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

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

data_cmpnd_3
_database_code_depnum_ccdc_archive 'CCDC 2247182'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH, CSIC and Univ  Zaragoza)
Spain
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;


_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 F3 Ir N3 O4 S Si, C7 H8'
_chemical_formula_sum            'C34 H45 F3 Ir N3 O4 S Si'
_chemical_formula_weight         869.08
_chemical_melting_point          ?


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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'
F F 0.0186 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.5262 8.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1303 0.1311 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0865 0.0751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8989(6)
_cell_length_b                   19.4839(7)
_cell_length_c                   11.8251(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.561(2)
_cell_angle_gamma                90
_cell_volume                     3661.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.145
_cell_measurement_theta_min      2.780


_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  0.2709
_exptl_absorpt_correction_T_min  0.1248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2183 before and 0.1053 after correction.
The Ratio of minimum to maximum transmission is 0.4607.
The λ/2 correction factor is Not present.
;


_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?


_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53433
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         34.091
_diffrn_reflns_theta_min         1.315
_diffrn_ambient_temperature      100(2)


_diffrn_detector                 'Pilatus 6M-Dectris'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 6M-Dectris area detector'
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device       'Dectris area detector and MD2M diffractometer'
_diffrn_measurement_device_type  'Dectris area detector and MD2M diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7294
_diffrn_source                   synchrotron
_diffrn_source_type              'BL13-XALOC beamline,ALBA'

_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9705
_reflns_number_total             11179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4 '
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'



_refine_diff_density_max         6.905
_refine_diff_density_min         -2.744
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²+6.9568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          
;
 
The sample crystallize as weakly diffracting thin needles.
Data collection have been carried out at ALBA synchrotron. 
Selected crystals suffer radiation damage during the data collection.
Several tests have been performed to measure and subsequently
merged data from different crystals. However, this strategy 
lead to worst agreement factors. Therefore best data set was
 selected to perform structural refinement. 

;



