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#$Date: 2024-11-04 07:55:45 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133930.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133930
loop_
_publ_author_name
'Ye, Christopher Z.'
'Del Rosal, Iker'
'Ouellette, Erik T.'
'Hohloch, Stephan'
'Maron, Laurent'
'Camp, Clément'
'Arnold, John'
_publ_section_title
;
 Reduction of CS2 to an ethanetetrathiolate by a hydride-bridged
 uranium--iridium heterobimetallic complex
;
_journal_issue                   85
_journal_name_full               'Chemical Communications'
_journal_page_first              12377
_journal_page_last               12380
_journal_paper_doi               10.1039/D4CC02482F
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C44 H76 Ir U, 0.5(C6 H18 O Si2)'
_chemical_formula_sum            'C47 H85 Ir O0.5 Si U'
_chemical_formula_weight         1116.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-20 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.679(4)
_cell_angle_beta                 96.253(4)
_cell_angle_gamma                96.290(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0803(12)
_cell_length_b                   12.3459(12)
_cell_length_c                   16.9963(17)
_cell_measurement_reflns_used    42447
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.522
_cell_measurement_theta_min      2.310
_cell_volume                     2400.3(4)
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         2.310
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       rod
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         13551
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11274
_reflns_number_total             13551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02482f2.cif
_cod_data_source_block           czy_ii_019_0m
_cod_original_formula_sum        'C47 H85 Ir O0.50 Si U'
_cod_database_code               7133930
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.612
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C46 = Si1-C45 = Si1-C48 = Si2-C49 = Si2-C50 = Si2-C47
 1.86 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C45, Si1, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Si1(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) O47(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) Si2(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C32(H32), C26(H26), C23(H23), C29(H29), C15(H15), C9(H9), C12(H12)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C),
 C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C28(H28A,
 H28B,H28C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C25(H25A,H25B,
 H25C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C),
 C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.53060(2) 0.47059(2) 0.21915(2) 0.01361(4) Uani 1 1 d . . . . .
U1 U 0.72886(2) 0.65013(2) 0.30872(2) 0.01429(5) Uani 1 1 d . . . . .
Si1 Si 0.8544(4) 0.9896(4) -0.0414(4) 0.0546(14) Uani 0.5 1 d D U P A -1
C6 C 0.8386(3) 0.3821(3) 0.3355(2) 0.0188(8) Uani 1 1 d . . . . .
H6 H 0.7880 0.3273 0.2875 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7034(3) 0.8794(3) 0.3341(2) 0.0146(7) Uani 1 1 d . . . . .
C21 C 0.5926(3) 0.8251(3) 0.3310(2) 0.0132(7) Uani 1 1 d . . . . .
C5 C 0.8730(3) 0.4895(3) 0.3116(2) 0.0163(7) Uani 1 1 d . . . . .
C32 C 0.7299(3) 0.8114(3) 0.5390(2) 0.0180(8) Uani 1 1 d . . . . .
H32 H 0.6582 0.8045 0.5628 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7677(3) 0.8737(3) 0.4080(2) 0.0146(7) Uani 1 1 d . . . . .
H18 H 0.8453 0.9028 0.4255 0.018 Uiso 1 1 calc R U . . .
C3 C 0.9262(3) 0.6159(3) 0.2401(2) 0.0152(7) Uani 1 1 d . . . . .
C26 C 0.4870(3) 0.8124(3) 0.2690(2) 0.0176(8) Uani 1 1 d . . . . .
H26 H 0.4389 0.7412 0.2692 0.021 Uiso 1 1 calc R U . . .
C19 C 0.6983(3) 0.8180(3) 0.4514(2) 0.0158(7) Uani 1 1 d . . . . .
C2 C 0.9651(3) 0.6677(3) 0.3264(2) 0.0160(7) Uani 1 1 d . . . . .
C20 C 0.5882(3) 0.7865(3) 0.4037(2) 0.0155(7) Uani 1 1 d . . . . .
C4 C 0.8716(3) 0.5026(3) 0.2312(2) 0.0152(7) Uani 1 1 d . . . . .
C1 C 0.9299(3) 0.5900(3) 0.3688(2) 0.0152(7) Uani 1 1 d . . . . .
H1 H 0.9426 0.6033 0.4270 0.018 Uiso 1 1 calc R U . . .
C23 C 0.7451(3) 0.9537(3) 0.2823(2) 0.0176(8) Uani 1 1 d . . . . .
H23 H 0.7153 0.9143 0.2230 0.021 Uiso 1 1 calc R U . . .
C8 C 0.9419(4) 0.3279(4) 0.3537(3) 0.0308(10) Uani 1 1 d . . . . .
H8A H 0.9795 0.3089 0.3046 0.046 Uiso 1 1 calc R U . . .
H8B H 0.9189 0.2584 0.3688 0.046 Uiso 1 1 calc R U . . .
H8C H 0.9938 0.3813 0.3996 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7753(3) 0.4032(3) 0.4101(2) 0.0239(9) Uani 1 1 d . . . . .
H7A H 0.8224 0.4593 0.4573 0.036 Uiso 1 1 calc R U . . .
H7B H 0.7576 0.3318 0.4240 0.036 Uiso 1 1 calc R U . . .
H7C H 0.7053 0.4321 0.3968 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4390(4) 0.2584(4) 0.2940(3) 0.0346(11) Uani 1 1 d . . . . .
H44A H 0.5151 0.2383 0.2997 0.052 Uiso 1 1 calc R U . . .
