# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_czy_ii_019_0m
_database_code_depnum_ccdc_archive 'CCDC 2349727'
loop_
_audit_author_name
_audit_author_address
'Christopher Ye'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2024-04-20 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H76 Ir U, 0.5(C6 H18 O Si2)'
_chemical_formula_sum            'C47 H85 Ir O0.50 Si U'
_chemical_formula_weight         1116.46
_chemical_melting_point          ?
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)'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0803(12)
_cell_length_b                   12.3459(12)
_cell_length_c                   16.9963(17)
_cell_angle_alpha                105.679(4)
_cell_angle_beta                 96.253(4)
_cell_angle_gamma                96.290(4)
_cell_volume                     2400.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42447
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.522
_cell_measurement_theta_min      2.310
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.612
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11274
_reflns_number_total             13551
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A 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)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.013
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_czy_ii_128_0m
_database_code_depnum_ccdc_archive 'CCDC 2349728'
loop_
_audit_author_name
_audit_author_address
'Christopher Ye'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2024-04-20 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_czy_ii_128_0m       
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: Minor disorder and substantial thermal motion available to these
ligand substituents causes a wide Ueq range for carbon atoms in this structure.
Efforts have been made to model disorder where appropriate.
;
# end Validation Reply Form
_audit_creation_date             2023-04-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H152 Ir2 S4 U2, C6 H14'
_chemical_formula_sum            'C96 H166 Ir2 S4 U2'
_chemical_formula_weight         2308.98
_chemical_melting_point          ?
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)'
S S 0.1300 0.1309 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -10.9608 4.1580 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.472(3)
_cell_length_b                   18.083(2)
_cell_length_c                   17.948(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.352(4)
_cell_angle_gamma                90
_cell_volume                     9437.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61141
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      2.310
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.687
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1605 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.8372.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8562
_reflns_number_total             9655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A 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)'
_refine_diff_density_max         2.264
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9655
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+75.6581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C47 = C47-C46
 1.54 with sigma of 0.01
 Ir1-HB
 1.53 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H16A)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16), C16(H16A), C24(H24), C27(H27), C30(H30),
  C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C17B(H17D,H17E,
 H17F), C18(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.62507(2) 0.28938(2) 0.69938(2) 0.02262(6) Uani 1 1 d . . . . .
HA H 0.631(2) 0.167(3) 0.648(3) 0.043(16) Uiso 1 1 d . . . . .
HB H 0.578(3) 0.2293(18) 0.586(4) 0.08(2) Uiso 1 1 d D . . . .
Ir1 Ir 0.57828(2) 0.15031(2) 0.61484(2) 0.03469(7) Uani 1 1 d D . . . .
S1 S 0.54292(4) 0.34757(6) 0.70647(7) 0.0271(2) Uani 1 1 d . . . . .
S2 S 0.55812(4) 0.18779(6) 0.73101(7) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.51382(15) 0.2605(2) 0.7170(2) 0.0222(9) Uani 1 1 d . . . . .
H1 H 0.4934(17) 0.252(3) 0.667(3) 0.022(12) Uiso 1 1 d . . . . .
C2 C 0.61791(17) 0.4316(3) 0.6329(3) 0.0278(10) Uani 1 1 d . . . . .
C3 C 0.60442(18) 0.3843(3) 0.5696(3) 0.0312(11) Uani 1 1 d . . . . .
C4 C 0.6437(2) 0.3446(3) 0.5559(3) 0.0343(12) Uani 1 1 d . . . . .
C5 C 0.68186(18) 0.3675(3) 0.6106(3) 0.0358(12) Uani 1 1 d . . . . .
C6 C 0.66465(18) 0.4191(3) 0.6582(3) 0.0326(11) Uani 1 1 d . . . . .
H6 H 0.6823 0.4419 0.7010 0.039 Uiso 1 1 calc R U . . .
C7 C 0.59095(19) 0.4954(3) 0.6591(3) 0.0371(12) Uani 1 1 d . . . . .
H7 H 0.5575 0.4826 0.6478 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5987(3) 0.5647(3) 0.6138(4) 0.0571(17) Uani 1 1 d . . . . .
H8A H 0.6310 0.5798 0.6260 0.086 Uiso 1 1 calc R U . . .
H8B H 0.5789 0.6047 0.6267 0.086 Uiso 1 1 calc R U . . .
H8C H 0.5911 0.5539 0.5597 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6030(2) 0.5120(3) 0.7437(3) 0.0489(15) Uani 1 1 d . . . . .
H9A H 0.5977 0.4677 0.7726 0.073 Uiso 1 1 calc R U . . .
H9B H 0.5835 0.5523 0.7568 0.073 Uiso 1 1 calc R U . . .
H9C H 0.6354 0.5266 0.7558 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5576(2) 0.3927(4) 0.5188(4) 0.0550(18) Uani 1 1 d . . . . .
H10 H 0.5397 0.4233 0.5502 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5618(4) 0.4437(6) 0.4515(5) 0.115(5) Uani 1 1 d . . . . .
H11A H 0.5488 0.4923 0.4598 0.172 Uiso 1 1 calc R U . . .
H11B H 0.5449 0.4219 0.4050 0.172 Uiso 1 1 calc R U . . .
H11C H 0.5943 0.4492 0.4467 0.172 Uiso 1 1 calc R U . . .
C12 C 0.5274(3) 0.3325(5) 0.4949(5) 0.078(3) Uani 1 1 d . . . . .
H12A H 0.5419 0.2994 0.4626 0.117 Uiso 1 1 calc R U . . .
H12B H 0.4985 0.3516 0.4666 0.117 Uiso 1 1 calc R U . . .
