# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1989980'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea ISQCH, CSIC Univ Zaragoza)
Spain
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H40 Cl Ir N2 O2 Si2'
_chemical_formula_sum            'C24 H40 Cl Ir N2 O2 Si2'
_chemical_formula_weight         672.41

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'
Cl Cl 0.1484 0.1585 '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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.0235(6)
_cell_length_b                   14.4027(7)
_cell_length_c                   17.5331(8)
_cell_angle_alpha                105.4291(7)
_cell_angle_beta                 103.4935(6)
_cell_angle_gamma                94.0182(6)
_cell_volume                     2817.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      30.082

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    4.941
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4155
_exptl_absorpt_correction_T_max  0.5567
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_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 DUO system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            64840
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.248
_diffrn_reflns_theta_max         30.198
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15705
_reflns_number_gt                13872
_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 APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'


_refine_special_details          
;
The asymmetric unit contains chemically identical but crystallographically 
independent iridium complexes.

Hydrogen atoms have been observed in Fourier difference maps. However, to 
increase the data/parameters ratio, they have been included in the model in
calculated positions and refined riding to their carbon parent atoms.

At the end of the refinement, when convergence is achieved, highest residual
density peaks are observed close to the metal atoms. They have no chemical 
sense.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.1552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15705
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.13128(2) 0.88510(2) 0.30526(2) 0.01101(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15318(5) 1.06155(4) 0.33719(4) 0.01842(12) Uani 1 1 d . . . . .
Si1 Si 0.11658(6) 0.75530(5) 0.35445(4) 0.01237(12) Uani 1 1 d . . . . .
Si2 Si 0.11405(6) 0.77949(5) 0.18138(4) 0.01402(12) Uani 1 1 d . . . . .
N1 N 0.30476(18) 0.88450(15) 0.35478(12) 0.0127(4) Uani 1 1 d . . . . .
N2 N -0.04374(18) 0.87493(15) 0.25656(13) 0.0149(4) Uani 1 1 d . . . . .
O1 O 0.25906(14) 0.73506(12) 0.37443(11) 0.0152(3) Uani 1 1 d . . . . .
O2 O -0.03401(15) 0.74295(13) 0.15020(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.3387(2) 0.80756(17) 0.38071(14) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.4548(2) 0.80132(18) 0.41325(15) 0.0151(4) Uani 1 1 d . . . . .
H2 H 0.474938 0.746991 0.431825 0.018 Uiso 1 1 calc R U . . .
C3 C 0.5406(2) 0.87407(18) 0.41853(15) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.5054(2) 0.95307(18) 0.39124(15) 0.0160(5) Uani 1 1 d . . . . .
H4 H 0.561367 1.004570 0.393889 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3906(2) 0.95607(18) 0.36084(15) 0.0154(5) Uani 1 1 d . . . . .
H5 H 0.369200 1.010581 0.342961 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6660(2) 0.8674(2) 0.45198(17) 0.0214(5) Uani 1 1 d . . . . .
H6A H 0.697252 0.918637 0.503982 0.032 Uiso 1 1 calc R U . . .
H6B H 0.709053 0.875591 0.412607 0.032 Uiso 1 1 calc R U . . .
H6C H 0.673275 0.803629 0.461142 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0309(2) 0.62970(18) 0.29963(15) 0.0164(5) Uani 1 1 d . . . . .