H44B H 0.3837 0.1893 0.2796 0.052 Uiso 1 1 calc R U . . .
H44C H 0.4268 0.3099 0.3463 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4393(4) 0.8302(4) 0.4957(3) 0.0276(9) Uani 1 1 d . . . . .
H31A H 0.4922 0.8517 0.5472 0.041 Uiso 1 1 calc R U . . .
H31B H 0.3653 0.8003 0.5057 0.041 Uiso 1 1 calc R U . . .
H31C H 0.4331 0.8971 0.4759 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4174(3) 0.9080(3) 0.2948(3) 0.0257(9) Uani 1 1 d . . . . .
H27A H 0.4039 0.9169 0.3518 0.039 Uiso 1 1 calc R U . . .
H27B H 0.3452 0.8898 0.2582 0.039 Uiso 1 1 calc R U . . .
H27C H 0.4582 0.9791 0.2909 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4823(3) 0.7383(3) 0.4302(2) 0.0183(8) Uani 1 1 d . . . . .
H29 H 0.4233 0.7154 0.3804 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7728(3) 0.4130(4) 0.0761(2) 0.0262(9) Uani 1 1 d . . . . .
H11A H 0.7047 0.4465 0.0891 0.039 Uiso 1 1 calc R U . . .
H11B H 0.7518 0.3383 0.0353 0.039 Uiso 1 1 calc R U . . .
H11C H 0.8207 0.4628 0.0534 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8730(3) 0.9769(3) 0.2910(3) 0.0229(8) Uani 1 1 d . . . . .
H24A H 0.9034 1.0205 0.3480 0.034 Uiso 1 1 calc R U . . .
H24B H 0.8947 1.0206 0.2534 0.034 Uiso 1 1 calc R U . . .
H24C H 0.9031 0.9047 0.2773 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0534(3) 0.7722(3) 0.3642(2) 0.0188(8) Uani 1 1 d . . . . .
H15 H 1.0316 0.8352 0.3419 0.023 Uiso 1 1 calc R U . . .
C16 C 1.0657(3) 0.8129(3) 0.4581(2) 0.0227(8) Uani 1 1 d . . . . .
H16A H 0.9936 0.8321 0.4750 0.034 Uiso 1 1 calc R U . . .
H16B H 1.1232 0.8803 0.4788 0.034 Uiso 1 1 calc R U . . .
H16C H 1.0884 0.7524 0.4809 0.034 Uiso 1 1 calc R U . . .
C17 C 1.1668(3) 0.7443(4) 0.3385(3) 0.0299(10) Uani 1 1 d . . . . .
H17A H 1.1886 0.6818 0.3592 0.045 Uiso 1 1 calc R U . . .
H17B H 1.2241 0.8115 0.3617 0.045 Uiso 1 1 calc R U . . .
H17C H 1.1605 0.7217 0.2781 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8372(3) 0.3998(3) 0.1548(2) 0.0199(8) Uani 1 1 d . . . . .
H9 H 0.7871 0.3433 0.1724 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4311(3) 0.3559(3) 0.1020(2) 0.0198(8) Uani 1 1 d . . . . .
C33 C 0.8029(4) 0.9207(4) 0.5938(2) 0.0258(9) Uani 1 1 d . . . . .
H33A H 0.8764 0.9280 0.5749 0.039 Uiso 1 1 calc R U . . .
H33B H 0.8132 0.9177 0.6512 0.039 Uiso 1 1 calc R U . . .
H33C H 0.7657 0.9863 0.5904 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4898(4) 0.6323(3) 0.4599(2) 0.0249(9) Uani 1 1 d . . . . .
H30A H 0.5143 0.5730 0.4171 0.037 Uiso 1 1 calc R U . . .
H30B H 0.4157 0.6046 0.4712 0.037 Uiso 1 1 calc R U . . .
H30C H 0.5442 0.6517 0.5106 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5068(3) 0.7974(4) 0.1799(2) 0.0241(9) Uani 1 1 d . . . . .
H28A H 0.5471 0.8682 0.1752 0.036 Uiso 1 1 calc R U . . .
H28B H 0.4343 0.7786 0.1437 0.036 Uiso 1 1 calc R U . . .
H28C H 0.5518 0.7358 0.1634 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8310(4) 0.7040(4) 0.1368(3) 0.0284(9) Uani 1 1 d . . . . .
H14A H 0.7851 0.6320 0.1045 0.043 Uiso 1 1 calc R U . . .
H14B H 0.8463 0.7517 0.1005 0.043 Uiso 1 1 calc R U . . .
H14C H 0.7903 0.7435 0.1802 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4727(3) 0.2878(3) 0.1515(2) 0.0199(8) Uani 1 1 d . . . . .
C10 C 0.9423(4) 0.3441(4) 0.1335(3) 0.0333(11) Uani 1 1 d . . . . .
H10A H 0.9928 0.3944 0.1130 0.050 Uiso 1 1 calc R U . . .
H10B H 0.9195 0.2712 0.0909 0.050 Uiso 1 1 calc R U . . .
H10C H 0.9814 0.3313 0.1831 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4258(3) 0.3166(3) 0.2269(2) 0.0181(8) Uani 1 1 d . . . . .
C13 C 1.0144(4) 0.6279(4) 0.1103(3) 0.0338(11) Uani 1 1 d . . . . .
H13A H 1.0857 0.6147 0.1371 0.051 Uiso 1 1 calc R U . . .
H13B H 1.0297 0.6804 0.0774 0.051 Uiso 1 1 calc R U . . .