H12C H 0.5210 0.3053 0.5393 0.117 Uiso 1 1 calc R U . . .
C13 C 0.6442(3) 0.2957(4) 0.4865(4) 0.0629(18) Uani 1 1 d . U . . .
H13 H 0.6124 0.2753 0.4724 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6546(5) 0.3384(6) 0.4178(6) 0.126(4) Uani 1 1 d . U . . .
H14A H 0.6620 0.3035 0.3798 0.189 Uiso 1 1 calc R U . . .
H14B H 0.6807 0.3715 0.4332 0.189 Uiso 1 1 calc R U . . .
H14C H 0.6276 0.3676 0.3964 0.189 Uiso 1 1 calc R U . . .
C15 C 0.6758(3) 0.2309(5) 0.4976(5) 0.084(2) Uani 1 1 d . U . . .
H15A H 0.7057 0.2464 0.5256 0.127 Uiso 1 1 calc R U . . .
H15B H 0.6800 0.2111 0.4483 0.127 Uiso 1 1 calc R U . . .
H15C H 0.6626 0.1926 0.5262 0.127 Uiso 1 1 calc R U . . .
C16 C 0.73281(19) 0.3650(3) 0.6017(4) 0.0444(14) Uani 1 1 d . . . . .
H16 H 0.7379 0.3207 0.5706 0.053 Uiso 0.51(3) 1 calc R U P A 2
H16A H 0.7434 0.3124 0.6029 0.053 Uiso 0.49(3) 1 calc R U P A 3
C17 C 0.7415(5) 0.4333(12) 0.5587(11) 0.054(5) Uani 0.51(3) 1 d . . P A 2
H17A H 0.7716 0.4294 0.5423 0.080 Uiso 0.51(3) 1 calc R U P A 2
H17B H 0.7413 0.4767 0.5913 0.080 Uiso 0.51(3) 1 calc R U P A 2
H17C H 0.7175 0.4385 0.5144 0.080 Uiso 0.51(3) 1 calc R U P A 2
C17B C 0.7414(6) 0.4018(12) 0.5271(15) 0.057(6) Uani 0.49(3) 1 d . . P A 3
H17D H 0.7239 0.4481 0.5193 0.086 Uiso 0.49(3) 1 calc R U P A 3
H17E H 0.7314 0.3683 0.4847 0.086 Uiso 0.49(3) 1 calc R U P A 3
H17F H 0.7742 0.4124 0.5301 0.086 Uiso 0.49(3) 1 calc R U P A 3
C18 C 0.7694(5) 0.3656(12) 0.6725(10) 0.049(5) Uani 0.51(3) 1 d . . P A 2
H18A H 0.7998 0.3727 0.6581 0.073 Uiso 0.51(3) 1 calc R U P A 2
H18B H 0.7688 0.3184 0.6992 0.073 Uiso 0.51(3) 1 calc R U P A 2
H18C H 0.7631 0.4061 0.7057 0.073 Uiso 0.51(3) 1 calc R U P A 2
C18B C 0.7622(7) 0.409(2) 0.6663(15) 0.096(9) Uani 0.49(3) 1 d . . P A 3
H18D H 0.7947 0.4050 0.6611 0.144 Uiso 0.49(3) 1 calc R U P A 3
H18E H 0.7578 0.3877 0.7150 0.144 Uiso 0.49(3) 1 calc R U P A 3
H18F H 0.7528 0.4606 0.6637 0.144 Uiso 0.49(3) 1 calc R U P A 3
C19 C 0.6750(2) 0.3271(3) 0.8430(3) 0.0434(14) Uani 1 1 d . . . . .
C20 C 0.7057(2) 0.2968(4) 0.7996(4) 0.0496(16) Uani 1 1 d . . . . .
H20 H 0.7275 0.3245 0.7777 0.059 Uiso 1 1 calc R U . . .
C21 C 0.69962(19) 0.2189(4) 0.7928(4) 0.0456(15) Uani 1 1 d . . . . .
C22 C 0.66210(18) 0.2016(3) 0.8299(3) 0.0350(12) Uani 1 1 d . . . . .
C23 C 0.64623(18) 0.2685(3) 0.8602(3) 0.0353(12) Uani 1 1 d . . . . .
C24 C 0.6827(3) 0.4021(4) 0.8823(4) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.6534 0.4311 0.8730 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6961(4) 0.3875(5) 0.9690(4) 0.096(3) Uani 1 1 d . . . . .
H25A H 0.6736 0.3540 0.9856 0.145 Uiso 1 1 calc R U . . .
H25B H 0.6964 0.4344 0.9964 0.145 Uiso 1 1 calc R U . . .
H25C H 0.7267 0.3650 0.9792 0.145 Uiso 1 1 calc R U . . .
C26 C 0.7206(4) 0.4472(5) 0.8573(5) 0.106(4) Uani 1 1 d . . . . .
H26A H 0.7499 0.4211 0.8707 0.159 Uiso 1 1 calc R U . . .
H26B H 0.7224 0.4954 0.8824 0.159 Uiso 1 1 calc R U . . .
H26C H 0.7139 0.4542 0.8024 0.159 Uiso 1 1 calc R U . . .
C27 C 0.7325(3) 0.1638(5) 0.7647(5) 0.080(2) Uani 1 1 d . U . . .
H27 H 0.7233 0.1133 0.7795 0.096 Uiso 1 1 calc R U . . .
C28 C 0.7811(3) 0.1791(9) 0.8101(7) 0.142(5) Uani 1 1 d . U . . .
H28A H 0.7957 0.2194 0.7860 0.213 Uiso 1 1 calc R U . . .
H28B H 0.8000 0.1344 0.8109 0.213 Uiso 1 1 calc R U . . .
