# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1869888'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H39 Ir O2 Si'
_chemical_formula_sum            'C25 H39 Ir O2 Si'
_chemical_formula_weight         591.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.70304(11)
_cell_length_b                   11.49824(16)
_cell_length_c                   26.9058(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2383.08(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    30914
_cell_measurement_theta_min      2.8770
_cell_measurement_theta_max      32.5960

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.829
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    5.671
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -38 0.0821
-11 0 2 0.4189
-1 -11 -27 0.0649
1 11 28 0.0973
-1 11 28 0.1047
0 9 -31 0.0784
0 -9 31 0.0784
0 16 11 0.0801
0 -16 -11 0.0712
11 -2 7 0.3843
10 4 -16 0.3831

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  93.00   1.00    3.00    --   19.91  57.00  60.00   67
  2  ω     39.00  90.00   1.00    3.00    --   19.91  38.00-120.00   51
  3  ω     -8.00  85.00   1.00    3.00    --   19.91  57.00-180.00   93
  4  ω    -13.00  95.00   1.00    3.00    --   19.91  77.00 -30.00  108
  5  ω    -20.00  61.00   1.00    3.00    --   19.91 -99.00-150.00   81
  6  ω    -46.00  44.00   1.00    3.00    --   19.91 -38.00  60.00   90
  7  ω    -53.00  53.00   1.00    3.00    --  -20.22  77.00 -90.00  106
  8  ω    -96.00 -57.00   1.00    3.00    --  -20.22 154.00  -7.16   39
  9  ω     38.00 107.00   1.00    3.00    --   19.91-178.00  90.00   69
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            51991
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         32.981
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8448
_reflns_number_gt                8176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.53523(2) 0.48712(2) 0.33797(2) 0.00959(3) Uani 1 1 d . . . . .
Si1 Si 0.30987(13) 0.70418(8) 0.41784(3) 0.01438(18) Uani 1 1 d . . . . .
O1 O -0.0003(3) 0.22755(17) 0.41277(8) 0.0157(5) Uani 1 1 d . . . . .
O2 O 0.2226(3) 0.09615(18) 0.39911(9) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.4217(4) 0.5613(3) 0.40900(11) 0.0109(6) Uani 1 1 d . . . . .
C2 C 0.3509(4) 0.4470(2) 0.40128(11) 0.0098(6) Uani 1 1 d . . . . .
C3 C 0.1605(4) 0.4113(3) 0.39888(11) 0.0114(6) Uani 1 1 d . . . . .
H3 H 0.094120 0.459755 0.423210 0.014 Uiso 1 1 calc R U . . .
C4 C 0.1621(4) 0.2869(3) 0.41740(12) 0.0118(6) Uani 1 1 d . . . . .
H4 H 0.199551 0.285770 0.452987 0.014 Uiso 1 1 calc R U . . .
C5 C 0.0385(4) 0.1049(2) 0.40804(11) 0.0139(5) Uani 1 1 d . . . . .
C6 C 0.2825(4) 0.2105(2) 0.38725(12) 0.0120(6) Uani 1 1 d . . . . .
H6 H 0.263076 0.225689 0.351074 0.014 Uiso 1 1 calc R U . . .
C7 C 0.4723(4) 0.2331(2) 0.39976(10) 0.0117(5) Uani 1 1 d . . . . .
H7 H 0.546189 0.201586 0.372317 0.014 Uiso 1 1 calc R U . . .
C8 C 0.4922(4) 0.3641(2) 0.40123(10) 0.0103(6) Uani 1 1 d . . . . .
C9 C 0.6500(4) 0.4258(3) 0.41126(12) 0.0117(6) Uani 1 1 d . . . . .
H9 H 0.762272 0.392596 0.414604 0.014 Uiso 1 1 calc R U . . .
C10 C 0.6079(4) 0.5455(3) 0.41530(11) 0.0120(6) Uani 1 1 d . . . . .
H10 H 0.688929 0.606204 0.421222 0.014 Uiso 1 1 calc R U . . .
C11 C 0.4586(5) 0.8235(2) 0.39885(12) 0.0213(7) Uani 1 1 d . . . . .
H11A H 0.566883 0.818006 0.417824 0.032 Uiso 1 1 calc R U . . .
H11B H 0.403261 0.898714 0.405424 0.032 Uiso 1 1 calc R U . . .
H11C H 0.484077 0.816783 0.363276 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2576(5) 0.7168(3) 0.48560(13) 0.0228(7) Uani 1 1 d . . . . .
H12A H 0.175009 0.655731 0.494922 0.034 Uiso 1 1 calc R U . . .
H12B H 0.206169 0.793192 0.492222 0.034 Uiso 1 1 calc R U . . .
H12C H 0.364213 0.708039 0.505113 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1014(4) 0.7177(3) 0.38233(13) 0.0239(7) Uani 1 1 d . . . . .
H13A H 0.125638 0.714363 0.346606 0.036 Uiso 1 1 calc R U . . .
H13B H 0.045959 0.792083 0.390358 0.036 Uiso 1 1 calc R U . . .
H13C H 0.023634 0.653733 0.391479 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0774(4) 0.4259(3) 0.34772(10) 0.0149(6) Uani 1 1 d . . . . .
H14A H 0.100290 0.504581 0.335298 0.022 Uiso 1 1 calc R U . . .
H14B H -0.048175 0.413804 0.350337 0.022 Uiso 1 1 calc R U . . .
H14C H 0.126822 0.368788 0.324693 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0635(4) 0.0596(3) 0.36434(12) 0.0204(7) Uani 1 1 d . . . . .
H15A H -0.187840 0.070296 0.370547 0.031 Uiso 1 1 calc R U . . .
H15B H -0.038766 -0.023297 0.359755 0.031 Uiso 1 1 calc R U . . .
H15C H -0.030208 0.102373 0.334309 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0012(4) 0.0423(3) 0.45614(11) 0.0206(7) Uani 1 1 d . . . . .
H16A H 0.067257 0.078699 0.483120 0.031 Uiso 1 1 calc R U . . .
H16B H 0.035411 -0.039431 0.453019 0.031 Uiso 1 1 calc R U . . .
H16C H -0.123132 0.047093 0.463518 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5302(5) 0.1780(2) 0.44886(11) 0.0170(6) Uani 1 1 d . . . . .
H17A H 0.651824 0.198012 0.455271 0.026 Uiso 1 1 calc R U . . .
H17B H 0.518188 0.093327 0.446755 0.026 Uiso 1 1 calc R U . . .
H17C H 0.457598 0.207541 0.475987 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4683(5) 0.6149(3) 0.28466(11) 0.0147(6) Uani 1 1 d . . . . .
H18 H 0.396775 0.680292 0.298175 0.018 Uiso 1 1 calc R U . . .
C19 C 0.6501(4) 0.6226(3) 0.29648(12) 0.0148(6) Uani 1 1 d . . . . .
H19 H 0.681296 0.692414 0.316785 0.018 Uiso 1 1 calc R U . . .
C20 C 0.7923(4) 0.5838(3) 0.26114(13) 0.0199(7) Uani 1 1 d . . . . .
H20A H 0.906324 0.591561 0.277805 0.024 Uiso 1 1 calc R U . . .
H20B H 0.792673 0.635114 0.231580 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7669(4) 0.4566(3) 0.24437(12) 0.0195(7) Uani 1 1 d . . . . .
H21A H 0.708909 0.455452 0.211537 0.023 Uiso 1 1 calc R U . . .
H21B H 0.881718 0.418892 0.240714 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6575(4) 0.3879(3) 0.28174(12) 0.0156(7) Uani 1 1 d . . . . .
H22 H 0.715141 0.315690 0.294232 0.019 Uiso 1 1 calc R U . . .
C23 C 0.4729(5) 0.3786(3) 0.27753(11) 0.0143(6) Uani 1 1 d . . . . .
H23 H 0.425981 0.300899 0.287492 0.017 Uiso 1 1 calc R U . . .
C24 C 0.3674(4) 0.4389(3) 0.23713(12) 0.0167(7) Uani 1 1 d . . . . .
H24A H 0.394074 0.402741 0.204622 0.020 Uiso 1 1 calc R U . . .
H24B H 0.242197 0.427392 0.243838 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4058(5) 0.5687(3) 0.23442(12) 0.0195(7) Uani 1 1 d . . . . .
H25A H 0.299465 0.610854 0.224309 0.023 Uiso 1 1 calc R U . . .
H25B H 0.496071 0.582994 0.208959 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C23 2.105(3) . ?
Ir1 C19 2.111(3) . ?
Ir1 C22 2.116(3) . ?
Ir1 C18 2.117(3) . ?
Ir1 C8 2.238(3) . ?
Ir1 C10 2.257(3) . ?
Ir1 C2 2.265(3) . ?
Ir1 C1 2.268(3) . ?
Ir1 C9 2.273(3) . ?
Si1 C11 1.859(3) . ?
Si1 C1 1.870(3) . ?
Si1 C12 1.873(3) . ?
Si1 C13 1.875(3) . ?
O1 C4 1.431(3) . ?
O1 C5 1.447(3) . ?
O2 C6 1.430(4) . ?
O2 C5 1.442(4) . ?
C1 C2 1.437(4) . ?
C1 C10 1.456(4) . ?
C2 C8 1.447(4) . ?
C2 C3 1.524(4) . ?
C3 C4 1.515(4) . ?
C3 C14 1.527(4) . ?
C3 H3 1.0000 . ?
C4 C6 1.513(4) . ?
C4 H4 1.0000 . ?
C5 C15 1.507(4) . ?
C5 C16 1.508(4) . ?
C6 C7 1.523(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.515(4) . ?
C7 C17 1.531(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.433(4) . ?
C9 C10 1.418(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.439(5) . ?
C18 C25 1.530(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.518(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.543(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.431(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.524(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.523(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Ir1 C19 97.17(12) . . ?
C23 Ir1 C22 39.64(14) . . ?
C19 Ir1 C22 80.40(13) . . ?
C23 Ir1 C18 80.37(11) . . ?
C19 Ir1 C18 39.79(14) . . ?
C22 Ir1 C18 89.90(13) . . ?
C23 Ir1 C8 100.31(10) . . ?
C19 Ir1 C8 158.56(11) . . ?
C22 Ir1 C8 105.61(12) . . ?
C18 Ir1 C8 156.62(13) . . ?
C23 Ir1 C10 160.91(11) . . ?
C19 Ir1 C10 99.44(12) . . ?
C22 Ir1 C10 135.16(12) . . ?
C18 Ir1 C10 118.59(11) . . ?
C8 Ir1 C10 61.54(10) . . ?
C23 Ir1 C2 108.49(12) . . ?
C19 Ir1 C2 144.15(12) . . ?
C22 Ir1 C2 135.01(11) . . ?
C18 Ir1 C2 119.86(13) . . ?
C8 Ir1 C2 37.49(10) . . ?
C10 Ir1 C2 61.48(11) . . ?
C23 Ir1 C1 141.78(13) . . ?
C19 Ir1 C1 109.25(12) . . ?
C22 Ir1 C1 167.63(12) . . ?
C18 Ir1 C1 102.47(11) . . ?
C8 Ir1 C1 62.59(10) . . ?
C10 Ir1 C1 37.53(11) . . ?
C2 Ir1 C1 36.97(10) . . ?
C23 Ir1 C9 125.10(11) . . ?
C19 Ir1 C9 121.65(12) . . ?
C22 Ir1 C9 106.26(12) . . ?
C18 Ir1 C9 153.85(12) . . ?
C8 Ir1 C9 37.03(10) . . ?
C10 Ir1 C9 36.48(10) . . ?
C2 Ir1 C9 61.84(11) . . ?
C1 Ir1 C9 62.32(11) . . ?
C11 Si1 C1 109.26(15) . . ?
C11 Si1 C12 110.06(16) . . ?
C1 Si1 C12 106.91(14) . . ?
C11 Si1 C13 109.06(16) . . ?
C1 Si1 C13 113.73(14) . . ?
C12 Si1 C13 107.78(16) . . ?
C4 O1 C5 107.0(2) . . ?
C6 O2 C5 106.9(2) . . ?
C2 C1 C10 106.1(2) . . ?
C2 C1 Si1 130.3(2) . . ?
C10 C1 Si1 123.3(2) . . ?
C2 C1 Ir1 71.39(17) . . ?
C10 C1 Ir1 70.81(17) . . ?
Si1 C1 Ir1 127.95(15) . . ?
C1 C2 C8 108.5(2) . . ?
C1 C2 C3 128.1(2) . . ?
C8 C2 C3 123.1(3) . . ?
C1 C2 Ir1 71.65(17) . . ?
C8 C2 Ir1 70.24(16) . . ?
C3 C2 Ir1 128.8(2) . . ?
C4 C3 C2 103.4(2) . . ?
C4 C3 C14 113.8(3) . . ?
C2 C3 C14 114.3(2) . . ?
C4 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C14 C3 H3 108.3 . . ?
O1 C4 C6 102.3(2) . . ?
O1 C4 C3 114.5(2) . . ?
C6 C4 C3 112.1(3) . . ?
O1 C4 H4 109.2 . . ?
C6 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
O2 C5 O1 106.6(2) . . ?
O2 C5 C15 111.0(2) . . ?
O1 C5 C15 107.3(2) . . ?
O2 C5 C16 107.3(2) . . ?
O1 C5 C16 110.5(2) . . ?
C15 C5 C16 113.9(3) . . ?
O2 C6 C4 102.5(2) . . ?
O2 C6 C7 114.6(2) . . ?
C4 C6 C7 111.8(2) . . ?
O2 C6 H6 109.2 . . ?
C4 C6 H6 109.2 . . ?
C7 C6 H6 109.2 . . ?
C8 C7 C6 105.8(2) . . ?
C8 C7 C17 111.0(2) . . ?
C6 C7 C17 113.6(3) . . ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C17 C7 H7 108.8 . . ?
C9 C8 C2 108.1(2) . . ?
C9 C8 C7 125.7(3) . . ?
C2 C8 C7 125.4(3) . . ?
C9 C8 Ir1 72.83(17) . . ?
C2 C8 Ir1 72.28(16) . . ?
C7 C8 Ir1 128.59(19) . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 Ir1 71.13(19) . . ?
C8 C9 Ir1 70.14(17) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Ir1 C9 H9 124.1 . . ?
C9 C10 C1 109.7(3) . . ?
C9 C10 Ir1 72.38(19) . . ?
C1 C10 Ir1 71.67(18) . . ?
C9 C10 H10 125.1 . . ?
C1 C10 H10 125.1 . . ?
Ir1 C10 H10 122.4 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C25 121.5(3) . . ?
C19 C18 Ir1 69.86(19) . . ?
C25 C18 Ir1 115.7(2) . . ?
C19 C18 H18 114.2 . . ?
C25 C18 H18 114.2 . . ?
Ir1 C18 H18 114.2 . . ?
C18 C19 C20 123.1(3) . . ?
C18 C19 Ir1 70.35(18) . . ?
C20 C19 Ir1 114.6(2) . . ?
C18 C19 H19 113.8 . . ?
C20 C19 H19 113.8 . . ?
Ir1 C19 H19 113.8 . . ?
C19 C20 C21 111.7(3) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.5(3) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 Ir1 69.78(19) . . ?
C21 C22 Ir1 115.9(2) . . ?
C23 C22 H22 113.9 . . ?
C21 C22 H22 113.9 . . ?
Ir1 C22 H22 113.9 . . ?
C22 C23 C24 123.5(3) . . ?
C22 C23 Ir1 70.6(2) . . ?
C24 C23 Ir1 113.8(2) . . ?
C22 C23 H23 113.9 . . ?
C24 C23 H23 113.9 . . ?
Ir1 C23 H23 113.9 . . ?
C25 C24 C23 112.1(3) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C18 111.1(3) . . ?
C24 C25 H25A 109.4 . . ?
C18 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C18 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?