H13C H 0.9733 0.5556 0.0743 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7866(4) 0.7089(4) 0.5446(3) 0.0291(10) Uani 1 1 d . . . . .
H34A H 0.7382 0.6391 0.5111 0.044 Uiso 1 1 calc R U . . .
H34B H 0.7989 0.7077 0.6023 0.044 Uiso 1 1 calc R U . . .
H34C H 0.8590 0.7141 0.5239 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3593(3) 0.4268(3) 0.1462(2) 0.0192(8) Uani 1 1 d . . . . .
C43 C 0.5422(4) 0.1939(4) 0.1254(3) 0.0356(11) Uani 1 1 d . . . . .
H43A H 0.5893 0.2109 0.0856 0.053 Uiso 1 1 calc R U . . .
H43B H 0.4923 0.1219 0.0997 0.053 Uiso 1 1 calc R U . . .
H43C H 0.5903 0.1878 0.1739 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3552(3) 0.4000(3) 0.2225(2) 0.0201(8) Uani 1 1 d . . . . .
C45 C 0.8428(19) 0.8451(10) -0.1150(11) 0.084(7) Uani 0.5 1 d D U P A -1
H45A H 0.8534 0.8519 -0.1700 0.125 Uiso 0.5 1 calc R U P A -1
H45B H 0.7683 0.8029 -0.1178 0.125 Uiso 0.5 1 calc R U P A -1
H45C H 0.9008 0.8045 -0.0961 0.125 Uiso 0.5 1 calc R U P A -1
C25 C 0.7009(4) 1.0683(3) 0.3064(3) 0.0283(10) Uani 1 1 d . . . . .
H25A H 0.6184 1.0554 0.2980 0.042 Uiso 1 1 calc R U . . .
H25B H 0.7274 1.1151 0.2720 0.042 Uiso 1 1 calc R U . . .
H25C H 0.7287 1.1077 0.3647 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2893(4) 0.5030(4) 0.1143(3) 0.0327(11) Uani 1 1 d . . . . .
H41A H 0.2741 0.5636 0.1608 0.049 Uiso 1 1 calc R U . . .
H41B H 0.2179 0.4586 0.0835 0.049 Uiso 1 1 calc R U . . .
H41C H 0.3299 0.5366 0.0778 0.049 Uiso 1 1 calc R U . . .
C12 C 0.9430(3) 0.6798(3) 0.1766(2) 0.0210(8) Uani 1 1 d . . . . .
H12 H 0.9860 0.7559 0.2081 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4495(4) 0.3439(4) 0.0146(2) 0.0335(11) Uani 1 1 d . . . . .
H42A H 0.4422 0.4159 0.0018 0.050 Uiso 1 1 calc R U . . .
H42B H 0.3932 0.2835 -0.0228 0.050 Uiso 1 1 calc R U . . .
H42C H 0.5250 0.3247 0.0074 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2807(4) 0.4479(4) 0.2852(3) 0.0321(10) Uani 1 1 d . . . . .
H40A H 0.3137 0.4458 0.3400 0.048 Uiso 1 1 calc R U . . .
H40B H 0.2059 0.4022 0.2701 0.048 Uiso 1 1 calc R U . . .
H40C H 0.2742 0.5267 0.2862 0.048 Uiso 1 1 calc R U . . .
O47 O 0.9856(6) 1.0433(6) -0.0095(5) 0.056(2) Uani 0.5 1 d . . P A -1
C46 C 0.798(2) 1.0082(17) 0.0581(11) 0.080(10) Uani 0.5 1 d D . P A -1
H46A H 0.8129 0.9454 0.0807 0.120 Uiso 0.5 1 calc R U P A -1
H46B H 0.7161 1.0085 0.0486 0.120 Uiso 0.5 1 calc R U P A -1
H46C H 0.8337 1.0804 0.0973 0.120 Uiso 0.5 1 calc R U P A -1
C48 C 0.7916(11) 1.0765(10) -0.1022(8) 0.065(3) Uani 0.5 1 d D U P A -1
H48A H 0.7602 1.1376 -0.0656 0.097 Uiso 0.5 1 calc R U P A -1
H48B H 0.7316 1.0285 -0.1448 0.097 Uiso 0.5 1 calc R U P A -1
H48C H 0.8497 1.1095 -0.1285 0.097 Uiso 0.5 1 calc R U P A -1
Si2 Si 1.1119(4) 1.0330(4) 0.0313(3) 0.0395(9) Uani 0.5 1 d D . P A -1
C47 C 1.1050(13) 0.9262(10) 0.0894(8) 0.073(4) Uani 0.5 1 d D . P A -1
H47A H 1.0720 0.9556 0.1398 0.110 Uiso 0.5 1 calc R U P A -1
H47B H 1.1810 0.9106 0.1043 0.110 Uiso 0.5 1 calc R U P A -1
H47C H 1.0583 0.8559 0.0551 0.110 Uiso 0.5 1 calc R U P A -1
C50 C 1.1676(15) 1.1783(8) 0.0900(9) 0.049(4) Uani 0.5 1 d D . P A -1
H50A H 1.1648 1.2274 0.0534 0.074 Uiso 0.5 1 calc R U P A -1
H50B H 1.2457 1.1819 0.1144 0.074 Uiso 0.5 1 calc R U P A -1
H50C H 1.1223 1.2042 0.1341 0.074 Uiso 0.5 1 calc R U P A -1
C49 C 1.218(2) 1.004(2) -0.0407(16) 0.099(10) Uani 0.5 1 d D . P A -1
H49A H 1.1932 0.9298 -0.0816 0.148 Uiso 0.5 1 calc R U P A -1
H49B H 1.2905 1.0035 -0.0095 0.148 Uiso 0.5 1 calc R U P A -1
H49C H 1.2245 1.0634 -0.0690 0.148 Uiso 0.5 1 calc R U P A -1
HC H 0.594(3) 0.554(3) 0.183(2) 0.027(12) Uiso 1 1 d . . . . .