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C15(H15), C16(H16), C18(H18), C22(H22), C24(H24),
 C25(H25), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C20(H20A,H20B,
 H20C), C26(H26A,H26B,H26C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.30460(2) 0.39419(2) 0.24685(2) 0.01712(8) Uani 1 1 d . . . . .
H H 0.306(4) 0.322(3) 0.196(6) 0.023(16) Uiso 1 1 d . . . . .
S1 S 0.52635(8) 0.38177(6) 0.20812(11) 0.0207(2) Uani 1 1 d . . . . .
Si1 Si 0.16675(8) 0.36589(6) 0.26307(11) 0.0186(2) Uani 1 1 d . . . . .
F1 F 0.4992(3) 0.33252(18) 0.0045(3) 0.0401(9) Uani 1 1 d . . . . .
F2 F 0.6296(3) 0.35389(19) 0.0450(4) 0.0410(9) Uani 1 1 d . . . . .
F3 F 0.5434(2) 0.43656(16) 0.0076(3) 0.0322(7) Uani 1 1 d . . . . .
O1 O 0.1328(2) 0.37753(19) 0.1237(3) 0.0234(7) Uani 1 1 d . . . . .
O2 O 0.4469(2) 0.4182(2) 0.2032(4) 0.0330(9) Uani 1 1 d . . . . .
O3 O 0.5222(3) 0.31162(19) 0.2458(4) 0.0315(8) Uani 1 1 d . . . . .
O4 O 0.5937(3) 0.4228(2) 0.2550(4) 0.0325(8) Uani 1 1 d . . . . .
N1 N 0.2639(3) 0.4205(2) 0.0855(4) 0.0215(7) Uani 1 1 d . . . . .
N2 N 0.3467(3) 0.3768(2) 0.4092(4) 0.0197(7) Uani 1 1 d . . . . .
N3 N 0.3246(3) 0.49695(19) 0.3075(4) 0.0203(7) Uani 1 1 d . . . . .
C1 C 0.3155(3) 0.4511(3) 0.0121(5) 0.0249(9) Uani 1 1 d . . . . .
H1 H 0.371486 0.458292 0.033917 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2883(4) 0.4720(3) -0.0940(5) 0.0276(10) Uani 1 1 d . . . . .
H2 H 0.325638 0.492945 -0.142443 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2049(4) 0.4619(2) -0.1287(5) 0.0267(10) Uani 1 1 d . . . . .
C4 C 0.1522(3) 0.4308(3) -0.0532(5) 0.0256(10) Uani 1 1 d . . . . .
H4 H 0.095785 0.423942 -0.072912 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1836(3) 0.4093(2) 0.0533(4) 0.0188(8) Uani 1 1 d . . . . .
C6 C 0.1743(5) 0.4844(4) -0.2438(5) 0.0382(13) Uani 1 1 d . . . . .
H6A H 0.115767 0.473168 -0.253630 0.057 Uiso 1 1 calc R U . . .
H6B H 0.205928 0.461324 -0.300434 0.057 Uiso 1 1 calc R U . . .
H6C H 0.181597 0.533088 -0.251083 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0991(3) 0.4305(3) 0.3431(5) 0.0263(10) Uani 1 1 d . . . . .
C8 C 0.0060(4) 0.4091(3) 0.3506(6) 0.0354(12) Uani 1 1 d . . . . .
H8A H 0.002185 0.367529 0.393734 0.053 Uiso 1 1 calc R U . . .
H8B H -0.017185 0.401620 0.275797 0.053 Uiso 1 1 calc R U . . .
H8C H -0.024926 0.444809 0.386882 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1358(4) 0.4427(3) 0.4614(5) 0.0346(12) Uani 1 1 d . . . . .
H9A H 0.107301 0.480614 0.495423 0.052 Uiso 1 1 calc R U . . .
H9B H 0.194628 0.453012 0.457008 0.052 Uiso 1 1 calc R U . . .
H9C H 0.128488 0.402276 0.506402 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1007(4) 0.4994(3) 0.2785(6) 0.0331(12) Uani 1 1 d . . . . .
H10A H 0.066135 0.532219 0.315963 0.050 Uiso 1 1 calc R U . . .
H10B H 0.079493 0.492557 0.202512 0.050 Uiso 1 1 calc R U . . .
H10C H 0.157440 0.516094 0.276757 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1337(3) 0.2726(2) 0.2912(5) 0.0252(9) Uani 1 1 d . . . . .
C12 C 0.0460(4) 0.2566(3) 0.2363(5) 0.0319(11) Uani 1 1 d . . . . .
H12A H 0.046700 0.266641 0.156868 0.048 Uiso 1 1 calc R U . . .
H12B H 0.004061 0.284257 0.271275 0.048 Uiso 1 1 calc R U . . .
H12C H 0.033049 0.208917 0.246882 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1302(4) 0.2593(3) 0.4192(5) 0.0335(11) Uani 1 1 d . . . . .
H13A H 0.115448 0.212248 0.432172 0.050 Uiso 1 1 calc R U . . .
H13B H 0.088675 0.288713 0.451363 0.050 Uiso 1 1 calc R U . . .
H13C H 0.184220 0.268726 0.453976 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1946(3) 0.2215(3) 0.2413(5) 0.0294(11) Uani 1 1 d . . . . .
H14A H 0.249001 0.226628 0.277545 0.044 Uiso 1 1 calc R U . . .
H14B H 0.198933 0.229783 0.161606 0.044 Uiso 1 1 calc R U . . .
H14C H 0.174411 0.175656 0.253096 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3571(3) 0.3145(2) 0.4561(4) 0.0220(9) Uani 1 1 d . . . . .