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
C11 Si1 C1 C2 -155.5(3) . . . . ?
C12 Si1 C1 C2 85.4(3) . . . . ?
C13 Si1 C1 C2 -33.4(3) . . . . ?
C11 Si1 C1 C10 32.7(3) . . . . ?
C12 Si1 C1 C10 -86.3(3) . . . . ?
C13 Si1 C1 C10 154.8(3) . . . . ?
C11 Si1 C1 Ir1 -58.0(2) . . . . ?
C12 Si1 C1 Ir1 -177.06(18) . . . . ?
C13 Si1 C1 Ir1 64.1(2) . . . . ?
C10 C1 C2 C8 -1.9(3) . . . . ?
Si1 C1 C2 C8 -174.7(2) . . . . ?
Ir1 C1 C2 C8 60.9(2) . . . . ?
C10 C1 C2 C3 171.9(3) . . . . ?
Si1 C1 C2 C3 -0.9(5) . . . . ?
Ir1 C1 C2 C3 -125.3(3) . . . . ?
C10 C1 C2 Ir1 -62.7(2) . . . . ?
Si1 C1 C2 Ir1 124.4(3) . . . . ?
C1 C2 C3 C4 -150.9(3) . . . . ?
C8 C2 C3 C4 22.0(4) . . . . ?
Ir1 C2 C3 C4 112.4(3) . . . . ?
C1 C2 C3 C14 84.8(4) . . . . ?
C8 C2 C3 C14 -102.2(3) . . . . ?
Ir1 C2 C3 C14 -11.9(4) . . . . ?
C5 O1 C4 C6 31.0(3) . . . . ?
C5 O1 C4 C3 152.5(2) . . . . ?
C2 C3 C4 O1 -172.4(2) . . . . ?
C14 C3 C4 O1 -47.7(4) . . . . ?
C2 C3 C4 C6 -56.4(3) . . . . ?
C14 C3 C4 C6 68.2(3) . . . . ?
C6 O2 C5 O1 -13.1(3) . . . . ?
C6 O2 C5 C15 103.5(3) . . . . ?
C6 O2 C5 C16 -131.5(2) . . . . ?
C4 O1 C5 O2 -12.2(3) . . . . ?
C4 O1 C5 C15 -131.2(3) . . . . ?
C4 O1 C5 C16 104.0(3) . . . . ?
C5 O2 C6 C4 31.6(3) . . . . ?
C5 O2 C6 C7 153.0(2) . . . . ?
O1 C4 C6 O2 -38.4(3) . . . . ?
C3 C4 C6 O2 -161.5(2) . . . . ?
O1 C4 C6 C7 -161.7(2) . . . . ?
C3 C4 C6 C7 75.2(3) . . . . ?
O2 C6 C7 C8 -161.2(2) . . . . ?
C4 C6 C7 C8 -45.1(3) . . . . ?
O2 C6 C7 C17 -39.2(3) . . . . ?
C4 C6 C7 C17 76.9(3) . . . . ?
C1 C2 C8 C9 2.7(3) . . . . ?
C3 C2 C8 C9 -171.5(3) . . . . ?
Ir1 C2 C8 C9 64.5(2) . . . . ?
C1 C2 C8 C7 173.0(3) . . . . ?
C3 C2 C8 C7 -1.1(4) . . . . ?
Ir1 C2 C8 C7 -125.2(3) . . . . ?
C1 C2 C8 Ir1 -61.8(2) . . . . ?
C3 C2 C8 Ir1 124.0(3) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C17 C7 C8 C9 56.9(4) . . . . ?
C6 C7 C8 C2 11.9(4) . . . . ?
C17 C7 C8 C2 -111.8(3) . . . . ?
C6 C7 C8 Ir1 -83.3(3) . . . . ?
C17 C7 C8 Ir1 153.1(2) . . . . ?
C2 C8 C9 C10 -2.4(3) . . . . ?
C7 C8 C9 C10 -172.8(3) . . . . ?
Ir1 C8 C9 C10 61.7(2) . . . . ?
C2 C8 C9 Ir1 -64.1(2) . . . . ?
C7 C8 C9 Ir1 125.6(3) . . . . ?
C8 C9 C10 C1 1.3(4) . . . . ?
Ir1 C9 C10 C1 62.3(2) . . . . ?
C8 C9 C10 Ir1 -61.0(2) . . . . ?
C2 C1 C10 C9 0.4(4) . . . . ?
Si1 C1 C10 C9 173.8(2) . . . . ?
Ir1 C1 C10 C9 -62.8(2) . . . . ?
C2 C1 C10 Ir1 63.1(2) . . . . ?
Si1 C1 C10 Ir1 -123.4(2) . . . . ?
C25 C18 C19 C20 -1.3(5) . . . . ?
Ir1 C18 C19 C20 107.2(3) . . . . ?
C25 C18 C19 Ir1 -108.5(3) . . . . ?
C18 C19 C20 C21 -54.8(4) . . . . ?
Ir1 C19 C20 C21 27.0(3) . . . . ?
C19 C20 C21 C22 -23.5(4) . . . . ?
C20 C21 C22 C23 91.8(4) . . . . ?
C20 C21 C22 Ir1 10.3(4) . . . . ?
C21 C22 C23 C24 -2.3(5) . . . . ?
Ir1 C22 C23 C24 106.2(3) . . . . ?
C21 C22 C23 Ir1 -108.5(3) . . . . ?
C22 C23 C24 C25 -52.4(4) . . . . ?
Ir1 C23 C24 C25 29.3(4) . . . . ?
C23 C24 C25 C18 -26.3(4) . . . . ?
C19 C18 C25 C24 93.7(4) . . . . ?
Ir1 C18 C25 C24 12.5(4) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_bau-01-197
_database_code_depnum_ccdc_archive 'CCDC 1869889'

_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H31 Ir O2'
_chemical_formula_sum            'C22 H31 Ir O2'
_chemical_formula_weight         519.67

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

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

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

_cell_length_a                   10.8334(2)
_cell_length_b                   8.23239(14)
_cell_length_c                   22.2298(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.0838(17)
_cell_angle_gamma                90
_cell_volume                     1962.86(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    14782
_cell_measurement_theta_min      3.1170
_cell_measurement_theta_max      32.6880

