# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_czy_ii_020_b
_database_code_depnum_ccdc_archive 'CCDC 2204155'
loop_
_audit_author_name
_audit_author_address
'Christopher Ye'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_czy_ii_020_b        
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 3 Check
RESPONSE: Minor twinning in crystal
;
_vrf_PLAT972_czy_ii_020_b        
;
PROBLEM: Check Calcd Resid. Dens. 2.66Ang From Ir1 -2.98 eA-3
RESPONSE: Minor unresolved twinning or disorder
;
_vrf_PLAT973_czy_ii_020_b        
;
PROBLEM: Check Calcd Positive Resid. Density on U001 1.53 eA-3
RESPONSE: Minor unresolved twinning or disorder
;
# end Validation Reply Form
_audit_creation_date             2022-08-05
_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        U{(μ-H)3IrCp*}4
_chemical_formula_moiety         'C40 H60 Ir4 U, C6 H14'
_chemical_formula_sum            'C46 H74 Ir4 U'
_chemical_formula_weight         1633.88
_chemical_melting_point          499
_chemical_oxdiff_formula         'U Ir4 C46 H74'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.8239(6)
_cell_length_b                   21.1789(6)
_cell_length_c                   17.2427(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.318(5)
_cell_angle_gamma                90
_cell_volume                     5168.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16005
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.6730
_cell_measurement_theta_min      3.1950
_shelx_estimated_absorpt_T_max   0.413
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    13.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31322
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  45.00   0.50    2.50    --    2.33  77.00 -30.00  128
  2  ω    -20.00  15.00   0.50    2.50    --    2.33  77.00 -90.00   70
  3  ω     -8.00  38.00   0.50    2.50    --    2.33  77.00  90.00   92
  4  ω    -11.00  16.00   0.50    2.50    --    2.33 -99.00 -60.00   54
  5  ω    -12.00  35.00   0.50    2.50    --    2.33 -99.00-120.00   94
  6  ω    -12.00  25.00   0.50    2.50    --    2.33 -99.00  30.00   74
  7  ω    -11.00  36.00   0.50    2.50    --    2.33 -99.00  60.00   94
  8  ω    -25.00   0.00   0.50    2.50    --    2.33 -93.00  97.00   50
  9  ω    -27.00  -2.00   0.50    2.50    --   -2.02 -93.00  97.00   50
 10  ω    -26.00  -1.00   0.50    2.50    --   -2.02  93.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209561000
_diffrn_orient_matrix_UB_12      -0.0275919000
_diffrn_orient_matrix_UB_13      0.0104054000
_diffrn_orient_matrix_UB_21      -0.0453108000
_diffrn_orient_matrix_UB_22      0.0140593000
_diffrn_orient_matrix_UB_23      -0.0151920000
_diffrn_orient_matrix_UB_31      -0.0044380000
_diffrn_orient_matrix_UB_32      -0.0128049000
_diffrn_orient_matrix_UB_33      -0.0389425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5003
_reflns_number_total             5280
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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         1.361
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+269.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C5) = Uanis(C24)
Uanis(C3) = Uanis(C23)
Uanis(C2) = Uanis(C22)
Uanis(C8) = Uanis(C26)
Uanis(C7) = Uanis(C25)
Uanis(C13) = Uanis(C18)
Uanis(C9) = Uanis(C19)
Uanis(C10) = Uanis(C15)
3. Others
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C26)=Sof(C22)=Sof(C23)=Sof(C24)=
 Sof(C25)=1-FVAR(1)
 Sof(C2)=Sof(C5)=Sof(C7)=Sof(C3)=Sof(C8)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C00C(H00A,H00B,H00C), C00L(H00D,H00E,H00F), C00X(H00G,
 H00H,H00I), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C),
  C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
U001 U 0.5000 0.24415(2) 0.2500 0.00897(12) Uani 1 2 d S T P A .
Ir1 Ir 0.37343(3) 0.15697(2) 0.30237(2) 0.01113(10) Uani 1 1 d . . . . .
Ir Ir 0.58181(3) 0.32970(2) 0.38814(2) 0.01095(10) Uani 1 1 d . . . . .
C005 C 0.5530(8) 0.3692(5) 0.4965(6) 0.018(2) Uani 1 1 d . . . . .
C006 C 0.6462(7) 0.3420(5) 0.5222(6) 0.016(2) Uani 1 1 d . . . . .
C007 C 0.5524(8) 0.4194(5) 0.4402(6) 0.020(2) Uani 1 1 d . . . . .
C009 C 0.7026(7) 0.3767(5) 0.4805(6) 0.016(2) Uani 1 1 d . . . . .
C20 C 0.4696(10) 0.4610(6) 0.3988(8) 0.034(3) Uani 1 1 d . . . . .
H20A H 0.4701 0.4697 0.3442 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4741 0.5000 0.4281 0.051 Uiso 1 1 calc R U . . .
H20C H 0.4119 0.4399 0.3975 0.051 Uiso 1 1 calc R U . . .
C00C C 0.8101(8) 0.3706(6) 0.4963(7) 0.026(3) Uani 1 1 d . . . . .
H00A H 0.8313 0.3310 0.5226 0.039 Uiso 1 1 calc R U . . .
H00B H 0.8416 0.4046 0.5305 0.039 Uiso 1 1 calc R U . . .
H00C H 0.8244 0.3723 0.4456 0.039 Uiso 1 1 calc R U . . .
C00I C 0.6440(9) 0.4240(5) 0.4311(7) 0.025(3) Uani 1 1 d . . . . .
C00L C 0.4719(8) 0.3504(6) 0.5275(7) 0.028(3) Uani 1 1 d . . . . .
H00D H 0.4139 0.3526 0.4840 0.042 Uiso 1 1 calc R U . . .
H00E H 0.4689 0.3785 0.5704 0.042 Uiso 1 1 calc R U . . .
H00F H 0.4814 0.3079 0.5480 0.042 Uiso 1 1 calc R U . . .
C00X C 0.6772(11) 0.4725(6) 0.3812(9) 0.039(3) Uani 1 1 d . . . . .
H00G H 0.7214 0.4533 0.3575 0.058 Uiso 1 1 calc R U . . .
H00H H 0.7072 0.5069 0.4155 0.058 Uiso 1 1 calc R U . . .
H00I H 0.6239 0.4881 0.3388 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1314(15) 0.3389(8) 0.2472(12) 0.062(5) Uani 1 1 d . . . . .
H4A H 0.1314 0.2984 0.2208 0.075 Uiso 1 1 calc R U . . .
H4B H 0.1223 0.3713 0.2059 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2262(15) 0.3483(9) 0.3081(13) 0.070(6) Uani 1 1 d . . . . .
H6A H 0.2747 0.3421 0.2823 0.104 Uiso 1 1 calc R U . . .
H6B H 0.2343 0.3185 0.3516 0.104 Uiso 1 1 calc R U . . .
H6C H 0.2304 0.3905 0.3294 0.104 Uiso 1 1 calc R U . . .
C1 C 0.0481(12) 0.3405(7) 0.2810(10) 0.051(4) Uani 1 1 d . . . . .
H1A H 0.0523 0.3042 0.3162 0.062 Uiso 1 1 calc R U . . .
H1B H 0.0535 0.3780 0.3144 0.062 Uiso 1 1 calc R U . . .
C2 C 0.374(3) 0.063(2) 0.353(2) 0.013(5) Uani 0.483(16) 1 d . U P A 2
C5 C 0.271(3) 0.141(2) 0.369(2) 0.015(5) Uani 0.483(16) 1 d . U P A 2
C7 C 0.233(3) 0.1117(16) 0.291(2) 0.012(5) Uani 0.483(16) 1 d . U P A 2
C3 C 0.358(3) 0.1095(15) 0.410(3) 0.015(5) Uani 0.483(16) 1 d . U P A 2
C8 C 0.296(3) 0.0643(19) 0.280(3) 0.015(5) Uani 0.483(16) 1 d . U P A 2
C12 C 0.266(2) 0.1794(15) 0.4497(19) 0.032(7) Uani 0.517(16) 1 d . . P A 3
H12A H 0.3218 0.2004 0.4818 0.048 Uiso 0.517(16) 1 calc R U P A 3
H12B H 0.2390 0.1553 0.4845 0.048 Uiso 0.517(16) 1 calc R U P A 3
H12C H 0.2207 0.2102 0.4208 0.048 Uiso 0.517(16) 1 calc R U P A 3
C13 C 0.1337(19) 0.1520(15) 0.2685(19) 0.031(5) Uani 0.517(16) 1 d . U P A 3
H13A H 0.1357 0.1971 0.2747 0.047 Uiso 0.517(16) 1 calc R U P A 3
H13B H 0.0910 0.1345 0.2951 0.047 Uiso 0.517(16) 1 calc R U P A 3
H13C H 0.1125 0.1415 0.2118 0.047 Uiso 0.517(16) 1 calc R U P A 3
C10 C 0.4236(18) 0.0040(12) 0.3293(17) 0.027(4) Uani 0.517(16) 1 d . U P A 3
H10A H 0.4124 -0.0071 0.2733 0.040 Uiso 0.517(16) 1 calc R U P A 3
H10B H 0.4120 -0.0320 0.3588 0.040 Uiso 0.517(16) 1 calc R U P A 3
H10C H 0.4880 0.0174 0.3518 0.040 Uiso 0.517(16) 1 calc R U P A 3
C9 C 0.2369(19) 0.0433(13) 0.1913(16) 0.029(5) Uani 0.517(16) 1 d . U P A 3
H9A H 0.1843 0.0670 0.1582 0.043 Uiso 0.517(16) 1 calc R U P A 3
H9B H 0.2165 0.0013 0.1989 0.043 Uiso 0.517(16) 1 calc R U P A 3
H9C H 0.2855 0.0412 0.1650 0.043 Uiso 0.517(16) 1 calc R U P A 3
C11 C 0.4428(19) 0.0877(14) 0.4873(14) 0.024(5) Uani 0.517(16) 1 d . . P A 3
H11A H 0.4975 0.0667 0.4808 0.037 Uiso 0.517(16) 1 calc R U P A 3
H11B H 0.4178 0.0639 0.5236 0.037 Uiso 0.517(16) 1 calc R U P A 3
H11C H 0.4602 0.1292 0.5093 0.037 Uiso 0.517(16) 1 calc R U P A 3
C16 C 0.4191(19) 0.1201(15) 0.4947(16) 0.025(6) Uani 0.483(16) 1 d . . P A 2
H16A H 0.4827 0.1079 0.4990 0.037 Uiso 0.483(16) 1 calc R U P A 2
H16B H 0.3962 0.0953 0.5315 0.037 Uiso 0.483(16) 1 calc R U P A 2
H16C H 0.4178 0.1640 0.5082 0.037 Uiso 0.483(16) 1 calc R U P A 2
C15 C 0.453(2) 0.0144(13) 0.3699(19) 0.027(4) Uani 0.483(16) 1 d . . P A 2
H15A H 0.4604 0.0000 0.3194 0.040 Uiso 0.483(16) 1 calc R U P A 2
H15B H 0.4376 -0.0208 0.3988 0.040 Uiso 0.483(16) 1 calc R U P A 2
H15C H 0.5108 0.0334 0.4021 0.040 Uiso 0.483(16) 1 calc R U P A 2
C18 C 0.132(2) 0.1242(16) 0.237(2) 0.031(5) Uani 0.483(16) 1 d . . P A 2
H18A H 0.1221 0.1689 0.2298 0.047 Uiso 0.483(16) 1 calc R U P A 2
H18B H 0.0880 0.1066 0.2614 0.047 Uiso 0.483(16) 1 calc R U P A 2
H18C H 0.1234 0.1049 0.1844 0.047 Uiso 0.483(16) 1 calc R U P A 2
C19 C 0.281(2) 0.0234(14) 0.2071(17) 0.029(5) Uani 0.483(16) 1 d . . P A 2
H19A H 0.2428 0.0455 0.1602 0.043 Uiso 0.483(16) 1 calc R U P A 2
H19B H 0.2495 -0.0148 0.2144 0.043 Uiso 0.483(16) 1 calc R U P A 2
H19C H 0.3409 0.0133 0.1996 0.043 Uiso 0.483(16) 1 calc R U P A 2
C17 C 0.230(3) 0.1895(16) 0.411(2) 0.037(8) Uani 0.483(16) 1 d . . P A 2
H17A H 0.2787 0.2190 0.4375 0.055 Uiso 0.483(16) 1 calc R U P A 2
H17B H 0.2050 0.1698 0.4497 0.055 Uiso 0.483(16) 1 calc R U P A 2
H17C H 0.1808 0.2114 0.3709 0.055 Uiso 0.483(16) 1 calc R U P A 2
C26 C 0.276(2) 0.0755(17) 0.274(3) 0.015(5) Uani 0.517(16) 1 d . . P A 3
C22 C 0.360(3) 0.0554(19) 0.335(2) 0.013(5) Uani 0.517(16) 1 d . . P A 3
C23 C 0.369(3) 0.0932(14) 0.406(3) 0.015(5) Uani 0.517(16) 1 d . . P A 3
C24 C 0.290(2) 0.1363(19) 0.3903(18) 0.015(5) Uani 0.517(16) 1 d . . P A 3
C25 C 0.231(3) 0.1252(15) 0.306(2) 0.012(5) Uani 0.517(16) 1 d . . P A 3
C14 C 0.6810(8) 0.2899(5) 0.5818(7) 0.023(2) Uani 1 1 d . . . . .
H14A H 0.6288 0.2640 0.5841 0.034 Uiso 1 1 calc R U . . .
H14B H 0.7109 0.3075 0.6345 0.034 Uiso 1 1 calc R U . . .
H14C H 0.7258 0.2648 0.5651 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U001 Ir1 2.9587(5) . ?
U001 Ir1 2.9587(5) 2_655 ?
U001 Ir 2.9507(5) 2_655 ?
U001 Ir 2.9508(5) . ?
Ir1 C2 2.18(5) . ?
Ir1 C5 2.19(4) . ?
Ir1 C7 2.25(4) . ?
Ir1 C3 2.18(5) . ?
Ir1 C8 2.25(4) . ?
Ir1 C26 2.21(4) . ?
Ir1 C22 2.25(4) . ?
Ir1 C23 2.26(4) . ?
Ir1 C24 2.26(4) . ?
Ir1 C25 2.23(4) . ?
Ir C005 2.203(10) . ?
Ir C006 2.239(10) . ?
Ir C007 2.200(10) . ?
Ir C009 2.244(10) . ?
Ir C00I 2.231(11) . ?
C005 C006 1.440(14) . ?
C005 C007 1.438(16) . ?
C005 C00L 1.507(15) . ?
C006 C009 1.454(14) . ?
C006 C14 1.490(15) . ?
C007 C20 1.508(16) . ?
C007 C00I 1.416(16) . ?
C009 C00C 1.541(15) . ?
C009 C00I 1.428(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C00C H00A 0.9600 . ?
C00C H00B 0.9600 . ?
C00C H00C 0.9600 . ?
C00I C00X 1.513(16) . ?
C00L H00D 0.9600 . ?
C00L H00E 0.9600 . ?
C00L H00F 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00H 0.9600 . ?
C00X H00I 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.50(3) . ?
C4 C1 1.51(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 C1 1.51(3) 2 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.46(5) . ?
C2 C8 1.43(5) . ?
C2 C15 1.52(5) . ?
C5 C7 1.44(5) . ?
C5 C3 1.42(5) . ?
C5 C17 1.49(5) . ?
C7 C8 1.42(5) . ?
C7 C18 1.53(5) . ?
C3 C16 1.49(5) . ?
C8 C19 1.49(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C24 1.49(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C25 1.51(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C22 1.46(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C26 1.53(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C23 1.51(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 C22 1.44(5) . ?
C26 C25 1.44(5) . ?
C22 C23 1.43(5) . ?
C23 C24 1.44(5) . ?
C24 C25 1.47(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
Ir1 U001 Ir1 102.77(2) . 2_655 ?
Ir U001 Ir1 106.404(11) 2_655 2_655 ?
Ir U001 Ir1 118.944(11) 2_655 . ?
Ir U001 Ir1 106.404(10) . . ?
Ir U001 Ir1 118.944(11) . 2_655 ?
Ir U001 Ir 104.24(2) 2_655 . ?
C2 Ir1 U001 140.2(12) . . ?
C2 Ir1 C5 64.0(17) . . ?
C2 Ir1 C7 62.5(15) . . ?
C2 Ir1 C3 39.1(13) . . ?
C2 Ir1 C8 37.7(14) . . ?