H28C H 0.7784 0.1932 0.8619 0.213 Uiso 1 1 calc R U . . .
C29 C 0.7342(3) 0.1615(5) 0.6852(5) 0.084(3) Uani 1 1 d . . . . .
H29A H 0.7041 0.1463 0.6577 0.126 Uiso 1 1 calc R U . . .
H29B H 0.7577 0.1260 0.6755 0.126 Uiso 1 1 calc R U . . .
H29C H 0.7419 0.2107 0.6680 0.126 Uiso 1 1 calc R U . . .
C30 C 0.6487(2) 0.1256(3) 0.8563(3) 0.0464(14) Uani 1 1 d . . . . .
H30 H 0.6189 0.1319 0.8755 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6420(3) 0.0632(4) 0.7992(4) 0.0604(18) Uani 1 1 d . . . . .
H31A H 0.6197 0.0783 0.7553 0.091 Uiso 1 1 calc R U . . .
H31B H 0.6305 0.0194 0.8223 0.091 Uiso 1 1 calc R U . . .
H31C H 0.6714 0.0516 0.7832 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6850(3) 0.1024(4) 0.9246(4) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.7139 0.0900 0.9071 0.105 Uiso 1 1 calc R U . . .
H32B H 0.6739 0.0592 0.9491 0.105 Uiso 1 1 calc R U . . .
H32C H 0.6903 0.1433 0.9607 0.105 Uiso 1 1 calc R U . . .
C33 C 0.6069(2) 0.2709(4) 0.9074(3) 0.0441(14) Uani 1 1 d . . . . .
H33 H 0.5829 0.2363 0.8817 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6202(3) 0.2410(5) 0.9885(3) 0.064(2) Uani 1 1 d . . . . .
H34A H 0.6285 0.1886 0.9867 0.097 Uiso 1 1 calc R U . . .
H34B H 0.5941 0.2465 1.0156 0.097 Uiso 1 1 calc R U . . .
H34C H 0.6466 0.2690 1.0148 0.097 Uiso 1 1 calc R U . . .
C35 C 0.5831(3) 0.3458(4) 0.9091(4) 0.061(2) Uani 1 1 d . . . . .
H35A H 0.6042 0.3812 0.9380 0.092 Uiso 1 1 calc R U . . .
H35B H 0.5557 0.3403 0.9331 0.092 Uiso 1 1 calc R U . . .
H35C H 0.5740 0.3640 0.8574 0.092 Uiso 1 1 calc R U . . .
C36 C 0.5532(4) 0.0336(4) 0.6155(5) 0.082(3) Uani 1 1 d . . . . .
C37 C 0.5906(3) 0.0360(4) 0.5777(6) 0.075(2) Uani 1 1 d . . . . .
C38 C 0.5796(3) 0.0823(5) 0.5142(5) 0.079(3) Uani 1 1 d . . . . .
C39 C 0.5330(4) 0.1076(5) 0.5137(5) 0.083(3) Uani 1 1 d . . . . .
C40 C 0.5182(3) 0.0779(6) 0.5770(6) 0.087(3) Uani 1 1 d . . . . .
C41 C 0.6354(4) -0.0059(5) 0.5974(7) 0.119(4) Uani 1 1 d . . . . .
H41A H 0.6606 0.0241 0.5840 0.179 Uiso 1 1 calc R U . . .
H41B H 0.6335 -0.0525 0.5693 0.179 Uiso 1 1 calc R U . . .
H41C H 0.6412 -0.0163 0.6517 0.179 Uiso 1 1 calc R U . . .
C42 C 0.6063(4) 0.0919(6) 0.4504(6) 0.129(5) Uani 1 1 d . . . . .
H42A H 0.6032 0.1430 0.4320 0.193 Uiso 1 1 calc R U . . .
H42B H 0.5944 0.0580 0.4093 0.193 Uiso 1 1 calc R U . . .
H42C H 0.6389 0.0811 0.4684 0.193 Uiso 1 1 calc R U . . .
C43 C 0.5044(5) 0.1534(7) 0.4538(7) 0.150(6) Uani 1 1 d . . . . .
H43A H 0.5246 0.1815 0.4259 0.225 Uiso 1 1 calc R U . . .
H43B H 0.4853 0.1877 0.4776 0.225 Uiso 1 1 calc R U . . .
H43C H 0.4845 0.1209 0.4189 0.225 Uiso 1 1 calc R U . . .
C44 C 0.4703(3) 0.0884(7) 0.5952(8) 0.155(7) Uani 1 1 d . . . . .
H44A H 0.4719 0.0927 0.6500 0.232 Uiso 1 1 calc R U . . .
H44B H 0.4512 0.0458 0.5767 0.232 Uiso 1 1 calc R U . . .
H44C H 0.4568 0.1335 0.5707 0.232 Uiso 1 1 calc R U . . .
C45 C 0.5484(6) -0.0107(6) 0.6850(7) 0.158(7) Uani 1 1 d . . . . .
H45A H 0.5725 -0.0486 0.6931 0.237 Uiso 1 1 calc R U . . .
H45B H 0.5182 -0.0345 0.6781 0.237 Uiso 1 1 calc R U . . .
H45C H 0.5516 0.0222 0.7289 0.237 Uiso 1 1 calc R U . . .