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.139
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 0 21 0.1168
0 -12 2 0.5862
0 12 -2 0.5862
-4 1 31 0.0848
3 -1 -31 0.0630
-7 -2 -25 0.0752
7 2 25 0.0634
-14 0 17 0.1127
14 0 -18 0.0658
-15 -1 3 0.1071
15 1 -6 0.0522
12 0 -23 0.0644
14 2 -15 0.0958
-7 1 30 0.0842
-3 -1 -30 0.0592
_exptl_absorpt_coefficient_mu    6.814
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.451
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  73.00   1.00    5.00    --   19.91  57.00 -30.00   77
  2  ω     -8.00  91.00   1.00    5.00    --   19.91  57.00-150.00   99
  3  ω     -9.00  96.00   1.00    5.00    --   19.91  77.00  60.00  105
  4  ω    -54.00  42.00   1.00    5.00    --   19.91 -38.00  60.00   96
  5  ω    -53.00  47.00   1.00    5.00    --   19.91 -57.00 -60.00  100
  6  ω    -49.00 -24.00   1.00    5.00    --   19.91 -38.00  30.00   25
  7  ω    -54.00  44.00   1.00    5.00    --   19.91 -38.00 150.00   98
  8  ω    -73.00 -39.00   1.00    5.00    --  -20.22 119.00  24.16   34
  9  ω    -97.00 -40.00   1.00    5.00    --  -20.22 155.00 140.87   57
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            20184
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.642
_diffrn_reflns_theta_max         32.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6792
_reflns_number_gt                6580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.892
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10 (Sheldrick, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6792
_refine_ls_number_parameters     266
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.66265(2) 0.24980(4) 0.34962(2) 0.01352(4) Uani 1 1 d . . . . .
O1 O 0.2917(3) -0.0941(4) 0.40453(16) 0.0205(7) Uani 1 1 d . . . . .
O2 O 0.3664(3) -0.2786(3) 0.34066(14) 0.0188(7) Uani 1 1 d . . . . .
C1 C 0.5768(5) 0.3450(7) 0.2587(3) 0.0187(11) Uani 1 1 d . . . . .
H1 H 0.610473 0.434195 0.235155 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4895(4) 0.3622(6) 0.2997(2) 0.0166(8) Uani 1 1 d . . . . .
H2 H 0.451095 0.466723 0.310602 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4544(4) 0.2022(5) 0.3177(2) 0.0152(8) Uani 1 1 d . . . . .
C4 C 0.5240(4) 0.0859(6) 0.2887(2) 0.0161(8) Uani 1 1 d . . . . .
C5 C 0.6043(5) 0.1747(7) 0.2551(3) 0.0163(10) Uani 1 1 d . . . . .
H5 H 0.660183 0.125536 0.227823 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3604(4) 0.1612(5) 0.35984(19) 0.0150(7) Uani 1 1 d . . . . .
H6 H 0.379829 0.226911 0.397828 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3846(4) -0.0170(5) 0.3753(2) 0.0151(8) Uani 1 1 d . . . . .
H7 H 0.467231 -0.027745 0.401466 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3848(4) -0.1190(5) 0.3190(2) 0.0157(8) Uani 1 1 d . . . . .
H8 H 0.311123 -0.088385 0.288773 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5027(4) -0.0965(5) 0.28988(19) 0.0159(8) Uani 1 1 d . . . . .
H9 H 0.484420 -0.134539 0.246823 0.019 Uiso 1 1 calc R U . . .
C10 C 0.2264(4) 0.1972(6) 0.3312(2) 0.0226(9) Uani 1 1 d . . . . .
H10A H 0.206203 0.132894 0.293993 0.034 Uiso 1 1 calc R U . . .
H10B H 0.218159 0.313014 0.321268 0.034 Uiso 1 1 calc R U . . .
H10C H 0.169111 0.168652 0.359913 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6138(4) -0.1940(6) 0.3207(2) 0.0227(9) Uani 1 1 d . . . . .
H11A H 0.687385 -0.169739 0.301240 0.034 Uiso 1 1 calc R U . . .
H11B H 0.594918 -0.310302 0.316867 0.034 Uiso 1 1 calc R U . . .
H11C H 0.630287 -0.164653 0.363811 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2880(4) -0.2625(9) 0.38710(19) 0.0202(9) Uani 1 1 d . . . . .
C13 C 0.1546(5) -0.3023(8) 0.3619(3) 0.0416(15) Uani 1 1 d . . . . .
H13A H 0.126244 -0.229517 0.327877 0.062 Uiso 1 1 calc R U . . .
H13B H 0.101600 -0.288100 0.393794 0.062 Uiso 1 1 calc R U . . .
H13C H 0.149445 -0.415122 0.347707 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3415(8) -0.3687(9) 0.4400(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.341519 -0.482209 0.426762 0.090 Uiso 1 1 calc R U . . .
H14B H 0.290520 -0.358023 0.472886 0.090 Uiso 1 1 calc R U . . .
H14C H 0.427141 -0.334530 0.454651 0.090 Uiso 1 1 calc R U . . .
C15 C 0.8174(5) 0.1028(7) 0.3817(2) 0.0275(10) Uani 1 1 d D U . . .
H15 H 0.828899 0.000250 0.359052 0.033 Uiso 0.5 1 calc R U P A 1
H15A H 0.825024 0.010024 0.353446 0.033 Uiso 0.5 1 calc R U P B 2
C16 C 0.8586(3) 0.2511(12) 0.35746(17) 0.0241(7) Uani 1 1 d D U . . .
H16 H 0.893861 0.240715 0.318423 0.029 Uiso 0.5 1 calc R U P C 1
H16A H 0.887136 0.232650 0.317148 0.029 Uiso 0.5 1 calc R U P D 2
C17A C 0.9254(15) 0.3704(15) 0.4033(6) 0.027(3) Uani 0.5 1 d D U P E 1
H17A H 0.962044 0.311302 0.440303 0.033 Uiso 0.5 1 calc R U P E 1
H17B H 0.993874 0.424094 0.385717 0.033 Uiso 0.5 1 calc R U P E 1
C17B C 0.9201(15) 0.3995(16) 0.3886(6) 0.029(3) Uani 0.5 1 d D U P E 2
H17C H 0.931385 0.482750 0.357676 0.034 Uiso 0.5 1 calc R U P E 2
H17D H 1.003589 0.369628 0.409764 0.034 Uiso 0.5 1 calc R U P E 2
C18A C 0.8343(12) 0.4976(18) 0.4198(7) 0.028(3) Uani 0.5 1 d D U P E 1
H18A H 0.832437 0.590147 0.391260 0.033 Uiso 0.5 1 calc R U P E 1
H18B H 0.862996 0.538698 0.461251 0.033 Uiso 0.5 1 calc R U P E 1
C18B C 0.8423(12) 0.471(2) 0.4344(7) 0.028(3) Uani 0.5 1 d D U P E 2
H18C H 0.852281 0.590244 0.435734 0.034 Uiso 0.5 1 calc R U P E 2
H18D H 0.872706 0.427509 0.475404 0.034 Uiso 0.5 1 calc R U P E 2
C19 C 0.7031(5) 0.4281(6) 0.4173(2) 0.0266(10) Uani 1 1 d D U . . .
H19 H 0.637736 0.514579 0.414879 0.032 Uiso 0.5 1 calc R U P E 1
H19A H 0.643287 0.521058 0.415739 0.032 Uiso 0.5 1 calc R U P E 2
C20 C 0.6662(5) 0.2835(6) 0.4439(2) 0.0293(13) Uani 1 1 d D U . . .
H20 H 0.579039 0.295563 0.453331 0.035 Uiso 0.5 1 calc R U P F 1
H20A H 0.583815 0.285255 0.459356 0.035 Uiso 0.5 1 calc R U P G 2
C21A C 0.7332(12) 0.1602(16) 0.4847(6) 0.034(3) Uani 0.5 1 d D U P H 1
H21A H 0.676009 0.071031 0.492186 0.041 Uiso 0.5 1 calc R U P H 1
H21B H 0.766628 0.209999 0.524213 0.041 Uiso 0.5 1 calc R U P H 1
C21B C 0.7755(11) 0.1826(15) 0.4828(6) 0.029(2) Uani 0.5 1 d D U P H 2
H21C H 0.844964 0.257313 0.497202 0.034 Uiso 0.5 1 calc R U P H 2
H21D H 0.744132 0.137034 0.518985 0.034 Uiso 0.5 1 calc R U P H 2
C22A C 0.8393(14) 0.0951(16) 0.4534(6) 0.032(3) Uani 0.5 1 d D U P H 1
H22A H 0.854688 -0.019421 0.465787 0.038 Uiso 0.5 1 calc R U P H 1
H22B H 0.915800 0.157310 0.468192 0.038 Uiso 0.5 1 calc R U P H 1
C22B C 0.8254(17) 0.0437(18) 0.4472(6) 0.033(3) Uani 0.5 1 d D U P H 2
H22C H 0.912775 0.018337 0.464002 0.040 Uiso 0.5 1 calc R U P H 2
H22D H 0.774287 -0.055344 0.449252 0.040 Uiso 0.5 1 calc R U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C19 2.104(5) . ?
Ir1 C16 2.105(3) . ?
Ir1 C15 2.109(5) . ?
Ir1 C20 2.109(4) . ?
Ir1 C5 2.197(6) . ?
Ir1 C2 2.241(4) . ?
Ir1 C1 2.244(6) . ?
Ir1 C3 2.301(4) . ?
Ir1 C4 2.310(5) . ?
O1 C7 1.422(5) . ?
O1 C12 1.439(8) . ?
O2 C8 1.424(5) . ?
O2 C12 1.432(5) . ?
C1 C2 1.409(7) . ?
C1 C5 1.439(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.443(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.428(6) . ?
C3 C6 1.515(6) . ?
C4 C5 1.425(7) . ?
C4 C9 1.520(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.521(6) . ?
C6 C10 1.530(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.508(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.522(6) . ?
C8 H8 1.0000 . ?
C9 C11 1.526(6) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(6) . ?
C12 C14 1.514(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.431(10) . ?
C15 C22B 1.525(14) . ?
C15 C22A 1.578(13) . ?
C15 H15 1.0000 . ?
C15 H15A 1.0000 . ?
C16 C17B 1.512(14) . ?
C16 C17A 1.523(14) . ?
C16 H16 1.0000 . ?
C16 H16A 1.0000 . ?
C17A C18A 1.519(16) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17B C18B 1.528(17) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18A C19 1.526(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18B C19 1.543(14) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 C20 1.411(7) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 C21A 1.482(13) . ?
C20 C21B 1.598(12) . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
C21A C22A 1.523(16) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21B C22B 1.532(17) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Ir1 C16 80.3(3) . . ?
C19 Ir1 C15 94.7(2) . . ?
C16 Ir1 C15 39.7(3) . . ?
C19 Ir1 C20 39.1(2) . . ?
C16 Ir1 C20 92.29(17) . . ?
C15 Ir1 C20 80.6(2) . . ?
C19 Ir1 C5 152.1(2) . . ?
C16 Ir1 C5 103.40(19) . . ?
C15 Ir1 C5 105.7(2) . . ?
C20 Ir1 C5 161.86(19) . . ?
C19 Ir1 C2 98.14(18) . . ?
C16 Ir1 C2 143.4(2) . . ?
C15 Ir1 C2 167.12(19) . . ?
C20 Ir1 C2 109.55(18) . . ?
C5 Ir1 C2 62.2(2) . . ?
C19 Ir1 C1 114.8(2) . . ?
C16 Ir1 C1 111.0(2) . . ?
C15 Ir1 C1 135.6(2) . . ?
C20 Ir1 C1 142.8(2) . . ?
C5 Ir1 C1 37.79(16) . . ?
C2 Ir1 C1 36.63(18) . . ?
C19 Ir1 C3 115.81(18) . . ?
C16 Ir1 C3 163.7(2) . . ?
C15 Ir1 C3 134.82(18) . . ?
C20 Ir1 C3 102.02(17) . . ?
C5 Ir1 C3 61.30(18) . . ?
C2 Ir1 C3 37.02(17) . . ?
C1 Ir1 C3 61.16(18) . . ?
C19 Ir1 C4 151.58(19) . . ?
C16 Ir1 C4 128.0(2) . . ?
C15 Ir1 C4 106.5(2) . . ?
C20 Ir1 C4 125.37(18) . . ?
C5 Ir1 C4 36.76(17) . . ?
C2 Ir1 C4 61.38(18) . . ?
C1 Ir1 C4 61.51(19) . . ?
C3 Ir1 C4 36.08(15) . . ?
C7 O1 C12 107.5(3) . . ?
C8 O2 C12 106.5(4) . . ?
C2 C1 C5 107.3(5) . . ?
C2 C1 Ir1 71.6(3) . . ?
C5 C1 Ir1 69.3(4) . . ?
C2 C1 H1 126.3 . . ?
C5 C1 H1 126.3 . . ?
Ir1 C1 H1 126.3 . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 Ir1 71.8(3) . . ?
C3 C2 Ir1 73.7(3) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Ir1 C2 H2 125.7 . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 C6 125.0(4) . . ?
C2 C3 C6 127.0(4) . . ?
C4 C3 Ir1 72.3(3) . . ?
C2 C3 Ir1 69.2(2) . . ?
C6 C3 Ir1 124.2(3) . . ?
C5 C4 C3 107.1(4) . . ?
C5 C4 C9 128.4(5) . . ?
C3 C4 C9 124.3(4) . . ?
C5 C4 Ir1 67.3(3) . . ?
C3 C4 Ir1 71.6(3) . . ?
C9 C4 Ir1 130.9(3) . . ?
C4 C5 C1 108.9(5) . . ?
C4 C5 Ir1 76.0(3) . . ?
C1 C5 Ir1 72.9(4) . . ?
C4 C5 H5 125.2 . . ?
C1 C5 H5 125.2 . . ?
Ir1 C5 H5 125.2 . . ?
C3 C6 C7 104.2(3) . . ?
C3 C6 C10 112.4(4) . . ?
C7 C6 C10 113.8(3) . . ?
C3 C6 H6 108.8 . . ?
C7 C6 H6 108.8 . . ?
C10 C6 H6 108.8 . . ?
O1 C7 C8 102.4(3) . . ?
O1 C7 C6 115.0(3) . . ?
C8 C7 C6 111.7(4) . . ?
O1 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
O2 C8 C7 102.4(3) . . ?
O2 C8 C9 115.0(3) . . ?
C7 C8 C9 112.6(3) . . ?
O2 C8 H8 108.9 . . ?
C7 C8 H8 108.9 . . ?
C9 C8 H8 108.9 . . ?
C4 C9 C8 105.4(3) . . ?
C4 C9 C11 114.6(4) . . ?
C8 C9 C11 113.6(4) . . ?
C4 C9 H9 107.6 . . ?
C8 C9 H9 107.6 . . ?
C11 C9 H9 107.6 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 O1 106.7(4) . . ?
O2 C12 C13 110.2(4) . . ?
O1 C12 C13 107.3(4) . . ?
O2 C12 C14 107.8(5) . . ?
O1 C12 C14 110.8(5) . . ?
C13 C12 C14 113.9(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C22B 130.8(7) . . ?
C16 C15 C22A 113.8(6) . . ?
C16 C15 Ir1 70.0(3) . . ?
C22B C15 Ir1 116.2(7) . . ?
C22A C15 Ir1 111.4(6) . . ?
C16 C15 H15 117.6 . . ?
C22A C15 H15 117.6 . . ?
Ir1 C15 H15 117.6 . . ?
C16 C15 H15A 110.9 . . ?
C22B C15 H15A 110.9 . . ?
Ir1 C15 H15A 110.9 . . ?
C15 C16 C17B 131.1(6) . . ?
C15 C16 C17A 116.2(6) . . ?
C15 C16 Ir1 70.3(3) . . ?
C17B C16 Ir1 114.6(7) . . ?
C17A C16 Ir1 115.9(7) . . ?
C15 C16 H16 115.6 . . ?
C17A C16 H16 115.6 . . ?
Ir1 C16 H16 115.6 . . ?
C15 C16 H16A 111.1 . . ?
C17B C16 H16A 111.1 . . ?
Ir1 C16 H16A 111.1 . . ?
C18A C17A C16 110.0(12) . . ?
C18A C17A H17A 109.7 . . ?
C16 C17A H17A 109.7 . . ?
C18A C17A H17B 109.7 . . ?
C16 C17A H17B 109.7 . . ?
H17A C17A H17B 108.2 . . ?
C16 C17B C18B 111.5(12) . . ?
C16 C17B H17C 109.3 . . ?
C18B C17B H17C 109.3 . . ?
C16 C17B H17D 109.3 . . ?
C18B C17B H17D 109.3 . . ?
H17C C17B H17D 108.0 . . ?
C17A C18A C19 111.5(12) . . ?
C17A C18A H18A 109.3 . . ?
C19 C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
C19 C18A H18B 109.3 . . ?
H18A C18A H18B 108.0 . . ?
C17B C18B C19 111.1(12) . . ?
C17B C18B H18C 109.4 . . ?
C19 C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
C19 C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C20 C19 C18A 128.2(7) . . ?
C20 C19 C18B 114.4(7) . . ?
C20 C19 Ir1 70.7(3) . . ?
C18A C19 Ir1 112.7(6) . . ?
C18B C19 Ir1 115.6(7) . . ?
C20 C19 H19 112.5 . . ?
C18A C19 H19 112.5 . . ?
Ir1 C19 H19 112.5 . . ?
C20 C19 H19A 116.1 . . ?
C18B C19 H19A 116.1 . . ?
Ir1 C19 H19A 116.1 . . ?
C19 C20 C21A 133.7(7) . . ?
C19 C20 C21B 115.7(5) . . ?
C19 C20 Ir1 70.2(3) . . ?
C21A C20 Ir1 117.2(6) . . ?
C21B C20 Ir1 112.2(6) . . ?
C19 C20 H20 109.6 . . ?
C21A C20 H20 109.6 . . ?
Ir1 C20 H20 109.6 . . ?
C19 C20 H20A 116.8 . . ?
C21B C20 H20A 116.8 . . ?
Ir1 C20 H20A 116.8 . . ?
C20 C21A C22A 107.3(10) . . ?
C20 C21A H21A 110.3 . . ?
C22A C21A H21A 110.3 . . ?
C20 C21A H21B 110.3 . . ?
C22A C21A H21B 110.3 . . ?
H21A C21A H21B 108.5 . . ?
C22B C21B C20 113.4(11) . . ?
C22B C21B H21C 108.9 . . ?
C20 C21B H21C 108.9 . . ?
C22B C21B H21D 108.9 . . ?
C20 C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C21A C22A C15 115.6(11) . . ?
C21A C22A H22A 108.4 . . ?
C15 C22A H22A 108.4 . . ?
C21A C22A H22B 108.4 . . ?
C15 C22A H22B 108.4 . . ?
H22A C22A H22B 107.4 . . ?
C15 C22B C21B 106.1(11) . . ?
C15 C22B H22C 110.5 . . ?
C21B C22B H22C 110.5 . . ?
C15 C22B H22D 110.5 . . ?
C21B C22B H22D 110.5 . . ?
H22C C22B H22D 108.7 . . ?

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
C5 C1 C2 C3 -4.8(6) . . . . ?
Ir1 C1 C2 C3 -65.2(3) . . . . ?
C5 C1 C2 Ir1 60.4(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
Ir1 C2 C3 C4 -62.3(3) . . . . ?
C1 C2 C3 C6 -178.2(4) . . . . ?
Ir1 C2 C3 C6 117.9(4) . . . . ?
C1 C2 C3 Ir1 63.9(3) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C6 C3 C4 C5 -178.0(4) . . . . ?
Ir1 C3 C4 C5 -58.1(4) . . . . ?
C2 C3 C4 C9 -172.3(4) . . . . ?
C6 C3 C4 C9 7.6(7) . . . . ?
Ir1 C3 C4 C9 127.4(5) . . . . ?
C2 C3 C4 Ir1 60.3(3) . . . . ?
C6 C3 C4 Ir1 -119.8(4) . . . . ?
C3 C4 C5 C1 -5.1(7) . . . . ?
C9 C4 C5 C1 169.0(5) . . . . ?
Ir1 C4 C5 C1 -66.0(5) . . . . ?
C3 C4 C5 Ir1 60.9(3) . . . . ?
C9 C4 C5 Ir1 -125.0(5) . . . . ?
C2 C1 C5 C4 6.2(8) . . . . ?
Ir1 C1 C5 C4 68.1(4) . . . . ?
C2 C1 C5 Ir1 -61.9(4) . . . . ?
C4 C3 C6 C7 14.1(6) . . . . ?
C2 C3 C6 C7 -166.0(4) . . . . ?
Ir1 C3 C6 C7 -77.5(4) . . . . ?
C4 C3 C6 C10 -109.6(5) . . . . ?
C2 C3 C6 C10 70.3(6) . . . . ?
Ir1 C3 C6 C10 158.8(3) . . . . ?
C12 O1 C7 C8 28.1(4) . . . . ?
C12 O1 C7 C6 149.4(4) . . . . ?
C3 C6 C7 O1 -167.8(4) . . . . ?
C10 C6 C7 O1 -45.0(5) . . . . ?
C3 C6 C7 C8 -51.6(4) . . . . ?
C10 C6 C7 C8 71.1(5) . . . . ?
C12 O2 C8 C7 33.4(4) . . . . ?
C12 O2 C8 C9 155.8(3) . . . . ?
O1 C7 C8 O2 -37.7(4) . . . . ?
C6 C7 C8 O2 -161.3(3) . . . . ?
O1 C7 C8 C9 -161.7(3) . . . . ?
C6 C7 C8 C9 74.7(4) . . . . ?
C5 C4 C9 C8 -165.1(5) . . . . ?
C3 C4 C9 C8 8.0(6) . . . . ?
Ir1 C4 C9 C8 102.9(4) . . . . ?
C5 C4 C9 C11 69.2(7) . . . . ?
C3 C4 C9 C11 -117.6(5) . . . . ?
Ir1 C4 C9 C11 -22.7(6) . . . . ?
O2 C8 C9 C4 -162.7(4) . . . . ?
C7 C8 C9 C4 -45.9(5) . . . . ?
O2 C8 C9 C11 -36.5(5) . . . . ?
C7 C8 C9 C11 80.4(5) . . . . ?
C8 O2 C12 O1 -16.7(4) . . . . ?
C8 O2 C12 C13 99.5(5) . . . . ?
C8 O2 C12 C14 -135.7(5) . . . . ?
C7 O1 C12 O2 -8.2(4) . . . . ?
C7 O1 C12 C13 -126.4(4) . . . . ?
C7 O1 C12 C14 108.8(5) . . . . ?
C22B C15 C16 C17B -1.9(15) . . . . ?
Ir1 C15 C16 C17B 106.0(10) . . . . ?
C22A C15 C16 C17A 4.7(11) . . . . ?
Ir1 C15 C16 C17A 110.0(8) . . . . ?
C22B C15 C16 Ir1 -107.8(10) . . . . ?
C22A C15 C16 Ir1 -105.2(7) . . . . ?
C15 C16 C17A C18A -96.7(11) . . . . ?
Ir1 C16 C17A C18A -16.9(13) . . . . ?
C15 C16 C17B C18B -55.7(16) . . . . ?
Ir1 C16 C17B C18B 29.0(13) . . . . ?
C16 C17A C18A C19 31.7(15) . . . . ?
C16 C17B C18B C19 -25.9(16) . . . . ?
C17A C18A C19 C20 49.5(14) . . . . ?
C17A C18A C19 Ir1 -33.1(12) . . . . ?
C17B C18B C19 C20 91.5(12) . . . . ?
C17B C18B C19 Ir1 12.2(14) . . . . ?
C18A C19 C20 C21A 5.0(14) . . . . ?
Ir1 C19 C20 C21A 109.1(10) . . . . ?
C18B C19 C20 C21B -4.3(10) . . . . ?
Ir1 C19 C20 C21B 105.8(6) . . . . ?
C18A C19 C20 Ir1 -104.2(8) . . . . ?
C18B C19 C20 Ir1 -110.1(8) . . . . ?
C19 C20 C21A C22A -56.9(15) . . . . ?
Ir1 C20 C21A C22A 31.0(12) . . . . ?
C19 C20 C21B C22B -96.9(10) . . . . ?
Ir1 C20 C21B C22B -19.0(11) . . . . ?
C20 C21A C22A C15 -27.3(14) . . . . ?
C16 C15 C22A C21A 89.5(11) . . . . ?
Ir1 C15 C22A C21A 12.7(12) . . . . ?
C16 C15 C22B C21B 49.5(15) . . . . ?
Ir1 C15 C22B C21B -36.0(13) . . . . ?
C20 C21B C22B C15 34.0(14) . . . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.111