C5 Ir1 U001 149.5(11) . . ?
C5 Ir1 C7 38.0(12) . . ?
C5 Ir1 C8 63.3(16) . . ?
C7 Ir1 U001 153.3(10) . . ?
C3 Ir1 U001 141.7(11) . . ?
C3 Ir1 C5 38.0(13) . . ?
C3 Ir1 C7 63.3(15) . . ?
C3 Ir1 C8 64.0(16) . . ?
C8 Ir1 U001 146.3(13) . . ?
C8 Ir1 C7 36.8(12) . . ?
C26 Ir1 U001 148.4(12) . . ?
C26 Ir1 C22 37.8(12) . . ?
C26 Ir1 C23 62.4(15) . . ?
C26 Ir1 C24 63.0(15) . . ?
C26 Ir1 C25 37.8(12) . . ?
C22 Ir1 U001 141.8(11) . . ?
C22 Ir1 C23 37.0(12) . . ?
C22 Ir1 C24 62.6(15) . . ?
C23 Ir1 U001 141.8(10) . . ?
C23 Ir1 C24 37.2(12) . . ?
C24 Ir1 U001 147.8(10) . . ?
C25 Ir1 U001 152.6(9) . . ?
C25 Ir1 C22 63.3(14) . . ?
C25 Ir1 C23 62.9(13) . . ?
C25 Ir1 C24 38.2(11) . . ?
C005 Ir U001 141.4(3) . . ?
C005 Ir C006 37.8(4) . . ?
C005 Ir C009 62.9(4) . . ?
C005 Ir C00I 62.9(4) . . ?
C006 Ir U001 148.4(3) . . ?
C006 Ir C009 37.9(4) . . ?
C007 Ir U001 140.9(3) . . ?
C007 Ir C005 38.1(4) . . ?
C007 Ir C006 63.4(4) . . ?
C007 Ir C009 62.6(4) . . ?
C007 Ir C00I 37.3(4) . . ?
C009 Ir U001 153.5(3) . . ?
C00I Ir U001 147.9(3) . . ?
C00I Ir C006 63.0(4) . . ?
C00I Ir C009 37.2(4) . . ?
C006 C005 Ir 72.4(6) . . ?
C006 C005 C00L 125.3(10) . . ?
C007 C005 Ir 70.8(6) . . ?
C007 C005 C006 108.4(9) . . ?
C007 C005 C00L 126.2(10) . . ?
C00L C005 Ir 125.2(8) . . ?
C005 C006 Ir 69.8(6) . . ?
C005 C006 C009 106.6(9) . . ?
C005 C006 C14 127.8(10) . . ?
C009 C006 Ir 71.3(6) . . ?
C009 C006 C14 125.6(10) . . ?
C14 C006 Ir 125.4(7) . . ?
C005 C007 Ir 71.1(6) . . ?
C005 C007 C20 126.3(11) . . ?
C20 C007 Ir 122.9(7) . . ?
C00I C007 Ir 72.6(6) . . ?
C00I C007 C005 108.2(10) . . ?
C00I C007 C20 125.4(11) . . ?
C006 C009 Ir 70.9(6) . . ?
C006 C009 C00C 125.9(10) . . ?
C00C C009 Ir 130.7(7) . . ?
C00I C009 Ir 70.9(6) . . ?
C00I C009 C006 108.2(9) . . ?
C00I C009 C00C 125.3(10) . . ?
C007 C20 H20A 109.5 . . ?
C007 C20 H20B 109.5 . . ?
C007 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C009 C00C H00A 109.5 . . ?
C009 C00C H00B 109.5 . . ?
C009 C00C H00C 109.5 . . ?
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C007 C00I Ir 70.1(6) . . ?
C007 C00I C009 108.5(9) . . ?
C007 C00I C00X 126.5(12) . . ?
C009 C00I Ir 71.9(6) . . ?
C009 C00I C00X 124.9(12) . . ?
C00X C00I Ir 126.2(8) . . ?
C005 C00L H00D 109.5 . . ?
C005 C00L H00E 109.5 . . ?
C005 C00L H00F 109.5 . . ?
H00D C00L H00E 109.5 . . ?
H00D C00L H00F 109.5 . . ?
H00E C00L H00F 109.5 . . ?
C00I C00X H00G 109.5 . . ?
C00I C00X H00H 109.5 . . ?
C00I C00X H00I 109.5 . . ?
H00G C00X H00H 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C4 H4A 108.4 . . ?
C6 C4 H4B 108.4 . . ?
C6 C4 C1 115.5(16) . . ?
C1 C4 H4A 108.4 . . ?
C1 C4 H4B 108.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C1 H1A 108.3 . . ?
C4 C1 H1B 108.3 . . ?
C1 C1 C4 115.8(17) 2 . ?
C1 C1 H1A 108.3 2 . ?
C1 C1 H1B 108.3 2 . ?
H1A C1 H1B 107.4 . . ?
C3 C2 Ir1 70(2) . . ?
C3 C2 C15 127(3) . . ?
C8 C2 Ir1 74(2) . . ?
C8 C2 C3 109(4) . . ?
C8 C2 C15 124(3) . . ?
C15 C2 Ir1 127(3) . . ?
C7 C5 Ir1 73(2) . . ?
C7 C5 C17 130(3) . . ?
C3 C5 Ir1 71(3) . . ?
C3 C5 C7 108(4) . . ?
C3 C5 C17 122(3) . . ?
C17 C5 Ir1 126(3) . . ?
C5 C7 Ir1 69(2) . . ?
C5 C7 C18 123(3) . . ?
C8 C7 Ir1 72(2) . . ?
C8 C7 C5 109(4) . . ?
C8 C7 C18 127(3) . . ?
C18 C7 Ir1 134(3) . . ?
C2 C3 Ir1 70(3) . . ?
C2 C3 C16 126(3) . . ?
C5 C3 Ir1 71(2) . . ?
C5 C3 C2 107(4) . . ?
C5 C3 C16 127(3) . . ?
C16 C3 Ir1 125(3) . . ?
C2 C8 Ir1 69(2) . . ?
C2 C8 C19 127(3) . . ?
C7 C8 Ir1 72(2) . . ?
C7 C8 C2 107(4) . . ?
C7 C8 C19 125(3) . . ?
C19 C8 Ir1 126(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C12 H12A 109.5 . . ?
C24 C12 H12B 109.5 . . ?
C24 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C13 H13A 109.5 . . ?
C25 C13 H13B 109.5 . . ?
C25 C13 H13C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C10 H10A 109.5 . . ?
C22 C10 H10B 109.5 . . ?
C22 C10 H10C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C9 H9A 109.5 . . ?
C26 C9 H9B 109.5 . . ?
C26 C9 H9C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C11 H11A 109.5 . . ?
C23 C11 H11B 109.5 . . ?
C23 C11 H11C 109.5 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C17 H17A 109.5 . . ?
C5 C17 H17B 109.5 . . ?
C5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C26 Ir1 126(3) . . ?
C22 C26 Ir1 72(2) . . ?
C22 C26 C9 124(3) . . ?
C25 C26 Ir1 72(2) . . ?
C25 C26 C9 127(3) . . ?
C25 C26 C22 109(4) . . ?
C10 C22 Ir1 126(3) . . ?
C26 C22 Ir1 70(2) . . ?
C26 C22 C10 127(3) . . ?
C23 C22 Ir1 72(2) . . ?
C23 C22 C10 126(3) . . ?
C23 C22 C26 107(4) . . ?
C11 C23 Ir1 127(2) . . ?
C22 C23 Ir1 71(2) . . ?
C22 C23 C11 127(3) . . ?
C22 C23 C24 109(3) . . ?
C24 C23 Ir1 72(2) . . ?
C24 C23 C11 123(3) . . ?
C12 C24 Ir1 129(3) . . ?
C23 C24 Ir1 71(2) . . ?
C23 C24 C12 127(3) . . ?
C23 C24 C25 107(3) . . ?
C25 C24 Ir1 70(2) . . ?
C25 C24 C12 125(3) . . ?
C13 C25 Ir1 132(2) . . ?
C26 C25 Ir1 70(2) . . ?
C26 C25 C13 127(3) . . ?
C26 C25 C24 107(3) . . ?
C24 C25 Ir1 72(2) . . ?
C24 C25 C13 125(3) . . ?
C006 C14 H14A 109.5 . . ?
C006 C14 H14B 109.5 . . ?
C006 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 C2 C3 C5 62(3) . . . . ?
Ir1 C2 C3 C16 -120(4) . . . . ?
Ir1 C2 C8 C7 -61(3) . . . . ?
Ir1 C2 C8 C19 120(4) . . . . ?
Ir1 C5 C7 C8 61(3) . . . . ?
Ir1 C5 C7 C18 -129(3) . . . . ?
Ir1 C5 C3 C2 -62(3) . . . . ?
Ir1 C5 C3 C16 120(4) . . . . ?
Ir1 C7 C8 C2 59(3) . . . . ?
Ir1 C7 C8 C19 -122(4) . . . . ?
Ir1 C26 C22 C10 -120(4) . . . . ?
Ir1 C26 C22 C23 62(3) . . . . ?
Ir1 C26 C25 C13 128(4) . . . . ?
Ir1 C26 C25 C24 -63(3) . . . . ?
Ir1 C22 C23 C11 -122(4) . . . . ?
Ir1 C22 C23 C24 62(3) . . . . ?
Ir1 C23 C24 C12 -125(4) . . . . ?
Ir1 C23 C24 C25 61(3) . . . . ?
Ir1 C24 C25 C13 -129(3) . . . . ?
Ir1 C24 C25 C26 62(3) . . . . ?
Ir C005 C006 C009 62.2(7) . . . . ?
Ir C005 C006 C14 -119.7(11) . . . . ?
Ir C005 C007 C20 117.5(11) . . . . ?
Ir C005 C007 C00I -63.5(7) . . . . ?
Ir C006 C009 C00C -127.0(10) . . . . ?
Ir C006 C009 C00I 61.4(7) . . . . ?
Ir C007 C00I C009 -62.0(8) . . . . ?
Ir C007 C00I C00X 121.0(12) . . . . ?
Ir C009 C00I C007 60.9(8) . . . . ?
Ir C009 C00I C00X -122.0(12) . . . . ?
C005 C006 C009 Ir -61.2(7) . . . . ?
C005 C006 C009 C00C 171.9(10) . . . . ?
C005 C006 C009 C00I 0.2(11) . . . . ?
C005 C007 C00I Ir 62.5(7) . . . . ?
C005 C007 C00I C009 0.5(12) . . . . ?
C005 C007 C00I C00X -176.5(11) . . . . ?
C006 C005 C007 Ir 63.1(7) . . . . ?
C006 C005 C007 C20 -179.4(10) . . . . ?
C006 C005 C007 C00I -0.4(12) . . . . ?
C006 C009 C00I Ir -61.4(7) . . . . ?
C006 C009 C00I C007 -0.5(12) . . . . ?
C006 C009 C00I C00X 176.6(11) . . . . ?
C007 C005 C006 Ir -62.1(7) . . . . ?
C007 C005 C006 C009 0.1(11) . . . . ?
C007 C005 C006 C14 178.3(10) . . . . ?
C20 C007 C00I Ir -118.4(11) . . . . ?
C20 C007 C00I C009 179.6(10) . . . . ?
C20 C007 C00I C00X 2.6(18) . . . . ?
C00C C009 C00I Ir 126.9(10) . . . . ?
C00C C009 C00I C007 -172.2(10) . . . . ?
C00C C009 C00I C00X 4.9(18) . . . . ?
C00L C005 C006 Ir 121.1(11) . . . . ?
C00L C005 C006 C009 -176.7(10) . . . . ?
C00L C005 C006 C14 1.5(17) . . . . ?
C00L C005 C007 Ir -120.1(11) . . . . ?
C00L C005 C007 C20 -2.7(17) . . . . ?
C00L C005 C007 C00I 176.4(10) . . . . ?
C6 C4 C1 C1 171.5(11) . . . 2 ?
C5 C7 C8 Ir1 -59(3) . . . . ?
C5 C7 C8 C2 1(5) . . . . ?
C5 C7 C8 C19 180(4) . . . . ?
C7 C5 C3 Ir1 64(3) . . . . ?
C7 C5 C3 C2 2(5) . . . . ?
C7 C5 C3 C16 -175(4) . . . . ?
C3 C2 C8 Ir1 62(3) . . . . ?
C3 C2 C8 C7 1(5) . . . . ?
C3 C2 C8 C19 -178(4) . . . . ?
C3 C5 C7 Ir1 -63(3) . . . . ?
C3 C5 C7 C8 -2(5) . . . . ?
C3 C5 C7 C18 168(4) . . . . ?
C8 C2 C3 Ir1 -64(3) . . . . ?
C8 C2 C3 C5 -2(5) . . . . ?
C8 C2 C3 C16 176(4) . . . . ?
C12 C24 C25 Ir1 124(4) . . . . ?
C12 C24 C25 C13 -5(6) . . . . ?
C12 C24 C25 C26 -174(3) . . . . ?
C10 C22 C23 Ir1 122(4) . . . . ?
C10 C22 C23 C11 -1(7) . . . . ?
C10 C22 C23 C24 -176(4) . . . . ?
C9 C26 C22 Ir1 123(4) . . . . ?
C9 C26 C22 C10 2(6) . . . . ?
C9 C26 C22 C23 -175(3) . . . . ?
C9 C26 C25 Ir1 -122(4) . . . . ?
C9 C26 C25 C13 6(6) . . . . ?
C9 C26 C25 C24 174(3) . . . . ?
C11 C23 C24 Ir1 123(3) . . . . ?
C11 C23 C24 C12 -3(6) . . . . ?
C11 C23 C24 C25 -177(3) . . . . ?
C15 C2 C3 Ir1 122(4) . . . . ?
C15 C2 C3 C5 -175(4) . . . . ?
C15 C2 C3 C16 3(7) . . . . ?
C15 C2 C8 Ir1 -124(4) . . . . ?
C15 C2 C8 C7 174(4) . . . . ?
C15 C2 C8 C19 -5(7) . . . . ?
C18 C7 C8 Ir1 132(4) . . . . ?
C18 C7 C8 C2 -169(4) . . . . ?
C18 C7 C8 C19 10(7) . . . . ?
C17 C5 C7 Ir1 123(4) . . . . ?
C17 C5 C7 C8 -176(4) . . . . ?
C17 C5 C7 C18 -6(6) . . . . ?
C17 C5 C3 Ir1 -121(4) . . . . ?
C17 C5 C3 C2 177(4) . . . . ?
C17 C5 C3 C16 -1(6) . . . . ?
C26 C22 C23 Ir1 -61(3) . . . . ?
C26 C22 C23 C11 177(4) . . . . ?
C26 C22 C23 C24 1(5) . . . . ?
C22 C26 C25 Ir1 63(3) . . . . ?
C22 C26 C25 C13 -169(3) . . . . ?
C22 C26 C25 C24 0(4) . . . . ?
C22 C23 C24 Ir1 -62(3) . . . . ?
C22 C23 C24 C12 173(4) . . . . ?
C22 C23 C24 C25 -1(4) . . . . ?
C23 C24 C25 Ir1 -62(3) . . . . ?
C23 C24 C25 C13 169(3) . . . . ?
C23 C24 C25 C26 0(4) . . . . ?
C25 C26 C22 Ir1 -63(3) . . . . ?
C25 C26 C22 C10 177(4) . . . . ?
C25 C26 C22 C23 -1(5) . . . . ?
C14 C006 C009 Ir 120.6(10) . . . . ?
C14 C006 C009 C00C -6.4(16) . . . . ?
C14 C006 C009 C00I -178.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.487
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czy_ii_027_b_0m
_database_code_depnum_ccdc_archive 'CCDC 2204156'
loop_
_audit_author_name
_audit_author_address
'Christopher Ye'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_czy_ii_027_b_0m     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0345 Ang.  
RESPONSE: Results from minor unresolved twinning.