HA H 0.530(4) 0.580(4) 0.281(3) 0.056(16) Uiso 1 1 d . . . . .
HB H 0.641(4) 0.453(4) 0.264(3) 0.036(13) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ir Ir -1.5205 8.3532 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0864 0.0750 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -10.9608 4.1580 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
U1 Ir1 HC 53.9(15) . . ?
U1 Ir1 HA 52(2) . . ?
U1 Ir1 HB 52.6(17) . . ?
C37 Ir1 U1 150.43(10) . . ?
C37 Ir1 HC 98.5(15) . . ?
C37 Ir1 HA 141(2) . . ?
C37 Ir1 HB 127.3(16) . . ?
C36 Ir1 U1 146.37(10) . . ?
C36 Ir1 C37 37.38(14) . . ?
C36 Ir1 HC 123.9(15) . . ?
C36 Ir1 HA 156(2) . . ?
C36 Ir1 HB 96.4(17) . . ?
C35 Ir1 U1 143.22(10) . . ?
C35 Ir1 C37 62.53(14) . . ?
C35 Ir1 C36 37.57(14) . . ?
C35 Ir1 C38 63.14(14) . . ?
C35 Ir1 C39 37.42(14) . . ?
C35 Ir1 HC 160.4(15) . . ?
C35 Ir1 HA 119(2) . . ?
C35 Ir1 HB 97.5(17) . . ?
C38 Ir1 U1 148.80(10) . . ?
C38 Ir1 C37 37.34(14) . . ?
C38 Ir1 C36 62.91(14) . . ?
C38 Ir1 HC 105.3(16) . . ?
C38 Ir1 HA 105(2) . . ?
C38 Ir1 HB 158.6(17) . . ?
C39 Ir1 U1 145.28(10) . . ?
C39 Ir1 C37 61.99(14) . . ?
C39 Ir1 C36 62.34(14) . . ?
C39 Ir1 C38 37.53(14) . . ?
C39 Ir1 HC 139.7(16) . . ?
C39 Ir1 HA 95(2) . . ?
C39 Ir1 HB 129.7(17) . . ?
HC Ir1 HA 78(2) . . ?
HC Ir1 HB 91(2) . . ?
HA Ir1 HB 92(3) . . ?
Ir1 U1 HC 29.7(10) . . ?
Ir1 U1 HA 28.6(12) . . ?
Ir1 U1 HB 30.2(11) . . ?
C22 U1 Ir1 118.42(7) . . ?
C22 U1 C21 29.20(10) . . ?
C22 U1 C19 48.77(10) . . ?
C22 U1 C2 100.16(10) . . ?
C22 U1 C20 48.58(10) . . ?
C22 U1 C4 136.87(10) . . ?
C22 U1 HC 103.0(10) . . ?
C22 U1 HA 95.5(12) . . ?
C22 U1 HB 148.0(11) . . ?
C21 U1 Ir1 92.09(7) . . ?
C21 U1 C20 29.47(10) . . ?
C21 U1 HC 85.7(10) . . ?
C21 U1 HA 66.8(12) . . ?
C21 U1 HB 119.7(11) . . ?
C5 U1 Ir1 92.93(8) . . ?
C5 U1 C22 148.02(11) . . ?
C5 U1 C21 171.63(10) . . ?
C5 U1 C3 48.78(11) . . ?
C5 U1 C19 123.14(11) . . ?
C5 U1 C2 48.26(10) . . ?
C5 U1 C20 143.50(11) . . ?
C5 U1 C4 29.32(10) . . ?
C5 U1 HC 101.9(10) . . ?
C5 U1 HA 116.3(12) . . ?
C5 U1 HB 64.0(11) . . ?
C18 U1 Ir1 138.56(8) . . ?
C18 U1 C22 29.63(10) . . ?
C18 U1 C21 48.24(10) . . ?
C18 U1 C5 125.14(11) . . ?
C18 U1 C3 105.19(11) . . ?
C18 U1 C19 29.26(10) . . ?
C18 U1 C2 84.80(11) . . ?
C18 U1 C20 48.24(10) . . ?
C18 U1 C4 132.75(11) . . ?
C18 U1 C1 95.96(11) . . ?
C18 U1 HC 131.8(10) . . ?
C18 U1 HA 110.4(12) . . ?
C18 U1 HB 155.7(10) . . ?
C3 U1 Ir1 113.05(7) . . ?
C3 U1 C22 107.83(10) . . ?
C3 U1 C21 134.25(10) . . ?
C3 U1 C19 128.40(10) . . ?
C3 U1 C2 29.65(10) . . ?
C3 U1 C20 153.26(11) . . ?
C3 U1 C4 29.79(10) . . ?
C3 U1 HC 97.7(10) . . ?
C3 U1 HA 140.7(12) . . ?
C3 U1 HB 96.9(11) . . ?
C19 U1 Ir1 118.44(8) . . ?
C19 U1 C21 48.49(10) . . ?
C19 U1 C20 29.36(10) . . ?
C19 U1 HC 129.4(10) . . ?
C19 U1 HA 90.7(12) . . ?