H7 H 0.022324 0.617798 0.239570 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0950(2) 0.55009(19) 0.32585(18) 0.0231(5) Uani 1 1 d . . . . .
H8A H 0.109747 0.562688 0.385325 0.035 Uiso 1 1 calc R U . . .
H8B H 0.168594 0.550270 0.310874 0.035 Uiso 1 1 calc R U . . .
H8C H 0.047571 0.486534 0.298064 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0911(2) 0.6225(2) 0.31275(17) 0.0209(5) Uani 1 1 d . . . . .
H9A H -0.133244 0.557531 0.282151 0.031 Uiso 1 1 calc R U . . .
H9B H -0.132416 0.671532 0.293200 0.031 Uiso 1 1 calc R U . . .
H9C H -0.085461 0.633982 0.371273 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0924(2) 0.79651(18) 0.46157(15) 0.0172(5) Uani 1 1 d . . . . .
H10 H 0.083295 0.737238 0.480233 0.021 Uiso 1 1 calc R U . . .
C11 C -0.0171(3) 0.8451(2) 0.46434(18) 0.0259(6) Uani 1 1 d . . . . .
H11A H -0.030191 0.856213 0.518988 0.039 Uiso 1 1 calc R U . . .
H11B H -0.083676 0.802675 0.423309 0.039 Uiso 1 1 calc R U . . .
H11C H -0.007306 0.907535 0.452493 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1967(2) 0.8657(2) 0.52334(16) 0.0233(5) Uani 1 1 d . . . . .
H12A H 0.207838 0.924832 0.506859 0.035 Uiso 1 1 calc R U . . .
H12B H 0.266009 0.833522 0.524632 0.035 Uiso 1 1 calc R U . . .
H12C H 0.182859 0.882841 0.577972 0.035 Uiso 1 1 calc R U . . .
C13 C -0.0985(2) 0.79945(18) 0.18944(15) 0.0168(5) Uani 1 1 d . . . . .
C14 C -0.2185(2) 0.7789(2) 0.16291(17) 0.0200(5) Uani 1 1 d . . . . .
H14 H -0.254158 0.724799 0.116731 0.024 Uiso 1 1 calc R U . . .
C15 C -0.2863(2) 0.8375(2) 0.20381(17) 0.0200(5) Uani 1 1 d . . . . .
C16 C -0.2293(2) 0.9188(2) 0.26958(17) 0.0199(5) Uani 1 1 d . . . . .
H16 H -0.272620 0.962553 0.297112 0.024 Uiso 1 1 calc R U . . .
C17 C -0.1103(2) 0.93492(19) 0.29402(16) 0.0173(5) Uani 1 1 d . . . . .
H17 H -0.073095 0.990093 0.338820 0.021 Uiso 1 1 calc R U . . .
C18 C -0.4151(2) 0.8142(2) 0.18118(19) 0.0274(6) Uani 1 1 d . . . . .
H18A H -0.440649 0.759022 0.131349 0.041 Uiso 1 1 calc R U . . .
H18B H -0.449767 0.870940 0.171327 0.041 Uiso 1 1 calc R U . . .
H18C H -0.439338 0.797410 0.226052 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1811(2) 0.66354(18) 0.15833(15) 0.0166(5) Uani 1 1 d . . . . .
H19 H 0.183748 0.635143 0.204829 0.020 Uiso 1 1 calc R U . . .
C20 C 0.3056(2) 0.6843(2) 0.15318(18) 0.0233(5) Uani 1 1 d . . . . .
H20A H 0.339603 0.623675 0.144430 0.035 Uiso 1 1 calc R U . . .
H20B H 0.351195 0.731248 0.204451 0.035 Uiso 1 1 calc R U . . .
H20C H 0.305620 0.711179 0.107384 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1086(3) 0.5873(2) 0.07933(17) 0.0266(6) Uani 1 1 d . . . . .
H21A H 0.101708 0.614289 0.032929 0.040 Uiso 1 1 calc R U . . .
H21B H 0.031472 0.570420 0.085517 0.040 Uiso 1 1 calc R U . . .
H21C H 0.146510 0.528862 0.069312 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1425(2) 0.8525(2) 0.11016(16) 0.0205(5) Uani 1 1 d . . . . .
H22 H 0.147492 0.805003 0.058219 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2579(3) 0.9212(2) 0.14562(17) 0.0267(6) Uani 1 1 d . . . . .
H23A H 0.270309 0.954743 0.105842 0.040 Uiso 1 1 calc R U . . .
H23B H 0.321106 0.883388 0.157126 0.040 Uiso 1 1 calc R U . . .
H23C H 0.255604 0.969219 0.196497 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0447(3) 0.9109(2) 0.08758(18) 0.0299(6) Uani 1 1 d . . . . .
H24A H 0.034568 0.955701 0.137612 0.045 Uiso 1 1 calc R U . . .
H24B H -0.027193 0.866226 0.058801 0.045 Uiso 1 1 calc R U . . .
H24C H 0.063991 0.948014 0.051896 0.045 Uiso 1 1 calc R U . . .
Ir31 Ir 0.43438(2) 0.75223(2) 0.76099(2) 0.01220(3) Uani 1 1 d . . . . .
Cl31 Cl 0.45354(6) 0.91357(5) 0.74499(5) 0.02725(15) Uani 1 1 d . . . . .
Si31 Si 0.42851(6) 0.69570(5) 0.86819(4) 0.01492(13) Uani 1 1 d . . . . .