H15 H 0.345530 0.275911 0.412034 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3843(3) 0.3052(2) 0.5677(5) 0.0244(9) Uani 1 1 d . . . . .
H16 H 0.389892 0.261097 0.597239 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4033(3) 0.3623(2) 0.6358(4) 0.0224(9) Uani 1 1 d . . . . .
C18 C 0.3943(3) 0.4266(2) 0.5839(4) 0.0209(8) Uani 1 1 d . . . . .
H18 H 0.407471 0.465958 0.625310 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3664(3) 0.4331(2) 0.4735(4) 0.0196(8) Uani 1 1 d . . . . .
C20 C 0.4314(4) 0.3549(3) 0.7558(5) 0.0283(10) Uani 1 1 d . . . . .
H20A H 0.383389 0.355420 0.803225 0.043 Uiso 1 1 calc R U . . .
H20B H 0.468216 0.392214 0.776294 0.043 Uiso 1 1 calc R U . . .
H20C H 0.460958 0.312224 0.765559 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3568(3) 0.4997(2) 0.4145(4) 0.0195(8) Uani 1 1 d . . . . .
C22 C 0.3801(3) 0.5620(2) 0.4639(5) 0.0240(9) Uani 1 1 d . . . . .
H22 H 0.400472 0.563157 0.538366 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3729(3) 0.6225(2) 0.4021(5) 0.0251(10) Uani 1 1 d . . . . .
C24 C 0.3433(4) 0.6178(3) 0.2917(5) 0.0285(11) Uani 1 1 d . . . . .
H24 H 0.339456 0.656997 0.247023 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3190(3) 0.5545(3) 0.2469(4) 0.0248(9) Uani 1 1 d . . . . .
H25 H 0.298347 0.552373 0.172605 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3948(4) 0.6909(3) 0.4546(6) 0.0332(12) Uani 1 1 d . . . . .
H26A H 0.429464 0.716456 0.404364 0.050 Uiso 1 1 calc R U . . .
H26B H 0.424738 0.683791 0.525179 0.050 Uiso 1 1 calc R U . . .
H26C H 0.344088 0.716167 0.467632 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5514(4) 0.3758(3) 0.0585(5) 0.0270(10) Uani 1 1 d . . . . .
C51 C 0.1390(5) 0.7848(4) 0.5458(8) 0.0490(17) Uani 1 1 d . . . . .
C52 C 0.1789(6) 0.7799(5) 0.6502(9) 0.061(2) Uani 1 1 d . . . . .
H52 H 0.180160 0.818140 0.697238 0.073 Uiso 1 1 calc R U . . .
C53 C 0.2165(6) 0.7211(6) 0.6871(8) 0.067(3) Uani 1 1 d . . . . .
H53 H 0.242858 0.719705 0.758272 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2157(6) 0.6634(5) 0.6191(10) 0.067(3) Uani 1 1 d . . . . .
H55 H 0.242326 0.623337 0.643475 0.080 Uiso 1 1 calc R U . . .
C56 C 0.1747(5) 0.6660(5) 0.5136(10) 0.063(3) Uani 1 1 d . . . . .
H56 H 0.172718 0.627371 0.467435 0.076 Uiso 1 1 calc R U . . .
C57 C 0.1363(5) 0.7273(5) 0.4776(8) 0.054(2) Uani 1 1 d . . . . .
H57 H 0.108789 0.729240 0.407230 0.065 Uiso 1 1 calc R U . . .
C58 C 0.0989(8) 0.8508(6) 0.5050(12) 0.086(4) Uani 1 1 d . . . . .
H58A H 0.044483 0.841172 0.471485 0.130 Uiso 1 1 calc R U . . .
H58B H 0.133764 0.871860 0.449856 0.130 Uiso 1 1 calc R U . . .
H58C H 0.092783 0.881441 0.567905 0.130 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 H 1.53(7) . ?
Ir1 Si1 2.2731(12) . ?
Ir1 O2 2.381(4) . ?
Ir1 N1 2.063(4) . ?
Ir1 N2 2.044(4) . ?
Ir1 N3 2.148(4) . ?
S1 O2 1.448(4) . ?
S1 O3 1.440(4) . ?
S1 O4 1.435(4) . ?
S1 C27 1.828(6) . ?
Si1 O1 1.735(4) . ?
Si1 C7 1.922(5) . ?
Si1 C11 1.924(5) . ?
F1 C27 1.333(7) . ?
F2 C27 1.329(7) . ?
F3 C27 1.333(6) . ?
O1 C5 1.329(6) . ?
N1 C1 1.349(6) . ?
N1 C5 1.341(6) . ?
N2 C15 1.344(6) . ?
N2 C19 1.365(6) . ?
N3 C21 1.353(7) . ?
N3 C25 1.333(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(8) . ?
C3 C4 1.382(7) . ?
C3 C6 1.499(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.543(8) . ?
C7 C9 1.519(8) . ?
C7 C10 1.544(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.553(8) . ?
C11 C13 1.539(8) . ?
C11 C14 1.520(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(7) . ?
C17 C18 1.401(7) . ?
C17 C20 1.484(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(7) . ?
C19 C21 1.479(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(7) . ?
C23 C24 1.379(9) . ?
C23 C26 1.507(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C51 C52 1.376(13) . ?