;
# end Validation Reply Form
_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        Th{[(μ-H2)(H)IrCp*]2[(μ-H)3IrCp*]2}
_chemical_formula_moiety         'C40 H60 Ir4 Th'
_chemical_formula_sum            'C40 H60 Ir4 Th'
_chemical_formula_weight         1541.72
_chemical_melting_point          444
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)'
Th Th -7.9004 9.3112 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6424(17)
_cell_length_b                   19.070(2)
_cell_length_c                   17.520(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.339(6)
_cell_angle_gamma                90
_cell_volume                     4452.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      1.639
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    16.233
_exptl_absorpt_correction_T_max  0.746223
_exptl_absorpt_correction_T_min  0.400583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 84284 reflections, Rint = 0.0999
 (29858 with I > 3sig(I), Rint = 0.0726)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9167
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         1.639
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                6572
_reflns_number_total             9167
_reflns_special_details          
;
 _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  (Sheldrick, 2015)'
_refine_diff_density_max         3.443
_refine_diff_density_min         -3.007
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9167
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+282.9104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.783(3)
 0.217(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C14, C13, C12, C11, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C35, C31, C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C24, C25, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C36(H36A,H36B,H36C), C18(H18A,H18B,H18C),
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C),
  C16(H16A,H16B,H16C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C), C28(H28A,H28B,
 H28C), C20(H20A,H20B,H20C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C29(H29A,
 H29B,H29C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_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
Th1 Th 0.74064(6) 0.51217(3) 0.25585(5) 0.01984(17) Uani 1 1 d . . . . .
Ir1 Ir 0.85502(7) 0.60481(4) 0.38344(5) 0.0211(2) Uani 1 1 d . . . . .
Ir2 Ir 0.61409(7) 0.60501(4) 0.13409(5) 0.0220(2) Uani 1 1 d . . . . .
Ir3 Ir 0.60925(7) 0.41294(4) 0.31958(6) 0.02341(18) Uani 1 1 d . . . . .
Ir4 Ir 0.88934(7) 0.44017(4) 0.18220(5) 0.02307(19) Uani 1 1 d . . . . .
C14 C 0.5486(18) 0.6361(12) 0.0128(13) 0.026(3) Uani 1 1 d . U . . .
C3 C 0.9675(16) 0.6895(12) 0.4063(12) 0.021(3) Uani 1 1 d . U . . .
C1 C 0.8421(17) 0.6801(12) 0.4758(13) 0.024(3) Uani 1 1 d . U . . .
C2 C 0.8720(16) 0.7169(11) 0.4144(12) 0.021(3) Uani 1 1 d . U . . .
C4 C 0.9969(18) 0.6364(12) 0.4661(13) 0.025(4) Uani 1 1 d . U . . .
C13 C 0.6205(18) 0.6881(12) 0.0461(13) 0.027(4) Uani 1 1 d . U . . .
C5 C 0.9178(17) 0.6328(12) 0.5075(13) 0.024(3) Uani 1 1 d . U . . .
C12 C 0.5871(18) 0.7183(12) 0.1105(13) 0.027(3) Uani 1 1 d . U . . .
C11 C 0.4956(19) 0.6864(12) 0.1167(14) 0.029(4) Uani 1 1 d . U . . .
C9 C 0.8190(19) 0.7755(14) 0.3650(15) 0.034(6) Uani 1 1 d . . . . .
H9A H 0.8334 0.7728 0.3126 0.051 Uiso 1 1 calc R U . . .
H9B H 0.8425 0.8206 0.3889 0.051 Uiso 1 1 calc R U . . .
H9C H 0.7465 0.7713 0.3611 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5304(16) 0.3865(13) 0.4146(14) 0.027(3) Uani 1 1 d . U . . .
C33 C 1.0389(16) 0.4326(11) 0.1541(12) 0.020(3) Uani 1 1 d . U . . .
C7 C 1.0956(19) 0.5987(14) 0.4847(16) 0.035(6) Uani 1 1 d . . . . .
H7A H 1.0862 0.5520 0.5056 0.053 Uiso 1 1 calc R U . . .
H7B H 1.1433 0.6254 0.5237 0.053 Uiso 1 1 calc R U . . .
H7C H 1.1217 0.5938 0.4371 0.053 Uiso 1 1 calc R U . . .
C36 C 0.935(2) 0.6162(10) 0.1572(17) 0.033(5) Uani 1 1 d . . . . .
H36A H 0.8671 0.6284 0.1297 0.050 Uiso 1 1 calc R U . . .
H36B H 0.9836 0.6457 0.1380 0.050 Uiso 1 1 calc R U . . .
H36C H 0.9420 0.6240 0.2134 0.050 Uiso 1 1 calc R U . . .
C18 C 0.711(2) 0.7119(15) 0.0165(16) 0.043(7) Uani 1 1 d . . . . .
H18A H 0.7604 0.7329 0.0595 0.064 Uiso 1 1 calc R U . . .
H18B H 0.6910 0.7467 -0.0251 0.064 Uiso 1 1 calc R U . . .
H18C H 0.7418 0.6715 -0.0042 0.064 Uiso 1 1 calc R U . . .
C6 C 0.920(2) 0.5874(14) 0.5787(17) 0.043(7) Uani 1 1 d . . . . .
H6A H 0.8512 0.5719 0.5793 0.064 Uiso 1 1 calc R U . . .
H6B H 0.9464 0.6144 0.6260 0.064 Uiso 1 1 calc R U . . .
H6C H 0.9622 0.5463 0.5767 0.064 Uiso 1 1 calc R U . . .
C19 C 0.636(2) 0.7772(13) 0.1632(17) 0.044(8) Uani 1 1 d . . . . .
H19A H 0.6230 0.7708 0.2156 0.066 Uiso 1 1 calc R U . . .
H19B H 0.6082 0.8222 0.1419 0.066 Uiso 1 1 calc R U . . .
H19C H 0.7086 0.7767 0.1661 0.066 Uiso 1 1 calc R U . . .
C35 C 0.9560(17) 0.5380(10) 0.1423(14) 0.023(3) Uani 1 1 d . U . . .
C10 C 0.751(2) 0.6946(14) 0.5071(16) 0.041(7) Uani 1 1 d . . . . .
H10A H 0.7015 0.7198 0.4678 0.061 Uiso 1 1 calc R U . . .
H10B H 0.7690 0.7233 0.5545 0.061 Uiso 1 1 calc R U . . .
H10C H 0.7217 0.6502 0.5198 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5505(19) 0.3211(12) 0.4671(13) 0.029(5) Uani 1 1 d . . . . .
H27A H 0.5695 0.2818 0.4372 0.043 Uiso 1 1 calc R U . . .
H27B H 0.4897 0.3089 0.4855 0.043 Uiso 1 1 calc R U . . .
H27C H 0.6051 0.3309 0.5121 0.043 Uiso 1 1 calc R U . . .
C16 C 0.375(2) 0.5920(13) 0.0316(14) 0.037(7) Uani 1 1 d . . . . .
H16A H 0.3796 0.5554 -0.0067 0.055 Uiso 1 1 calc R U . . .
H16B H 0.3191 0.6236 0.0100 0.055 Uiso 1 1 calc R U . . .
H16C H 0.3629 0.5703 0.0795 0.055 Uiso 1 1 calc R U . . .
C32 C 0.9640(16) 0.4307(12) 0.0827(13) 0.022(3) Uani 1 1 d . U . . .
C21 C 0.4566(16) 0.4591(14) 0.3143(15) 0.029(4) Uani 1 1 d . U . . .
C40 C 0.8334(17) 0.5236(14) 0.0081(14) 0.031(5) Uani 1 1 d . U . . .
H40A H 0.8044 0.4848 -0.0260 0.046 Uiso 1 1 calc R U . . .
H40B H 0.8650 0.5570 -0.0217 0.046 Uiso 1 1 calc R U . . .
H40C H 0.7803 0.5473 0.0281 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9088(17) 0.4963(12) 0.0736(13) 0.022(3) Uani 1 1 d . U . . .
C25 C 0.4572(17) 0.3898(14) 0.3405(15) 0.031(4) Uani 1 1 d . U . . .
C23 C 0.5765(17) 0.4509(14) 0.4316(15) 0.033(4) Uani 1 1 d . U . . .
C8 C 1.027(2) 0.7150(12) 0.3493(14) 0.029(5) Uani 1 1 d . . . . .
H8A H 1.0719 0.6775 0.3390 0.043 Uiso 1 1 calc R U . . .
H8B H 1.0674 0.7558 0.3712 0.043 Uiso 1 1 calc R U . . .
H8C H 0.9816 0.7284 0.3003 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6495(19) 0.4751(14) 0.5031(13) 0.031(6) Uani 1 1 d . . . . .
H28A H 0.6784 0.4343 0.5339 0.046 Uiso 1 1 calc R U . . .
H28B H 0.6148 0.5047 0.5346 0.046 Uiso 1 1 calc R U . . .
H28C H 0.7032 0.5021 0.4876 0.046 Uiso 1 1 calc R U . . .
C20 C 0.432(2) 0.7033(16) 0.1720(18) 0.047(7) Uani 1 1 d . U . . .
H20A H 0.4011 0.6602 0.1866 0.071 Uiso 1 1 calc R U . . .
H20B H 0.3787 0.7359 0.1473 0.071 Uiso 1 1 calc R U . . .
H20C H 0.4724 0.7251 0.2188 0.071 Uiso 1 1 calc R U . . .
C37 C 1.1043(19) 0.5247(15) 0.2622(15) 0.035(6) Uani 1 1 d . . . . .
H37A H 1.0660 0.5530 0.2923 0.053 Uiso 1 1 calc R U . . .
H37B H 1.1569 0.5536 0.2477 0.053 Uiso 1 1 calc R U . . .
H37C H 1.1350 0.4849 0.2939 0.053 Uiso 1 1 calc R U . . .
C15 C 0.468(2) 0.6317(14) 0.0494(16) 0.037(5) Uani 1 1 d . U . . .
C17 C 0.549(2) 0.5979(16) -0.0637(17) 0.046(8) Uani 1 1 d . . . . .
H17A H 0.6165 0.5802 -0.0631 0.069 Uiso 1 1 calc R U . . .
H17B H 0.5287 0.6304 -0.1076 0.069 Uiso 1 1 calc R U . . .
H17C H 0.5016 0.5586 -0.0697 0.069 Uiso 1 1 calc R U . . .
C34 C 1.036(2) 0.4982(13) 0.1900(14) 0.030(4) Uani 1 1 d . U . . .
C29 C 0.538(2) 0.5781(12) 0.3704(17) 0.042(6) Uani 1 1 d . . . . .
H29A H 0.5851 0.5937 0.4178 0.063 Uiso 1 1 calc R U . . .
H29B H 0.4721 0.5986 0.3687 0.063 Uiso 1 1 calc R U . . .
H29C H 0.5629 0.5932 0.3244 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5305(16) 0.4995(11) 0.3706(16) 0.030(4) Uani 1 1 d . U . . .
C39 C 0.948(2) 0.3710(15) 0.0229(17) 0.043(7) Uani 1 1 d . . . . .
H39A H 0.9635 0.3261 0.0500 0.064 Uiso 1 1 calc R U . . .
H39B H 0.9918 0.3778 -0.0139 0.064 Uiso 1 1 calc R U . . .
H39C H 0.8776 0.3709 -0.0056 0.064 Uiso 1 1 calc R U . . .
C30 C 0.386(2) 0.4862(14) 0.2424(15) 0.037(6) Uani 1 1 d . . . . .
H30A H 0.4230 0.5167 0.2133 0.055 Uiso 1 1 calc R U . . .
H30B H 0.3321 0.5130 0.2577 0.055 Uiso 1 1 calc R U . . .
H30C H 0.3575 0.4467 0.2094 0.055 Uiso 1 1 calc R U . . .
C26 C 0.385(2) 0.3304(15) 0.3053(16) 0.044(7) Uani 1 1 d . . . . .
H26A H 0.3604 0.3391 0.2494 0.066 Uiso 1 1 calc R U . . .
H26B H 0.3288 0.3288 0.3315 0.066 Uiso 1 1 calc R U . . .
H26C H 0.4212 0.2856 0.3125 0.066 Uiso 1 1 calc R U . . .
C38 C 1.1147(19) 0.3757(13) 0.1817(17) 0.037(6) Uani 1 1 d . . . . .
H38A H 1.1210 0.3684 0.2379 0.056 Uiso 1 1 calc R U . . .
H38B H 1.1798 0.3897 0.1715 0.056 Uiso 1 1 calc R U . . .
H38C H 1.0925 0.3321 0.1537 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Ir1 3.0103(12) . ?
Th1 Ir2 3.0153(12) . ?
Th1 Ir3 2.9827(10) . ?
Th1 Ir4 2.9639(11) . ?
Ir1 C3 2.21(2) . ?
Ir1 C1 2.20(2) . ?
Ir1 C2 2.21(2) . ?
Ir1 C4 2.24(2) . ?
Ir1 C5 2.22(2) . ?
Ir2 C14 2.20(2) . ?
Ir2 C13 2.23(2) . ?
Ir2 C12 2.22(2) . ?
Ir2 C11 2.21(2) . ?
Ir2 C15 2.27(3) . ?
Ir3 C24 2.22(2) . ?
Ir3 C21 2.25(2) . ?
Ir3 C25 2.23(2) . ?
Ir3 C23 2.23(3) . ?
Ir3 C22 2.26(2) . ?
Ir4 C33 2.20(2) . ?
Ir4 C35 2.251(18) . ?
Ir4 C32 2.21(2) . ?
Ir4 C31 2.25(2) . ?
Ir4 C34 2.26(3) . ?
C14 C13 1.43(3) . ?
C14 C15 1.39(4) . ?
C14 C17 1.53(4) . ?
C3 C2 1.44(3) . ?
C3 C4 1.45(3) . ?
C3 C8 1.50(3) . ?
C1 C2 1.42(3) . ?
C1 C5 1.40(3) . ?
C1 C10 1.49(4) . ?
C2 C9 1.50(3) . ?
C4 C5 1.42(3) . ?
C4 C7 1.50(3) . ?
C13 C12 1.43(3) . ?
C13 C18 1.51(4) . ?
C5 C6 1.51(4) . ?
C12 C11 1.41(3) . ?
C12 C19 1.52(3) . ?
C11 C20 1.47(4) . ?
C11 C15 1.56(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 C27 1.54(3) . ?
C24 C25 1.46(3) . ?
C24 C23 1.38(4) . ?
C33 C32 1.44(3) . ?
C33 C34 1.41(3) . ?
C33 C38 1.50(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.55(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C35 C31 1.47(3) . ?
C35 C34 1.44(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.46(4) . ?
C32 C31 1.45(3) . ?
C32 C39 1.53(3) . ?
C21 C25 1.40(4) . ?
C21 C22 1.47(4) . ?
C21 C30 1.50(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C31 1.46(3) . ?
C25 C26 1.54(4) . ?
C23 C28 1.50(3) . ?
C23 C22 1.45(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C34 1.49(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C22 1.50(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
Ir1 Th1 Ir2 107.96(3) . . ?
Ir3 Th1 Ir1 110.61(4) . . ?
Ir3 Th1 Ir2 109.77(4) . . ?
Ir4 Th1 Ir1 107.51(4) . . ?
Ir4 Th1 Ir2 107.80(4) . . ?
Ir4 Th1 Ir3 113.02(3) . . ?
C3 Ir1 Th1 142.7(6) . . ?
C3 Ir1 C2 38.0(8) . . ?
C3 Ir1 C4 38.1(8) . . ?
C3 Ir1 C5 62.5(8) . . ?
C1 Ir1 Th1 145.0(6) . . ?
C1 Ir1 C3 63.2(8) . . ?
C1 Ir1 C2 37.5(8) . . ?
C1 Ir1 C4 62.8(8) . . ?
C1 Ir1 C5 36.8(8) . . ?
C2 Ir1 Th1 139.6(6) . . ?
C2 Ir1 C4 63.2(8) . . ?
C2 Ir1 C5 61.9(8) . . ?
C4 Ir1 Th1 151.4(6) . . ?
C5 Ir1 Th1 153.7(6) . . ?
C5 Ir1 C4 37.2(8) . . ?
C14 Ir2 Th1 153.3(6) . . ?
C14 Ir2 C13 37.6(8) . . ?
C14 Ir2 C12 62.7(8) . . ?
C14 Ir2 C11 62.9(9) . . ?
C14 Ir2 C15 36.1(10) . . ?
C13 Ir2 Th1 143.8(6) . . ?
C13 Ir2 C15 63.1(9) . . ?
C12 Ir2 Th1 138.7(6) . . ?
C12 Ir2 C13 37.4(9) . . ?
C12 Ir2 C15 64.7(9) . . ?
C11 Ir2 Th1 143.1(7) . . ?
C11 Ir2 C13 62.7(9) . . ?
C11 Ir2 C12 37.2(9) . . ?
C11 Ir2 C15 40.6(9) . . ?
C15 Ir2 Th1 152.0(7) . . ?
C24 Ir3 Th1 148.1(6) . . ?
C24 Ir3 C21 61.8(9) . . ?
C24 Ir3 C25 38.3(8) . . ?