C19 U1 HB 126.6(10) . . ?
C2 U1 Ir1 136.63(7) . . ?
C2 U1 C21 129.06(10) . . ?
C2 U1 C19 101.38(11) . . ?
C2 U1 C20 130.18(10) . . ?
C2 U1 HC 127.2(10) . . ?
C2 U1 HA 164.1(12) . . ?
C2 U1 HB 111.2(11) . . ?
C20 U1 Ir1 91.94(7) . . ?
C20 U1 HC 100.1(10) . . ?
C20 U1 HA 63.4(12) . . ?
C20 U1 HB 109.8(11) . . ?
C4 U1 Ir1 88.28(7) . . ?
C4 U1 C21 157.75(10) . . ?
C4 U1 C19 146.89(10) . . ?
C4 U1 C2 48.57(10) . . ?
C4 U1 C20 172.77(11) . . ?
C4 U1 HC 83.6(10) . . ?
C4 U1 HA 116.8(12) . . ?
C4 U1 HB 67.5(11) . . ?
C1 U1 Ir1 121.06(7) . . ?
C1 U1 C22 120.50(10) . . ?
C1 U1 C21 143.90(10) . . ?
C1 U1 C5 29.20(10) . . ?
C1 U1 C3 48.53(11) . . ?
C1 U1 C19 98.97(11) . . ?
C1 U1 C2 29.03(10) . . ?
C1 U1 C20 126.37(10) . . ?
C1 U1 C4 48.26(10) . . ?
C1 U1 HC 130.0(10) . . ?
C1 U1 HA 139.3(12) . . ?
C1 U1 HB 91.1(11) . . ?
HC U1 HA 45.4(15) . . ?
HC U1 HB 52.6(14) . . ?
HA U1 HB 52.9(16) . . ?
O47 Si1 C45 110.4(8) . . ?
O47 Si1 C46 101.4(10) . . ?
O47 Si1 C48 108.1(6) . . ?
C46 Si1 C45 120.1(10) . . ?
C48 Si1 C45 105.2(8) . . ?
C48 Si1 C46 111.2(10) . . ?
C5 C6 H6 108.2 . . ?
C5 C6 C8 110.0(3) . . ?
C5 C6 C7 113.0(3) . . ?
C8 C6 H6 108.2 . . ?
C8 C6 C7 109.2(3) . . ?
C7 C6 H6 108.2 . . ?
C21 C22 U1 76.39(19) . . ?
C21 C22 C18 107.2(3) . . ?
C21 C22 C23 128.6(3) . . ?
C18 C22 U1 74.23(19) . . ?
C18 C22 C23 122.9(3) . . ?
C23 C22 U1 125.2(2) . . ?
C22 C21 U1 74.41(19) . . ?
C22 C21 C26 130.1(3) . . ?
C22 C21 C20 108.5(3) . . ?
C26 C21 U1 119.6(2) . . ?
C20 C21 U1 75.87(19) . . ?
C20 C21 C26 121.3(3) . . ?
C6 C5 U1 122.1(2) . . ?
C4 C5 U1 76.4(2) . . ?
C4 C5 C6 128.1(3) . . ?
C1 C5 U1 75.4(2) . . ?
C1 C5 C6 122.8(3) . . ?
C1 C5 C4 108.4(3) . . ?
C19 C32 H32 106.8 . . ?
C19 C32 C33 111.6(3) . . ?
C19 C32 C34 114.5(3) . . ?
C33 C32 H32 106.8 . . ?
C34 C32 H32 106.8 . . ?
C34 C32 C33 109.8(3) . . ?
U1 C18 H18 113.7 . . ?
C22 C18 U1 76.14(19) . . ?
C22 C18 H18 125.2 . . ?
C19 C18 U1 77.1(2) . . ?
C19 C18 C22 109.6(3) . . ?
C19 C18 H18 125.2 . . ?
C2 C3 U1 76.2(2) . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 C12 121.6(3) . . ?
C4 C3 U1 76.0(2) . . ?
C4 C3 C12 131.1(3) . . ?
C12 C3 U1 112.9(2) . . ?
C21 C26 H26 106.2 . . ?
C27 C26 C21 112.7(3) . . ?
C27 C26 H26 106.2 . . ?
C27 C26 C28 109.6(3) . . ?
C28 C26 C21 115.4(3) . . ?
C28 C26 H26 106.2 . . ?
C32 C19 U1 123.8(2) . . ?
C18 C19 U1 73.6(2) . . ?
C18 C19 C32 125.6(3) . . ?
C18 C19 C20 107.4(3) . . ?
C20 C19 U1 76.2(2) . . ?
C20 C19 C32 126.2(3) . . ?
C3 C2 U1 74.2(2) . . ?
C3 C2 C15 126.6(3) . . ?
C1 C2 U1 74.3(2) . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 C15 124.0(3) . . ?
C15 C2 U1 129.2(2) . . ?
C21 C20 U1 74.66(19) . . ?
C21 C20 C29 125.5(3) . . ?
C19 C20 U1 74.5(2) . . ?
C19 C20 C21 107.4(3) . . ?
C19 C20 C29 126.5(3) . . ?
C29 C20 U1 123.6(2) . . ?
C5 C4 U1 74.3(2) . . ?
C5 C4 C3 107.4(3) . . ?
C5 C4 C9 120.5(3) . . ?
C3 C4 U1 74.20(19) . . ?
C3 C4 C9 131.0(3) . . ?
C9 C4 U1 126.4(2) . . ?
U1 C1 H1 114.6 . . ?