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1869894'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H28 O2 Si'
_chemical_formula_sum            'C17 H28 O2 Si'
_chemical_formula_weight         292.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.53335(13)
_cell_length_b                   10.27117(14)
_cell_length_c                   22.6089(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1749.39(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    22925
_cell_measurement_theta_min      3.8850
_cell_measurement_theta_max      73.4640

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 11 0.0317
-5 0 4 0.2511
5 0 -4 0.2511
0 6 8 0.0618
-4 1 7 0.2166
0 1 15 0.0552
0 6 -8 0.0466
-2 5 -7 0.1083
0 3 -13 0.0450
0 -5 -10 0.0547
0 -7 2 0.0428
-4 -3 2 0.2444
0 1 -15 0.0495

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  63.00   1.00    2.00    --   40.91  57.00 -30.00   49
  2  ω     86.00 133.00   1.00    2.00    --   58.00  76.00 -93.66   47
  3  ω     92.00 133.00   1.00    2.00    --   58.00  76.00 -46.37   41
  4  ω    137.00 178.00   1.00    8.00    --  107.03  77.00   0.00   41
  5  ω    122.00 148.00   1.00    8.00    --  107.03  77.00-120.00   26
  6  ω    127.00 153.00   1.00    8.00    --  107.03  77.00-180.00   26
  7  ω     79.00 137.00   1.00    8.00    --  107.03  61.00-150.00   58
  8  ω     79.00 138.00   1.00    8.00    --  107.03  61.00 -90.00   59
  9  ω    115.00 173.00   1.00    8.00    --  107.03  77.00 -30.00   58
 10  ω    117.00 164.00   1.00    8.00    --  107.03  77.00 120.00   47
 11  ω     75.00 167.00   1.00    8.00    --  107.03  77.00 150.00   92
 12  ω     78.00 111.00   1.00    8.00    --  107.03  61.00 150.00   33
 13  ω     74.00 100.00   1.00    8.00    --  107.03  77.00 120.00   26
 14  ω     75.00 170.00   1.00    8.00    --  107.03  77.00  90.00   95
 15  ω     81.00 110.00   1.00    8.00    --  107.03  61.00   0.00   29
 16  ω     75.00 171.00   1.00    8.00    --  107.03  77.00 -60.00   96
 17  ω     75.00 169.00   1.00    8.00    --  107.03  77.00 -90.00   94
 18  ω     80.00 105.00   1.00    8.00    --  107.03  61.00-180.00   25
 19  ω     79.00 104.00   1.00    8.00    --  107.03  61.00-120.00   25
 20  ω     74.00 100.00   1.00    8.00    --  107.03  77.00-180.00   26
 21  ω     75.00 176.00   1.00    8.00    --  107.03  77.00-150.00  101
 22  ω     74.00  99.00   1.00    8.00    --  107.03  77.00 -30.00   25
 23  ω     74.00 133.00   1.00    8.00    --  107.03  77.00   0.00   59
 24  ω     74.00 100.00   1.00    8.00    --  107.03  77.00-120.00   26
 25  ω     38.00  67.00   1.00    2.00    --   70.00  76.00  16.82   29
 26  ω     35.00  62.00   1.00    2.00    --   66.00  76.00  84.38   27
 27  ω     35.00  79.00   1.00    2.00    --   66.00  76.00 114.38   44
 28  ω     66.00 138.00   1.00    2.00    --   62.00  76.00 154.72   72
 29  ω     74.00 173.00   1.00    8.00    --  107.03  77.00  60.00   99
 30  ω     74.00 160.00   1.00    8.00    --  107.03  77.00  30.00   86
 31  ω     46.00 139.00   1.00    8.00    --  107.03 -77.00-120.00   93
 32  ω     47.00 107.00   1.00    8.00    --  107.03 -94.00-180.00   60
 33  ω     33.00  61.00   1.00    2.00    --   40.91-125.00-120.00   28
 34  ω      2.00  78.00   1.00    2.00    --   40.91 -99.00 -60.00   76
 35  ω     44.00 112.00   1.00    8.00    --  107.03-125.00  90.00   68
 36  ω     27.00  87.00   1.00    8.00    --  107.03 -94.00 120.00   60
 37  ω     27.00  52.00   1.00    2.00    --   58.00  76.00 -46.37   25
 38  ω     33.00  66.00   1.00    2.00    --   66.00  77.00 -18.19   33
 39  ω     34.00  67.00   1.00    2.00    --   66.00  77.00  47.64   33
 40  ω     30.00  56.00   1.00    2.00    --   62.00  76.00 -25.97   26
 41  ω     21.00  46.00   1.00    2.00    --   54.00  79.00 -66.63   25
 42  ω     20.00  45.00   1.00    2.00    --   54.00  81.00-105.03   25
 43  ω     26.00  52.00   1.00    2.00    --   58.00  76.00 -93.66   26
 44  ω     20.00  45.00   1.00    2.00    --   54.00  81.00-154.32   25
 45  ω     28.00  71.00   1.00    2.00    --   58.00  77.00-173.35   43
 46  ω     -4.00  23.00   1.00    2.00    --   34.00  91.00 -32.61   27
 47  ω     11.00  36.00   1.00    2.00    --   46.00  84.00  57.73   25
 48  ω     12.00  38.00   1.00    2.00    --   46.00  81.00 122.61   26
 49  ω     30.00  56.00   1.00    2.00    --   62.00  76.00 154.72   26
 50  ω    -56.00 -20.00   1.00    2.00    --  -40.91 -38.00-120.00   36
 51  ω     -5.00  24.00   1.00    2.00    --   34.00  94.00-167.61   29
 52  ω    -89.00 -12.00   1.00    2.00    --  -40.91 125.00  30.00   77
 53  ω   -123.00  36.00   1.00    2.00    --  -40.91   0.00   0.00  159
 54  ω   -111.00 -60.00   1.00    2.00    --  -40.91 -38.00-120.00   51
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            28192
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.910
_diffrn_reflns_theta_max         73.574
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3520
_reflns_number_gt                3490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.3648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3520
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.54477(6) 0.48533(4) 0.48598(2) 0.01970(10) Uani 1 1 d . . . . .
O1 O 0.40912(15) 0.78312(11) 0.74151(5) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.17575(14) 0.68033(11) 0.69445(5) 0.0226(2) Uani 1 1 d . . . . .
C1 C 0.6154(2) 0.43383(15) 0.56397(6) 0.0184(3) Uani 1 1 d . . . . .
H1 H 0.577(3) 0.3430(18) 0.5682(8) 0.020(4) Uiso 1 1 d . . . . .
C2 C 0.8117(2) 0.45642(15) 0.56855(7) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.896(3) 0.409(2) 0.5448(9) 0.028(5) Uiso 1 1 d . . . . .
C3 C 0.8432(2) 0.55299(15) 0.60724(7) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.956(3) 0.5887(19) 0.6189(8) 0.021(4) Uiso 1 1 d . . . . .
C4 C 0.6765(2) 0.59537(14) 0.63336(6) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.6581(2) 0.70124(15) 0.67937(7) 0.0186(3) Uani 1 1 d . . . . .
H5 H 0.752(2) 0.6910(18) 0.7084(8) 0.017(4) Uiso 1 1 d . . . . .
C6 C 0.4766(2) 0.67776(14) 0.70703(6) 0.0179(3) Uani 1 1 d . . . . .
H6 H 0.482(2) 0.5989(18) 0.7306(7) 0.015(4) Uiso 1 1 d . . . . .
C7 C 0.2190(2) 0.77061(15) 0.74124(7) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.33423(19) 0.66301(14) 0.66053(6) 0.0163(3) Uani 1 1 d . . . . .
H8 H 0.347(2) 0.7332(17) 0.6319(8) 0.013(4) Uiso 1 1 d . . . . .
C9 C 0.34769(19) 0.53383(14) 0.62763(6) 0.0163(3) Uani 1 1 d . . . . .
H9 H 0.274(2) 0.5375(18) 0.5917(8) 0.018(4) Uiso 1 1 d . . . . .
C10 C 0.54186(19) 0.52382(14) 0.61005(6) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.6808(2) 0.83797(16) 0.65311(8) 0.0257(3) Uani 1 1 d . . . . .
H11A H 0.663(3) 0.905(2) 0.6835(9) 0.032(5) Uiso 1 1 d . . . . .
H11B H 0.595(3) 0.854(2) 0.6215(10) 0.035(6) Uiso 1 1 d . . . . .
H11C H 0.802(3) 0.849(2) 0.6370(9) 0.031(5) Uiso 1 1 d . . . . .
C12 C 0.1537(2) 0.71384(17) 0.79894(8) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.024(3) 0.701(2) 0.7978(9) 0.033(5) Uiso 1 1 d . . . . .
H12B H 0.181(3) 0.775(2) 0.8319(9) 0.035(6) Uiso 1 1 d . . . . .
H12C H 0.214(3) 0.632(2) 0.8058(9) 0.032(6) Uiso 1 1 d . . . . .
C13 C 0.1420(3) 0.90366(16) 0.72814(8) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.188(3) 0.933(2) 0.6888(10) 0.036(6) Uiso 1 1 d . . . . .
H13B H 0.178(3) 0.964(2) 0.7575(10) 0.035(6) Uiso 1 1 d . . . . .
H13C H 0.012(3) 0.900(2) 0.7264(9) 0.030(5) Uiso 1 1 d . . . . .
C14 C 0.2849(2) 0.41590(16) 0.66333(7) 0.0208(3) Uani 1 1 d . . . . .
H14A H 0.354(3) 0.407(2) 0.6999(9) 0.028(5) Uiso 1 1 d . . . . .
H14B H 0.165(3) 0.421(2) 0.6734(9) 0.036(6) Uiso 1 1 d . . . . .
H14C H 0.303(3) 0.334(2) 0.6409(9) 0.032(5) Uiso 1 1 d . . . . .
C15 C 0.6805(4) 0.3918(2) 0.43171(9) 0.0425(5) Uani 1 1 d . . . . .
H15A H 0.794(4) 0.419(3) 0.4340(11) 0.046(7) Uiso 1 1 d . . . . .
H15B H 0.681(4) 0.301(3) 0.4402(13) 0.063(8) Uiso 1 1 d . . . . .
H15C H 0.641(4) 0.410(3) 0.3911(12) 0.053(7) Uiso 1 1 d . . . . .
C16 C 0.5812(3) 0.66371(17) 0.47683(8) 0.0286(4) Uani 1 1 d . . . . .
H16A H 0.492(4) 0.712(3) 0.4995(13) 0.059(8) Uiso 1 1 d . . . . .
H16B H 0.690(4) 0.688(3) 0.4902(13) 0.066(8) Uiso 1 1 d . . . . .
H16C H 0.567(4) 0.694(2) 0.4368(11) 0.049(7) Uiso 1 1 d . . . . .
C17 C 0.3068(3) 0.4413(2) 0.47268(8) 0.0324(4) Uani 1 1 d . . . . .
H17A H 0.279(3) 0.443(2) 0.4314(11) 0.045(7) Uiso 1 1 d . . . . .
H17B H 0.227(4) 0.501(3) 0.4935(13) 0.071(8) Uiso 1 1 d . . . . .
H17C H 0.282(4) 0.357(3) 0.4851(12) 0.062(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C15 1.864(2) . ?
Si1 C16 1.8641(17) . ?
Si1 C17 1.873(2) . ?
Si1 C1 1.9161(15) . ?
O1 C6 1.4273(17) . ?
O1 C7 1.4383(19) . ?
O2 C8 1.4300(18) . ?
O2 C7 1.4439(18) . ?
C1 C10 1.4988(19) . ?
C1 C2 1.500(2) . ?
C1 H1 0.982(19) . ?
C2 C3 1.344(2) . ?
C2 H2 0.96(2) . ?
C3 C4 1.455(2) . ?
C3 H3 0.96(2) . ?
C4 C10 1.359(2) . ?
C4 C5 1.511(2) . ?
C5 C6 1.523(2) . ?
C5 C11 1.534(2) . ?
C5 H5 0.972(19) . ?
C6 C8 1.509(2) . ?
C6 H6 0.970(18) . ?
C7 C12 1.511(2) . ?
C7 C13 1.514(2) . ?
C8 C9 1.5246(19) . ?
C8 H8 0.973(18) . ?
C9 C10 1.519(2) . ?
C9 C14 1.530(2) . ?
C9 H9 0.985(18) . ?
C11 H11A 0.98(2) . ?
C11 H11B 0.98(2) . ?
C11 H11C 0.99(2) . ?
C12 H12A 0.98(2) . ?
C12 H12B 0.99(2) . ?
C12 H12C 0.97(2) . ?
C13 H13A 1.00(2) . ?
C13 H13B 0.95(2) . ?
C13 H13C 0.98(2) . ?
C14 H14A 0.98(2) . ?
C14 H14B 0.94(2) . ?
C14 H14C 0.99(2) . ?
C15 H15A 0.90(3) . ?
C15 H15B 0.95(3) . ?
C15 H15C 0.98(3) . ?
C16 H16A 0.98(3) . ?
C16 H16B 0.90(3) . ?
C16 H16C 0.96(3) . ?
C17 H17A 0.96(3) . ?
C17 H17B 0.98(3) . ?
C17 H17C 0.93(3) . ?