C24 Ir3 C23 36.2(9) . . ?
C24 Ir3 C22 61.4(8) . . ?
C21 Ir3 Th1 111.2(7) . . ?
C21 Ir3 C22 38.1(9) . . ?
C25 Ir3 Th1 147.5(6) . . ?
C25 Ir3 C21 36.5(9) . . ?
C25 Ir3 C22 62.7(9) . . ?
C23 Ir3 Th1 112.0(7) . . ?
C23 Ir3 C21 63.2(7) . . ?
C23 Ir3 C25 63.2(9) . . ?
C23 Ir3 C22 37.8(9) . . ?
C22 Ir3 Th1 93.4(6) . . ?
C33 Ir4 Th1 151.7(6) . . ?
C33 Ir4 C35 62.0(8) . . ?
C33 Ir4 C32 38.0(7) . . ?
C33 Ir4 C31 63.9(8) . . ?
C33 Ir4 C34 36.7(8) . . ?
C35 Ir4 Th1 96.4(5) . . ?
C35 Ir4 C34 37.2(9) . . ?
C32 Ir4 Th1 148.9(6) . . ?
C32 Ir4 C35 62.4(8) . . ?
C32 Ir4 C31 38.0(8) . . ?
C32 Ir4 C34 62.4(8) . . ?
C31 Ir4 Th1 111.3(6) . . ?
C31 Ir4 C35 38.1(8) . . ?
C31 Ir4 C34 63.6(7) . . ?
C34 Ir4 Th1 115.1(6) . . ?
C13 C14 Ir2 72.1(12) . . ?
C13 C14 C17 124(2) . . ?
C15 C14 Ir2 74.7(15) . . ?
C15 C14 C13 113(2) . . ?
C15 C14 C17 122(2) . . ?
C17 C14 Ir2 129.9(16) . . ?
C2 C3 Ir1 71.0(12) . . ?
C2 C3 C4 107(2) . . ?
C2 C3 C8 126(2) . . ?
C4 C3 Ir1 72.2(13) . . ?
C4 C3 C8 127(2) . . ?
C8 C3 Ir1 124.9(14) . . ?
C2 C1 Ir1 71.5(12) . . ?
C2 C1 C10 126(2) . . ?
C5 C1 Ir1 72.6(13) . . ?
C5 C1 C2 108(2) . . ?
C5 C1 C10 125(2) . . ?
C10 C1 Ir1 126.6(16) . . ?
C3 C2 Ir1 71.0(12) . . ?
C3 C2 C9 123(2) . . ?
C1 C2 Ir1 71.0(12) . . ?
C1 C2 C3 108(2) . . ?
C1 C2 C9 129(2) . . ?
C9 C2 Ir1 124.5(15) . . ?
C3 C4 Ir1 69.7(12) . . ?
C3 C4 C7 126(2) . . ?
C5 C4 Ir1 70.9(13) . . ?
C5 C4 C3 106(2) . . ?
C5 C4 C7 127(2) . . ?
C7 C4 Ir1 128.6(17) . . ?
C14 C13 Ir2 70.3(13) . . ?
C14 C13 C18 128(2) . . ?
C12 C13 Ir2 70.9(13) . . ?
C12 C13 C14 107(2) . . ?
C12 C13 C18 125(2) . . ?
C18 C13 Ir2 127.4(16) . . ?
C1 C5 Ir1 70.6(12) . . ?
C1 C5 C4 110(2) . . ?
C1 C5 C6 125(2) . . ?
C4 C5 Ir1 71.9(13) . . ?
C4 C5 C6 125(2) . . ?
C6 C5 Ir1 127.0(17) . . ?
C13 C12 Ir2 71.7(13) . . ?
C13 C12 C19 127(2) . . ?
C11 C12 Ir2 71.3(13) . . ?
C11 C12 C13 109(2) . . ?
C11 C12 C19 124(2) . . ?
C19 C12 Ir2 125.2(16) . . ?
C12 C11 Ir2 71.4(13) . . ?
C12 C11 C20 128(2) . . ?
C12 C11 C15 108(2) . . ?
C20 C11 Ir2 125.5(18) . . ?
C20 C11 C15 124(2) . . ?
C15 C11 Ir2 71.7(14) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C24 Ir3 125.3(15) . . ?
C25 C24 Ir3 70.9(14) . . ?
C25 C24 C27 125(2) . . ?
C23 C24 Ir3 71.9(15) . . ?
C23 C24 C27 125(2) . . ?
C23 C24 C25 110(2) . . ?
C32 C33 Ir4 71.1(13) . . ?
C32 C33 C38 125(2) . . ?
C34 C33 Ir4 73.9(14) . . ?
C34 C33 C32 109(2) . . ?
C34 C33 C38 126(2) . . ?
C38 C33 Ir4 125.5(14) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C35 Ir4 130.1(13) . . ?
C31 C35 Ir4 70.8(11) . . ?
C31 C35 C36 126(2) . . ?
C34 C35 Ir4 71.7(13) . . ?
C34 C35 C36 124(2) . . ?
C34 C35 C31 109.6(16) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C33 C32 Ir4 70.9(12) . . ?
C33 C32 C31 109(2) . . ?
C33 C32 C39 126(2) . . ?
C31 C32 Ir4 72.6(12) . . ?
C31 C32 C39 125(2) . . ?
C39 C32 Ir4 125.3(17) . . ?
C25 C21 Ir3 71.0(13) . . ?
C25 C21 C22 109(2) . . ?
C25 C21 C30 124(2) . . ?
C22 C21 Ir3 71.4(11) . . ?
C22 C21 C30 127(2) . . ?
C30 C21 Ir3 126.2(17) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
C35 C31 Ir4 71.0(11) . . ?
C32 C31 Ir4 69.4(11) . . ?
C32 C31 C35 104.5(19) . . ?
C32 C31 C40 131(2) . . ?
C40 C31 Ir4 130.0(15) . . ?
C40 C31 C35 124(2) . . ?
C24 C25 Ir3 70.8(14) . . ?
C24 C25 C26 126(2) . . ?
C21 C25 Ir3 72.5(14) . . ?
C21 C25 C24 107(2) . . ?
C21 C25 C26 127(2) . . ?
C26 C25 Ir3 128.0(18) . . ?
C24 C23 Ir3 71.9(14) . . ?
C24 C23 C28 130(2) . . ?
C24 C23 C22 108(2) . . ?
C28 C23 Ir3 127.9(17) . . ?
C22 C23 Ir3 72.2(14) . . ?
C22 C23 C28 122(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
C14 C15 Ir2 69.2(14) . . ?
C14 C15 C11 103(2) . . ?
C14 C15 C16 132(2) . . ?
C11 C15 Ir2 67.7(13) . . ?
C16 C15 Ir2 128.9(19) . . ?
C16 C15 C11 125(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C34 Ir4 69.5(13) . . ?
C33 C34 C35 108(2) . . ?
C33 C34 C37 127(2) . . ?
C35 C34 Ir4 71.1(13) . . ?
C35 C34 C37 125(2) . . ?
C37 C34 Ir4 127.1(18) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
C21 C22 Ir3 70.5(12) . . ?
C21 C22 C29 124(2) . . ?
C23 C22 Ir3 70.0(13) . . ?
C23 C22 C21 106.6(18) . . ?
C23 C22 C29 128(2) . . ?
C29 C22 Ir3 133.5(16) . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 C3 C2 C1 61.7(14) . . . . ?
Ir1 C3 C2 C9 -119(2) . . . . ?
Ir1 C3 C4 C5 -61.9(15) . . . . ?
Ir1 C3 C4 C7 124(2) . . . . ?
Ir1 C1 C2 C3 -61.7(14) . . . . ?
Ir1 C1 C2 C9 119(2) . . . . ?
Ir1 C1 C5 C4 61.4(16) . . . . ?
Ir1 C1 C5 C6 -122(2) . . . . ?
Ir1 C4 C5 C1 -60.6(16) . . . . ?
Ir1 C4 C5 C6 123(2) . . . . ?
Ir2 C14 C13 C12 -61.7(15) . . . . ?
Ir2 C14 C13 C18 123(2) . . . . ?
Ir2 C14 C15 C11 59.8(15) . . . . ?
Ir2 C14 C15 C16 -124(3) . . . . ?
Ir2 C13 C12 C11 -62.0(15) . . . . ?
Ir2 C13 C12 C19 121(2) . . . . ?
Ir2 C12 C11 C20 121(3) . . . . ?
Ir2 C12 C11 C15 -62.9(16) . . . . ?
Ir2 C11 C15 C14 -60.9(16) . . . . ?
Ir2 C11 C15 C16 123(3) . . . . ?
Ir3 C24 C25 C21 -64.1(17) . . . . ?
Ir3 C24 C25 C26 124(3) . . . . ?
Ir3 C24 C23 C28 -125(3) . . . . ?
Ir3 C24 C23 C22 63.8(16) . . . . ?
Ir3 C21 C25 C24 63.0(16) . . . . ?
Ir3 C21 C25 C26 -125(3) . . . . ?
Ir3 C21 C22 C23 -61.0(14) . . . . ?
Ir3 C21 C22 C29 130(2) . . . . ?
Ir3 C23 C22 C21 61.4(14) . . . . ?
Ir3 C23 C22 C29 -130(2) . . . . ?
Ir4 C33 C32 C31 62.8(15) . . . . ?
Ir4 C33 C32 C39 -120(2) . . . . ?
Ir4 C33 C34 C35 -61.2(16) . . . . ?
Ir4 C33 C34 C37 122(3) . . . . ?
Ir4 C35 C31 C32 -61.8(13) . . . . ?
Ir4 C35 C31 C40 126(2) . . . . ?
Ir4 C35 C34 C33 60.2(16) . . . . ?
Ir4 C35 C34 C37 -123(3) . . . . ?
Ir4 C32 C31 C35 62.9(13) . . . . ?
Ir4 C32 C31 C40 -126(2) . . . . ?
C14 C13 C12 Ir2 61.3(15) . . . . ?
C14 C13 C12 C11 -1(2) . . . . ?
C14 C13 C12 C19 -178(2) . . . . ?
C3 C4 C5 Ir1 61.1(14) . . . . ?
C3 C4 C5 C1 1(2) . . . . ?
C3 C4 C5 C6 -176(2) . . . . ?
C2 C3 C4 Ir1 62.6(14) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C3 C4 C7 -174(2) . . . . ?
C2 C1 C5 Ir1 -63.0(14) . . . . ?
C2 C1 C5 C4 -2(2) . . . . ?
C2 C1 C5 C6 175(2) . . . . ?
C4 C3 C2 Ir1 -63.4(14) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
C4 C3 C2 C9 177(2) . . . . ?
C13 C14 C15 Ir2 -62.2(17) . . . . ?
C13 C14 C15 C11 -2(3) . . . . ?
C13 C14 C15 C16 174(3) . . . . ?
C13 C12 C11 Ir2 62.2(15) . . . . ?
C13 C12 C11 C20 -177(2) . . . . ?
C13 C12 C11 C15 -1(3) . . . . ?
C5 C1 C2 Ir1 63.7(15) . . . . ?
C5 C1 C2 C3 2(2) . . . . ?
C5 C1 C2 C9 -177(2) . . . . ?
C12 C11 C15 Ir2 62.7(15) . . . . ?
C12 C11 C15 C14 2(3) . . . . ?
C12 C11 C15 C16 -174(2) . . . . ?
C24 C23 C22 Ir3 -63.6(16) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C24 C23 C22 C29 166(2) . . . . ?
C33 C32 C31 Ir4 -61.8(15) . . . . ?
C33 C32 C31 C35 1(2) . . . . ?
C33 C32 C31 C40 173(2) . . . . ?
C7 C4 C5 Ir1 -124(2) . . . . ?
C7 C4 C5 C1 175(2) . . . . ?
C7 C4 C5 C6 -1(4) . . . . ?
C36 C35 C31 Ir4 -126.2(19) . . . . ?
C36 C35 C31 C32 172.0(18) . . . . ?
C36 C35 C31 C40 0(3) . . . . ?
C36 C35 C34 Ir4 126.5(18) . . . . ?
C36 C35 C34 C33 -173.3(18) . . . . ?
C36 C35 C34 C37 4(4) . . . . ?
C18 C13 C12 Ir2 -123(2) . . . . ?
C18 C13 C12 C11 175(2) . . . . ?
C18 C13 C12 C19 -2(4) . . . . ?
C19 C12 C11 Ir2 -120(2) . . . . ?
C19 C12 C11 C20 1(4) . . . . ?
C19 C12 C11 C15 177(2) . . . . ?
C10 C1 C2 Ir1 -122(2) . . . . ?
C10 C1 C2 C3 176(2) . . . . ?
C10 C1 C2 C9 -3(4) . . . . ?
C10 C1 C5 Ir1 123(2) . . . . ?
C10 C1 C5 C4 -176(2) . . . . ?
C10 C1 C5 C6 1(4) . . . . ?
C27 C24 C25 Ir3 -120(2) . . . . ?
C27 C24 C25 C21 176(2) . . . . ?
C27 C24 C25 C26 3(4) . . . . ?
C27 C24 C23 Ir3 121(2) . . . . ?
C27 C24 C23 C28 -4(4) . . . . ?
C27 C24 C23 C22 -175(2) . . . . ?
C32 C33 C34 Ir4 62.8(16) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C32 C33 C34 C37 -176(2) . . . . ?
C31 C35 C34 Ir4 -61.0(13) . . . . ?
C31 C35 C34 C33 -1(2) . . . . ?
C31 C35 C34 C37 176(2) . . . . ?
C25 C24 C23 Ir3 -60.8(17) . . . . ?
C25 C24 C23 C28 174(2) . . . . ?
C25 C24 C23 C22 3(3) . . . . ?
C25 C21 C22 Ir3 61.6(16) . . . . ?
C25 C21 C22 C23 1(2) . . . . ?
C25 C21 C22 C29 -168(2) . . . . ?
C23 C24 C25 Ir3 61.5(17) . . . . ?
C23 C24 C25 C21 -3(3) . . . . ?
C23 C24 C25 C26 -175(2) . . . . ?
C8 C3 C2 Ir1 120(2) . . . . ?
C8 C3 C2 C1 -178.5(19) . . . . ?
C8 C3 C2 C9 0(3) . . . . ?
C8 C3 C4 Ir1 -121(2) . . . . ?
C8 C3 C4 C5 177(2) . . . . ?
C8 C3 C4 C7 3(4) . . . . ?
C28 C23 C22 Ir3 124(2) . . . . ?
C28 C23 C22 C21 -174(2) . . . . ?
C28 C23 C22 C29 -6(4) . . . . ?
C20 C11 C15 Ir2 -121(2) . . . . ?
C20 C11 C15 C14 178(2) . . . . ?
C20 C11 C15 C16 2(4) . . . . ?
C15 C14 C13 Ir2 63.8(19) . . . . ?
C15 C14 C13 C12 2(3) . . . . ?
C15 C14 C13 C18 -174(2) . . . . ?
C17 C14 C13 Ir2 -127(2) . . . . ?
C17 C14 C13 C12 172(2) . . . . ?
C17 C14 C13 C18 -4(4) . . . . ?
C17 C14 C15 Ir2 128(2) . . . . ?
C17 C14 C15 C11 -172(2) . . . . ?
C17 C14 C15 C16 4(4) . . . . ?
C34 C33 C32 Ir4 -64.6(16) . . . . ?
C34 C33 C32 C31 -2(3) . . . . ?
C34 C33 C32 C39 175(2) . . . . ?
C34 C35 C31 Ir4 61.6(15) . . . . ?
C34 C35 C31 C32 0(2) . . . . ?
C34 C35 C31 C40 -172(2) . . . . ?
C22 C21 C25 Ir3 -61.8(15) . . . . ?
C22 C21 C25 C24 1(3) . . . . ?
C22 C21 C25 C26 173(2) . . . . ?
C39 C32 C31 Ir4 121(2) . . . . ?
C39 C32 C31 C35 -176(2) . . . . ?
C39 C32 C31 C40 -4(4) . . . . ?
C30 C21 C25 Ir3 121(2) . . . . ?
C30 C21 C25 C24 -176(2) . . . . ?
C30 C21 C25 C26 -3(4) . . . . ?
C30 C21 C22 Ir3 -122(2) . . . . ?
C30 C21 C22 C23 177(2) . . . . ?
C30 C21 C22 C29 8(4) . . . . ?
C38 C33 C32 Ir4 121(2) . . . . ?
C38 C33 C32 C31 -176.5(18) . . . . ?