C46 C 0.6047(7) 0.7750(10) 0.7219(9) 0.203(9) Uani 1 1 d D . . B 1
H46A H 0.5954 0.7834 0.6676 0.304 Uiso 1 1 calc R U . B 1
H46B H 0.6206 0.7274 0.7301 0.304 Uiso 1 1 calc R U . B 1
H46C H 0.6253 0.8147 0.7435 0.304 Uiso 1 1 calc R U . B 1
C47 C 0.5625(7) 0.7742(12) 0.7597(11) 0.225(12) Uani 1 1 d D . . B 1
H47A H 0.5734 0.7633 0.8137 0.270 Uiso 1 1 calc R U . B 1
H47B H 0.5506 0.8255 0.7573 0.270 Uiso 1 1 calc R U . B 1
C48 C 0.5221(6) 0.7250(12) 0.7351(8) 0.191(9) Uani 1 1 d D . . B 1
H48A H 0.5138 0.7325 0.6800 0.229 Uiso 1 1 calc R U . B 1
H48B H 0.5340 0.6738 0.7420 0.229 Uiso 1 1 calc R U . B 1


_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
U1 HA 2.41(6) . ?
U1 HB 2.51(8) . ?
U1 S1 2.6618(12) . ?
U1 S2 2.8204(12) . ?
U1 C2 2.828(5) . ?
U1 C3 2.877(5) . ?
U1 C4 2.897(5) . ?
U1 C5 2.864(5) . ?
U1 C6 2.773(5) . ?
U1 C19 2.836(5) . ?
U1 C20 2.740(5) . ?
U1 C21 2.840(5) . ?
U1 C22 2.892(5) . ?
U1 C23 2.877(5) . ?
Ir1 HA 1.59(6) . ?
Ir1 HB 1.52(2) . ?
Ir1 S2 2.3585(12) . ?
Ir1 C36 2.238(7) . ?
Ir1 C37 2.220(6) . ?
Ir1 C38 2.191(6) . ?
Ir1 C39 2.209(7) . ?
Ir1 C40 2.219(7) . ?
S1 C1 1.817(5) . ?
S2 C1 1.841(5) . ?
C1 C1 1.542(9) 2_656 ?
C1 H1 1.00(5) . ?
C2 C3 1.426(7) . ?
C2 C6 1.397(7) . ?
C2 C7 1.518(7) . ?
C3 C4 1.417(7) . ?
C3 C10 1.532(8) . ?
C4 C5 1.429(8) . ?
C4 C13 1.530(7) . ?
C5 C6 1.413(7) . ?
C5 C16 1.537(7) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.530(8) . ?
C7 C9 1.532(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.540(9) . ?
C10 C12 1.428(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.526(11) . ?
C13 C15 1.490(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 H16A 1.0000 . ?
C16 C17 1.500(16) . ?
C16 C17B 1.55(2) . ?
C16 C18 1.53(2) . ?
C16 C18B 1.55(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.397(9) . ?
C19 C23 1.422(8) . ?
C19 C24 1.529(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.424(9) . ?
C21 C22 1.415(8) . ?
C21 C27 1.532(9) . ?
C22 C23 1.436(8) . ?
C22 C30 1.526(8) . ?
C23 C33 1.543(8) . ?
C24 H24 1.0000 . ?
C24 C25 1.563(10) . ?
C24 C26 1.508(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.553(14) . ?
C27 C29 1.438(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.515(9) . ?
C30 C32 1.549(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.543(8) . ?
C33 C35 1.530(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(12) . ?
C36 C40 1.398(14) . ?
C36 C45 1.506(14) . ?
C37 C38 1.410(13) . ?
C37 C41 1.514(13) . ?
C38 C39 1.444(13) . ?
C38 C42 1.501(11) . ?
C39 C40 1.390(14) . ?
C39 C43 1.504(15) . ?
C40 C44 1.510(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.508(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.495(9) . ?
C48 C48 1.49(3) 2_656 ?
C48 H48A 0.9900 . ?
C48 H48B 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
HA U1 HB 49.9(17) . . ?
S1 U1 HA 120.0(14) . . ?
S1 U1 HB 80.1(16) . . ?
S1 U1 S2 64.93(3) . . ?
S1 U1 C2 69.80(10) . . ?
S1 U1 C3 74.25(11) . . ?
S1 U1 C4 102.21(12) . . ?
S1 U1 C5 116.74(11) . . ?
S1 U1 C6 95.95(11) . . ?
S1 U1 C19 101.72(14) . . ?
S1 U1 C20 130.34(16) . . ?
S1 U1 C21 140.51(13) . . ?
S1 U1 C22 113.87(11) . . ?
S1 U1 C23 93.13(11) . . ?
S2 U1 HA 64.7(14) . . ?
S2 U1 HB 64.7(13) . . ?
S2 U1 C2 132.10(10) . . ?
S2 U1 C3 119.25(10) . . ?
S2 U1 C4 130.05(11) . . ?
S2 U1 C5 157.59(12) . . ?
S2 U1 C19 104.50(13) . . ?
S2 U1 C21 95.07(13) . . ?
S2 U1 C22 70.36(11) . . ?
S2 U1 C23 75.96(12) . . ?
C2 U1 HA 132.7(14) . . ?
C2 U1 HB 93.3(5) . . ?
C2 U1 C3 28.92(14) . . ?
C2 U1 C4 47.41(14) . . ?
C2 U1 C5 47.71(15) . . ?
C2 U1 C19 99.03(16) . . ?
C2 U1 C21 130.89(17) . . ?
C2 U1 C22 146.42(15) . . ?
C2 U1 C23 122.13(15) . . ?
C3 U1 HA 104.9(14) . . ?
C3 U1 HB 65.6(6) . . ?
C3 U1 C4 28.41(15) . . ?
C3 U1 C22 170.10(15) . . ?
C4 U1 HA 86.7(14) . . ?
C4 U1 HB 65.6(12) . . ?
C5 U1 HA 99.1(14) . . ?
C5 U1 HB 93.2(13) . . ?