C5 C1 U1 75.4(2) . . ?
C5 C1 H1 125.4 . . ?
C2 C1 U1 76.7(2) . . ?
C2 C1 C5 109.2(3) . . ?
C2 C1 H1 125.4 . . ?
C22 C23 H23 108.4 . . ?
C22 C23 C24 113.2(3) . . ?
C22 C23 C25 110.2(3) . . ?
C24 C23 H23 108.4 . . ?
C24 C23 C25 108.2(3) . . ?
C25 C23 H23 108.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C44 H44A 109.5 . . ?
C35 C44 H44B 109.5 . . ?
C35 C44 H44C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C29 C31 111.0(3) . . ?
C20 C29 H29 106.5 . . ?
C20 C29 C30 116.1(3) . . ?
C31 C29 H29 106.5 . . ?
C30 C29 C31 109.7(3) . . ?
C30 C29 H29 106.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C15 H15 108.6 . . ?
C2 C15 C16 113.2(3) . . ?
C2 C15 C17 108.7(3) . . ?
C16 C15 H15 108.6 . . ?
C16 C15 C17 109.0(3) . . ?
C17 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C9 H9 105.9 . . ?
C4 C9 C10 108.7(3) . . ?
C11 C9 C4 120.2(3) . . ?
C11 C9 H9 105.9 . . ?
C11 C9 C10 109.2(3) . . ?
C10 C9 H9 105.9 . . ?
C36 C37 Ir1 71.2(2) . . ?
C36 C37 C42 125.0(4) . . ?
C38 C37 Ir1 70.9(2) . . ?
C38 C37 C36 108.8(3) . . ?
C38 C37 C42 125.8(4) . . ?
C42 C37 Ir1 129.3(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C37 C36 Ir1 71.4(2) . . ?
C37 C36 C43 126.3(4) . . ?
C35 C36 Ir1 70.3(2) . . ?
C35 C36 C37 107.4(3) . . ?
C35 C36 C43 126.0(4) . . ?
C43 C36 Ir1 128.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C44 C35 Ir1 127.2(3) . . ?
C36 C35 Ir1 72.1(2) . . ?
C36 C35 C44 125.5(4) . . ?
C39 C35 Ir1 71.5(2) . . ?
C39 C35 C44 126.4(4) . . ?
C39 C35 C36 107.7(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C38 Ir1 71.8(2) . . ?
C37 C38 C39 106.7(3) . . ?
C37 C38 C41 126.7(4) . . ?
C39 C38 Ir1 70.8(2) . . ?
C39 C38 C41 126.1(4) . . ?
C41 C38 Ir1 128.6(3) . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C39 Ir1 71.1(2) . . ?
C35 C39 C38 109.2(3) . . ?
C35 C39 C40 126.1(4) . . ?
C38 C39 Ir1 71.6(2) . . ?
C38 C39 C40 124.5(4) . . ?
C40 C39 Ir1 126.7(3) . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C3 C12 C14 112.3(3) . . ?
C3 C12 C13 115.5(3) . . ?
C3 C12 H12 105.7 . . ?
C14 C12 H12 105.7 . . ?
C13 C12 C14 111.0(3) . . ?
C13 C12 H12 105.7 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 O47 Si2 150.1(6) . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O47 Si2 C47 110.6(6) . . ?
O47 Si2 C50 103.3(7) . . ?
O47 Si2 C49 116.4(11) . . ?
C47 Si2 C49 109.6(9) . . ?
C50 Si2 C47 116.7(7) . . ?
C50 Si2 C49 100.1(11) . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 U1 3.0308(3) . ?
Ir1 C37 2.235(4) . ?
Ir1 C36 2.232(4) . ?
Ir1 C35 2.208(4) . ?
Ir1 C38 2.224(4) . ?
Ir1 C39 2.213(4) . ?
Ir1 HC 1.51(4) . ?
Ir1 HA 1.47(5) . ?
Ir1 HB 1.54(5) . ?
U1 C22 2.802(3) . ?
U1 C21 2.827(3) . ?
U1 C5 2.786(4) . ?
U1 C18 2.777(3) . ?
U1 C3 2.790(4) . ?
U1 C19 2.821(4) . ?
U1 C2 2.816(3) . ?
U1 C20 2.843(3) . ?
U1 C4 2.813(3) . ?
U1 C1 2.786(4) . ?
U1 HC 2.46(4) . ?
U1 HA 2.42(5) . ?
U1 HB 2.43(4) . ?
Si1 C45 1.862(9) . ?
Si1 O47 1.623(9) . ?
Si1 C46 1.861(9) . ?
Si1 C48 1.844(8) . ?
C6 H6 1.0000 . ?
C6 C5 1.517(5) . ?
C6 C8 1.521(5) . ?
C6 C7 1.529(5) . ?
C22 C21 1.419(5) . ?
C22 C18 1.427(5) . ?
C22 C23 1.517(5) . ?
C21 C26 1.528(5) . ?
C21 C20 1.442(5) . ?
C5 C4 1.417(5) . ?
C5 C1 1.405(5) . ?
C32 H32 1.0000 . ?
C32 C19 1.522(5) . ?
C32 C33 1.532(5) . ?
C32 C34 1.522(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.415(5) . ?
C3 C2 1.435(5) . ?
C3 C4 1.440(5) . ?
C3 C12 1.517(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.519(5) . ?
C26 C28 1.524(5) . ?
C19 C20 1.436(5) . ?
C2 C1 1.404(5) . ?
C2 C15 1.522(5) . ?
C20 C29 1.515(5) . ?