C51 C57 1.380(12) . ?
C51 C58 1.510(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.358(15) . ?
C53 H53 0.9300 . ?
C53 C55 1.382(16) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(16) . ?
C56 H56 0.9300 . ?
C56 C57 1.402(14) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Ir1 H 81(2) . . ?
Si1 Ir1 O2 171.94(13) . . ?
O2 Ir1 H 94(2) . . ?
N1 Ir1 H 83(3) . . ?
N1 Ir1 Si1 81.92(12) . . ?
N1 Ir1 O2 91.53(16) . . ?
N1 Ir1 N3 96.75(16) . . ?
N2 Ir1 H 102(3) . . ?
N2 Ir1 Si1 99.92(12) . . ?
N2 Ir1 O2 86.98(16) . . ?
N2 Ir1 N1 175.12(15) . . ?
N2 Ir1 N3 78.38(16) . . ?
N3 Ir1 H 170(3) . . ?
N3 Ir1 Si1 109.42(11) . . ?
N3 Ir1 O2 75.89(15) . . ?
O2 S1 C27 101.8(3) . . ?
O3 S1 O2 115.5(2) . . ?
O3 S1 C27 104.6(2) . . ?
O4 S1 O2 112.5(3) . . ?
O4 S1 O3 116.7(3) . . ?
O4 S1 C27 103.3(3) . . ?
O1 Si1 Ir1 99.42(13) . . ?
O1 Si1 C7 102.6(2) . . ?
O1 Si1 C11 102.0(2) . . ?
C7 Si1 Ir1 115.87(17) . . ?
C7 Si1 C11 112.0(2) . . ?
C11 Si1 Ir1 120.82(17) . . ?
C5 O1 Si1 118.6(3) . . ?
S1 O2 Ir1 136.7(2) . . ?
C1 N1 Ir1 121.6(4) . . ?
C5 N1 Ir1 119.7(3) . . ?
C5 N1 C1 118.7(5) . . ?
C15 N2 Ir1 124.8(3) . . ?
C15 N2 C19 118.2(4) . . ?
C19 N2 Ir1 117.0(3) . . ?
C21 N3 Ir1 113.5(3) . . ?
C25 N3 Ir1 126.7(4) . . ?
C25 N3 C21 119.2(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C6 120.6(5) . . ?
C4 C3 C2 117.6(5) . . ?
C4 C3 C6 121.8(6) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
O1 C5 N1 119.2(4) . . ?
O1 C5 C4 119.6(4) . . ?
N1 C5 C4 121.3(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si1 113.7(4) . . ?
C8 C7 C10 107.0(5) . . ?
C9 C7 Si1 110.5(4) . . ?
C9 C7 C8 109.5(5) . . ?
C9 C7 C10 108.0(5) . . ?
C10 C7 Si1 108.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si1 111.4(4) . . ?
C13 C11 Si1 110.3(4) . . ?
C13 C11 C12 108.7(4) . . ?
C14 C11 Si1 111.9(3) . . ?
C14 C11 C12 106.3(4) . . ?
C14 C11 C13 108.2(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15 118.6 . . ?
N2 C15 C16 122.8(4) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C20 121.7(4) . . ?
C18 C17 C16 116.2(5) . . ?
C18 C17 C20 122.1(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.2 . . ?
N2 C19 C18 121.3(4) . . ?
N2 C19 C21 115.0(5) . . ?
C18 C19 C21 123.7(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C19 115.9(4) . . ?
N3 C21 C22 121.1(4) . . ?
C22 C21 C19 123.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 121.2(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C26 121.2(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
N3 C25 C24 121.8(5) . . ?
N3 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 S1 110.8(4) . . ?
F2 C27 S1 111.5(4) . . ?
F2 C27 F1 108.2(5) . . ?
F2 C27 F3 107.9(4) . . ?
F3 C27 S1 111.1(4) . . ?
F3 C27 F1 107.2(5) . . ?
C52 C51 C57 118.3(9) . . ?
C52 C51 C58 121.7(9) . . ?
C57 C51 C58 119.9(9) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.3(10) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C55 120.1(10) . . ?
C55 C53 H53 119.9 . . ?
C53 C55 H55 120.4 . . ?
C53 C55 C56 119.2(9) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.5(9) . . ?
C57 C56 H56 120.2 . . ?
C51 C57 C56 120.5(9) . . ?
C51 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C51 C58 H58A 109.5 . . ?
C51 C58 H58B 109.5 . . ?
C51 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 Si1 O1 C5 -12.0(4) . . . . ?
Ir1 N1 C1 C2 -176.7(4) . . . . ?
Ir1 N1 C5 O1 -4.2(6) . . . . ?
Ir1 N1 C5 C4 175.7(4) . . . . ?
Ir1 N2 C15 C16 -178.7(4) . . . . ?
Ir1 N2 C19 C18 179.2(3) . . . . ?
Ir1 N2 C19 C21 -1.8(5) . . . . ?
Ir1 N3 C21 C19 -4.4(5) . . . . ?
Ir1 N3 C21 C22 174.7(3) . . . . ?
Ir1 N3 C25 C24 -172.0(4) . . . . ?
Si1 O1 C5 N1 11.7(6) . . . . ?
Si1 O1 C5 C4 -168.2(4) . . . . ?
O2 S1 C27 F1 -70.0(4) . . . . ?
O2 S1 C27 F2 169.4(4) . . . . ?
O2 S1 C27 F3 49.0(4) . . . . ?
O3 S1 O2 Ir1 2.1(5) . . . . ?
O3 S1 C27 F1 50.6(5) . . . . ?
O3 S1 C27 F2 -70.0(4) . . . . ?