C5 U1 C3 47.26(15) . . ?
C5 U1 C4 28.71(16) . . ?
C5 U1 C22 122.91(16) . . ?
C5 U1 C23 124.87(16) . . ?
C6 U1 HA 128.0(14) . . ?
C6 U1 HB 110.4(8) . . ?
C6 U1 S2 160.56(11) . . ?
C6 U1 C2 28.86(15) . . ?
C6 U1 C3 47.34(15) . . ?
C6 U1 C4 47.35(15) . . ?
C6 U1 C5 28.98(15) . . ?
C6 U1 C19 81.98(17) . . ?
C6 U1 C21 102.62(17) . . ?
C6 U1 C22 124.09(16) . . ?
C6 U1 C23 110.28(16) . . ?
C19 U1 HA 120.6(14) . . ?
C19 U1 HB 167.3(6) . . ?
C19 U1 C3 127.05(16) . . ?
C19 U1 C4 125.44(17) . . ?
C19 U1 C5 97.08(18) . . ?
C19 U1 C21 48.25(19) . . ?
C19 U1 C22 47.48(16) . . ?
C19 U1 C23 28.81(17) . . ?
C20 U1 HA 100.9(14) . . ?
C20 U1 HB 148.8(15) . . ?
C20 U1 S2 117.40(13) . . ?
C20 U1 C2 103.26(17) . . ?
C20 U1 C3 123.28(16) . . ?
C20 U1 C4 107.29(18) . . ?
C20 U1 C5 79.53(18) . . ?
C20 U1 C6 77.06(17) . . ?
C20 U1 C19 28.95(19) . . ?
C20 U1 C21 29.50(19) . . ?
C20 U1 C22 47.36(17) . . ?
C20 U1 C23 47.49(17) . . ?
C21 U1 HA 73.7(14) . . ?
C21 U1 HB 123.6(11) . . ?
C21 U1 C3 141.90(16) . . ?
C21 U1 C4 116.05(17) . . ?
C21 U1 C5 94.80(17) . . ?
C21 U1 C22 28.57(16) . . ?
C21 U1 C23 47.79(17) . . ?
C22 U1 HA 76.4(14) . . ?
C22 U1 HB 120.2(6) . . ?
C22 U1 C4 143.90(16) . . ?
C23 U1 HA 104.2(14) . . ?
C23 U1 HB 139.2(9) . . ?
C23 U1 C3 150.83(15) . . ?
C23 U1 C4 153.59(16) . . ?
C23 U1 C22 28.81(15) . . ?
U1 Ir1 HA 49(2) . . ?
U1 Ir1 HB 52(3) . . ?
HA Ir1 HB 84(4) . . ?
S2 Ir1 U1 59.76(3) . . ?
S2 Ir1 HA 89(2) . . ?
S2 Ir1 HB 93(3) . . ?
C36 Ir1 U1 150.8(2) . . ?
C36 Ir1 HA 119(2) . . ?
C36 Ir1 HB 155(3) . . ?
C36 Ir1 S2 97.8(2) . . ?
C37 Ir1 U1 144.2(2) . . ?
C37 Ir1 HA 96(2) . . ?
C37 Ir1 HB 140(3) . . ?
C37 Ir1 S2 127.6(3) . . ?
C37 Ir1 C36 36.2(3) . . ?
C38 Ir1 U1 141.6(2) . . ?
C38 Ir1 HA 106(2) . . ?
C38 Ir1 HB 104(3) . . ?
C38 Ir1 S2 158.6(2) . . ?
C38 Ir1 C36 61.6(3) . . ?
C38 Ir1 C37 37.3(3) . . ?
C38 Ir1 C39 38.3(3) . . ?
C38 Ir1 C40 62.4(3) . . ?
C39 Ir1 U1 146.8(2) . . ?
C39 Ir1 HA 143(2) . . ?
C39 Ir1 HB 95(3) . . ?
C39 Ir1 S2 128.4(3) . . ?
C39 Ir1 C36 61.2(4) . . ?
C39 Ir1 C37 62.2(3) . . ?
C39 Ir1 C40 36.6(4) . . ?
C40 Ir1 U1 152.5(2) . . ?
C40 Ir1 HA 155(2) . . ?
C40 Ir1 HB 120(3) . . ?
C40 Ir1 S2 97.9(2) . . ?
C40 Ir1 C36 36.5(4) . . ?
C40 Ir1 C37 61.3(3) . . ?
C1 S1 U1 96.36(15) . . ?
Ir1 S2 U1 73.99(3) . . ?
C1 S2 U1 90.64(14) . . ?
C1 S2 Ir1 111.08(15) . . ?
S1 C1 S2 107.3(2) . . ?
S1 C1 H1 106(3) . . ?
S2 C1 H1 109(3) . . ?
C1 C1 S1 113.40(19) 2_656 . ?
C1 C1 S2 110.3(3) 2_656 . ?
C1 C1 H1 111(3) 2_656 . ?
C3 C2 U1 77.4(3) . . ?
C3 C2 C7 127.6(5) . . ?
C6 C2 U1 73.4(3) . . ?
C6 C2 C3 107.1(4) . . ?
C6 C2 C7 124.1(5) . . ?
C7 C2 U1 124.6(3) . . ?
C2 C3 U1 73.6(3) . . ?
C2 C3 C10 121.5(5) . . ?
C4 C3 U1 76.5(3) . . ?
C4 C3 C2 108.2(5) . . ?
C4 C3 C10 128.9(5) . . ?
C10 C3 U1 126.3(3) . . ?
C3 C4 U1 75.0(3) . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 C13 123.4(6) . . ?
C5 C4 U1 74.4(3) . . ?
