# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cmpnd_3
_database_code_depnum_ccdc_archive 'CCDC 1440133'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 F3 Ir N2 O4 Si'
_chemical_formula_sum            'C21 H26 F3 Ir N2 O4 Si'
_chemical_formula_weight         647.73

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.2940(17)
_cell_length_b                   11.0400(7)
_cell_length_c                   15.2266(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.3040(10)
_cell_angle_gamma                90
_cell_volume                     4431.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7813
_cell_measurement_theta_min      2.292
_cell_measurement_theta_max      28.36


_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    6.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7089
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            20524
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4525
_reflns_number_gt                3819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
Hydride ligand was included in the model from electrostatic
potential calculation (HYDEX program) and refined with a 
restraint in Ir-H bond length. Hydride isotropic thermal
parameter has been constrained to be 1.2 times that of the
metal atom.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+160.5155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4525
_refine_ls_number_parameters     301
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_restrained_S_all      1.317
_refine_ls_shift/su_max          0.005
_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
Ir Ir 0.13742(2) 0.77769(4) 0.20088(3) 0.01510(11) Uani 1 1 d D . . . .
H1 H 0.182(3) 0.878(7) 0.255(6) 0.018 Uiso 1 1 d D U . . .
Si Si 0.18996(11) 0.6203(3) 0.2400(2) 0.0177(6) Uani 1 1 d . . . . .
O1 O 0.2068(3) 0.6143(7) 0.3600(5) 0.0240(17) Uani 1 1 d . . . . .
O2 O 0.1495(3) 0.5002(6) 0.2026(6) 0.0215(17) Uani 1 1 d . . . . .
O3 O 0.0736(3) 0.9098(6) 0.1761(6) 0.0194(17) Uani 1 1 d . . . . .
O4 O 0.1066(3) 1.0921(7) 0.1600(6) 0.0250(18) Uani 1 1 d . . . . .
N1 N 0.1430(3) 0.7525(7) 0.3416(6) 0.0166(19) Uani 1 1 d . . . . .
N2 N 0.0817(3) 0.6327(9) 0.1687(7) 0.019(2) Uani 1 1 d . . . . .
F1 F 0.0200(3) 1.1708(7) 0.1850(7) 0.054(2) Uani 1 1 d . . . . .
F2 F -0.0167(3) 1.0039(7) 0.1300(7) 0.049(2) Uani 1 1 d . . . . .
F3 F 0.0065(3) 1.1261(9) 0.0424(6) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.2483(4) 0.5765(12) 0.2207(8) 0.029(3) Uani 1 1 d . . . . .
H1A H 0.2547 0.4899 0.2338 0.043 Uiso 1 1 calc R U . . .
H1B H 0.2770 0.6233 0.2630 0.043 Uiso 1 1 calc R U . . .
H1C H 0.2443 0.5930 0.1551 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1780(4) 0.6775(10) 0.3974(8) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.1853(4) 0.6638(12) 0.4918(9) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.2117 0.6135 0.5313 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1536(4) 0.7240(12) 0.5280(8) 0.029(3) Uani 1 1 d . . . . .
H4 H 0.1575 0.7145 0.5923 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1163(4) 0.7981(10) 0.4696(8) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.0937 0.8391 0.4926 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1123(4) 0.8120(10) 0.3782(8) 0.022(2) Uani 1 1 d . . . . .
H6 H 0.0871 0.8652 0.3386 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0982(4) 0.5181(10) 0.1746(8) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.0661(5) 0.4208(11) 0.1528(9) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.0788 0.3405 0.1564 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0149(5) 0.4425(11) 0.1256(9) 0.028(3) Uani 1 1 d . . . . .
H9 H -0.0082 0.3765 0.1109 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0031(4) 0.5601(11) 0.1196(8) 0.026(3) Uani 1 1 d . . . . .
H10 H -0.0384 0.5761 0.1006 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0313(4) 0.6515(10) 0.1419(8) 0.019(2) Uani 1 1 d . . . . .
H11 H 0.0193 0.7325 0.1384 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1163(4) 0.7778(11) 0.0487(8) 0.021(2) Uani 1 1 d . U . . .
C13 C 0.1549(4) 0.8640(9) 0.0863(7) 0.016(2) Uani 1 1 d . U . . .
C14 C 0.2055(4) 0.8536(10) 0.0771(8) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.2138 0.7672 0.0729 0.024 Uiso 1 1 calc R U . . .
H14B H 0.2319 0.8888 0.1334 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2047(4) 0.9201(11) -0.0106(8) 0.022(2) Uani 1 1 d . . . . .
H15A H 0.2372 0.9047 -0.0195 0.026 Uiso 1 1 calc R U . . .
H15B H 0.2026 1.0082 -0.0004 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1608(4) 0.8841(10) -0.1014(8) 0.022(2) Uani 1 1 d . . . . .
H16A H 0.1286 0.9110 -0.0958 0.026 Uiso 1 1 calc R U . . .
H16B H 0.1647 0.9291 -0.1546 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1561(4) 0.7500(9) -0.1260(8) 0.020(2) Uani 1 1 d . . . . .
H17A H 0.1890 0.7104 -0.0911 0.024 Uiso 1 1 calc R U . . .
H17B H 0.1496 0.7414 -0.1941 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1145(4) 0.6824(10) -0.1041(8) 0.021(2) Uani 1 1 d . . . . .
H18A H 0.1096 0.6026 -0.1358 0.025 Uiso 1 1 calc R U . . .
H18B H 0.0825 0.7282 -0.1326 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1235(4) 0.6613(10) 0.0004(8) 0.023(2) Uani 1 1 d . . . . .
H19A H 0.0995 0.5990 0.0056 0.027 Uiso 1 1 calc R U . . .
H19B H 0.1583 0.6304 0.0329 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0726(4) 1.0215(10) 0.1587(8) 0.018(2) Uani 1 1 d . . . . .
C21 C 0.0195(5) 1.0784(11) 0.1282(10) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.086(4) 0.810(9) 0.033(7) 0.01(3) Uiso 1 1 d . . . . .
H13 H 0.142(4) 0.951(9) 0.096(7) 0.01(3) 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
Ir N1 2.109(9) . ?
Ir C12 2.172(11) . ?
Ir N2 2.174(9) . ?
Ir C13 2.196(10) . ?
Ir Si 2.223(3) . ?
Ir O3 2.244(7) . ?
Ir H1 1.648(10) . ?
Si O2 1.708(8) . ?
Si O1 1.715(8) . ?
Si C1 1.844(11) . ?
O1 C2 1.345(12) . ?
O2 C7 1.372(13) . ?
O3 C20 1.259(12) . ?
O4 C20 1.234(12) . ?
N1 C2 1.334(14) . ?
N1 C6 1.360(13) . ?
N2 C7 1.341(14) . ?
N2 C11 1.349(13) . ?
F1 C21 1.335(15) . ?
F2 C21 1.322(14) . ?
F3 C21 1.330(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.385(16) . ?
C3 C4 1.381(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.367(16) . ?
C8 C9 1.376(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.404(15) . ?
C12 C19 1.531(15) . ?
C12 H12 0.87(10) . ?
C13 C14 1.492(13) . ?
C13 H13 1.06(10) . ?
C14 C15 1.517(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.538(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.521(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.535(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.536(15) . ?