C38 C33 C32 C39 0(4) . . . . ?
C38 C33 C34 Ir4 -122(2) . . . . ?
C38 C33 C34 C35 176(2) . . . . ?
C38 C33 C34 C37 -1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.783(3)
2 0.217(3)

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

data_czy_i_146
_database_code_depnum_ccdc_archive 'CCDC 2204157'
loop_
_audit_author_name
_audit_author_address
'Christopher Ye'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_czy_i_146           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 22 Note
RESPONSE: Improper beamstop correction
;
_vrf_PLAT971_czy_i_146           
;
PROBLEM: Check Calcd Resid. Dens. 1.13Ang From Ir04 2.88 eA-3
RESPONSE: Possible minor unresolved twinning or disorder
;
# end Validation Reply Form
_audit_creation_date             2022-08-05
_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        {U[(μ2-H3)IrCp*]2[(μ3-H2)IrCp*]}2
_chemical_formula_moiety         'C60 H90 Ir6 U2'
_chemical_formula_sum            'C60 H90 Ir6 U2'
_chemical_formula_weight         2440.57
_chemical_melting_point          600
_chemical_oxdiff_formula         'U Ir3 C30 H54'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0833(2)
_cell_length_b                   15.2848(2)
_cell_length_c                   18.5723(3)
_cell_angle_alpha                93.8150(10)
_cell_angle_beta                 98.6070(10)
_cell_angle_gamma                93.3650(10)
_cell_volume                     3375.78(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35113
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.8150
_cell_measurement_theta_min      3.1380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Directly crystallized from a mixture of n-hexane solutions containing the starting materials.'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  45.00   0.50    5.00    --   -2.02  77.00  30.00  140
  2  ω    -15.00  75.00   0.50    5.00    --   -2.02  38.00 120.00  180
  3  ω    -71.00  17.00   0.50    5.00    --    2.33 -57.00 150.00  176
  4  ω    -13.00  75.00   0.50    5.00    --    2.33  57.00-150.00  176
  5  ω    -20.00  45.00   0.50    5.00    --    2.33  77.00  60.00  130
  6  ω    -11.00  82.00   0.50    5.00    --    2.33  19.00 -60.00  186
  7  ω    -12.00  31.00   0.50    5.00    --    2.33 -99.00 -90.00   86
  8  ω      2.00  74.00   0.50    5.00    --    2.33  19.00  30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027853000
_diffrn_orient_matrix_UB_12      0.0062698000
_diffrn_orient_matrix_UB_13      0.0384317000
_diffrn_orient_matrix_UB_21      0.0489788000
_diffrn_orient_matrix_UB_22      -0.0236958000
_diffrn_orient_matrix_UB_23      0.0048622000
_diffrn_orient_matrix_UB_31      0.0336927000
_diffrn_orient_matrix_UB_32      0.0396584000
_diffrn_orient_matrix_UB_33      0.0003048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12219
_reflns_number_total             13763
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_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         2.723
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         13763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.015
_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)+(0.0267P)²+2.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C01E(H01,H,
 HA), C01F(H1,HB,HC), C01G(H01J,H01K,H01L), C01H(H2,HD,HE), C01I(H01M,H01N,
 H01O), C01J(H01P,H01Q,H01R), C01L(H3,HF,HG), C01M(H4,HH,HI), C01O(H01S,H01T,
 H01U), C01Q(H5,HJ,HK), C01R(H6,HL,HM), C01T(H01V,H01W,H01X), C01U(H7,HN,HO),
 C01V(H01Y,HP,HQ), C01W(H01Z,HR,HS), C021(H02A,H02B,H02C), C023(H02D,H02E,H02F),
  C024(H02G,H02H,H02I), C025(H02J,H02K,H02L), C029(H02P,H02Q,H02R), C02C(H02S,
 H02T,H02U), C02E(H02M,H02N,H02O), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U01 U 0.52518(2) 0.42358(2) 0.07633(2) 0.01134(5) Uani 1 1 d . . . . .
U02 U 1.02044(2) 0.07027(2) 0.42235(2) 0.01224(5) Uani 1 1 d . . . . .
Ir03 Ir 0.36679(2) 0.41461(2) -0.05386(2) 0.01153(5) Uani 1 1 d . . . . .
Ir04 Ir 0.82510(2) -0.01028(2) 0.46498(2) 0.01306(5) Uani 1 1 d . . . . .
Ir05 Ir 0.67117(2) 0.27438(2) 0.07461(2) 0.01181(5) Uani 1 1 d . . . . .
Ir06 Ir 0.41935(2) 0.44330(2) 0.21047(2) 0.01351(5) Uani 1 1 d . . . . .
Ir07 Ir 1.07171(2) -0.00617(2) 0.27963(2) 0.01494(5) Uani 1 1 d . . . . .
Ir08 Ir 1.01217(2) 0.26328(2) 0.45093(2) 0.01365(5) Uani 1 1 d . . . . .
C009 C 0.6601(4) 0.0405(4) 0.4852(3) 0.0195(12) Uani 1 1 d . . . . .
C00A C 0.6562(4) -0.0495(4) 0.5025(3) 0.0197(12) Uani 1 1 d . . . . .
C00B C 0.2591(4) 0.4719(4) 0.2476(3) 0.0165(11) Uani 1 1 d . . . . .
C00C C 0.7030(5) 0.1426(4) 0.0282(3) 0.0188(11) Uani 1 1 d . . . . .
C00D C 0.3459(5) 0.5347(4) 0.2845(3) 0.0208(12) Uani 1 1 d . . . . .
C00E C 0.2889(4) 0.3863(4) 0.2694(3) 0.0180(11) Uani 1 1 d . . . . .
C00F C 1.0627(5) 0.3748(3) 0.5343(3) 0.0170(11) Uani 1 1 d . . . . .
C00G C 0.9057(5) 0.3772(4) 0.4453(3) 0.0214(12) Uani 1 1 d . . . . .
C00H C 0.7919(4) 0.1977(3) 0.1426(3) 0.0141(10) Uani 1 1 d . . . . .
C00J C 0.7019(5) 0.1386(4) 0.1043(3) 0.0192(12) Uani 1 1 d . . . . .
C00K C 0.1813(4) 0.3764(4) -0.0741(3) 0.0195(12) Uani 1 1 d . . . . .
C00L C 1.0888(5) 0.0100(4) 0.1630(3) 0.0205(12) Uani 1 1 d . . . . .
C00M C 0.2934(4) 0.3312(4) -0.1574(3) 0.0171(11) Uani 1 1 d . . . . .
C00N C 0.3071(4) 0.2746(4) -0.0978(3) 0.0193(12) Uani 1 1 d . . . . .
C00O C 0.2132(4) 0.3923(4) -0.1435(3) 0.0189(12) Uani 1 1 d . . . . .
C00P C 1.1001(5) 0.3965(3) 0.4677(3) 0.0163(11) Uani 1 1 d . . . . .
C00Q C 0.2362(4) 0.3011(4) -0.0473(3) 0.0190(12) Uani 1 1 d . . . . .
C00R C 1.0074(5) -0.0599(4) 0.1655(3) 0.0249(13) Uani 1 1 d . . . . .
C00S C 0.3931(5) 0.3981(4) 0.3187(3) 0.0207(12) Uani 1 1 d . . . . .
C00T C 0.6647(4) -0.1010(4) 0.4382(3) 0.0198(12) Uani 1 1 d . . . . .
C00U C 0.4263(5) 0.4901(4) 0.3279(3) 0.0227(13) Uani 1 1 d . . . . .
C00V C 0.8472(4) 0.2384(4) 0.0887(3) 0.0191(11) Uani 1 1 d . . . . .
C00W C 0.9420(5) 0.3625(4) 0.5206(3) 0.0222(12) Uani 1 1 d . . . . .
C00X C 1.0623(6) -0.1267(4) 0.2052(3) 0.0296(15) Uani 1 1 d . . . . .
C00Y C 1.1943(5) -0.0128(4) 0.2011(3) 0.0217(12) Uani 1 1 d . . . . .
C00Z C 1.0033(5) 0.3984(4) 0.4129(3) 0.0186(11) Uani 1 1 d . . . . .
C010 C 0.6707(5) -0.0442(4) 0.3799(3) 0.0211(12) Uani 1 1 d . . . . .
C012 C 0.3809(5) 0.1986(4) -0.0938(3) 0.0272(13) Uani 1 1 d . . . . .
H01A H 0.4532 0.2171 -0.1050 0.041 Uiso 1 1 calc R U . . .
H01B H 0.3473 0.1515 -0.1283 0.041 Uiso 1 1 calc R U . . .
H01C H 0.3892 0.1788 -0.0454 0.041 Uiso 1 1 calc R U . . .
C016 C 1.1772(6) -0.0970(4) 0.2270(3) 0.0306(15) Uani 1 1 d . . . . .
C017 C 0.1652(5) 0.4573(4) -0.1943(3) 0.0247(13) Uani 1 1 d . . . . .
H01D H 0.0993 0.4307 -0.2251 0.037 Uiso 1 1 calc R U . . .
H01E H 0.2198 0.4753 -0.2239 0.037 Uiso 1 1 calc R U . . .
H01F H 0.1456 0.5077 -0.1664 0.037 Uiso 1 1 calc R U . . .
C018 C 0.4498(5) 0.3267(5) 0.3589(4) 0.0341(16) Uani 1 1 d . . . . .
H01G H 0.4277 0.2709 0.3322 0.051 Uiso 1 1 calc R U . . .
H01H H 0.4282 0.3260 0.4066 0.051 Uiso 1 1 calc R U . . .
H01I H 0.5297 0.3376 0.3636 0.051 Uiso 1 1 calc R U . . .
C019 C 0.6643(4) 0.0433(4) 0.4087(3) 0.0192(12) Uani 1 1 d . . . . .
C01B C 0.7936(5) 0.2039(4) 0.0181(3) 0.0226(12) Uani 1 1 d . . . . .
C01E C 0.6383(5) -0.0805(5) 0.5746(3) 0.0378(18) Uani 1 1 d . . . . .
H01 H 0.6723 -0.1352 0.5814 0.057 Uiso 1 1 calc R U . . .
H H 0.5593 -0.0888 0.5760 0.057 Uiso 1 1 calc R U . . .
HA H 0.6719 -0.0374 0.6129 0.057 Uiso 1 1 calc R U . . .
C01F C 1.1356(6) 0.3707(4) 0.6064(3) 0.0283(14) Uani 1 1 d . . . . .
H1 H 1.2087 0.3545 0.5986 0.042 Uiso 1 1 calc R U . . .
HB H 1.1027 0.3277 0.6338 0.042 Uiso 1 1 calc R U . . .
HC H 1.1420 0.4272 0.6331 0.042 Uiso 1 1 calc R U . . .
C01G C 0.2216(5) 0.3006(4) 0.2488(4) 0.0304(14) Uani 1 1 d . . . . .
H01J H 0.1751 0.3033 0.2025 0.046 Uiso 1 1 calc R U . . .
H01K H 0.1753 0.2892 0.2853 0.046 Uiso 1 1 calc R U . . .
H01L H 0.2714 0.2543 0.2456 0.046 Uiso 1 1 calc R U . . .
C01H C 1.2196(5) 0.4214(4) 0.4591(3) 0.0249(13) Uani 1 1 d . . . . .
H2 H 1.2348 0.4837 0.4693 0.037 Uiso 1 1 calc R U . . .
HD H 1.2306 0.4052 0.4100 0.037 Uiso 1 1 calc R U . . .
HE H 1.2695 0.3912 0.4925 0.037 Uiso 1 1 calc R U . . .
C01I C 0.1559(5) 0.4933(5) 0.1978(3) 0.0295(14) Uani 1 1 d . . . . .
H01M H 0.1739 0.5422 0.1707 0.044 Uiso 1 1 calc R U . . .
H01N H 0.0988 0.5083 0.2264 0.044 Uiso 1 1 calc R U . . .
H01O H 0.1290 0.4432 0.1645 0.044 Uiso 1 1 calc R U . . .
C01J C 0.6321(6) 0.0831(4) -0.0313(3) 0.0317(15) Uani 1 1 d . . . . .
H01P H 0.5587 0.0720 -0.0185 0.048 Uiso 1 1 calc R U . . .
H01Q H 0.6666 0.0285 -0.0367 0.048 Uiso 1 1 calc R U . . .
H01R H 0.6259 0.1109 -0.0764 0.048 Uiso 1 1 calc R U . . .
C01L C 0.7861(5) 0.3763(5) 0.4086(4) 0.0325(15) Uani 1 1 d . . . . .
H3 H 0.7403 0.3355 0.4306 0.049 Uiso 1 1 calc R U . . .
HF H 0.7816 0.3588 0.3576 0.049 Uiso 1 1 calc R U . . .
HG H 0.7598 0.4341 0.4143 0.049 Uiso 1 1 calc R U . . .
C01M C 0.6486(5) 0.1188(5) 0.5356(4) 0.0343(15) Uani 1 1 d . . . . .
H4 H 0.6907 0.1122 0.5828 0.051 Uiso 1 1 calc R U . . .
HH H 0.5709 0.1233 0.5399 0.051 Uiso 1 1 calc R U . . .
HI H 0.6768 0.1709 0.5163 0.051 Uiso 1 1 calc R U . . .
C01O C 0.3471(5) 0.3228(4) -0.2259(3) 0.0268(13) Uani 1 1 d . . . . .
H01S H 0.3658 0.3803 -0.2403 0.040 Uiso 1 1 calc R U . . .
H01T H 0.2955 0.2908 -0.2643 0.040 Uiso 1 1 calc R U . . .
H01U H 0.4140 0.2918 -0.2164 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.8688(6) 0.3424(4) 0.5771(3) 0.0320(15) Uani 1 1 d . . . . .
H5 H 0.9065 0.3056 0.6114 0.048 Uiso 1 1 calc R U . . .
HJ H 0.7994 0.3126 0.5535 0.048 Uiso 1 1 calc R U . . .
HK H 0.8538 0.3963 0.6023 0.048 Uiso 1 1 calc R U . . .
C01R C 1.0047(5) 0.4259(4) 0.3372(3) 0.0241(13) Uani 1 1 d . . . . .
H6 H 0.9398 0.3992 0.3055 0.036 Uiso 1 1 calc R U . . .
HL H 1.0713 0.4075 0.3199 0.036 Uiso 1 1 calc R U . . .
HM H 1.0039 0.4887 0.3377 0.036 Uiso 1 1 calc R U . . .
C01T C 0.9467(5) 0.3032(4) 0.1052(4) 0.0294(14) Uani 1 1 d . . . . .
H01V H 0.9507 0.3301 0.1538 0.044 Uiso 1 1 calc R U . . .
H01W H 0.9397 0.3476 0.0709 0.044 Uiso 1 1 calc R U . . .
H01X H 1.0138 0.2736 0.1015 0.044 Uiso 1 1 calc R U . . .
C01U C 0.8885(6) -0.0636(6) 0.1292(4) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.8637 -0.0051 0.1278 0.075 Uiso 1 1 calc R U . . .
HN H 0.8424 -0.0980 0.1561 0.075 Uiso 1 1 calc R U . . .
HO H 0.8828 -0.0900 0.0803 0.075 Uiso 1 1 calc R U . . .
C01V C 0.0970(5) 0.4250(4) -0.0394(3) 0.0253(13) Uani 1 1 d . . . . .
H01Y H 0.1051 0.4861 -0.0481 0.038 Uiso 1 1 calc R U . . .
HP H 0.1089 0.4187 0.0122 0.038 Uiso 1 1 calc R U . . .
HQ H 0.0229 0.4014 -0.0601 0.038 Uiso 1 1 calc R U . . .
C01W C 0.2169(6) 0.2579(4) 0.0204(3) 0.0327(16) Uani 1 1 d . . . . .
H01Z H 0.2104 0.3021 0.0585 0.049 Uiso 1 1 calc R U . . .
HR H 0.2789 0.2235 0.0358 0.049 Uiso 1 1 calc R U . . .
HS H 0.1490 0.2204 0.0102 0.049 Uiso 1 1 calc R U . . .
C021 C 0.5247(5) 0.5333(5) 0.3802(3) 0.0331(16) Uani 1 1 d . . . . .
H02A H 0.5847 0.4946 0.3849 0.050 Uiso 1 1 calc R U . . .
H02B H 0.5024 0.5458 0.4271 0.050 Uiso 1 1 calc R U . . .
H02C H 0.5497 0.5871 0.3619 0.050 Uiso 1 1 calc R U . . .