C5 C4 C13 128.1(5) . . ?
C13 C4 U1 123.6(4) . . ?
C4 C5 U1 76.9(3) . . ?
C4 C5 C16 126.4(5) . . ?
C6 C5 U1 71.9(3) . . ?
C6 C5 C4 106.7(5) . . ?
C6 C5 C16 122.4(5) . . ?
C16 C5 U1 135.5(4) . . ?
U1 C6 H6 110.5 . . ?
C2 C6 U1 77.8(3) . . ?
C2 C6 C5 110.0(5) . . ?
C2 C6 H6 125.0 . . ?
C5 C6 U1 79.1(3) . . ?
C5 C6 H6 125.0 . . ?
C2 C7 H7 108.0 . . ?
C2 C7 C8 109.1(4) . . ?
C2 C7 C9 114.0(5) . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 109.6(5) . . ?
C9 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10 103.2 . . ?
C3 C10 C11 110.4(6) . . ?
C11 C10 H10 103.2 . . ?
C12 C10 C3 124.1(6) . . ?
C12 C10 H10 103.2 . . ?
C12 C10 C11 110.2(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13 106.5 . . ?
C14 C13 C4 113.3(6) . . ?
C14 C13 H13 106.5 . . ?
C15 C13 C4 115.7(7) . . ?
C15 C13 H13 106.5 . . ?
C15 C13 C14 107.7(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16 108.6 . . ?
C5 C16 H16A 109.4 . . ?
C5 C16 C17B 112.1(8) . . ?
C5 C16 C18B 110.2(11) . . ?
C17 C16 C5 106.4(8) . . ?
C17 C16 H16 108.6 . . ?
C17 C16 C18 105.4(10) . . ?
C17B C16 H16A 109.4 . . ?
C18 C16 C5 118.8(7) . . ?
C18 C16 H16 108.6 . . ?
C18B C16 H16A 109.4 . . ?
C18B C16 C17B 106.2(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20 C19 U1 71.7(3) . . ?
C20 C19 C23 107.0(5) . . ?
C20 C19 C24 122.9(6) . . ?
C23 C19 U1 77.2(3) . . ?
C23 C19 C24 127.6(6) . . ?
C24 C19 U1 130.5(4) . . ?
U1 C20 H20 109.1 . . ?
C19 C20 U1 79.3(3) . . ?
C19 C20 H20 124.7 . . ?
C19 C20 C21 110.6(5) . . ?
C21 C20 U1 79.1(3) . . ?
C21 C20 H20 124.7 . . ?
C20 C21 U1 71.4(3) . . ?
C20 C21 C27 126.6(6) . . ?
C22 C21 U1 77.8(3) . . ?
C22 C21 C20 105.9(5) . . ?
C22 C21 C27 126.6(6) . . ?
C27 C21 U1 124.7(5) . . ?
C21 C22 U1 73.6(3) . . ?
C21 C22 C23 108.6(5) . . ?
C21 C22 C30 127.3(5) . . ?
C23 C22 U1 75.0(3) . . ?
C23 C22 C30 121.6(5) . . ?
C30 C22 U1 131.5(4) . . ?
C19 C23 U1 74.0(3) . . ?
C19 C23 C22 107.7(5) . . ?
C19 C23 C33 128.8(5) . . ?
C22 C23 U1 76.2(3) . . ?
C22 C23 C33 123.5(5) . . ?
C33 C23 U1 119.2(3) . . ?
C19 C24 H24 109.1 . . ?
C19 C24 C25 107.7(6) . . ?
C25 C24 H24 109.1 . . ?
C26 C24 C19 113.8(7) . . ?
C26 C24 H24 109.1 . . ?
C26 C24 C25 107.9(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27 107.0 . . ?
C21 C27 C28 107.0(8) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 C21 118.0(6) . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 110.4(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 106.9 . . ?
C22 C30 C32 108.0(5) . . ?
C31 C30 C22 118.2(5) . . ?
C31 C30 H30 106.9 . . ?
C31 C30 C32 109.3(6) . . ?
C32 C30 H30 106.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33 105.6 . . ?
C23 C33 C34 114.2(5) . . ?
C34 C33 H33 105.6 . . ?
C35 C33 C23 115.1(6) . . ?
C35 C33 H33 105.6 . . ?
C35 C33 C34 109.7(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 Ir1 71.2(4) . . ?
C37 C36 C40 108.8(8) . . ?
C37 C36 C45 127.5(12) . . ?
C40 C36 Ir1 71.0(4) . . ?
C40 C36 C45 123.6(11) . . ?
C45 C36 Ir1 125.5(6) . . ?
C36 C37 Ir1 72.6(4) . . ?
C36 C37 C38 108.5(8) . . ?
C36 C37 C41 127.1(11) . . ?
C38 C37 Ir1 70.3(4) . . ?
C38 C37 C41 124.3(10) . . ?
C41 C37 Ir1 125.1(6) . . ?
C37 C38 Ir1 72.5(4) . . ?
C37 C38 C39 106.6(7) . . ?
C37 C38 C42 127.2(10) . . ?
C39 C38 Ir1 71.5(4) . . ?
C39 C38 C42 125.1(11) . . ?
C42 C38 Ir1 130.2(5) . . ?
C38 C39 Ir1 70.2(4) . . ?
C38 C39 C43 126.9(11) . . ?
C40 C39 Ir1 72.1(4) . . ?
C40 C39 C38 107.4(9) . . ?
C40 C39 C43 125.6(12) . . ?
C43 C39 Ir1 126.1(6) . . ?
C36 C40 Ir1 72.5(4) . . ?
C36 C40 C44 127.2(12) . . ?
C39 C40 Ir1 71.3(4) . . ?