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
N1 Ir C12 166.8(4) . . ?
N1 Ir N2 84.9(3) . . ?
C12 Ir N2 82.2(4) . . ?
N1 Ir C13 155.4(3) . . ?
C12 Ir C13 37.5(4) . . ?
N2 Ir C13 119.6(4) . . ?
N1 Ir Si 80.2(2) . . ?
C12 Ir Si 100.6(3) . . ?
N2 Ir Si 81.1(2) . . ?
C13 Ir Si 103.3(3) . . ?
N1 Ir O3 90.9(3) . . ?
C12 Ir O3 85.9(3) . . ?
N2 Ir O3 88.1(3) . . ?
C13 Ir O3 89.1(3) . . ?
Si Ir O3 166.5(2) . . ?
N1 Ir H1 79(4) . . ?
C12 Ir H1 114(4) . . ?
N2 Ir H1 164(4) . . ?
C13 Ir H1 76(4) . . ?
Si Ir H1 95(4) . . ?
O3 Ir H1 94(4) . . ?
O2 Si O1 102.5(4) . . ?
O2 Si C1 105.9(5) . . ?
O1 Si C1 104.0(5) . . ?
O2 Si Ir 102.5(3) . . ?
O1 Si Ir 102.4(3) . . ?
C1 Si Ir 135.5(4) . . ?
C2 O1 Si 117.1(7) . . ?
C7 O2 Si 119.9(7) . . ?
C20 O3 Ir 128.9(7) . . ?
C2 N1 C6 118.5(9) . . ?
C2 N1 Ir 119.6(7) . . ?
C6 N1 Ir 122.0(7) . . ?
C7 N2 C11 118.0(10) . . ?
C7 N2 Ir 118.3(7) . . ?
C11 N2 Ir 123.7(8) . . ?
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 O1 118.4(10) . . ?
N1 C2 C3 121.7(10) . . ?
O1 C2 C3 119.9(10) . . ?
C4 C3 C2 119.3(11) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 119.2(10) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 C5 122.3(11) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C8 122.8(11) . . ?
N2 C7 O2 117.3(10) . . ?
C8 C7 O2 119.8(10) . . ?
C7 C8 C9 118.0(11) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 117.8(10) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
N2 C11 C10 123.0(10) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C19 123.1(9) . . ?
C13 C12 Ir 72.2(6) . . ?
C19 C12 Ir 118.7(7) . . ?
C13 C12 H12 112(7) . . ?
C19 C12 H12 120(7) . . ?
Ir C12 H12 99(6) . . ?
C12 C13 C14 122.7(10) . . ?
C12 C13 Ir 70.3(6) . . ?
C14 C13 Ir 122.8(7) . . ?
C12 C13 H13 115(5) . . ?
C14 C13 H13 118(5) . . ?
Ir C13 H13 96(5) . . ?
C13 C14 C15 109.7(9) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 114.5(9) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 116.2(9) . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 115.3(9) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 116.7(9) . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C12 C19 C18 111.7(9) . . ?
C12 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C12 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
O4 C20 O3 131.0(10) . . ?
O4 C20 C21 114.8(10) . . ?
O3 C20 C21 114.2(9) . . ?
F2 C21 F3 109.1(11) . . ?
F2 C21 F1 106.7(10) . . ?
F3 C21 F1 105.5(10) . . ?
F2 C21 C20 114.8(10) . . ?
F3 C21 C20 110.5(10) . . ?
F1 C21 C20 109.7(11) . . ?