C023 C 0.8269(5) 0.2085(4) 0.2236(3) 0.0281(14) Uani 1 1 d . . . . .
H02D H 0.7614 0.2071 0.2472 0.042 Uiso 1 1 calc R U . . .
H02E H 0.8694 0.2638 0.2367 0.042 Uiso 1 1 calc R U . . .
H02F H 0.8722 0.1616 0.2388 0.042 Uiso 1 1 calc R U . . .
C024 C 0.3437(6) 0.6326(4) 0.2816(4) 0.0317(15) Uani 1 1 d . . . . .
H02G H 0.4192 0.6585 0.2874 0.048 Uiso 1 1 calc R U . . .
H02H H 0.3069 0.6562 0.3203 0.048 Uiso 1 1 calc R U . . .
H02I H 0.3037 0.6458 0.2354 0.048 Uiso 1 1 calc R U . . .
C025 C 0.6240(5) 0.0798(4) 0.1390(3) 0.0285(14) Uani 1 1 d . . . . .
H02J H 0.6540 0.0233 0.1437 0.043 Uiso 1 1 calc R U . . .
H02K H 0.5517 0.0729 0.1091 0.043 Uiso 1 1 calc R U . . .
H02L H 0.6168 0.1056 0.1865 0.043 Uiso 1 1 calc R U . . .
C029 C 0.6606(6) -0.2007(4) 0.4296(4) 0.0354(16) Uani 1 1 d . . . . .
H02P H 0.7016 -0.2189 0.3914 0.053 Uiso 1 1 calc R U . . .
H02Q H 0.5840 -0.2238 0.4175 0.053 Uiso 1 1 calc R U . . .
H02R H 0.6937 -0.2224 0.4746 0.053 Uiso 1 1 calc R U . . .
C02C C 0.6579(5) 0.1225(4) 0.3655(4) 0.0336(15) Uani 1 1 d . . . . .
H02S H 0.6972 0.1138 0.3247 0.050 Uiso 1 1 calc R U . . .
H02T H 0.6915 0.1731 0.3960 0.050 Uiso 1 1 calc R U . . .
H02U H 0.5807 0.1313 0.3482 0.050 Uiso 1 1 calc R U . . .
C02E C 0.8292(6) 0.2221(5) -0.0528(3) 0.0363(16) Uani 1 1 d . . . . .
H02M H 0.7650 0.2161 -0.0905 0.054 Uiso 1 1 calc R U . . .
H02N H 0.8825 0.1812 -0.0641 0.054 Uiso 1 1 calc R U . . .
H02O H 0.8632 0.2809 -0.0496 0.054 Uiso 1 1 calc R U . . .
C1 C 1.0696(7) 0.0901(4) 0.1211(3) 0.0367(16) Uani 1 1 d . . . . .
H1A H 1.0900 0.0798 0.0734 0.055 Uiso 1 1 calc R U . . .
H1B H 1.1147 0.1396 0.1467 0.055 Uiso 1 1 calc R U . . .
H1C H 0.9918 0.1020 0.1165 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6718(6) -0.0756(5) 0.3001(3) 0.0377(17) Uani 1 1 d . . . . .
H2A H 0.5967 -0.0933 0.2769 0.057 Uiso 1 1 calc R U . . .
H2B H 0.7177 -0.1246 0.2980 0.057 Uiso 1 1 calc R U . . .
H2C H 0.7018 -0.0287 0.2753 0.057 Uiso 1 1 calc R U . . .
C3 C 1.3048(6) 0.0408(5) 0.2080(4) 0.0422(19) Uani 1 1 d . . . . .
H3A H 1.3531 0.0267 0.2510 0.063 Uiso 1 1 calc R U . . .
H3B H 1.2920 0.1022 0.2118 0.063 Uiso 1 1 calc R U . . .
H3C H 1.3395 0.0275 0.1658 0.063 Uiso 1 1 calc R U . . .
C4 C 1.2690(8) -0.1493(6) 0.2635(4) 0.054(2) Uani 1 1 d . . . . .
H4A H 1.2380 -0.1896 0.2940 0.081 Uiso 1 1 calc R U . . .
H4B H 1.3257 -0.1101 0.2928 0.081 Uiso 1 1 calc R U . . .
H4C H 1.3018 -0.1817 0.2269 0.081 Uiso 1 1 calc R U . . .
C5 C 1.0092(9) -0.2163(5) 0.2151(4) 0.063(3) Uani 1 1 d . . . . .
H5A H 1.0191 -0.2567 0.1751 0.095 Uiso 1 1 calc R U . . .
H5B H 0.9305 -0.2121 0.2163 0.095 Uiso 1 1 calc R U . . .
H5C H 1.0442 -0.2369 0.2601 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U01 U01 3.7945(4) 2_665 ?
U01 Ir03 2.8135(3) 2_665 ?
U01 Ir03 2.8406(3) . ?
U01 Ir05 2.9653(3) . ?
U01 Ir06 2.9718(3) . ?
U02 U02 3.7819(4) 2_756 ?
U02 Ir04 2.8392(3) . ?
U02 Ir04 2.8266(3) 2_756 ?
U02 Ir07 2.9899(3) . ?
U02 Ir08 2.9728(3) . ?
Ir03 U01 2.8136(3) 2_665 ?
Ir03 C00K 2.252(5) . ?
Ir03 C00M 2.266(5) . ?
Ir03 C00N 2.276(5) . ?
Ir03 C00O 2.293(5) . ?
Ir03 C00Q 2.298(5) . ?
Ir04 U02 2.8267(3) 2_756 ?
Ir04 C009 2.256(6) . ?
Ir04 C00A 2.312(5) . ?
Ir04 C00T 2.287(5) . ?
Ir04 C010 2.267(5) . ?
Ir04 C019 2.287(6) . ?
Ir05 C00C 2.216(6) . ?
Ir05 C00H 2.223(5) . ?
Ir05 C00J 2.221(6) . ?
Ir05 C00V 2.211(5) . ?
Ir05 C01B 2.225(6) . ?
Ir06 C00B 2.208(5) . ?
Ir06 C00D 2.210(6) . ?
Ir06 C00E 2.218(5) . ?
Ir06 C00S 2.228(5) . ?
Ir06 C00U 2.237(5) . ?
Ir07 C00L 2.235(5) . ?
Ir07 C00R 2.230(5) . ?
Ir07 C00X 2.215(6) . ?
Ir07 C00Y 2.231(5) . ?
Ir07 C016 2.216(7) . ?
Ir08 C00F 2.218(5) . ?
Ir08 C00G 2.224(6) . ?
Ir08 C00P 2.221(5) . ?
Ir08 C00W 2.216(6) . ?
Ir08 C00Z 2.230(6) . ?
C009 C00A 1.434(8) . ?
C009 C019 1.433(7) . ?
C009 C01M 1.494(8) . ?
C00A C00T 1.407(8) . ?
C00A C01E 1.492(7) . ?
C00B C00D 1.439(8) . ?
C00B C00E 1.444(8) . ?
C00B C01I 1.503(8) . ?
C00C C00J 1.421(7) . ?
C00C C01B 1.441(8) . ?
C00C C01J 1.507(7) . ?
C00D C00U 1.406(9) . ?
C00D C024 1.503(9) . ?
C00E C00S 1.436(8) . ?
C00E C01G 1.496(8) . ?
C00F C00P 1.430(7) . ?
C00F C00W 1.441(8) . ?
C00F C01F 1.496(7) . ?
C00G C00W 1.439(8) . ?
C00G C00Z 1.433(8) . ?
C00G C01L 1.501(8) . ?
C00H C00J 1.440(7) . ?
C00H C00V 1.439(7) . ?
C00H C023 1.496(7) . ?
C00J C025 1.507(7) . ?
C00K C00O 1.431(8) . ?
C00K C00Q 1.442(8) . ?
C00K C01V 1.491(8) . ?
C00L C00R 1.416(8) . ?
C00L C00Y 1.435(8) . ?
C00L C1 1.504(9) . ?
C00M C00N 1.447(8) . ?
C00M C00O 1.423(8) . ?
C00M C01O 1.513(8) . ?
C00N C00Q 1.417(8) . ?
C00N C012 1.504(8) . ?
C00O C017 1.497(8) . ?
C00P C00Z 1.434(7) . ?
C00P C01H 1.506(7) . ?
C00Q C01W 1.501(7) . ?
C00R C00X 1.436(9) . ?
C00R C01U 1.490(9) . ?
C00S C00U 1.433(8) . ?
C00S C018 1.504(8) . ?
C00T C010 1.439(7) . ?
C00T C029 1.519(8) . ?
C00U C021 1.506(8) . ?
C00V C01B 1.424(8) . ?
C00V C01T 1.493(8) . ?
C00W C01Q 1.504(8) . ?
C00X C016 1.425(10) . ?
C00X C5 1.512(9) . ?
C00Y C016 1.419(9) . ?
C00Y C3 1.508(8) . ?
C00Z C01R 1.496(7) . ?
C010 C019 1.417(8) . ?
C010 C2 1.531(8) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C016 C4 1.510(10) . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 C02C 1.494(8) . ?
C01B C02E 1.484(8) . ?
C01E H01 0.9600 . ?
C01E H 0.9600 . ?
C01E HA 0.9600 . ?
C01F H1 0.9600 . ?
C01F HB 0.9600 . ?
C01F HC 0.9600 . ?
C01G H01J 0.9600 . ?
C01G H01K 0.9600 . ?
C01G H01L 0.9600 . ?
C01H H2 0.9600 . ?
C01H HD 0.9600 . ?
C01H HE 0.9600 . ?
C01I H01M 0.9600 . ?
C01I H01N 0.9600 . ?
C01I H01O 0.9600 . ?
C01J H01P 0.9600 . ?
C01J H01Q 0.9600 . ?
C01J H01R 0.9600 . ?
C01L H3 0.9600 . ?
C01L HF 0.9600 . ?
C01L HG 0.9600 . ?
C01M H4 0.9600 . ?
C01M HH 0.9600 . ?
C01M HI 0.9600 . ?
C01O H01S 0.9600 . ?
C01O H01T 0.9600 . ?
C01O H01U 0.9600 . ?
C01Q H5 0.9600 . ?
C01Q HJ 0.9600 . ?
C01Q HK 0.9600 . ?
C01R H6 0.9600 . ?
C01R HL 0.9600 . ?
C01R HM 0.9600 . ?
C01T H01V 0.9600 . ?
C01T H01W 0.9600 . ?
C01T H01X 0.9600 . ?
C01U H7 0.9600 . ?
C01U HN 0.9600 . ?
C01U HO 0.9600 . ?
C01V H01Y 0.9600 . ?
C01V HP 0.9600 . ?
C01V HQ 0.9600 . ?
C01W H01Z 0.9600 . ?
C01W HR 0.9600 . ?
C01W HS 0.9600 . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C023 H02D 0.9600 . ?
C023 H02E 0.9600 . ?
C023 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C024 H02I 0.9600 . ?
C025 H02J 0.9600 . ?
C025 H02K 0.9600 . ?
C025 H02L 0.9600 . ?
C029 H02P 0.9600 . ?
C029 H02Q 0.9600 . ?
C029 H02R 0.9600 . ?
C02C H02S 0.9600 . ?
C02C H02T 0.9600 . ?
C02C H02U 0.9600 . ?
C02E H02M 0.9600 . ?
C02E H02N 0.9600 . ?
C02E H02O 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
Ir03 U01 U01 48.152(5) 2_665 2_665 ?
Ir03 U01 U01 47.547(6) . 2_665 ?
Ir03 U01 Ir03 95.699(7) 2_665 . ?
Ir03 U01 Ir05 113.651(8) 2_665 . ?
Ir03 U01 Ir05 110.617(8) . . ?
Ir03 U01 Ir06 109.342(8) 2_665 . ?
Ir03 U01 Ir06 112.809(8) . . ?
Ir05 U01 U01 124.128(9) . 2_665 ?
Ir05 U01 Ir06 113.473(8) . . ?
Ir06 U01 U01 122.399(10) . 2_665 ?
Ir04 U02 U02 48.268(6) 2_756 2_756 ?
Ir04 U02 U02 47.985(6) . 2_756 ?
Ir04 U02 Ir04 96.253(8) 2_756 . ?
Ir04 U02 Ir07 113.644(8) . . ?
Ir04 U02 Ir07 107.994(9) 2_756 . ?
Ir04 U02 Ir08 107.135(8) . . ?
Ir04 U02 Ir08 108.059(8) 2_756 . ?
Ir07 U02 U02 122.140(9) . 2_756 ?
Ir08 U02 U02 116.927(9) . 2_756 ?
Ir08 U02 Ir07 120.846(8) . . ?
U01 Ir03 U01 84.302(7) 2_665 . ?
C00K Ir03 U01 127.58(15) . 2_665 ?
C00K Ir03 U01 130.79(14) . . ?
C00K Ir03 C00M 61.2(2) . . ?
C00K Ir03 C00N 61.2(2) . . ?
C00K Ir03 C00O 36.70(19) . . ?
C00K Ir03 C00Q 36.9(2) . . ?
C00M Ir03 U01 145.05(15) . . ?
C00M Ir03 U01 114.85(13) . 2_665 ?
C00M Ir03 C00N 37.15(19) . . ?
C00M Ir03 C00O 36.4(2) . . ?
C00M Ir03 C00Q 61.09(19) . . ?
C00N Ir03 U01 113.27(14) . . ?
C00N Ir03 U01 148.14(14) . 2_665 ?
C00N Ir03 C00O 61.2(2) . . ?
C00N Ir03 C00Q 36.1(2) . . ?
C00O Ir03 U01 167.26(14) . . ?
C00O Ir03 U01 106.21(14) . 2_665 ?
C00O Ir03 C00Q 61.09(19) . . ?
C00Q Ir03 U01 107.30(13) . . ?
C00Q Ir03 U01 164.52(15) . 2_665 ?
U02 Ir04 U02 83.746(7) 2_756 . ?
C009 Ir04 U02 122.30(13) . 2_756 ?
C009 Ir04 U02 133.02(15) . . ?
C009 Ir04 C00A 36.6(2) . . ?
C009 Ir04 C00T 60.4(2) . . ?
C009 Ir04 C010 61.0(2) . . ?
C009 Ir04 C019 36.77(19) . . ?
C00A Ir04 U02 169.37(16) . . ?
C00A Ir04 U02 101.24(13) . 2_756 ?
C00T Ir04 U02 112.10(14) . 2_756 ?
C00T Ir04 U02 150.31(14) . . ?
C00T Ir04 C00A 35.6(2) . . ?
C00T Ir04 C019 60.60(19) . . ?
C010 Ir04 U02 146.67(15) . 2_756 ?
C010 Ir04 U02 119.25(14) . . ?
C010 Ir04 C00A 60.74(19) . . ?
C010 Ir04 C00T 36.83(19) . . ?
C010 Ir04 C019 36.3(2) . . ?
C019 Ir04 U02 159.03(14) . 2_756 ?
C019 Ir04 U02 112.20(13) . . ?
C019 Ir04 C00A 60.84(19) . . ?
C00C Ir05 U01 149.39(14) . . ?
C00C Ir05 C00H 62.81(19) . . ?
C00C Ir05 C00J 37.4(2) . . ?
C00C Ir05 C01B 37.9(2) . . ?
C00H Ir05 U01 144.79(13) . . ?
C00H Ir05 C01B 62.9(2) . . ?
C00J Ir05 U01 147.78(15) . . ?
C00J Ir05 C00H 37.81(18) . . ?
C00J Ir05 C01B 63.0(2) . . ?
C00V Ir05 U01 144.25(14) . . ?
C00V Ir05 C00C 63.0(2) . . ?
C00V Ir05 C00H 37.88(19) . . ?
C00V Ir05 C00J 63.2(2) . . ?
C00V Ir05 C01B 37.4(2) . . ?
C01B Ir05 U01 146.99(14) . . ?
C00B Ir06 U01 141.84(13) . . ?
C00B Ir06 C00D 38.0(2) . . ?
C00B Ir06 C00E 38.1(2) . . ?
C00B Ir06 C00S 63.2(2) . . ?
C00B Ir06 C00U 62.8(2) . . ?
C00D Ir06 U01 145.85(14) . . ?
C00D Ir06 C00E 63.1(2) . . ?
C00D Ir06 C00S 62.5(2) . . ?
C00D Ir06 C00U 36.8(2) . . ?
C00E Ir06 U01 144.40(14) . . ?
C00E Ir06 C00S 37.7(2) . . ?
C00E Ir06 C00U 62.7(2) . . ?
C00S Ir06 U01 149.99(16) . . ?