C39 C40 C36 108.6(7) . . ?
C39 C40 C44 123.9(13) . . ?
C44 C40 Ir1 125.9(5) . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C46 C47 H47A 106.5 . . ?
C46 C47 H47B 106.5 . . ?
H47A C47 H47B 106.5 . . ?
C48 C47 C46 123.2(17) . . ?
C48 C47 H47A 106.5 . . ?
C48 C47 H47B 106.5 . . ?
C47 C48 H48A 105.6 . . ?
C47 C48 H48B 105.6 . . ?
C48 C48 C47 126.7(14) 2_656 . ?
C48 C48 H48A 105.6 2_656 . ?
C48 C48 H48B 105.6 2_656 . ?
H48A C48 H48B 106.1 . . ?

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
U1 S1 C1 S2 8.4(2) . . . . ?
U1 S1 C1 C1 130.4(4) . . . 2_656 ?
U1 S2 C1 S1 -7.8(2) . . . . ?
U1 S2 C1 C1 -131.8(3) . . . 2_656 ?
U1 C2 C3 C4 -69.4(3) . . . . ?
U1 C2 C3 C10 123.0(4) . . . . ?
U1 C2 C6 C5 73.4(4) . . . . ?
U1 C2 C7 C8 175.1(4) . . . . ?
U1 C2 C7 C9 52.2(6) . . . . ?
U1 C3 C4 C5 -67.7(4) . . . . ?
U1 C3 C4 C13 120.6(5) . . . . ?
U1 C3 C10 C11 -175.0(6) . . . . ?
U1 C3 C10 C12 -40.9(10) . . . . ?
U1 C4 C5 C6 -66.3(4) . . . . ?
U1 C4 C5 C16 137.6(5) . . . . ?
U1 C4 C13 C14 179.5(7) . . . . ?
U1 C4 C13 C15 -55.5(8) . . . . ?
U1 C5 C6 C2 -72.6(4) . . . . ?
U1 C5 C16 C17 -167.1(10) . . . . ?
U1 C5 C16 C17B 161.2(11) . . . . ?
U1 C5 C16 C18 -48.6(12) . . . . ?
U1 C5 C16 C18B -80.8(13) . . . . ?
U1 C19 C20 C21 -74.0(4) . . . . ?
U1 C19 C23 C22 69.4(4) . . . . ?
U1 C19 C23 C33 -114.8(5) . . . . ?
U1 C19 C24 C25 158.9(6) . . . . ?
U1 C19 C24 C26 -81.5(8) . . . . ?
U1 C20 C21 C22 -70.8(4) . . . . ?
U1 C20 C21 C27 119.8(6) . . . . ?
U1 C21 C22 C23 -67.4(4) . . . . ?
U1 C21 C22 C30 130.2(6) . . . . ?
U1 C21 C27 C28 142.3(7) . . . . ?
U1 C21 C27 C29 17.2(11) . . . . ?
U1 C22 C23 C19 -67.9(3) . . . . ?
U1 C22 C23 C33 116.0(5) . . . . ?
U1 C22 C30 C31 47.8(8) . . . . ?
U1 C22 C30 C32 172.5(4) . . . . ?
U1 C23 C33 C34 166.2(5) . . . . ?
U1 C23 C33 C35 -65.5(6) . . . . ?
Ir1 S2 C1 S1 -80.9(2) . . . . ?
Ir1 S2 C1 C1 155.2(3) . . . 2_656 ?
Ir1 C36 C37 C38 -61.4(5) . . . . ?
Ir1 C36 C37 C41 121.2(8) . . . . ?
Ir1 C36 C40 C39 62.5(5) . . . . ?
Ir1 C36 C40 C44 -122.2(7) . . . . ?
Ir1 C37 C38 C39 -63.8(4) . . . . ?
Ir1 C37 C38 C42 127.6(8) . . . . ?
Ir1 C38 C39 C40 -62.9(5) . . . . ?
Ir1 C38 C39 C43 120.8(8) . . . . ?
Ir1 C39 C40 C36 -63.3(5) . . . . ?
Ir1 C39 C40 C44 121.3(7) . . . . ?
C2 C3 C4 U1 67.4(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 C13 -171.9(5) . . . . ?
C2 C3 C10 C11 92.7(8) . . . . ?
C2 C3 C10 C12 -133.2(7) . . . . ?
C3 C2 C6 U1 -70.8(3) . . . . ?
C3 C2 C6 C5 2.7(6) . . . . ?
C3 C2 C7 C8 -83.5(7) . . . . ?
C3 C2 C7 C9 153.6(5) . . . . ?
C3 C4 C5 U1 68.1(3) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C3 C4 C5 C16 -154.3(5) . . . . ?
C3 C4 C13 C14 85.7(9) . . . . ?
C3 C4 C13 C15 -149.3(6) . . . . ?
C4 C3 C10 C11 -72.1(9) . . . . ?
C4 C3 C10 C12 62.0(9) . . . . ?
C4 C5 C6 U1 69.8(4) . . . . ?
C4 C5 C6 C2 -2.8(6) . . . . ?
C4 C5 C16 C17 82.5(12) . . . . ?
C4 C5 C16 C17B 50.8(13) . . . . ?
C4 C5 C16 C18 -159.0(11) . . . . ?
C4 C5 C16 C18B 168.8(13) . . . . ?
C5 C4 C13 C14 -84.2(10) . . . . ?
C5 C4 C13 C15 40.8(9) . . . . ?
C6 C2 C3 U1 67.9(3) . . . . ?
C6 C2 C3 C4 -1.5(5) . . . . ?
C6 C2 C3 C10 -169.1(4) . . . . ?