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
C15 Si1 C16 110.66(10) . . ?
C15 Si1 C17 107.15(12) . . ?
C16 Si1 C17 111.12(9) . . ?
C15 Si1 C1 108.12(8) . . ?
C16 Si1 C1 109.42(8) . . ?
C17 Si1 C1 110.30(7) . . ?
C6 O1 C7 106.53(11) . . ?
C8 O2 C7 106.53(11) . . ?
C10 C1 C2 102.76(12) . . ?
C10 C1 Si1 111.51(10) . . ?
C2 C1 Si1 107.13(10) . . ?
C10 C1 H1 114.1(11) . . ?
C2 C1 H1 115.6(11) . . ?
Si1 C1 H1 105.7(11) . . ?
C3 C2 C1 109.46(14) . . ?
C3 C2 H2 128.2(13) . . ?
C1 C2 H2 122.3(13) . . ?
C2 C3 C4 109.44(14) . . ?
C2 C3 H3 128.0(11) . . ?
C4 C3 H3 122.5(11) . . ?
C10 C4 C3 108.96(13) . . ?
C10 C4 C5 126.03(14) . . ?
C3 C4 C5 125.01(14) . . ?
C4 C5 C6 104.52(12) . . ?
C4 C5 C11 112.46(13) . . ?
C6 C5 C11 113.82(13) . . ?
C4 C5 H5 108.7(11) . . ?
C6 C5 H5 111.2(11) . . ?
C11 C5 H5 106.2(11) . . ?
O1 C6 C8 101.74(12) . . ?
O1 C6 C5 115.09(12) . . ?
C8 C6 C5 111.59(12) . . ?
O1 C6 H6 110.4(10) . . ?
C8 C6 H6 109.3(11) . . ?
C5 C6 H6 108.5(11) . . ?
O1 C7 O2 106.56(12) . . ?
O1 C7 C12 110.77(14) . . ?
O2 C7 C12 108.14(13) . . ?
O1 C7 C13 107.56(14) . . ?
O2 C7 C13 110.49(13) . . ?
C12 C7 C13 113.12(14) . . ?
O2 C8 C6 101.96(11) . . ?
O2 C8 C9 115.18(12) . . ?
C6 C8 C9 112.33(12) . . ?
O2 C8 H8 110.3(10) . . ?
C6 C8 H8 108.6(11) . . ?
C9 C8 H8 108.3(10) . . ?
C10 C9 C8 104.51(12) . . ?
C10 C9 C14 112.45(12) . . ?
C8 C9 C14 114.27(12) . . ?
C10 C9 H9 109.4(11) . . ?
C8 C9 H9 109.3(11) . . ?
C14 C9 H9 106.8(11) . . ?
C4 C10 C1 109.11(13) . . ?
C4 C10 C9 125.48(13) . . ?
C1 C10 C9 125.41(13) . . ?
C5 C11 H11A 111.0(13) . . ?
C5 C11 H11B 111.5(13) . . ?
H11A C11 H11B 107.3(18) . . ?
C5 C11 H11C 110.7(13) . . ?
H11A C11 H11C 107.5(18) . . ?
H11B C11 H11C 108.8(18) . . ?
C7 C12 H12A 110.7(12) . . ?
C7 C12 H12B 109.7(13) . . ?
H12A C12 H12B 108.0(18) . . ?
C7 C12 H12C 108.8(13) . . ?
H12A C12 H12C 110.3(18) . . ?
H12B C12 H12C 109.3(17) . . ?
C7 C13 H13A 108.2(13) . . ?
C7 C13 H13B 109.9(13) . . ?
H13A C13 H13B 109.2(18) . . ?
C7 C13 H13C 110.9(13) . . ?
H13A C13 H13C 108.7(18) . . ?
H13B C13 H13C 109.9(18) . . ?
C9 C14 H14A 110.7(13) . . ?
C9 C14 H14B 112.4(14) . . ?
H14A C14 H14B 108.4(18) . . ?
C9 C14 H14C 111.2(12) . . ?
H14A C14 H14C 106.2(17) . . ?
H14B C14 H14C 107.7(18) . . ?
Si1 C15 H15A 108.7(17) . . ?
Si1 C15 H15B 112.0(17) . . ?
H15A C15 H15B 107(2) . . ?
Si1 C15 H15C 110.5(16) . . ?
H15A C15 H15C 106(2) . . ?
H15B C15 H15C 112(2) . . ?
Si1 C16 H16A 109.8(16) . . ?
Si1 C16 H16B 111.3(19) . . ?
H16A C16 H16B 108(2) . . ?
Si1 C16 H16C 113.7(15) . . ?
H16A C16 H16C 105(2) . . ?
H16B C16 H16C 109(2) . . ?
Si1 C17 H17A 111.3(15) . . ?
Si1 C17 H17B 111.1(18) . . ?
H17A C17 H17B 109(2) . . ?
Si1 C17 H17C 111.6(18) . . ?
H17A C17 H17C 105(2) . . ?
H17B C17 H17C 108(3) . . ?

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
C10 C1 C2 C3 -5.00(16) . . . . ?
Si1 C1 C2 C3 112.60(12) . . . . ?
C1 C2 C3 C4 3.42(17) . . . . ?
C2 C3 C4 C10 -0.21(17) . . . . ?
C2 C3 C4 C5 179.30(14) . . . . ?
C10 C4 C5 C6 18.16(19) . . . . ?
C3 C4 C5 C6 -161.26(14) . . . . ?
C10 C4 C5 C11 -105.79(17) . . . . ?
C3 C4 C5 C11 74.79(19) . . . . ?
C7 O1 C6 C8 34.06(15) . . . . ?
C7 O1 C6 C5 154.88(13) . . . . ?
C4 C5 C6 O1 -165.24(12) . . . . ?
C11 C5 C6 O1 -42.16(18) . . . . ?
C4 C5 C6 C8 -49.96(15) . . . . ?
C11 C5 C6 C8 73.11(17) . . . . ?
C6 O1 C7 O2 -14.91(16) . . . . ?
C6 O1 C7 C12 102.49(14) . . . . ?
C6 O1 C7 C13 -133.42(13) . . . . ?
C8 O2 C7 O1 -11.88(16) . . . . ?
C8 O2 C7 C12 -131.01(13) . . . . ?
C8 O2 C7 C13 104.68(15) . . . . ?
C7 O2 C8 C6 32.17(14) . . . . ?
C7 O2 C8 C9 154.09(12) . . . . ?
O1 C6 C8 O2 -40.66(14) . . . . ?
C5 C6 C8 O2 -163.88(12) . . . . ?
O1 C6 C8 C9 -164.51(12) . . . . ?
C5 C6 C8 C9 72.26(16) . . . . ?
O2 C8 C9 C10 -164.91(12) . . . . ?
C6 C8 C9 C10 -48.77(15) . . . . ?
O2 C8 C9 C14 -41.58(17) . . . . ?
C6 C8 C9 C14 74.56(16) . . . . ?
C3 C4 C10 C1 -3.09(16) . . . . ?
C5 C4 C10 C1 177.41(13) . . . . ?
C3 C4 C10 C9 177.18(13) . . . . ?
C5 C4 C10 C9 -2.3(2) . . . . ?
C2 C1 C10 C4 4.85(16) . . . . ?
Si1 C1 C10 C4 -109.60(12) . . . . ?
C2 C1 C10 C9 -175.42(13) . . . . ?
Si1 C1 C10 C9 70.13(16) . . . . ?
C8 C9 C10 C4 16.51(19) . . . . ?
C14 C9 C10 C4 -107.98(16) . . . . ?
C8 C9 C10 C1 -163.17(13) . . . . ?
C14 C9 C10 C1 72.33(17) . . . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1869893'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H43 Ir O2 Si'
_chemical_formula_sum            'C40 H43 Ir O2 Si'
_chemical_formula_weight         776.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.1531(2)
_cell_length_b                   14.0965(3)
_cell_length_c                   23.1228(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.019(2)
_cell_angle_gamma                90
_cell_volume                     3236.86(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    29042
_cell_measurement_theta_min      2.8060
_cell_measurement_theta_max      29.3840

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.883
_exptl_crystal_size_mid          0.593
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    4.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 14 -5 0.1800
10 -13 -12 0.2957
2 -19 -7 0.3519
-11 -12 6 0.4141
-13 6 13 0.6239
-11 -13 7 0.4114
9 15 -5 0.1697
-11 -13 6 0.4122
-4 19 5 0.3530
1 20 2 0.2680
3 -3 30 0.0829
-2 4 -30 0.0747
6 12 -24 0.1363
0 -15 20 0.2800
0 -17 -15 0.3178
6 -8 -29 0.1967
2 -5 -32 0.1233
-1 -8 -29 0.1634
0 7 30 0.1993
3 3 29 0.0799
-1 13 -23 0.1854
11 4 13 0.2381
10 8 -22 0.2065
2 -1 31 0.0801
-2 -6 31 0.1947
4 8 -30 0.0882
-2 1 -31 0.0378
-1 0 -32 0.0261
4 5 -31 0.0886
9 10 14 0.1683
-2 3 -30 0.0630