C00S Ir06 C00U 37.4(2) . . ?
C00U Ir06 U01 151.02(14) . . ?
C00L Ir07 U02 149.27(16) . . ?
C00R Ir07 U02 147.99(16) . . ?
C00R Ir07 C00L 37.0(2) . . ?
C00R Ir07 C00Y 62.5(2) . . ?
C00X Ir07 U02 145.46(15) . . ?
C00X Ir07 C00L 62.3(2) . . ?
C00X Ir07 C00R 37.7(2) . . ?
C00X Ir07 C00Y 62.4(2) . . ?
C00X Ir07 C016 37.5(2) . . ?
C00Y Ir07 U02 147.09(14) . . ?
C00Y Ir07 C00L 37.5(2) . . ?
C016 Ir07 U02 144.83(15) . . ?
C016 Ir07 C00L 62.4(2) . . ?
C016 Ir07 C00R 62.8(2) . . ?
C016 Ir07 C00Y 37.2(2) . . ?
C00F Ir08 U02 143.57(14) . . ?
C00F Ir08 C00G 63.2(2) . . ?
C00F Ir08 C00P 37.59(18) . . ?
C00F Ir08 C00Z 62.88(19) . . ?
C00G Ir08 U02 146.33(13) . . ?
C00G Ir08 C00Z 37.5(2) . . ?
C00P Ir08 U02 149.35(15) . . ?
C00P Ir08 C00G 63.0(2) . . ?
C00P Ir08 C00Z 37.60(19) . . ?
C00W Ir08 U02 141.84(14) . . ?
C00W Ir08 C00F 37.9(2) . . ?
C00W Ir08 C00G 37.8(2) . . ?
C00W Ir08 C00P 63.1(2) . . ?
C00W Ir08 C00Z 63.0(2) . . ?
C00Z Ir08 U02 151.43(13) . . ?
C00A C009 Ir04 73.9(3) . . ?
C00A C009 C01M 126.5(5) . . ?
C019 C009 Ir04 72.8(3) . . ?
C019 C009 C00A 108.6(5) . . ?
C019 C009 C01M 124.6(6) . . ?
C01M C009 Ir04 124.5(4) . . ?
C009 C00A Ir04 69.6(3) . . ?
C009 C00A C01E 125.0(6) . . ?
C00T C00A Ir04 71.2(3) . . ?
C00T C00A C009 107.1(5) . . ?
C00T C00A C01E 127.8(6) . . ?
C01E C00A Ir04 127.5(4) . . ?
C00D C00B Ir06 71.1(3) . . ?
C00D C00B C00E 107.0(5) . . ?
C00D C00B C01I 125.6(5) . . ?
C00E C00B Ir06 71.3(3) . . ?
C00E C00B C01I 127.4(5) . . ?
C01I C00B Ir06 124.1(4) . . ?
C00J C00C Ir05 71.5(3) . . ?
C00J C00C C01B 108.5(5) . . ?
C00J C00C C01J 125.3(5) . . ?
C01B C00C Ir05 71.4(3) . . ?
C01B C00C C01J 125.6(5) . . ?
C01J C00C Ir05 129.6(4) . . ?
C00B C00D Ir06 70.9(3) . . ?
C00B C00D C024 124.6(5) . . ?
C00U C00D Ir06 72.6(3) . . ?
C00U C00D C00B 109.0(5) . . ?
C00U C00D C024 126.2(5) . . ?
C024 C00D Ir06 126.8(4) . . ?
C00B C00E Ir06 70.6(3) . . ?
C00B C00E C01G 127.1(5) . . ?
C00S C00E Ir06 71.6(3) . . ?
C00S C00E C00B 107.7(5) . . ?
C00S C00E C01G 125.1(5) . . ?
C01G C00E Ir06 126.2(4) . . ?
C00P C00F Ir08 71.3(3) . . ?
C00P C00F C00W 108.0(5) . . ?
C00P C00F C01F 126.0(5) . . ?
C00W C00F Ir08 71.0(3) . . ?
C00W C00F C01F 125.9(5) . . ?
C01F C00F Ir08 125.9(4) . . ?
C00W C00G Ir08 70.8(3) . . ?
C00W C00G C01L 125.9(5) . . ?
C00Z C00G Ir08 71.4(3) . . ?
C00Z C00G C00W 107.9(5) . . ?
C00Z C00G C01L 126.1(5) . . ?
C01L C00G Ir08 126.4(4) . . ?
C00J C00H Ir05 71.0(3) . . ?
C00J C00H C023 125.8(5) . . ?
C00V C00H Ir05 70.6(3) . . ?
C00V C00H C00J 107.6(4) . . ?
C00V C00H C023 126.5(5) . . ?
C023 C00H Ir05 127.6(4) . . ?
C00C C00J Ir05 71.1(3) . . ?
C00C C00J C00H 107.9(4) . . ?
C00C C00J C025 126.2(5) . . ?
C00H C00J Ir05 71.2(3) . . ?
C00H C00J C025 125.8(5) . . ?
C025 C00J Ir05 125.5(4) . . ?
C00O C00K Ir03 73.2(3) . . ?
C00O C00K C00Q 108.6(5) . . ?
C00O C00K C01V 125.0(5) . . ?
C00Q C00K Ir03 73.3(3) . . ?
C00Q C00K C01V 126.2(5) . . ?
C01V C00K Ir03 123.9(4) . . ?
C00R C00L Ir07 71.3(3) . . ?
C00R C00L C00Y 108.4(5) . . ?
C00R C00L C1 125.3(6) . . ?
C00Y C00L Ir07 71.1(3) . . ?
C00Y C00L C1 126.1(5) . . ?
C1 C00L Ir07 127.9(4) . . ?
C00N C00M Ir03 71.8(3) . . ?
C00N C00M C01O 126.2(5) . . ?
C00O C00M Ir03 72.8(3) . . ?
C00O C00M C00N 108.2(5) . . ?
C00O C00M C01O 125.4(5) . . ?
C01O C00M Ir03 125.0(4) . . ?
C00M C00N Ir03 71.1(3) . . ?
C00M C00N C012 124.5(5) . . ?
C00Q C00N Ir03 72.8(3) . . ?
C00Q C00N C00M 108.2(5) . . ?
C00Q C00N C012 127.2(5) . . ?
C012 C00N Ir03 123.9(4) . . ?
C00K C00O Ir03 70.1(3) . . ?
C00K C00O C017 126.1(6) . . ?
C00M C00O Ir03 70.8(3) . . ?
C00M C00O C00K 107.5(5) . . ?
C00M C00O C017 126.3(5) . . ?
C017 C00O Ir03 127.5(4) . . ?
C00F C00P Ir08 71.1(3) . . ?
C00F C00P C00Z 108.2(5) . . ?
C00F C00P C01H 125.5(5) . . ?
C00Z C00P Ir08 71.5(3) . . ?
C00Z C00P C01H 126.1(5) . . ?
C01H C00P Ir08 127.5(4) . . ?
C00K C00Q Ir03 69.8(3) . . ?
C00K C00Q C01W 125.4(6) . . ?
C00N C00Q Ir03 71.1(3) . . ?
C00N C00Q C00K 107.4(5) . . ?
C00N C00Q C01W 127.1(6) . . ?
C01W C00Q Ir03 126.2(4) . . ?
C00L C00R Ir07 71.7(3) . . ?
C00L C00R C00X 107.6(5) . . ?
C00L C00R C01U 125.1(6) . . ?
C00X C00R Ir07 70.6(3) . . ?
C00X C00R C01U 127.2(6) . . ?
C01U C00R Ir07 125.8(4) . . ?
C00E C00S Ir06 70.8(3) . . ?
C00E C00S C018 125.3(6) . . ?
C00U C00S Ir06 71.6(3) . . ?
C00U C00S C00E 107.9(5) . . ?
C00U C00S C018 126.5(5) . . ?
C018 C00S Ir06 127.8(4) . . ?
C00A C00T Ir04 73.2(3) . . ?
C00A C00T C010 108.9(5) . . ?
C00A C00T C029 125.9(5) . . ?
C010 C00T Ir04 70.9(3) . . ?
C010 C00T C029 125.0(5) . . ?
C029 C00T Ir04 125.1(4) . . ?
C00D C00U Ir06 70.5(3) . . ?
C00D C00U C00S 108.4(5) . . ?
C00D C00U C021 125.2(6) . . ?
C00S C00U Ir06 71.0(3) . . ?
C00S C00U C021 126.1(6) . . ?
C021 C00U Ir06 128.4(4) . . ?
C00H C00V Ir05 71.5(3) . . ?
C00H C00V C01T 125.0(5) . . ?
C01B C00V Ir05 71.8(3) . . ?
C01B C00V C00H 108.4(4) . . ?
C01B C00V C01T 126.6(5) . . ?
C01T C00V Ir05 124.2(4) . . ?
C00F C00W Ir08 71.1(3) . . ?
C00F C00W C01Q 125.2(5) . . ?
C00G C00W Ir08 71.4(3) . . ?
C00G C00W C00F 107.7(5) . . ?
C00G C00W C01Q 127.0(5) . . ?
C01Q C00W Ir08 125.4(4) . . ?
C00R C00X Ir07 71.7(3) . . ?
C00R C00X C5 125.3(7) . . ?
C016 C00X Ir07 71.3(3) . . ?
C016 C00X C00R 108.0(5) . . ?
C016 C00X C5 126.4(7) . . ?
C5 C00X Ir07 127.3(4) . . ?
C00L C00Y Ir07 71.4(3) . . ?
C00L C00Y C3 126.0(6) . . ?
C016 C00Y Ir07 70.8(3) . . ?
C016 C00Y C00L 107.8(5) . . ?
C016 C00Y C3 126.2(6) . . ?
C3 C00Y Ir07 126.2(4) . . ?
C00G C00Z Ir08 71.0(3) . . ?
C00G C00Z C00P 108.1(5) . . ?
C00G C00Z C01R 126.3(5) . . ?
C00P C00Z Ir08 70.9(3) . . ?
C00P C00Z C01R 125.3(5) . . ?
C01R C00Z Ir08 128.0(4) . . ?
C00T C010 Ir04 72.3(3) . . ?
C00T C010 C2 124.8(6) . . ?
C019 C010 Ir04 72.6(3) . . ?
C019 C010 C00T 107.8(5) . . ?
C019 C010 C2 127.1(5) . . ?
C2 C010 Ir04 125.2(4) . . ?
C00N C012 H01A 109.5 . . ?
C00N C012 H01B 109.5 . . ?
C00N C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00X C016 Ir07 71.2(4) . . ?
C00X C016 C4 126.5(7) . . ?
C00Y C016 Ir07 72.0(4) . . ?
C00Y C016 C00X 108.2(6) . . ?
C00Y C016 C4 124.9(7) . . ?
C4 C016 Ir07 128.0(4) . . ?
C00O C017 H01D 109.5 . . ?
C00O C017 H01E 109.5 . . ?
C00O C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00S C018 H01G 109.5 . . ?
C00S C018 H01H 109.5 . . ?
C00S C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C009 C019 Ir04 70.4(3) . . ?
C009 C019 C02C 127.0(6) . . ?
C010 C019 Ir04 71.1(3) . . ?
C010 C019 C009 107.3(5) . . ?
C010 C019 C02C 125.6(5) . . ?
C02C C019 Ir04 125.9(4) . . ?
C00C C01B Ir05 70.7(3) . . ?
C00C C01B C02E 125.8(5) . . ?
C00V C01B Ir05 70.7(3) . . ?
C00V C01B C00C 107.6(5) . . ?
C00V C01B C02E 126.5(5) . . ?
C02E C01B Ir05 127.4(5) . . ?
C00A C01E H01 109.5 . . ?
C00A C01E H 109.5 . . ?
C00A C01E HA 109.5 . . ?
H01 C01E H 109.5 . . ?
H01 C01E HA 109.5 . . ?
H C01E HA 109.5 . . ?
C00F C01F H1 109.5 . . ?
C00F C01F HB 109.5 . . ?
C00F C01F HC 109.5 . . ?
H1 C01F HB 109.5 . . ?
H1 C01F HC 109.5 . . ?
HB C01F HC 109.5 . . ?
C00E C01G H01J 109.5 . . ?
C00E C01G H01K 109.5 . . ?
C00E C01G H01L 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C00P C01H H2 109.5 . . ?
C00P C01H HD 109.5 . . ?
C00P C01H HE 109.5 . . ?
H2 C01H HD 109.5 . . ?
H2 C01H HE 109.5 . . ?
HD C01H HE 109.5 . . ?
C00B C01I H01M 109.5 . . ?
C00B C01I H01N 109.5 . . ?
C00B C01I H01O 109.5 . . ?
H01M C01I H01N 109.5 . . ?
H01M C01I H01O 109.5 . . ?
H01N C01I H01O 109.5 . . ?
C00C C01J H01P 109.5 . . ?
C00C C01J H01Q 109.5 . . ?
C00C C01J H01R 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
H01P C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
C00G C01L H3 109.5 . . ?
C00G C01L HF 109.5 . . ?
C00G C01L HG 109.5 . . ?
H3 C01L HF 109.5 . . ?
H3 C01L HG 109.5 . . ?
HF C01L HG 109.5 . . ?
C009 C01M H4 109.5 . . ?
C009 C01M HH 109.5 . . ?
C009 C01M HI 109.5 . . ?
H4 C01M HH 109.5 . . ?
H4 C01M HI 109.5 . . ?
HH C01M HI 109.5 . . ?
C00M C01O H01S 109.5 . . ?
C00M C01O H01T 109.5 . . ?
C00M C01O H01U 109.5 . . ?
H01S C01O H01T 109.5 . . ?
H01S C01O H01U 109.5 . . ?
H01T C01O H01U 109.5 . . ?
C00W C01Q H5 109.5 . . ?
C00W C01Q HJ 109.5 . . ?
C00W C01Q HK 109.5 . . ?
H5 C01Q HJ 109.5 . . ?
H5 C01Q HK 109.5 . . ?
HJ C01Q HK 109.5 . . ?
C00Z C01R H6 109.5 . . ?
C00Z C01R HL 109.5 . . ?
C00Z C01R HM 109.5 . . ?
H6 C01R HL 109.5 . . ?
H6 C01R HM 109.5 . . ?
HL C01R HM 109.5 . . ?
C00V C01T H01V 109.5 . . ?
C00V C01T H01W 109.5 . . ?
C00V C01T H01X 109.5 . . ?
H01V C01T H01W 109.5 . . ?
H01V C01T H01X 109.5 . . ?
H01W C01T H01X 109.5 . . ?
C00R C01U H7 109.5 . . ?
C00R C01U HN 109.5 . . ?
C00R C01U HO 109.5 . . ?
H7 C01U HN 109.5 . . ?
H7 C01U HO 109.5 . . ?
HN C01U HO 109.5 . . ?
C00K C01V H01Y 109.5 . . ?
C00K C01V HP 109.5 . . ?
C00K C01V HQ 109.5 . . ?
H01Y C01V HP 109.5 . . ?
H01Y C01V HQ 109.5 . . ?
HP C01V HQ 109.5 . . ?
C00Q C01W H01Z 109.5 . . ?
C00Q C01W HR 109.5 . . ?
C00Q C01W HS 109.5 . . ?
H01Z C01W HR 109.5 . . ?
H01Z C01W HS 109.5 . . ?
HR C01W HS 109.5 . . ?
C00U C021 H02A 109.5 . . ?
C00U C021 H02B 109.5 . . ?
C00U C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C00H C023 H02D 109.5 . . ?
C00H C023 H02E 109.5 . . ?
C00H C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C00D C024 H02G 109.5 . . ?
C00D C024 H02H 109.5 . . ?
C00D C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C00J C025 H02J 109.5 . . ?
C00J C025 H02K 109.5 . . ?
C00J C025 H02L 109.5 . . ?
H02J C025 H02K 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
C00T C029 H02P 109.5 . . ?
C00T C029 H02Q 109.5 . . ?
C00T C029 H02R 109.5 . . ?
H02P C029 H02Q 109.5 . . ?
H02P C029 H02R 109.5 . . ?
H02Q C029 H02R 109.5 . . ?
C019 C02C H02S 109.5 . . ?
C019 C02C H02T 109.5 . . ?
C019 C02C H02U 109.5 . . ?
H02S C02C H02T 109.5 . . ?
H02S C02C H02U 109.5 . . ?
H02T C02C H02U 109.5 . . ?
C01B C02E H02M 109.5 . . ?
C01B C02E H02N 109.5 . . ?
C01B C02E H02O 109.5 . . ?
H02M C02E H02N 109.5 . . ?