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
O2 Si O1 C2 -90.6(8) . . . . ?
C1 Si O1 C2 159.2(8) . . . . ?
Ir Si O1 C2 15.3(8) . . . . ?
O1 Si O2 C7 95.5(8) . . . . ?
C1 Si O2 C7 -155.8(8) . . . . ?
Ir Si O2 C7 -10.4(8) . . . . ?
C6 N1 C2 O1 176.9(9) . . . . ?
Ir N1 C2 O1 -4.1(13) . . . . ?
C6 N1 C2 C3 -3.1(16) . . . . ?
Ir N1 C2 C3 175.9(9) . . . . ?
Si O1 C2 N1 -8.6(13) . . . . ?
Si O1 C2 C3 171.4(9) . . . . ?
N1 C2 C3 C4 3.7(18) . . . . ?
O1 C2 C3 C4 -176.4(11) . . . . ?
C2 C3 C4 C5 -1.3(19) . . . . ?
C3 C4 C5 C6 -1.3(18) . . . . ?
C2 N1 C6 C5 0.4(15) . . . . ?
Ir N1 C6 C5 -178.6(8) . . . . ?
C4 C5 C6 N1 1.9(17) . . . . ?
C11 N2 C7 C8 1.3(16) . . . . ?
Ir N2 C7 C8 -177.8(9) . . . . ?
C11 N2 C7 O2 -179.5(9) . . . . ?
Ir N2 C7 O2 1.4(12) . . . . ?
Si O2 C7 N2 6.7(13) . . . . ?
Si O2 C7 C8 -174.1(9) . . . . ?
N2 C7 C8 C9 -1.3(18) . . . . ?
O2 C7 C8 C9 179.5(10) . . . . ?
C7 C8 C9 C10 0.8(19) . . . . ?
C8 C9 C10 C11 -0.4(18) . . . . ?
C7 N2 C11 C10 -0.8(16) . . . . ?
Ir N2 C11 C10 178.2(9) . . . . ?
C9 C10 C11 N2 0.4(18) . . . . ?
C19 C12 C13 C14 3.9(17) . . . . ?
Ir C12 C13 C14 117.0(10) . . . . ?
C19 C12 C13 Ir -113.1(10) . . . . ?
C12 C13 C14 C15 91.9(12) . . . . ?
Ir C13 C14 C15 178.4(7) . . . . ?
C13 C14 C15 C16 -52.2(12) . . . . ?
C14 C15 C16 C17 -55.2(12) . . . . ?
C15 C16 C17 C18 102.5(11) . . . . ?
C16 C17 C18 C19 -70.8(13) . . . . ?
C13 C12 C19 C18 -84.7(13) . . . . ?
Ir C12 C19 C18 -171.3(7) . . . . ?
C17 C18 C19 C12 74.3(12) . . . . ?
Ir O3 C20 O4 -8.8(18) . . . . ?
Ir O3 C20 C21 169.5(8) . . . . ?
O4 C20 C21 F2 -177.7(11) . . . . ?
O3 C20 C21 F2 3.8(16) . . . . ?
O4 C20 C21 F3 58.5(14) . . . . ?
O3 C20 C21 F3 -120.1(11) . . . . ?
O4 C20 C21 F1 -57.5(14) . . . . ?
O3 C20 C21 F1 124.0(11) . . . . ?

_refine_diff_density_max         2.524
_refine_diff_density_min         -3.963
_refine_diff_density_rms         0.228

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_PLAT972_cmpnd_3             
;
PROBLEM: Check Calcd Residual Density  1.33A From      Ir      -4.44 eA-3  
RESPONSE: 

When convergence is achieved eight residual density peaks and some holes 
with an intensity bigger than 1 e/A^3^ are found around the metal atom. 
They have no chemical sence. Their presence may be due to a unresolved 
twinning effect. 

Most part of the sample is composed by needle crystals, stuck between them. 
Several samples were tested before selecting the one used for the measurements.
All of them lead to weak reflection patterns, where most of the peaks
were doubled. The selected crystal was a more massive one, with prismatic
habit. Reflections seem to be isolated and well indexed, although it may be 
some small contribution of a twin.
;
# end Validation Reply Form

