Validation Reply Form