H02M C02E H02O 109.5 . . ?
H02N C02E H02O 109.5 . . ?
C00L C1 H1A 109.5 . . ?
C00L C1 H1B 109.5 . . ?
C00L C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C010 C2 H2A 109.5 . . ?
C010 C2 H2B 109.5 . . ?
C010 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00Y C3 H3A 109.5 . . ?
C00Y C3 H3B 109.5 . . ?
C00Y C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C016 C4 H4A 109.5 . . ?
C016 C4 H4B 109.5 . . ?
C016 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00X C5 H5A 109.5 . . ?
C00X C5 H5B 109.5 . . ?
C00X C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Ir03 C00K C00O C00M 61.3(3) . . . . ?
Ir03 C00K C00O C017 -122.4(5) . . . . ?
Ir03 C00K C00Q C00N -61.5(3) . . . . ?
Ir03 C00K C00Q C01W 120.7(5) . . . . ?
Ir03 C00M C00N C00Q 63.8(3) . . . . ?
Ir03 C00M C00N C012 -118.7(5) . . . . ?
Ir03 C00M C00O C00K -60.8(3) . . . . ?
Ir03 C00M C00O C017 122.9(5) . . . . ?
Ir03 C00N C00Q C00K 60.6(3) . . . . ?
Ir03 C00N C00Q C01W -121.5(5) . . . . ?
Ir04 C009 C00A C00T -61.7(4) . . . . ?
Ir04 C009 C00A C01E 122.2(5) . . . . ?
Ir04 C009 C019 C010 61.9(4) . . . . ?
Ir04 C009 C019 C02C -120.8(6) . . . . ?
Ir04 C00A C00T C010 -62.2(4) . . . . ?
Ir04 C00A C00T C029 121.5(6) . . . . ?
Ir04 C00T C010 C019 -64.4(4) . . . . ?
Ir04 C00T C010 C2 121.0(6) . . . . ?
Ir04 C010 C019 C009 -61.4(4) . . . . ?
Ir04 C010 C019 C02C 121.2(6) . . . . ?
Ir05 C00C C00J C00H -62.0(4) . . . . ?
Ir05 C00C C00J C025 120.7(6) . . . . ?
Ir05 C00C C01B C00V 61.5(4) . . . . ?
Ir05 C00C C01B C02E -122.7(7) . . . . ?
Ir05 C00H C00J C00C 62.0(4) . . . . ?
Ir05 C00H C00J C025 -120.7(6) . . . . ?
Ir05 C00H C00V C01B -62.8(4) . . . . ?
Ir05 C00H C00V C01T 119.4(6) . . . . ?
Ir05 C00V C01B C00C -61.5(4) . . . . ?
Ir05 C00V C01B C02E 122.8(7) . . . . ?
Ir06 C00B C00D C00U -63.0(4) . . . . ?
Ir06 C00B C00D C024 122.1(5) . . . . ?
Ir06 C00B C00E C00S 62.3(4) . . . . ?
Ir06 C00B C00E C01G -121.2(6) . . . . ?
Ir06 C00D C00U C00S -61.2(4) . . . . ?
Ir06 C00D C00U C021 123.9(5) . . . . ?
Ir06 C00E C00S C00U 62.4(4) . . . . ?
Ir06 C00E C00S C018 -123.3(6) . . . . ?
Ir06 C00S C00U C00D 60.9(4) . . . . ?
Ir06 C00S C00U C021 -124.2(6) . . . . ?
Ir07 C00L C00R C00X -61.8(4) . . . . ?
Ir07 C00L C00R C01U 121.3(6) . . . . ?
Ir07 C00L C00Y C016 61.9(4) . . . . ?
Ir07 C00L C00Y C3 -121.7(6) . . . . ?
Ir07 C00R C00X C016 -62.4(4) . . . . ?
Ir07 C00R C00X C5 123.2(6) . . . . ?
Ir07 C00X C016 C00Y -62.9(4) . . . . ?
Ir07 C00X C016 C4 123.8(6) . . . . ?
Ir07 C00Y C016 C00X 62.4(4) . . . . ?
Ir07 C00Y C016 C4 -124.2(6) . . . . ?
Ir08 C00F C00P C00Z 62.3(4) . . . . ?
Ir08 C00F C00P C01H -123.1(6) . . . . ?
Ir08 C00F C00W C00G -62.4(4) . . . . ?
Ir08 C00F C00W C01Q 120.5(6) . . . . ?
Ir08 C00G C00W C00F 62.2(4) . . . . ?
Ir08 C00G C00W C01Q -120.7(6) . . . . ?
Ir08 C00G C00Z C00P -61.5(4) . . . . ?
Ir08 C00G C00Z C01R 123.7(5) . . . . ?
Ir08 C00P C00Z C00G 61.6(4) . . . . ?
Ir08 C00P C00Z C01R -123.6(6) . . . . ?
C009 C00A C00T Ir04 60.6(3) . . . . ?
C009 C00A C00T C010 -1.6(6) . . . . ?
C009 C00A C00T C029 -177.9(5) . . . . ?
C00A C009 C019 Ir04 -65.7(4) . . . . ?
C00A C009 C019 C010 -3.8(6) . . . . ?
C00A C009 C019 C02C 173.5(5) . . . . ?
C00A C00T C010 Ir04 63.7(4) . . . . ?
C00A C00T C010 C019 -0.7(6) . . . . ?
C00A C00T C010 C2 -175.3(5) . . . . ?
C00B C00D C00U Ir06 61.9(4) . . . . ?
C00B C00D C00U C00S 0.8(6) . . . . ?
C00B C00D C00U C021 -174.2(5) . . . . ?
C00B C00E C00S Ir06 -61.7(4) . . . . ?
C00B C00E C00S C00U 0.7(6) . . . . ?
C00B C00E C00S C018 175.0(5) . . . . ?
C00D C00B C00E Ir06 -62.5(3) . . . . ?
C00D C00B C00E C00S -0.3(6) . . . . ?
C00D C00B C00E C01G 176.2(5) . . . . ?
C00E C00B C00D Ir06 62.7(4) . . . . ?
C00E C00B C00D C00U -0.3(6) . . . . ?
C00E C00B C00D C024 -175.2(5) . . . . ?
C00E C00S C00U Ir06 -61.8(4) . . . . ?
C00E C00S C00U C00D -0.9(6) . . . . ?
C00E C00S C00U C021 173.9(5) . . . . ?
C00F C00P C00Z Ir08 -62.0(4) . . . . ?
C00F C00P C00Z C00G -0.4(6) . . . . ?
C00F C00P C00Z C01R 174.4(5) . . . . ?
C00H C00V C01B Ir05 62.6(4) . . . . ?
C00H C00V C01B C00C 1.1(7) . . . . ?
C00H C00V C01B C02E -174.7(6) . . . . ?
C00J C00C C01B Ir05 -62.2(4) . . . . ?
C00J C00C C01B C00V -0.8(7) . . . . ?
C00J C00C C01B C02E 175.0(6) . . . . ?
C00J C00H C00V Ir05 61.7(4) . . . . ?
C00J C00H C00V C01B -1.0(6) . . . . ?
C00J C00H C00V C01T -178.9(5) . . . . ?
C00L C00R C00X Ir07 62.6(4) . . . . ?
C00L C00R C00X C016 0.2(7) . . . . ?
C00L C00R C00X C5 -174.2(6) . . . . ?
C00L C00Y C016 Ir07 -62.3(4) . . . . ?
C00L C00Y C016 C00X 0.1(6) . . . . ?
C00L C00Y C016 C4 173.6(5) . . . . ?
C00M C00N C00Q Ir03 -62.7(3) . . . . ?
C00M C00N C00Q C00K -2.0(5) . . . . ?
C00M C00N C00Q C01W 175.8(5) . . . . ?
C00N C00M C00O Ir03 63.5(3) . . . . ?
C00N C00M C00O C00K 2.7(5) . . . . ?
C00N C00M C00O C017 -173.6(5) . . . . ?
C00O C00K C00Q Ir03 65.2(3) . . . . ?
C00O C00K C00Q C00N 3.7(5) . . . . ?
C00O C00K C00Q C01W -174.1(5) . . . . ?
C00O C00M C00N Ir03 -64.2(3) . . . . ?
C00O C00M C00N C00Q -0.4(5) . . . . ?
C00O C00M C00N C012 177.2(5) . . . . ?
C00P C00F C00W Ir08 62.1(4) . . . . ?
C00P C00F C00W C00G -0.3(6) . . . . ?
C00P C00F C00W C01Q -177.4(5) . . . . ?
C00Q C00K C00O Ir03 -65.2(3) . . . . ?
C00Q C00K C00O C00M -3.9(5) . . . . ?
C00Q C00K C00O C017 172.3(5) . . . . ?
C00R C00L C00Y Ir07 -61.9(4) . . . . ?
C00R C00L C00Y C016 0.0(6) . . . . ?
C00R C00L C00Y C3 176.4(5) . . . . ?
C00R C00X C016 Ir07 62.7(4) . . . . ?
C00R C00X C016 C00Y -0.2(7) . . . . ?
C00R C00X C016 C4 -173.5(6) . . . . ?
C00T C010 C019 Ir04 64.2(4) . . . . ?
C00T C010 C019 C009 2.8(6) . . . . ?
C00T C010 C019 C02C -174.6(5) . . . . ?
C00V C00H C00J Ir05 -61.5(4) . . . . ?
C00V C00H C00J C00C 0.5(6) . . . . ?
C00V C00H C00J C025 177.8(6) . . . . ?
C00W C00F C00P Ir08 -61.8(4) . . . . ?
C00W C00F C00P C00Z 0.4(6) . . . . ?
C00W C00F C00P C01H 175.1(5) . . . . ?
C00W C00G C00Z Ir08 61.7(4) . . . . ?
C00W C00G C00Z C00P 0.2(6) . . . . ?
C00W C00G C00Z C01R -174.5(5) . . . . ?
C00Y C00L C00R Ir07 61.7(4) . . . . ?
C00Y C00L C00R C00X -0.1(6) . . . . ?
C00Y C00L C00R C01U -176.9(6) . . . . ?
C00Z C00G C00W Ir08 -62.2(4) . . . . ?
C00Z C00G C00W C00F 0.0(6) . . . . ?
C00Z C00G C00W C01Q 177.1(6) . . . . ?
C012 C00N C00Q Ir03 119.9(5) . . . . ?
C012 C00N C00Q C00K -179.5(5) . . . . ?
C012 C00N C00Q C01W -1.7(8) . . . . ?
C018 C00S C00U Ir06 124.0(6) . . . . ?
C018 C00S C00U C00D -175.1(5) . . . . ?
C018 C00S C00U C021 -0.3(9) . . . . ?
C019 C009 C00A Ir04 65.0(4) . . . . ?
C019 C009 C00A C00T 3.4(6) . . . . ?
C019 C009 C00A C01E -172.8(5) . . . . ?
C01B C00C C00J Ir05 62.2(4) . . . . ?
C01B C00C C00J C00H 0.1(7) . . . . ?
C01B C00C C00J C025 -177.2(6) . . . . ?
C01E C00A C00T Ir04 -123.4(6) . . . . ?
C01E C00A C00T C010 174.4(5) . . . . ?
C01E C00A C00T C029 -1.9(9) . . . . ?
C01F C00F C00P Ir08 121.3(6) . . . . ?
C01F C00F C00P C00Z -176.4(5) . . . . ?
C01F C00F C00P C01H -1.7(9) . . . . ?
C01F C00F C00W Ir08 -121.1(6) . . . . ?
C01F C00F C00W C00G 176.5(5) . . . . ?
C01F C00F C00W C01Q -0.6(9) . . . . ?
C01G C00E C00S Ir06 121.7(5) . . . . ?
C01G C00E C00S C00U -175.9(5) . . . . ?
C01G C00E C00S C018 -1.6(9) . . . . ?
C01H C00P C00Z Ir08 123.4(6) . . . . ?
C01H C00P C00Z C00G -175.0(5) . . . . ?
C01H C00P C00Z C01R -0.2(9) . . . . ?
C01I C00B C00D Ir06 -119.0(5) . . . . ?
C01I C00B C00D C00U 178.0(5) . . . . ?
C01I C00B C00D C024 3.1(8) . . . . ?
C01I C00B C00E Ir06 119.2(5) . . . . ?
C01I C00B C00E C00S -178.5(5) . . . . ?
C01I C00B C00E C01G -2.0(9) . . . . ?
C01J C00C C00J Ir05 -125.9(6) . . . . ?
C01J C00C C00J C00H 172.1(6) . . . . ?
C01J C00C C00J C025 -5.2(10) . . . . ?
C01J C00C C01B Ir05 125.8(6) . . . . ?
C01J C00C C01B C00V -172.7(6) . . . . ?
C01J C00C C01B C02E 3.1(10) . . . . ?
C01L C00G C00W Ir08 121.5(6) . . . . ?
C01L C00G C00W C00F -176.3(6) . . . . ?
C01L C00G C00W C01Q 0.8(10) . . . . ?
C01L C00G C00Z Ir08 -122.0(6) . . . . ?
C01L C00G C00Z C00P 176.6(6) . . . . ?
C01L C00G C00Z C01R 1.8(9) . . . . ?
C01M C009 C00A Ir04 -121.3(6) . . . . ?
C01M C009 C00A C00T 177.0(5) . . . . ?
C01M C009 C00A C01E 0.9(9) . . . . ?
C01M C009 C019 Ir04 120.5(5) . . . . ?
C01M C009 C019 C010 -177.6(5) . . . . ?
C01M C009 C019 C02C -0.3(9) . . . . ?
C01O C00M C00N Ir03 120.5(5) . . . . ?
C01O C00M C00N C00Q -175.7(5) . . . . ?
C01O C00M C00N C012 1.9(8) . . . . ?
C01O C00M C00O Ir03 -121.2(5) . . . . ?
C01O C00M C00O C00K 178.0(5) . . . . ?
C01O C00M C00O C017 1.7(8) . . . . ?
C01T C00V C01B Ir05 -119.6(6) . . . . ?
C01T C00V C01B C00C 178.9(6) . . . . ?
C01T C00V C01B C02E 3.2(10) . . . . ?
C01U C00R C00X Ir07 -120.7(6) . . . . ?
C01U C00R C00X C016 176.9(6) . . . . ?
C01U C00R C00X C5 2.5(10) . . . . ?
C01V C00K C00O Ir03 119.9(5) . . . . ?
C01V C00K C00O C00M -178.8(5) . . . . ?
C01V C00K C00O C017 -2.5(8) . . . . ?
C01V C00K C00Q Ir03 -120.1(5) . . . . ?
C01V C00K C00Q C00N 178.5(5) . . . . ?
C01V C00K C00Q C01W 0.6(8) . . . . ?
C023 C00H C00J Ir05 123.2(6) . . . . ?
C023 C00H C00J C00C -174.7(6) . . . . ?
C023 C00H C00J C025 2.6(10) . . . . ?
C023 C00H C00V Ir05 -123.0(6) . . . . ?
C023 C00H C00V C01B 174.2(6) . . . . ?
C023 C00H C00V C01T -3.7(9) . . . . ?
C024 C00D C00U Ir06 -123.3(6) . . . . ?
C024 C00D C00U C00S 175.6(5) . . . . ?
C024 C00D C00U C021 0.6(9) . . . . ?
C029 C00T C010 Ir04 -120.0(6) . . . . ?
C029 C00T C010 C019 175.6(5) . . . . ?
C029 C00T C010 C2 1.1(9) . . . . ?
C1 C00L C00R Ir07 -123.7(6) . . . . ?
C1 C00L C00R C00X 174.5(5) . . . . ?
C1 C00L C00R C01U -2.4(9) . . . . ?
C1 C00L C00Y Ir07 123.6(6) . . . . ?
C1 C00L C00Y C016 -174.5(5) . . . . ?
C1 C00L C00Y C3 1.9(9) . . . . ?
C2 C010 C019 Ir04 -121.4(6) . . . . ?
C2 C010 C019 C009 177.2(5) . . . . ?
C2 C010 C019 C02C -0.2(9) . . . . ?
C3 C00Y C016 Ir07 121.3(6) . . . . ?
C3 C00Y C016 C00X -176.3(5) . . . . ?
C3 C00Y C016 C4 -2.9(9) . . . . ?
C5 C00X C016 Ir07 -123.0(6) . . . . ?
C5 C00X C016 C00Y 174.1(6) . . . . ?
C5 C00X C016 C4 0.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.064
_oxdiff_exptl_absorpt_empirical_full_min 0.418
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