C4 C9 1.532(5) . ?
C1 H1 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.523(5) . ?
C23 C25 1.535(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C35 1.507(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.540(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.533(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C9 1.531(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.523(5) . ?
C15 C17 1.530(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.540(5) . ?
C37 C36 1.431(6) . ?
C37 C38 1.427(5) . ?
C37 C42 1.497(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.541(6) . ?
C36 C35 1.430(5) . ?
C36 C43 1.504(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 C39 1.418(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.538(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 C39 1.427(5) . ?
C38 C41 1.498(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 C40 1.510(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 H12 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O47 Si2 1.638(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Si2 C47 1.850(8) . ?
Si2 C50 1.813(8) . ?
Si2 C49 1.859(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
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
Ir1 C37 C36 C35 61.5(3) . . . . ?
Ir1 C37 C36 C43 -124.9(4) . . . . ?
Ir1 C37 C38 C39 -62.6(3) . . . . ?
Ir1 C37 C38 C41 125.0(4) . . . . ?
Ir1 C36 C35 C44 -123.4(4) . . . . ?
Ir1 C36 C35 C39 63.0(3) . . . . ?
Ir1 C35 C39 C38 61.8(3) . . . . ?
Ir1 C35 C39 C40 -122.2(4) . . . . ?
Ir1 C38 C39 C35 -61.5(3) . . . . ?
Ir1 C38 C39 C40 122.4(4) . . . . ?
U1 C22 C21 C26 -115.8(4) . . . . ?
U1 C22 C21 C20 68.9(2) . . . . ?
U1 C22 C18 C19 -70.6(3) . . . . ?
U1 C22 C23 C24 -67.0(4) . . . . ?
U1 C22 C23 C25 171.7(3) . . . . ?
U1 C21 C26 C27 174.2(2) . . . . ?
U1 C21 C26 C28 -58.9(4) . . . . ?
U1 C21 C20 C19 67.9(2) . . . . ?
U1 C21 C20 C29 -120.6(3) . . . . ?
U1 C5 C4 C3 67.4(2) . . . . ?
U1 C5 C4 C9 -123.3(3) . . . . ?
U1 C5 C1 C2 -69.9(3) . . . . ?
U1 C18 C19 C32 120.2(4) . . . . ?
U1 C18 C19 C20 -69.3(2) . . . . ?
U1 C3 C2 C1 67.3(2) . . . . ?
U1 C3 C2 C15 -127.4(3) . . . . ?
U1 C3 C4 C5 -67.4(2) . . . . ?
U1 C3 C4 C9 124.8(4) . . . . ?
U1 C3 C12 C14 -25.1(4) . . . . ?
U1 C3 C12 C13 -153.8(3) . . . . ?
U1 C19 C20 C21 -68.0(2) . . . . ?
U1 C19 C20 C29 120.6(4) . . . . ?
U1 C2 C1 C5 69.1(3) . . . . ?
U1 C2 C15 C16 73.8(4) . . . . ?
U1 C2 C15 C17 -164.9(3) . . . . ?
U1 C20 C29 C31 167.7(2) . . . . ?
U1 C20 C29 C30 41.5(4) . . . . ?
U1 C4 C9 C11 52.9(5) . . . . ?
U1 C4 C9 C10 179.7(3) . . . . ?
Si1 O47 Si2 C47 -21.5(17) . . . . ?
Si1 O47 Si2 C50 -147.1(14) . . . . ?
Si1 O47 Si2 C49 104.4(17) . . . . ?
C6 C5 C4 U1 120.4(4) . . . . ?
C6 C5 C4 C3 -172.2(3) . . . . ?
C6 C5 C4 C9 -2.9(6) . . . . ?
C6 C5 C1 U1 -119.1(3) . . . . ?
C6 C5 C1 C2 171.0(3) . . . . ?
C22 C21 C26 C27 -91.6(5) . . . . ?
C22 C21 C26 C28 35.3(5) . . . . ?
C22 C21 C20 U1 -67.9(2) . . . . ?
C22 C21 C20 C19 0.0(4) . . . . ?
C22 C21 C20 C29 171.5(3) . . . . ?
C22 C18 C19 U1 70.0(2) . . . . ?
C22 C18 C19 C32 -169.8(3) . . . . ?
C22 C18 C19 C20 0.7(4) . . . . ?
C21 C22 C18 U1 69.9(2) . . . . ?
C21 C22 C18 C19 -0.7(4) . . . . ?
C21 C22 C23 C24 -168.3(3) . . . . ?
C21 C22 C23 C25 70.4(5) . . . . ?
C21 C20 C29 C31 -97.5(4) . . . . ?
C21 C20 C29 C30 136.3(4) . . . . ?
C5 C4 C9 C11 145.4(4) . . . . ?
C5 C4 C9 C10 -87.8(4) . . . . ?
C32 C19 C20 U1 -122.0(4) . . . . ?
C32 C19 C20 C21 170.0(3) . . . . ?
C32 C19 C20 C29 -1.4(6) . . . . ?
C18 C22 C21 U1 -68.4(2) . . . . ?
C18 C22 C21 C26 175.8(3) . . . . ?
C18 C22 C21 C20 0.4(4) . . . . ?
C18 C22 C23 C24 26.4(5) . . . . ?
C18 C22 C23 C25 -94.9(4) . . . . ?
C18 C19 C20 U1 67.6(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C18 C19 C20 C29 -171.8(3) . . . . ?
C3 C2 C1 U1 -67.3(2) . . . . ?