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  86.00   1.00    6.44    --   11.66  38.00 -30.00   99
  2  ω      2.00  86.00   1.00    6.44    --   11.66  38.00  90.00   84
  3  ω    -12.00  42.00   1.00    6.44    --   11.66  38.00  60.00   54
  4  ω    -44.00  40.00   1.00    6.44    --   11.66 -57.00 -90.00   84
  5  ω    -20.00  53.00   1.00    6.44    --   11.66 -99.00  30.00   73
  6  ω      7.00  71.00   1.00    6.44    --   11.66-132.00 124.00   64
  7  ω    -21.00  86.00   1.00    6.44    --   11.66  77.00-180.00  107
  8  ω     43.00  98.00   1.00    6.44    --   11.66 178.00 -90.00   55
  9  ω    -84.00 -59.00   1.00    6.44    --  -11.97 149.00 115.81   25
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            54468
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         29.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16010
_reflns_number_gt                15075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.824
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+1.4529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         16010
_refine_ls_number_parameters     803
_refine_ls_number_restraints     493
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.02752(3) 0.45143(2) 0.56261(2) 0.01214(8) Uani 1 1 d . . . . .
Si1 Si 0.1634(2) 0.65831(17) 0.62537(10) 0.0164(5) Uani 1 1 d . . . . .
O1 O 0.4065(6) 0.3989(4) 0.6082(2) 0.0176(12) Uani 1 1 d . . . . .
O2 O -0.0788(5) 0.5387(5) 0.3217(3) 0.0206(13) Uani 1 1 d . . . . .
C1 C 0.0708(8) 0.5946(7) 0.5589(4) 0.0158(18) Uani 1 1 d . U . . .
C2 C 0.1206(7) 0.5286(6) 0.5200(3) 0.0119(15) Uani 1 1 d . U . . .
C3 C 0.2702(8) 0.5172(6) 0.5208(4) 0.0148(17) Uani 1 1 d . U . . .
H3A H 0.294292 0.563097 0.492328 0.018 Uiso 1 1 calc R U . . .
H3B H 0.320807 0.535458 0.560602 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3187(7) 0.4210(6) 0.5066(3) 0.0118(16) Uani 1 1 d . U . . .
C5 C 0.3057(7) 0.3909(6) 0.4479(3) 0.0119(16) Uani 1 1 d . U . . .
C6 C 0.2494(7) 0.4573(6) 0.3989(3) 0.0120(14) Uani 1 1 d . U . . .
C7 C 0.1129(7) 0.4738(5) 0.3852(3) 0.0124(17) Uani 1 1 d . U . . .
C8 C 0.0191(8) 0.4342(6) 0.4218(4) 0.0152(17) Uani 1 1 d . U . . .
H8A H 0.051307 0.370836 0.436961 0.018 Uiso 1 1 calc R U . . .
H8B H -0.071930 0.426588 0.396637 0.018 Uiso 1 1 calc R U . . .
C9 C 0.0115(7) 0.4989(6) 0.4731(3) 0.0114(14) Uani 1 1 d . U . . .
C10 C -0.1066(8) 0.5438(6) 0.4825(4) 0.0145(16) Uani 1 1 d . U . . .
H10 H -0.193880 0.537535 0.458194 0.017 Uiso 1 1 calc R U . . .
C11 C -0.0726(8) 0.6004(6) 0.5349(4) 0.0170(17) Uani 1 1 d . U . . .
H11 H -0.134843 0.636318 0.551460 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0350(9) 0.7064(7) 0.6646(4) 0.025(2) Uani 1 1 d . . . . .
H12A H 0.079883 0.744164 0.698624 0.038 Uiso 1 1 calc R U . . .
H12B H -0.013762 0.653824 0.678253 0.038 Uiso 1 1 calc R U . . .
H12C H -0.028484 0.746587 0.637512 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2787(9) 0.5805(8) 0.6780(4) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.345396 0.552282 0.658027 0.043 Uiso 1 1 calc R U . . .
H13B H 0.226616 0.530094 0.691942 0.043 Uiso 1 1 calc R U . . .
H13C H 0.324942 0.618259 0.711790 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2668(9) 0.7571(6) 0.6029(4) 0.0234(19) Uani 1 1 d . . . . .
H14A H 0.209484 0.796913 0.573200 0.035 Uiso 1 1 calc R U . . .
H14B H 0.339843 0.730194 0.586281 0.035 Uiso 1 1 calc R U . . .
H14C H 0.305080 0.795630 0.637653 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3802(8) 0.3577(6) 0.5524(4) 0.0153(17) Uani 1 1 d . U . . .
C16 C 0.4165(8) 0.2670(6) 0.5411(4) 0.0176(17) Uani 1 1 d . U . . .
H16 H 0.455465 0.226465 0.572868 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3961(8) 0.2337(6) 0.4825(4) 0.0154(17) Uani 1 1 d . U . . .
C18 C 0.4280(9) 0.1404(7) 0.4696(4) 0.0197(19) Uani 1 1 d . U . . .
H18 H 0.463109 0.098144 0.500981 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4093(9) 0.1095(7) 0.4127(5) 0.023(2) Uani 1 1 d . U . . .
H19 H 0.429216 0.045475 0.404910 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3602(9) 0.1724(7) 0.3649(4) 0.023(2) Uani 1 1 d . U . . .
H20 H 0.350489 0.150955 0.325254 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3271(8) 0.2629(6) 0.3759(4) 0.0183(17) Uani 1 1 d . U . . .
H21 H 0.292176 0.304056 0.343860 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3445(8) 0.2973(6) 0.4356(4) 0.0157(17) Uani 1 1 d . U . . .
C23 C 0.4749(11) 0.3427(8) 0.6572(4) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.564498 0.325325 0.651103 0.048 Uiso 1 1 calc R U . . .
H23B H 0.422877 0.284970 0.660187 0.048 Uiso 1 1 calc R U . . .
H23C H 0.484016 0.379391 0.693833 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3383(7) 0.4997(7) 0.3659(3) 0.0145(15) Uani 1 1 d . U . . .
C25 C 0.4794(8) 0.4844(7) 0.3782(4) 0.0206(18) Uani 1 1 d . U . . .
H25 H 0.518816 0.443718 0.409879 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5597(8) 0.5275(6) 0.3452(4) 0.0172(17) Uani 1 1 d . U . . .
H26 H 0.653761 0.515224 0.353656 0.021 Uiso 1 1 calc R U . . .
C27 C 0.5048(9) 0.5894(7) 0.2992(4) 0.0210(19) Uani 1 1 d . U . . .
H27 H 0.561950 0.620455 0.277471 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3692(9) 0.6053(6) 0.2855(4) 0.0182(18) Uani 1 1 d . U . . .
H28 H 0.332758 0.646299 0.253579 0.022 Uiso 1 1 calc R U . . .
C29 C 0.2823(8) 0.5621(6) 0.3179(3) 0.0137(16) Uani 1 1 d . U . . .
C30 C 0.1405(8) 0.5757(6) 0.3030(4) 0.0166(17) Uani 1 1 d . U . . .
H30 H 0.102282 0.615123 0.270539 0.020 Uiso 1 1 calc R U . . .
C31 C 0.0595(8) 0.5328(7) 0.3348(4) 0.0177(17) Uani 1 1 d . U . . .
C32 C -0.1394(9) 0.5783(7) 0.2653(4) 0.0213(19) Uani 1 1 d . . . . .
H32A H -0.100721 0.548227 0.234430 0.032 Uiso 1 1 calc R U . . .
H32B H -0.122041 0.646708 0.265673 0.032 Uiso 1 1 calc R U . . .
H32C H -0.236737 0.567034 0.257297 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0461(10) 0.3291(7) 0.6747(4) 0.027(2) Uani 1 1 d . U . . .
H33A H 0.126303 0.329003 0.707494 0.032 Uiso 1 1 calc R U . . .
H33B H 0.005112 0.265170 0.672568 0.032 Uiso 1 1 calc R U . . .
C34 C -0.0558(10) 0.4023(8) 0.6881(4) 0.030(2) Uani 1 1 d . U . . .
H34A H -0.118460 0.371073 0.709697 0.036 Uiso 1 1 calc R U . . .
H34B H -0.007386 0.452913 0.713743 0.036 Uiso 1 1 calc R U . . .
C35 C -0.1348(9) 0.4457(7) 0.6317(4) 0.0228(18) Uani 1 1 d . U . . .
H35 H -0.180326 0.506599 0.637952 0.027 Uiso 1 1 calc R U . . .
C36 C -0.2063(9) 0.3907(7) 0.5807(4) 0.0214(19) Uani 1 1 d . U . . .
H36 H -0.291749 0.420288 0.558714 0.026 Uiso 1 1 calc R U . . .
C37 C -0.2083(10) 0.2828(7) 0.5833(5) 0.028(2) Uani 1 1 d . U . . .
H37A H -0.295137 0.259272 0.559977 0.034 Uiso 1 1 calc R U . . .
H37B H -0.201336 0.262434 0.624849 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0925(9) 0.2390(6) 0.5592(4) 0.0224(19) Uani 1 1 d . U . . .
H38A H -0.060276 0.181257 0.582278 0.027 Uiso 1 1 calc R U . . .
H38B H -0.126147 0.219772 0.517605 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0232(10) 0.3066(6) 0.5624(4) 0.0195(19) Uani 1 1 d . U . . .
H39 H 0.084878 0.290284 0.535279 0.023 Uiso 1 1 calc R U . . .
C40 C 0.0895(9) 0.3500(6) 0.6172(4) 0.0196(18) Uani 1 1 d . U . . .
H40 H 0.188861 0.358291 0.621406 0.024 Uiso 1 1 calc R U . . .
Ir2 Ir -0.08678(3) 0.49369(2) 0.93478(2) 0.01246(8) Uani 1 1 d . . . . .
Si2 Si 0.0573(2) 0.28035(18) 0.88530(11) 0.0190(5) Uani 1 1 d . . . . .
O3 O 0.3037(6) 0.5464(5) 0.8972(2) 0.0195(13) Uani 1 1 d . . . . .
O4 O 0.0683(5) 0.4188(4) 1.1770(2) 0.0152(12) Uani 1 1 d . . . . .
C41 C 0.0165(8) 0.3519(6) 0.9472(4) 0.0127(16) Uani 1 1 d . U . . .
C42 C 0.0986(8) 0.4214(6) 0.9836(4) 0.0145(17) Uani 1 1 d . U . . .
C43 C 0.2498(7) 0.4295(6) 0.9858(4) 0.0156(17) Uani 1 1 d . U . . .
H43A H 0.297241 0.385095 1.016263 0.019 Uiso 1 1 calc R U . . .
H43B H 0.266978 0.408127 0.947215 0.019 Uiso 1 1 calc R U . . .
C44 C 0.3113(7) 0.5267(6) 0.9987(3) 0.0127(15) Uani 1 1 d . U . . .
C45 C 0.3516(8) 0.5574(6) 1.0562(4) 0.0156(17) Uani 1 1 d . U . . .
C46 C 0.3355(7) 0.4947(6) 1.1061(3) 0.0124(14) Uani 1 1 d . U . . .
C47 C 0.2087(8) 0.4808(5) 1.1180(3) 0.0125(16) Uani 1 1 d . U . . .
C48 C 0.0855(7) 0.5213(6) 1.0786(4) 0.0125(16) Uani 1 1 d . U . . .
H48A H 0.108202 0.582768 1.062358 0.015 Uiso 1 1 calc R U . . .
H48B H 0.015817 0.533169 1.102003 0.015 Uiso 1 1 calc R U . . .
C49 C 0.0305(7) 0.4547(6) 1.0285(3) 0.0122(14) Uani 1 1 d . U . . .
C50 C -0.0944(8) 0.4094(6) 1.0186(3) 0.0147(16) Uani 1 1 d . U . . .
H50 H -0.160909 0.418115 1.041609 0.018 Uiso 1 1 calc R U . . .
C51 C -0.1073(8) 0.3477(6) 0.9686(4) 0.0164(17) Uani 1 1 d . U . . .
H51 H -0.183985 0.310488 0.952289 0.020 Uiso 1 1 calc R U . . .
C52 C -0.1049(9) 0.2322(7) 0.8417(4) 0.026(2) Uani 1 1 d . . . . .
H52A H -0.086152 0.179745 0.816822 0.039 Uiso 1 1 calc R U . . .
H52B H -0.153262 0.282498 0.816630 0.039 Uiso 1 1 calc R U . . .
H52C H -0.160289 0.209284 0.868796 0.039 Uiso 1 1 calc R U . . .
C53 C 0.1334(10) 0.3531(7) 0.8337(4) 0.027(2) Uani 1 1 d . . . . .
H53A H 0.215980 0.383066 0.855464 0.040 Uiso 1 1 calc R U . . .
H53B H 0.069384 0.402174 0.815781 0.040 Uiso 1 1 calc R U . . .
H53C H 0.154788 0.312289 0.802565 0.040 Uiso 1 1 calc R U . . .
C54 C 0.1805(9) 0.1836(7) 0.9150(4) 0.024(2) Uani 1 1 d . . . . .
H54A H 0.145806 0.146417 0.944444 0.037 Uiso 1 1 calc R U . . .
H54B H 0.267207 0.211833 0.933606 0.037 Uiso 1 1 calc R U . . .
H54C H 0.192694 0.142044 0.882569 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3343(8) 0.5879(7) 0.9526(4) 0.0165(17) Uani 1 1 d . U . . .
C56 C 0.3830(8) 0.6779(6) 0.9629(4) 0.0187(18) Uani 1 1 d . U . . .
H56 H 0.393731 0.717141 0.930836 0.022 Uiso 1 1 calc R U . . .
C57 C 0.4176(8) 0.7126(6) 1.0217(4) 0.0156(16) Uani 1 1 d . U . . .
C58 C 0.4644(9) 0.8062(7) 1.0348(5) 0.024(2) Uani 1 1 d . U . . .
H58 H 0.470181 0.848167 1.003284 0.029 Uiso 1 1 calc R U . . .
C59 C 0.5010(9) 0.8372(7) 1.0907(5) 0.023(2) Uani 1 1 d . U . . .
H59 H 0.531460 0.900657 1.098200 0.027 Uiso 1 1 calc R U . . .
C60 C 0.4945(9) 0.7771(7) 1.1380(5) 0.024(2) Uani 1 1 d . U . . .
H60 H 0.523527 0.799271 1.177422 0.029 Uiso 1 1 calc R U . . .
C61 C 0.4465(8) 0.6856(7) 1.1282(4) 0.0209(19) Uani 1 1 d . U . . .
H61 H 0.440693 0.645669 1.160612 0.025 Uiso 1 1 calc R U . . .
C62 C 0.4058(8) 0.6513(6) 1.0693(4) 0.0166(17) Uani 1 1 d . U . . .
C63 C 0.3242(11) 0.6029(9) 0.8486(4) 0.037(3) Uani 1 1 d . . . . .
H63A H 0.302569 0.565451 0.812096 0.056 Uiso 1 1 calc R U . . .
H63B H 0.418498 0.623222 0.855420 0.056 Uiso 1 1 calc R U . . .
H63C H 0.265657 0.658789 0.844788 0.056 Uiso 1 1 calc R U . . .
C64 C 0.4509(7) 0.4469(7) 1.1401(3) 0.0142(15) Uani 1 1 d . U . . .
C65 C 0.5804(7) 0.4529(7) 1.1256(3) 0.0178(16) Uani 1 1 d . U . . .
H65 H 0.593427 0.491761 1.093743 0.021 Uiso 1 1 calc R U . . .
C66 C 0.6865(8) 0.4024(7) 1.1580(4) 0.0206(18) Uani 1 1 d . U . . .
H66 H 0.772209 0.405297 1.147727 0.025 Uiso 1 1 calc R U . . .
C67 C 0.6692(9) 0.3466(7) 1.2060(4) 0.023(2) Uani 1 1 d . U . . .
H67 H 0.744091 0.313741 1.228699 0.028 Uiso 1 1 calc R U . . .
C68 C 0.5468(8) 0.3391(6) 1.2204(4) 0.0183(18) Uani 1 1 d . U . . .
H68 H 0.536502 0.299961 1.252667 0.022 Uiso 1 1 calc R U . . .
C69 C 0.4354(8) 0.3882(6) 1.1883(4) 0.0153(16) Uani 1 1 d . U . . .
C70 C 0.3044(8) 0.3787(6) 1.2019(3) 0.0136(16) Uani 1 1 d . U . . .
H70 H 0.292980 0.341094 1.234611 0.016 Uiso 1 1 calc R U . . .
C71 C 0.1967(8) 0.4233(6) 1.1681(3) 0.0130(16) Uani 1 1 d . U . . .
C72 C 0.0505(9) 0.3610(6) 1.2267(4) 0.0187(18) Uani 1 1 d . . . . .
H72A H 0.072335 0.294890 1.219656 0.028 Uiso 1 1 calc R U . . .
H72B H -0.043232 0.365247 1.231156 0.028 Uiso 1 1 calc R U . . .
H72C H 0.110318 0.383924 1.262851 0.028 Uiso 1 1 calc R U . . .
C73 C -0.0300(9) 0.6356(6) 0.9233(4) 0.0206(19) Uani 1 1 d . U . . .
H73 H 0.060433 0.653027 0.947332 0.025 Uiso 1 1 calc R U . . .
C74 C -0.0246(9) 0.5819(7) 0.8724(4) 0.024(2) Uani 1 1 d . U . . .
H74 H 0.068938 0.568806 0.867076 0.028 Uiso 1 1 calc R U . . .
C75 C -0.1285(10) 0.5954(7) 0.8136(4) 0.025(2) Uani 1 1 d . U . . .
H75A H -0.165532 0.660533 0.811789 0.030 Uiso 1 1 calc R U . . .
H75B H -0.083168 0.587232 0.779890 0.030 Uiso 1 1 calc R U . . .
C76 C -0.2426(9) 0.5240(7) 0.8085(4) 0.025(2) Uani 1 1 d . U . . .
H76A H -0.221694 0.467675 0.786434 0.030 Uiso 1 1 calc R U . . .
H76B H -0.326567 0.552687 0.785685 0.030 Uiso 1 1 calc R U . . .
C77 C -0.2652(8) 0.4926(8) 0.8693(4) 0.0209(17) Uani 1 1 d . U . . .
H77 H -0.319677 0.433316 0.868412 0.025 Uiso 1 1 calc R U . . .
C78 C -0.2795(8) 0.5576(6) 0.9150(4) 0.0160(17) Uani 1 1 d . U . . .
H78 H -0.341548 0.534911 0.940411 0.019 Uiso 1 1 calc R U . . .
C79 C -0.2803(9) 0.6660(7) 0.9067(4) 0.024(2) Uani 1 1 d . U . . .
H79A H -0.339307 0.695392 0.930811 0.029 Uiso 1 1 calc R U . . .