O3 S1 C27 F3 169.6(4) . . . . ?
O4 S1 O2 Ir1 -135.3(4) . . . . ?
O4 S1 C27 F1 173.2(4) . . . . ?
O4 S1 C27 F2 52.6(4) . . . . ?
O4 S1 C27 F3 -67.8(4) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
N2 C15 C16 C17 -0.9(8) . . . . ?
N2 C19 C21 N3 4.2(6) . . . . ?
N2 C19 C21 C22 -175.0(4) . . . . ?
N3 C21 C22 C23 -2.0(7) . . . . ?
C1 N1 C5 O1 178.1(4) . . . . ?
C1 N1 C5 C4 -1.9(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C6 180.0(5) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 O1 -177.9(5) . . . . ?
C3 C4 C5 N1 2.2(8) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
C6 C3 C4 C5 178.9(5) . . . . ?
C7 Si1 O1 C5 107.4(4) . . . . ?
C11 Si1 O1 C5 -136.5(4) . . . . ?
C15 N2 C19 C18 -1.5(7) . . . . ?
C15 N2 C19 C21 177.5(4) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C15 C16 C17 C20 179.2(5) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C17 C18 C19 N2 -0.3(7) . . . . ?
C17 C18 C19 C21 -179.3(4) . . . . ?
C18 C19 C21 N3 -176.8(4) . . . . ?
C18 C19 C21 C22 4.0(7) . . . . ?
C19 N2 C15 C16 2.1(7) . . . . ?
C19 C21 C22 C23 177.1(4) . . . . ?
C20 C17 C18 C19 -178.6(5) . . . . ?
C21 N3 C25 C24 -1.8(8) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C21 C22 C23 C26 177.9(5) . . . . ?
C22 C23 C24 C25 2.2(8) . . . . ?
C23 C24 C25 N3 -1.0(8) . . . . ?
C25 N3 C21 C19 -175.9(4) . . . . ?
C25 N3 C21 C22 3.2(7) . . . . ?
C26 C23 C24 C25 -176.4(5) . . . . ?
C27 S1 O2 Ir1 114.8(4) . . . . ?
C51 C52 C53 C55 0.0(15) . . . . ?
C52 C51 C57 C56 -1.2(12) . . . . ?
C52 C53 C55 C56 -1.2(13) . . . . ?
C53 C55 C56 C57 1.2(12) . . . . ?
C55 C56 C57 C51 0.0(12) . . . . ?
C57 C51 C52 C53 1.1(14) . . . . ?
C58 C51 C52 C53 -178.9(10) . . . . ?
C58 C51 C57 C56 178.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT971_cmpnd_3             
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From Ir1             5.88 eA-3  
RESPONSE: 
Highest observed residual density peaks may be related to 
non properly corrected absorption effects. 
The sample crystallize as weakly diffracting thin needles.
Data collection have been carried out at ALBA synchrotron.
 Selected crystals suffer radiation damage during the data collection.
Several tests have been performed to measure and subsequently
merged data from different crystals. However, this strategy 
lead to worst agreement factors. Therefore best data set was
 selected to perform structural refinement. This data set 
showed a completeness of 94.1 % and a redundancy of 4.6, up 
to thetha=55 degres, which may affect the absorption corrections.

;
_vrf_PLAT029_cmpnd_3             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?  
RESPONSE: 
Several tests have been performed to measure and subsequently
merged data from different crystals. However, this strategy 
lead to worst agreement factors. Therefore best data set was 
selected to perform structural refinement.
This data set exhibits a completeness of 94.1 % and a
redundancy of 4.6, up to thetha=55 degres. 

;
_vrf_PLAT972_cmpnd_3             
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Ir1            -2.98 eA-3  
RESPONSE: 
Highest observed (positive and negative) residual density peaks
 may be related to non properly corrected absorption effects. 
The sample crystallize as weakly diffracting thin needles.
Data collection have been carried out at ALBA synchrotron. 
Selected crystals suffer radiation damage during the data collection.
Several tests have been performed to measure and subsequently
merged data from different crystals. However, this strategy 
lead to worst agreement factors. Therefore best data set 
was selected to perform structural refinement. This data set 
showed a completeness of 94.1 % and a redundancy of 4.6, 
up to thetha=55 degres, which may affect the absorption corrections.


;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene / pentane'