C3 C2 C1 C5 1.8(4) . . . . ?
C3 C2 C15 C16 173.5(3) . . . . ?
C3 C2 C15 C17 -65.2(5) . . . . ?
C3 C4 C9 C11 -48.2(6) . . . . ?
C3 C4 C9 C10 78.6(5) . . . . ?
C26 C21 C20 U1 116.3(3) . . . . ?
C26 C21 C20 C19 -175.9(3) . . . . ?
C26 C21 C20 C29 -4.4(5) . . . . ?
C19 C20 C29 C31 72.4(5) . . . . ?
C19 C20 C29 C30 -53.8(5) . . . . ?
C2 C3 C4 U1 70.4(2) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C2 C3 C4 C9 -164.8(4) . . . . ?
C2 C3 C12 C14 -112.6(4) . . . . ?
C2 C3 C12 C13 118.7(4) . . . . ?
C20 C21 C26 C27 83.2(4) . . . . ?
C20 C21 C26 C28 -149.9(3) . . . . ?
C4 C5 C1 U1 70.0(2) . . . . ?
C4 C5 C1 C2 0.0(4) . . . . ?
C4 C3 C2 U1 -70.3(2) . . . . ?
C4 C3 C2 C1 -2.9(4) . . . . ?
C4 C3 C2 C15 162.3(3) . . . . ?
C4 C3 C12 C14 66.0(5) . . . . ?
C4 C3 C12 C13 -62.7(5) . . . . ?
C1 C5 C4 U1 -69.3(3) . . . . ?
C1 C5 C4 C3 -1.9(4) . . . . ?
C1 C5 C4 C9 167.4(3) . . . . ?
C1 C2 C15 C16 -23.5(5) . . . . ?
C1 C2 C15 C17 97.8(4) . . . . ?
C23 C22 C21 U1 124.5(4) . . . . ?
C23 C22 C21 C26 8.7(6) . . . . ?
C23 C22 C21 C20 -166.7(3) . . . . ?
C23 C22 C18 U1 -122.1(3) . . . . ?
C23 C22 C18 C19 167.3(3) . . . . ?
C8 C6 C5 U1 -164.9(3) . . . . ?
C8 C6 C5 C4 97.1(4) . . . . ?
C8 C6 C5 C1 -72.0(5) . . . . ?
C7 C6 C5 U1 -42.6(4) . . . . ?
C7 C6 C5 C4 -140.6(4) . . . . ?
C7 C6 C5 C1 50.3(5) . . . . ?
C44 C35 C39 Ir1 123.1(4) . . . . ?
C44 C35 C39 C38 -175.1(4) . . . . ?
C44 C35 C39 C40 0.9(6) . . . . ?
C15 C2 C1 U1 127.0(3) . . . . ?
C15 C2 C1 C5 -163.9(3) . . . . ?
C37 C36 C35 Ir1 -62.2(3) . . . . ?
C37 C36 C35 C44 174.4(4) . . . . ?
C37 C36 C35 C39 0.8(4) . . . . ?
C37 C38 C39 Ir1 63.2(3) . . . . ?
C37 C38 C39 C35 1.8(4) . . . . ?
C37 C38 C39 C40 -174.3(4) . . . . ?
C33 C32 C19 U1 128.9(3) . . . . ?
C33 C32 C19 C18 35.3(5) . . . . ?
C33 C32 C19 C20 -133.4(4) . . . . ?
C36 C37 C38 Ir1 61.4(3) . . . . ?
C36 C37 C38 C39 -1.2(4) . . . . ?
C36 C37 C38 C41 -173.6(4) . . . . ?
C36 C35 C39 Ir1 -63.4(3) . . . . ?
C36 C35 C39 C38 -1.6(4) . . . . ?
C36 C35 C39 C40 174.4(4) . . . . ?
C34 C32 C19 U1 3.4(4) . . . . ?
C34 C32 C19 C18 -90.2(5) . . . . ?
C34 C32 C19 C20 101.1(4) . . . . ?
C38 C37 C36 Ir1 -61.2(3) . . . . ?
C38 C37 C36 C35 0.3(4) . . . . ?
C38 C37 C36 C43 173.9(4) . . . . ?
C43 C36 C35 Ir1 124.1(4) . . . . ?
C43 C36 C35 C44 0.8(6) . . . . ?
C43 C36 C35 C39 -172.8(4) . . . . ?
C45 Si1 O47 Si2 -52.1(18) . . . . ?
C41 C38 C39 Ir1 -124.3(4) . . . . ?
C41 C38 C39 C35 174.2(4) . . . . ?
C41 C38 C39 C40 -1.9(6) . . . . ?
C12 C3 C2 U1 108.6(3) . . . . ?
C12 C3 C2 C1 175.9(3) . . . . ?
C12 C3 C2 C15 -18.9(5) . . . . ?
C12 C3 C4 U1 -108.3(4) . . . . ?
C12 C3 C4 C5 -175.7(4) . . . . ?
C12 C3 C4 C9 16.5(6) . . . . ?
C42 C37 C36 Ir1 125.4(4) . . . . ?
C42 C37 C36 C35 -173.1(4) . . . . ?
C42 C37 C36 C43 0.5(6) . . . . ?
C42 C37 C38 Ir1 -125.3(4) . . . . ?
C42 C37 C38 C39 172.1(4) . . . . ?
C42 C37 C38 C41 -0.2(6) . . . . ?
C46 Si1 O47 Si2 76.2(16) . . . . ?
C48 Si1 O47 Si2 -166.7(13) . . . . ?