H79B H -0.317214 0.681631 0.864702 0.029 Uiso 1 1 calc R U . . .
C80 C -0.1366(10) 0.7071(7) 0.9253(4) 0.025(2) Uani 1 1 d . U . . .
H80A H -0.126494 0.760552 0.898831 0.030 Uiso 1 1 calc R U . . .
H80B H -0.124234 0.732432 0.966060 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C40 2.104(9) . ?
Ir1 C39 2.106(9) . ?
Ir1 C35 2.115(8) . ?
Ir1 C36 2.125(8) . ?
Ir1 C11 2.215(8) . ?
Ir1 C2 2.243(7) . ?
Ir1 C1 2.261(9) . ?
Ir1 C10 2.269(8) . ?
Ir1 C9 2.286(7) . ?
Si1 C1 1.857(10) . ?
Si1 C13 1.860(10) . ?
Si1 C12 1.864(9) . ?
Si1 C14 1.881(9) . ?
O1 C15 1.389(10) . ?
O1 C23 1.439(11) . ?
O2 C31 1.377(10) . ?
O2 C32 1.434(11) . ?
C1 C11 1.449(12) . ?
C1 C2 1.457(12) . ?
C2 C9 1.441(11) . ?
C2 C3 1.523(10) . ?
C3 C4 1.502(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.403(11) . ?
C4 C15 1.424(12) . ?
C5 C22 1.423(12) . ?
C5 C6 1.489(11) . ?
C6 C7 1.376(10) . ?
C6 C24 1.428(10) . ?
C7 C31 1.442(12) . ?
C7 C8 1.507(10) . ?
C8 C9 1.512(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.413(11) . ?
C10 C11 1.431(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.371(12) . ?
C16 C17 1.408(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(13) . ?
C17 C22 1.420(12) . ?
C18 C19 1.359(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.357(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.437(12) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.417(11) . ?
C24 C29 1.437(12) . ?
C25 C26 1.370(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(11) . ?
C30 C31 1.354(11) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.514(12) . ?
C33 C34 1.537(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.471(13) . ?
C35 H35 1.0000 . ?
C36 C37 1.523(13) . ?
C36 H36 1.0000 . ?
C37 C38 1.532(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.502(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.443(13) . ?
C39 H39 1.0000 . ?
C40 H40 1.0000 . ?
Ir2 C74 2.099(8) . ?
Ir2 C77 2.106(8) . ?
Ir2 C73 2.114(9) . ?
Ir2 C78 2.116(8) . ?
Ir2 C51 2.226(8) . ?
Ir2 C42 2.230(8) . ?
Ir2 C41 2.248(9) . ?
Ir2 C50 2.289(8) . ?
Ir2 C49 2.312(7) . ?
Si2 C53 1.859(9) . ?
Si2 C41 1.867(9) . ?
Si2 C52 1.870(9) . ?
Si2 C54 1.882(10) . ?
O3 C55 1.384(10) . ?
O3 C63 1.428(10) . ?
O4 C71 1.363(9) . ?
O4 C72 1.449(9) . ?
C41 C42 1.439(12) . ?
C41 C51 1.444(11) . ?
C42 C49 1.441(10) . ?
C42 C43 1.529(10) . ?
C43 C44 1.509(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.377(12) . ?
C44 C55 1.429(11) . ?
C45 C62 1.441(12) . ?
C45 C46 1.488(11) . ?
C46 C47 1.385(10) . ?
C46 C64 1.436(11) . ?
C47 C71 1.439(11) . ?
C47 C48 1.499(11) . ?
C48 C49 1.505(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.396(11) . ?
C50 C51 1.430(12) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.364(13) . ?
C56 C57 1.419(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.414(13) . ?
C57 C62 1.423(11) . ?
C58 C59 1.342(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(14) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.423(12) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.424(11) . ?
C64 C65 1.424(10) . ?
C65 C66 1.376(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.357(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.400(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.435(11) . ?
C70 C71 1.360(11) . ?
C70 H70 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.410(14) . ?
C73 C80 1.487(13) . ?
C73 H73 1.0000 . ?
C74 C75 1.550(13) . ?
C74 H74 1.0000 . ?
C75 C76 1.521(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.536(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.429(12) . ?
C77 H77 1.0000 . ?
C78 C79 1.540(12) . ?
C78 H78 1.0000 . ?
C79 C80 1.545(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Ir1 C39 40.1(4) . . ?
C40 Ir1 C35 80.5(3) . . ?
C39 Ir1 C35 97.4(4) . . ?
C40 Ir1 C36 90.4(3) . . ?
C39 Ir1 C36 80.2(4) . . ?
C35 Ir1 C36 40.6(4) . . ?
C40 Ir1 C11 151.0(3) . . ?
C39 Ir1 C11 162.6(3) . . ?
C35 Ir1 C11 98.4(3) . . ?
C36 Ir1 C11 107.7(3) . . ?
C40 Ir1 C2 104.3(3) . . ?
C39 Ir1 C2 106.4(3) . . ?
C35 Ir1 C2 148.0(3) . . ?
C36 Ir1 C2 163.6(3) . . ?
C11 Ir1 C2 62.0(3) . . ?
C40 Ir1 C1 115.5(3) . . ?
C39 Ir1 C1 139.0(4) . . ?
C35 Ir1 C1 111.3(3) . . ?
C36 Ir1 C1 140.2(3) . . ?
C11 Ir1 C1 37.7(3) . . ?
C2 Ir1 C1 37.7(3) . . ?
C40 Ir1 C10 160.0(3) . . ?
C39 Ir1 C10 126.8(3) . . ?
C35 Ir1 C10 119.2(3) . . ?
C36 Ir1 C10 102.7(3) . . ?
C11 Ir1 C10 37.2(3) . . ?
C2 Ir1 C10 61.3(3) . . ?
C1 Ir1 C10 62.7(3) . . ?
C40 Ir1 C9 124.0(3) . . ?
C39 Ir1 C9 101.1(3) . . ?
C35 Ir1 C9 155.3(3) . . ?
C36 Ir1 C9 127.7(3) . . ?
C11 Ir1 C9 61.7(3) . . ?
C2 Ir1 C9 37.1(3) . . ?
C1 Ir1 C9 62.9(3) . . ?
C10 Ir1 C9 36.1(3) . . ?
C1 Si1 C13 113.4(5) . . ?
C1 Si1 C12 107.1(4) . . ?
C13 Si1 C12 107.7(4) . . ?
C1 Si1 C14 110.2(4) . . ?
C13 Si1 C14 107.8(5) . . ?
C12 Si1 C14 110.6(4) . . ?
C15 O1 C23 118.1(7) . . ?
C31 O2 C32 116.6(7) . . ?
C11 C1 C2 104.4(7) . . ?
C11 C1 Si1 125.8(6) . . ?
C2 C1 Si1 129.7(6) . . ?
C11 C1 Ir1 69.4(5) . . ?
C2 C1 Ir1 70.4(5) . . ?
Si1 C1 Ir1 123.5(4) . . ?
C9 C2 C1 109.8(7) . . ?
C9 C2 C3 125.9(7) . . ?
C1 C2 C3 122.2(7) . . ?
C9 C2 Ir1 73.1(4) . . ?
C1 C2 Ir1 71.8(4) . . ?
C3 C2 Ir1 134.5(5) . . ?
C4 C3 C2 117.6(7) . . ?
C4 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C5 C4 C15 117.9(7) . . ?
C5 C4 C3 121.0(7) . . ?
C15 C4 C3 121.1(7) . . ?
C4 C5 C22 120.0(7) . . ?
C4 C5 C6 119.4(7) . . ?
C22 C5 C6 120.6(7) . . ?
C7 C6 C24 121.7(7) . . ?
C7 C6 C5 119.3(7) . . ?
C24 C6 C5 119.0(7) . . ?
C6 C7 C31 118.3(7) . . ?
C6 C7 C8 122.2(7) . . ?
C31 C7 C8 119.5(7) . . ?
C7 C8 C9 111.1(6) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C2 107.3(7) . . ?
C10 C9 C8 125.1(7) . . ?
C2 C9 C8 127.5(7) . . ?
C10 C9 Ir1 71.3(4) . . ?
C2 C9 Ir1 69.8(4) . . ?
C8 C9 Ir1 125.5(6) . . ?
C9 C10 C11 108.5(7) . . ?
C9 C10 Ir1 72.6(4) . . ?
C11 C10 Ir1 69.4(5) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
Ir1 C10 H10 123.9 . . ?
C10 C11 C1 109.8(7) . . ?
C10 C11 Ir1 73.5(5) . . ?
C1 C11 Ir1 72.9(5) . . ?
C10 C11 H11 125.1 . . ?
C1 C11 H11 125.1 . . ?
Ir1 C11 H11 120.3 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O1 124.0(8) . . ?
C16 C15 C4 122.4(8) . . ?
O1 C15 C4 113.4(7) . . ?
C15 C16 C17 120.2(8) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 121.5(8) . . ?
C18 C17 C22 119.6(8) . . ?
C16 C17 C22 118.8(8) . . ?
C19 C18 C17 121.0(9) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.4(9) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.9(9) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.8(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C5 120.4(8) . . ?
C17 C22 C21 118.2(8) . . ?
C5 C22 C21 121.4(8) . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C6 123.6(8) . . ?
C25 C24 C29 118.0(7) . . ?
C6 C24 C29 118.4(7) . . ?
C26 C25 C24 120.9(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.1(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 121.8(8) . . ?
C28 C29 C24 119.0(7) . . ?
C30 C29 C24 119.2(7) . . ?
C31 C30 C29 120.5(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 O2 124.1(8) . . ?
C30 C31 C7 121.8(8) . . ?
O2 C31 C7 114.1(7) . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C33 C34 112.2(8) . . ?
C40 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C40 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 110.9(7) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 124.4(9) . . ?
C36 C35 Ir1 70.1(4) . . ?
C34 C35 Ir1 113.8(6) . . ?
C36 C35 H35 113.7 . . ?
C34 C35 H35 113.7 . . ?
Ir1 C35 H35 113.7 . . ?
C35 C36 C37 120.1(9) . . ?
C35 C36 Ir1 69.3(5) . . ?
C37 C36 Ir1 115.4(6) . . ?
C35 C36 H36 114.8 . . ?
C37 C36 H36 114.8 . . ?
Ir1 C36 H36 114.8 . . ?
C36 C37 C38 111.7(7) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 112.3(8) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 121.9(8) . . ?
C40 C39 Ir1 69.9(5) . . ?
C38 C39 Ir1 115.2(6) . . ?
C40 C39 H39 114.2 . . ?
C38 C39 H39 114.2 . . ?
Ir1 C39 H39 114.2 . . ?
C39 C40 C33 121.5(8) . . ?
C39 C40 Ir1 70.0(5) . . ?
C33 C40 Ir1 115.3(6) . . ?
C39 C40 H40 114.2 . . ?
C33 C40 H40 114.2 . . ?
Ir1 C40 H40 114.2 . . ?
C74 Ir2 C77 81.2(4) . . ?
C74 Ir2 C73 39.1(4) . . ?
C77 Ir2 C73 97.6(4) . . ?
C74 Ir2 C78 89.8(3) . . ?
C77 Ir2 C78 39.6(3) . . ?
C73 Ir2 C78 80.4(3) . . ?
C74 Ir2 C51 148.5(3) . . ?
C77 Ir2 C51 96.7(4) . . ?
C73 Ir2 C51 165.2(3) . . ?
C78 Ir2 C51 108.7(3) . . ?
C74 Ir2 C42 106.0(3) . . ?
C77 Ir2 C42 150.5(3) . . ?
C73 Ir2 C42 105.8(3) . . ?
C78 Ir2 C42 161.7(3) . . ?
C51 Ir2 C42 62.0(3) . . ?
C74 Ir2 C41 114.6(3) . . ?
C77 Ir2 C41 113.2(4) . . ?
C73 Ir2 C41 136.5(3) . . ?
C78 Ir2 C41 142.4(3) . . ?
C51 Ir2 C41 37.7(3) . . ?
C42 Ir2 C41 37.5(3) . . ?
C74 Ir2 C50 163.3(3) . . ?
C77 Ir2 C50 115.4(3) . . ?
C73 Ir2 C50 131.0(3) . . ?
C78 Ir2 C50 102.2(3) . . ?
C51 Ir2 C50 36.9(3) . . ?
C42 Ir2 C50 60.5(3) . . ?
C41 Ir2 C50 61.8(3) . . ?
C74 Ir2 C49 128.0(3) . . ?
C77 Ir2 C49 150.5(3) . . ?
C73 Ir2 C49 104.0(3) . . ?
C78 Ir2 C49 125.2(3) . . ?
C51 Ir2 C49 61.2(3) . . ?
C42 Ir2 C49 37.0(3) . . ?
C41 Ir2 C49 62.2(3) . . ?
C50 Ir2 C49 35.3(3) . . ?
C53 Si2 C41 112.5(4) . . ?
C53 Si2 C52 106.9(4) . . ?
C41 Si2 C52 107.3(4) . . ?
C53 Si2 C54 107.5(4) . . ?
C41 Si2 C54 110.4(4) . . ?
C52 Si2 C54 112.2(4) . . ?
C55 O3 C63 116.8(8) . . ?
C71 O4 C72 115.3(6) . . ?
C42 C41 C51 105.5(7) . . ?
C42 C41 Si2 128.4(6) . . ?
C51 C41 Si2 126.1(6) . . ?
C42 C41 Ir2 70.6(5) . . ?
C51 C41 Ir2 70.4(5) . . ?
Si2 C41 Ir2 123.6(4) . . ?
C41 C42 C49 109.6(7) . . ?
C41 C42 C43 121.7(7) . . ?
C49 C42 C43 125.6(7) . . ?
C41 C42 Ir2 71.9(5) . . ?
C49 C42 Ir2 74.6(4) . . ?
C43 C42 Ir2 135.9(5) . . ?
C44 C43 C42 116.4(7) . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C55 117.9(8) . . ?
C45 C44 C43 120.4(7) . . ?
C55 C44 C43 121.7(7) . . ?
C44 C45 C62 121.0(8) . . ?
C44 C45 C46 120.1(8) . . ?
C62 C45 C46 118.8(7) . . ?
C47 C46 C64 120.7(7) . . ?
C47 C46 C45 119.6(7) . . ?
C64 C46 C45 119.6(6) . . ?
C46 C47 C71 118.6(7) . . ?
C46 C47 C48 121.2(7) . . ?
C71 C47 C48 120.2(6) . . ?
C47 C48 C49 111.0(6) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C42 106.8(7) . . ?
C50 C49 C48 126.2(6) . . ?
C42 C49 C48 126.9(7) . . ?
C50 C49 Ir2 71.5(4) . . ?
C42 C49 Ir2 68.4(4) . . ?
C48 C49 Ir2 127.5(6) . . ?
C49 C50 C51 109.7(7) . . ?
C49 C50 Ir2 73.2(4) . . ?
C51 C50 Ir2 69.2(4) . . ?
C49 C50 H50 125.1 . . ?
C51 C50 H50 125.1 . . ?
Ir2 C50 H50 124.0 . . ?
C50 C51 C41 108.2(7) . . ?
C50 C51 Ir2 73.9(5) . . ?
C41 C51 Ir2 72.0(5) . . ?
C50 C51 H51 125.9 . . ?
C41 C51 H51 125.9 . . ?
Ir2 C51 H51 120.0 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O3 123.9(8) . . ?
C56 C55 C44 122.7(8) . . ?
O3 C55 C44 113.3(8) . . ?
C55 C56 C57 119.8(8) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 122.2(8) . . ?
C58 C57 C62 118.7(8) . . ?
C56 C57 C62 119.1(8) . . ?
C59 C58 C57 121.6(9) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 120.5(9) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 120.7(9) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 119.9(9) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C57 C62 C61 118.5(8) . . ?
C57 C62 C45 119.1(8) . . ?
C61 C62 C45 122.3(8) . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 118.5(7) . . ?
C69 C64 C46 119.4(7) . . ?
C65 C64 C46 122.1(7) . . ?
C66 C65 C64 119.9(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.6(8) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C68 C67 C66 120.8(8) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.7(8) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C64 119.6(7) . . ?
C68 C69 C70 121.4(8) . . ?
C64 C69 C70 119.0(7) . . ?
C71 C70 C69 120.1(7) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 O4 124.8(7) . . ?
C70 C71 C47 122.0(7) . . ?
O4 C71 C47 113.1(7) . . ?
O4 C72 H72A 109.5 . . ?
O4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C80 123.1(8) . . ?
C74 C73 Ir2 69.9(5) . . ?
C80 C73 Ir2 114.7(6) . . ?
C74 C73 H73 113.9 . . ?
C80 C73 H73 113.9 . . ?
Ir2 C73 H73 113.9 . . ?
C73 C74 C75 122.0(8) . . ?
C73 C74 Ir2 71.0(5) . . ?
C75 C74 Ir2 115.4(6) . . ?
C73 C74 H74 113.9 . . ?
C75 C74 H74 113.9 . . ?
Ir2 C74 H74 113.9 . . ?
C76 C75 C74 110.8(7) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 C77 112.1(7) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 123.3(9) . . ?
C78 C77 Ir2 70.6(5) . . ?
C76 C77 Ir2 112.7(6) . . ?
C78 C77 H77 114.2 . . ?
C76 C77 H77 114.2 . . ?
Ir2 C77 H77 114.2 . . ?
C77 C78 C79 122.9(8) . . ?
C77 C78 Ir2 69.8(5) . . ?
C79 C78 Ir2 115.5(6) . . ?
C77 C78 H78 113.8 . . ?
C79 C78 H78 113.8 . . ?
Ir2 C78 H78 113.8 . . ?
C78 C79 C80 110.9(7) . . ?
C78 C79 H79A 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 108.0 . . ?
C73 C80 C79 112.8(8) . . ?
C73 C80 H80A 109.0 . . ?
C79 C80 H80A 109.0 . . ?
C73 C80 H80B 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?