C6 C2 C7 C8 82.5(7) . . . . ?
C6 C2 C7 C9 -40.4(7) . . . . ?
C6 C5 C16 C17 -70.1(12) . . . . ?
C6 C5 C16 C17B -101.8(13) . . . . ?
C6 C5 C16 C18 48.4(12) . . . . ?
C6 C5 C16 C18B 16.1(14) . . . . ?
C7 C2 C3 U1 -124.2(5) . . . . ?
C7 C2 C3 C4 166.4(5) . . . . ?
C7 C2 C3 C10 -1.2(7) . . . . ?
C7 C2 C6 U1 120.8(4) . . . . ?
C7 C2 C6 C5 -165.7(5) . . . . ?
C10 C3 C4 U1 -126.2(5) . . . . ?
C10 C3 C4 C5 166.2(5) . . . . ?
C10 C3 C4 C13 -5.5(8) . . . . ?
C13 C4 C5 U1 -120.7(6) . . . . ?
C13 C4 C5 C6 173.0(5) . . . . ?
C13 C4 C5 C16 16.9(9) . . . . ?
C16 C5 C6 U1 -133.0(5) . . . . ?
C16 C5 C6 C2 154.5(5) . . . . ?
C19 C20 C21 U1 74.1(4) . . . . ?
C19 C20 C21 C22 3.3(7) . . . . ?
C19 C20 C21 C27 -166.0(6) . . . . ?
C19 C23 C33 C34 -101.3(7) . . . . ?
C19 C23 C33 C35 26.9(8) . . . . ?
C20 C19 C23 U1 -66.1(4) . . . . ?
C20 C19 C23 C22 3.3(6) . . . . ?
C20 C19 C23 C33 179.1(5) . . . . ?
C20 C19 C24 C25 -107.6(8) . . . . ?
C20 C19 C24 C26 12.0(9) . . . . ?
C20 C21 C22 U1 66.3(4) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C20 C21 C22 C30 -163.5(5) . . . . ?
C20 C21 C27 C28 50.7(10) . . . . ?
C20 C21 C27 C29 -74.4(11) . . . . ?
C21 C22 C23 U1 66.5(4) . . . . ?
C21 C22 C23 C19 -1.3(6) . . . . ?
C21 C22 C23 C33 -177.4(5) . . . . ?
C21 C22 C30 C31 -53.8(8) . . . . ?
C21 C22 C30 C32 70.9(8) . . . . ?
C22 C21 C27 C28 -116.6(9) . . . . ?
C22 C21 C27 C29 118.3(9) . . . . ?
C22 C23 C33 C34 73.9(7) . . . . ?
C22 C23 C33 C35 -157.9(5) . . . . ?
C23 C19 C20 U1 69.8(4) . . . . ?
C23 C19 C20 C21 -4.2(6) . . . . ?
C23 C19 C24 C25 52.1(10) . . . . ?
C23 C19 C24 C26 171.7(6) . . . . ?
C23 C22 C30 C31 145.8(6) . . . . ?
C23 C22 C30 C32 -89.4(7) . . . . ?
C24 C19 C20 U1 -126.9(5) . . . . ?
C24 C19 C20 C21 159.1(5) . . . . ?
C24 C19 C23 U1 131.7(6) . . . . ?
C24 C19 C23 C22 -158.9(6) . . . . ?
C24 C19 C23 C33 16.9(9) . . . . ?
C27 C21 C22 U1 -124.3(7) . . . . ?
C27 C21 C22 C23 168.2(6) . . . . ?
C27 C21 C22 C30 5.8(10) . . . . ?
C30 C22 C23 U1 -129.9(5) . . . . ?
C30 C22 C23 C19 162.3(5) . . . . ?
C30 C22 C23 C33 -13.8(8) . . . . ?
C36 C37 C38 Ir1 62.9(5) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C36 C37 C38 C42 -169.5(7) . . . . ?
C37 C36 C40 Ir1 -61.4(5) . . . . ?
C37 C36 C40 C39 1.1(8) . . . . ?
C37 C36 C40 C44 176.3(6) . . . . ?
C37 C38 C39 Ir1 64.4(5) . . . . ?
C37 C38 C39 C40 1.6(7) . . . . ?
C37 C38 C39 C43 -174.8(7) . . . . ?
C38 C39 C40 Ir1 61.6(5) . . . . ?
C38 C39 C40 C36 -1.6(8) . . . . ?
C38 C39 C40 C44 -177.1(6) . . . . ?
C40 C36 C37 Ir1 61.3(5) . . . . ?
C40 C36 C37 C38 -0.1(8) . . . . ?
C40 C36 C37 C41 -177.5(7) . . . . ?
C41 C37 C38 Ir1 -119.6(7) . . . . ?
C41 C37 C38 C39 176.6(7) . . . . ?
C41 C37 C38 C42 7.9(12) . . . . ?
C42 C38 C39 Ir1 -126.6(8) . . . . ?
C42 C38 C39 C40 170.5(7) . . . . ?
C42 C38 C39 C43 -5.9(12) . . . . ?
C43 C39 C40 Ir1 -122.0(8) . . . . ?
C43 C39 C40 C36 174.8(7) . . . . ?
C43 C39 C40 C44 -0.7(12) . . . . ?
C45 C36 C37 Ir1 -120.7(8) . . . . ?
C45 C36 C37 C38 177.8(7) . . . . ?
C45 C36 C37 C41 0.5(12) . . . . ?
C45 C36 C40 Ir1 120.5(7) . . . . ?
C45 C36 C40 C39 -176.9(7) . . . . ?
C45 C36 C40 C44 -1.7(12) . . . . ?
C46 C47 C48 C48 -174.6(17) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