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
C13 Si1 C1 C11 131.9(8) . . . . ?
C12 Si1 C1 C11 13.1(9) . . . . ?
C14 Si1 C1 C11 -107.2(8) . . . . ?
C13 Si1 C1 C2 -47.3(9) . . . . ?
C12 Si1 C1 C2 -166.0(8) . . . . ?
C14 Si1 C1 C2 73.7(9) . . . . ?
C13 Si1 C1 Ir1 44.3(6) . . . . ?
C12 Si1 C1 Ir1 -74.4(6) . . . . ?
C14 Si1 C1 Ir1 165.2(4) . . . . ?
C11 C1 C2 C9 2.2(9) . . . . ?
Si1 C1 C2 C9 -178.6(6) . . . . ?
Ir1 C1 C2 C9 63.7(6) . . . . ?
C11 C1 C2 C3 166.8(7) . . . . ?
Si1 C1 C2 C3 -14.0(12) . . . . ?
Ir1 C1 C2 C3 -131.7(7) . . . . ?
C11 C1 C2 Ir1 -61.5(5) . . . . ?
Si1 C1 C2 Ir1 117.8(7) . . . . ?
C9 C2 C3 C4 -49.8(11) . . . . ?
C1 C2 C3 C4 148.1(8) . . . . ?
Ir1 C2 C3 C4 52.2(11) . . . . ?
C2 C3 C4 C5 81.6(9) . . . . ?
C2 C3 C4 C15 -98.9(9) . . . . ?
C15 C4 C5 C22 4.4(11) . . . . ?
C3 C4 C5 C22 -176.0(7) . . . . ?
C15 C4 C5 C6 -176.3(7) . . . . ?
C3 C4 C5 C6 3.2(11) . . . . ?
C4 C5 C6 C7 -76.2(10) . . . . ?
C22 C5 C6 C7 103.0(9) . . . . ?
C4 C5 C6 C24 106.0(9) . . . . ?
C22 C5 C6 C24 -74.8(10) . . . . ?
C24 C6 C7 C31 2.2(12) . . . . ?
C5 C6 C7 C31 -175.5(7) . . . . ?
C24 C6 C7 C8 -176.3(7) . . . . ?
C5 C6 C7 C8 6.0(11) . . . . ?
C6 C7 C8 C9 85.9(9) . . . . ?
C31 C7 C8 C9 -92.6(9) . . . . ?
C1 C2 C9 C10 -1.1(9) . . . . ?
C3 C2 C9 C10 -165.0(7) . . . . ?
Ir1 C2 C9 C10 61.8(5) . . . . ?
C1 C2 C9 C8 177.2(8) . . . . ?
C3 C2 C9 C8 13.3(13) . . . . ?
Ir1 C2 C9 C8 -119.9(8) . . . . ?
C1 C2 C9 Ir1 -62.9(6) . . . . ?
C3 C2 C9 Ir1 133.2(8) . . . . ?
C7 C8 C9 C10 119.0(8) . . . . ?
C7 C8 C9 C2 -59.0(11) . . . . ?
C7 C8 C9 Ir1 -149.9(5) . . . . ?
C2 C9 C10 C11 -0.5(9) . . . . ?
C8 C9 C10 C11 -178.9(7) . . . . ?
Ir1 C9 C10 C11 60.3(6) . . . . ?
C2 C9 C10 Ir1 -60.8(5) . . . . ?
C8 C9 C10 Ir1 120.8(8) . . . . ?
C9 C10 C11 C1 1.9(9) . . . . ?
Ir1 C10 C11 C1 64.3(6) . . . . ?
C9 C10 C11 Ir1 -62.4(6) . . . . ?
C2 C1 C11 C10 -2.5(9) . . . . ?
Si1 C1 C11 C10 178.2(6) . . . . ?
Ir1 C1 C11 C10 -64.7(6) . . . . ?
C2 C1 C11 Ir1 62.2(6) . . . . ?
Si1 C1 C11 Ir1 -117.1(7) . . . . ?
C23 O1 C15 C16 -0.6(12) . . . . ?
C23 O1 C15 C4 -176.9(7) . . . . ?
C5 C4 C15 C16 -5.3(12) . . . . ?
C3 C4 C15 C16 175.1(7) . . . . ?
C5 C4 C15 O1 171.0(7) . . . . ?
C3 C4 C15 O1 -8.6(10) . . . . ?
O1 C15 C16 C17 -174.5(7) . . . . ?
C4 C15 C16 C17 1.4(12) . . . . ?
C15 C16 C17 C18 -177.9(8) . . . . ?
C15 C16 C17 C22 3.4(12) . . . . ?
C16 C17 C18 C19 -179.2(8) . . . . ?
C22 C17 C18 C19 -0.5(13) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C19 C20 C21 -2.3(14) . . . . ?
C19 C20 C21 C22 1.7(13) . . . . ?
C18 C17 C22 C5 177.1(7) . . . . ?
C16 C17 C22 C5 -4.2(11) . . . . ?
C18 C17 C22 C21 -0.2(11) . . . . ?
C16 C17 C22 C21 178.6(7) . . . . ?
C4 C5 C22 C17 0.2(11) . . . . ?
C6 C5 C22 C17 -179.0(7) . . . . ?
C4 C5 C22 C21 177.3(7) . . . . ?
C6 C5 C22 C21 -1.9(11) . . . . ?
C20 C21 C22 C17 -0.4(12) . . . . ?
C20 C21 C22 C5 -177.6(8) . . . . ?
C7 C6 C24 C25 -179.7(8) . . . . ?
C5 C6 C24 C25 -2.0(13) . . . . ?
C7 C6 C24 C29 1.0(12) . . . . ?
C5 C6 C24 C29 178.7(7) . . . . ?
C6 C24 C25 C26 -179.6(8) . . . . ?
C29 C24 C25 C26 -0.4(13) . . . . ?
C24 C25 C26 C27 1.4(14) . . . . ?
C25 C26 C27 C28 -2.0(14) . . . . ?
C26 C27 C28 C29 1.5(14) . . . . ?
C27 C28 C29 C30 -178.0(8) . . . . ?
C27 C28 C29 C24 -0.5(13) . . . . ?
C25 C24 C29 C28 -0.1(12) . . . . ?
C6 C24 C29 C28 179.2(8) . . . . ?
C25 C24 C29 C30 177.5(8) . . . . ?
C6 C24 C29 C30 -3.2(12) . . . . ?
C28 C29 C30 C31 179.7(8) . . . . ?
C24 C29 C30 C31 2.1(12) . . . . ?
C29 C30 C31 O2 -176.8(8) . . . . ?
C29 C30 C31 C7 1.2(13) . . . . ?
C32 O2 C31 C30 11.5(13) . . . . ?
C32 O2 C31 C7 -166.6(7) . . . . ?
C6 C7 C31 C30 -3.4(12) . . . . ?
C8 C7 C31 C30 175.2(8) . . . . ?
C6 C7 C31 O2 174.8(7) . . . . ?
C8 C7 C31 O2 -6.6(11) . . . . ?
C40 C33 C34 C35 26.9(12) . . . . ?
C33 C34 C35 C36 51.9(12) . . . . ?
C33 C34 C35 Ir1 -29.5(11) . . . . ?
C34 C35 C36 C37 2.4(12) . . . . ?
Ir1 C35 C36 C37 108.2(8) . . . . ?
C34 C35 C36 Ir1 -105.8(8) . . . . ?
C35 C36 C37 C38 -92.2(10) . . . . ?
Ir1 C36 C37 C38 -12.3(11) . . . . ?
C36 C37 C38 C39 23.5(12) . . . . ?
C37 C38 C39 C40 56.2(12) . . . . ?
C37 C38 C39 Ir1 -24.9(10) . . . . ?
C38 C39 C40 C33 0.3(13) . . . . ?
Ir1 C39 C40 C33 108.1(8) . . . . ?
C38 C39 C40 Ir1 -107.8(8) . . . . ?
C34 C33 C40 C39 -93.9(11) . . . . ?
C34 C33 C40 Ir1 -12.8(11) . . . . ?
C53 Si2 C41 C42 -45.6(9) . . . . ?
C52 Si2 C41 C42 -162.9(8) . . . . ?
C54 Si2 C41 C42 74.5(9) . . . . ?
C53 Si2 C41 C51 134.6(8) . . . . ?
C52 Si2 C41 C51 17.2(9) . . . . ?
C54 Si2 C41 C51 -105.3(8) . . . . ?
C53 Si2 C41 Ir2 45.4(6) . . . . ?
C52 Si2 C41 Ir2 -71.9(6) . . . . ?
C54 Si2 C41 Ir2 165.5(4) . . . . ?
C51 C41 C42 C49 3.5(9) . . . . ?
Si2 C41 C42 C49 -176.3(6) . . . . ?
Ir2 C41 C42 C49 65.6(6) . . . . ?
C51 C41 C42 C43 164.6(7) . . . . ?
Si2 C41 C42 C43 -15.3(12) . . . . ?
Ir2 C41 C42 C43 -133.3(7) . . . . ?
C51 C41 C42 Ir2 -62.1(6) . . . . ?
Si2 C41 C42 Ir2 118.0(7) . . . . ?
C41 C42 C43 C44 150.9(7) . . . . ?
C49 C42 C43 C44 -51.2(11) . . . . ?
Ir2 C42 C43 C44 54.4(11) . . . . ?
C42 C43 C44 C45 84.4(9) . . . . ?
C42 C43 C44 C55 -98.0(9) . . . . ?
C55 C44 C45 C62 4.7(11) . . . . ?
C43 C44 C45 C62 -177.7(7) . . . . ?
C55 C44 C45 C46 -177.3(7) . . . . ?
C43 C44 C45 C46 0.4(11) . . . . ?
C44 C45 C46 C47 -74.3(10) . . . . ?
C62 C45 C46 C47 103.7(9) . . . . ?
C44 C45 C46 C64 103.6(10) . . . . ?
C62 C45 C46 C64 -78.3(10) . . . . ?
C64 C46 C47 C71 4.9(12) . . . . ?
C45 C46 C47 C71 -177.2(7) . . . . ?
C64 C46 C47 C48 -172.9(8) . . . . ?
C45 C46 C47 C48 5.0(12) . . . . ?
C46 C47 C48 C49 87.3(9) . . . . ?
C71 C47 C48 C49 -90.5(8) . . . . ?
C41 C42 C49 C50 -2.4(9) . . . . ?
C43 C42 C49 C50 -162.5(7) . . . . ?
Ir2 C42 C49 C50 61.5(6) . . . . ?
C41 C42 C49 C48 174.6(8) . . . . ?
C43 C42 C49 C48 14.5(13) . . . . ?
Ir2 C42 C49 C48 -121.5(8) . . . . ?
C41 C42 C49 Ir2 -63.9(6) . . . . ?
C43 C42 C49 Ir2 136.0(8) . . . . ?
C47 C48 C49 C50 115.8(9) . . . . ?
C47 C48 C49 C42 -60.6(10) . . . . ?
C47 C48 C49 Ir2 -150.4(5) . . . . ?
C42 C49 C50 C51 0.2(9) . . . . ?
C48 C49 C50 C51 -176.8(8) . . . . ?
Ir2 C49 C50 C51 59.8(6) . . . . ?
C42 C49 C50 Ir2 -59.6(5) . . . . ?
C48 C49 C50 Ir2 123.4(8) . . . . ?
C49 C50 C51 C41 2.0(9) . . . . ?
Ir2 C50 C51 C41 64.3(6) . . . . ?
C49 C50 C51 Ir2 -62.3(6) . . . . ?
C42 C41 C51 C50 -3.3(9) . . . . ?
Si2 C41 C51 C50 176.5(6) . . . . ?
Ir2 C41 C51 C50 -65.6(6) . . . . ?
C42 C41 C51 Ir2 62.3(6) . . . . ?
Si2 C41 C51 Ir2 -117.9(7) . . . . ?
C63 O3 C55 C56 -0.6(12) . . . . ?
C63 O3 C55 C44 -179.9(8) . . . . ?
C45 C44 C55 C56 -5.9(12) . . . . ?
C43 C44 C55 C56 176.4(7) . . . . ?
C45 C44 C55 O3 173.4(7) . . . . ?
C43 C44 C55 O3 -4.3(11) . . . . ?
O3 C55 C56 C57 -176.9(8) . . . . ?
C44 C55 C56 C57 2.3(13) . . . . ?
C55 C56 C57 C58 -177.9(8) . . . . ?
C55 C56 C57 C62 2.5(12) . . . . ?
C56 C57 C58 C59 -177.8(9) . . . . ?
C62 C57 C58 C59 1.8(13) . . . . ?
C57 C58 C59 C60 0.5(14) . . . . ?
C58 C59 C60 C61 -2.1(14) . . . . ?
C59 C60 C61 C62 1.4(13) . . . . ?
C58 C57 C62 C61 -2.4(12) . . . . ?
C56 C57 C62 C61 177.2(8) . . . . ?
C58 C57 C62 C45 176.8(7) . . . . ?
C56 C57 C62 C45 -3.6(12) . . . . ?
C60 C61 C62 C57 0.8(12) . . . . ?
C60 C61 C62 C45 -178.3(8) . . . . ?
C44 C45 C62 C57 -0.1(12) . . . . ?
C46 C45 C62 C57 -178.1(7) . . . . ?
C44 C45 C62 C61 179.1(8) . . . . ?
C46 C45 C62 C61 1.0(12) . . . . ?
C47 C46 C64 C69 -3.1(13) . . . . ?
C45 C46 C64 C69 179.0(7) . . . . ?
C47 C46 C64 C65 174.2(8) . . . . ?
C45 C46 C64 C65 -3.7(13) . . . . ?
C69 C64 C65 C66 0.3(13) . . . . ?
C46 C64 C65 C66 -177.1(9) . . . . ?
C64 C65 C66 C67 -1.5(14) . . . . ?
C65 C66 C67 C68 2.0(15) . . . . ?
C66 C67 C68 C69 -1.2(14) . . . . ?
C67 C68 C69 C64 -0.1(13) . . . . ?
C67 C68 C69 C70 178.1(8) . . . . ?
C65 C64 C69 C68 0.5(12) . . . . ?
C46 C64 C69 C68 178.0(8) . . . . ?
C65 C64 C69 C70 -177.6(8) . . . . ?
C46 C64 C69 C70 -0.2(12) . . . . ?
C68 C69 C70 C71 -176.5(8) . . . . ?
C64 C69 C70 C71 1.6(12) . . . . ?
C69 C70 C71 O4 179.9(7) . . . . ?
C69 C70 C71 C47 0.2(12) . . . . ?
C72 O4 C71 C70 -0.3(11) . . . . ?
C72 O4 C71 C47 179.5(7) . . . . ?
C46 C47 C71 C70 -3.5(12) . . . . ?
C48 C47 C71 C70 174.3(7) . . . . ?
C46 C47 C71 O4 176.8(7) . . . . ?
C48 C47 C71 O4 -5.4(10) . . . . ?
C80 C73 C74 C75 1.7(13) . . . . ?
Ir2 C73 C74 C75 108.7(8) . . . . ?
C80 C73 C74 Ir2 -107.0(8) . . . . ?
C73 C74 C75 C76 -95.1(10) . . . . ?
Ir2 C74 C75 C76 -12.5(10) . . . . ?
C74 C75 C76 C77 27.4(11) . . . . ?
C75 C76 C77 C78 50.2(11) . . . . ?
C75 C76 C77 Ir2 -30.9(10) . . . . ?
C76 C77 C78 C79 2.9(13) . . . . ?
Ir2 C77 C78 C79 107.9(8) . . . . ?
C76 C77 C78 Ir2 -105.0(8) . . . . ?
C77 C78 C79 C80 -91.2(10) . . . . ?
Ir2 C78 C79 C80 -9.7(9) . . . . ?
C74 C73 C80 C79 54.6(12) . . . . ?
Ir2 C73 C80 C79 -26.7(10) . . . . ?
C78 C79 C80 C73 23.0(11) . . . . ?

_refine_diff_density_max         1.649
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.156