Si32 Si 0.41806(6) 0.59581(5) 0.68541(4) 0.01344(12) Uani 1 1 d . . . . .
O31 O 0.56968(15) 0.67302(14) 0.89646(11) 0.0196(4) Uani 1 1 d . . . . .
O32 O 0.26935(15) 0.56477(13) 0.65763(11) 0.0165(3) Uani 1 1 d . . . . .
N31 N 0.60888(19) 0.76342(16) 0.81258(13) 0.0159(4) Uani 1 1 d . . . . .
N32 N 0.25913(18) 0.72876(15) 0.70719(13) 0.0148(4) Uani 1 1 d . . . . .
C31 C 0.6469(2) 0.71578(19) 0.86853(16) 0.0184(5) Uani 1 1 d . . . . .
C32 C 0.7638(2) 0.7071(2) 0.89518(17) 0.0223(5) Uani 1 1 d . . . . .
H32 H 0.787862 0.673031 0.934333 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8445(2) 0.7484(2) 0.86433(18) 0.0240(6) Uani 1 1 d . . . . .
C34 C 0.8056(2) 0.8019(2) 0.80973(17) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.858969 0.833586 0.789307 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6899(2) 0.80828(19) 0.78584(16) 0.0187(5) Uani 1 1 d . . . . .
H35 H 0.665094 0.845383 0.749213 0.022 Uiso 1 1 calc R U . . .
C36 C 0.9697(2) 0.7348(3) 0.8865(2) 0.0343(7) Uani 1 1 d . . . . .
H36A H 0.982288 0.698532 0.927110 0.051 Uiso 1 1 calc R U . . .
H36B H 1.017915 0.798544 0.909662 0.051 Uiso 1 1 calc R U . . .
H36C H 0.990554 0.698462 0.837309 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3335(2) 0.58470(19) 0.86782(16) 0.0189(5) Uani 1 1 d . . . . .
H37 H 0.324583 0.534098 0.814356 0.023 Uiso 1 1 calc R U . . .
C38 C 0.3892(3) 0.5417(2) 0.93653(19) 0.0297(6) Uani 1 1 d . . . . .
H38A H 0.402895 0.591036 0.989715 0.045 Uiso 1 1 calc R U . . .
H38B H 0.462911 0.521534 0.928635 0.045 Uiso 1 1 calc R U . . .
H38C H 0.337459 0.485272 0.935071 0.045 Uiso 1 1 calc R U . . .
C39 C 0.2124(2) 0.6078(2) 0.87349(18) 0.0245(6) Uani 1 1 d . . . . .
H39A H 0.164430 0.548541 0.870813 0.037 Uiso 1 1 calc R U . . .
H39B H 0.177062 0.632334 0.827780 0.037 Uiso 1 1 calc R U . . .
H39C H 0.218421 0.657271 0.925488 0.037 Uiso 1 1 calc R U . . .
C40 C 0.4183(2) 0.8026(2) 0.95668(16) 0.0213(5) Uani 1 1 d . . . . .
H40 H 0.401221 0.775546 1.000310 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3200(3) 0.8598(2) 0.93150(18) 0.0279(6) Uani 1 1 d . . . . .
H41A H 0.313392 0.909883 0.979919 0.042 Uiso 1 1 calc R U . . .
H41B H 0.247197 0.815347 0.907307 0.042 Uiso 1 1 calc R U . . .
H41C H 0.336686 0.890832 0.891187 0.042 Uiso 1 1 calc R U . . .
C42 C 0.5325(3) 0.8723(2) 0.99452(18) 0.0285(6) Uani 1 1 d . . . . .
H42A H 0.550730 0.901240 0.953486 0.043 Uiso 1 1 calc R U . . .
H42B H 0.594610 0.836121 1.012537 0.043 Uiso 1 1 calc R U . . .
H42C H 0.525015 0.923830 1.041662 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2062(2) 0.63719(18) 0.66322(15) 0.0150(4) Uani 1 1 d . . . . .
C44 C 0.0881(2) 0.61725(19) 0.62419(17) 0.0191(5) Uani 1 1 d . . . . .
H44 H 0.054804 0.552805 0.592220 0.023 Uiso 1 1 calc R U . . .
C45 C 0.0195(2) 0.6902(2) 0.63162(17) 0.0201(5) Uani 1 1 d . . . . .
C46 C 0.0740(2) 0.7844(2) 0.67938(17) 0.0202(5) Uani 1 1 d . . . . .
H46 H 0.029785 0.836616 0.687319 0.024 Uiso 1 1 calc R U . . .
C47 C 0.1905(2) 0.80052(18) 0.71433(16) 0.0171(5) Uani 1 1 d . . . . .
H47 H 0.225519 0.864954 0.745134 0.021 Uiso 1 1 calc R U . . .
C48 C -0.1076(2) 0.6703(2) 0.5905(2) 0.0312(7) Uani 1 1 d . . . . .
H48A H -0.141325 0.730790 0.602886 0.047 Uiso 1 1 calc R U . . .
H48B H -0.119745 0.644534 0.531081 0.047 Uiso 1 1 calc R U . . .
H48C H -0.144881 0.622489 0.610717 0.047 Uiso 1 1 calc R U . . .
C49 C 0.4787(2) 0.49091(19) 0.71877(16) 0.0179(5) Uani 1 1 d . . . . .
H49 H 0.481678 0.502587 0.778079 0.021 Uiso 1 1 calc R U . . .
C50 C 0.6028(2) 0.4847(2) 0.70952(18) 0.0238(6) Uani 1 1 d . . . . .
H50A H 0.631505 0.429378 0.726638 0.036 Uiso 1 1 calc R U . . .
H50B H 0.653145 0.544883 0.743964 0.036 Uiso 1 1 calc R U . . .
H50C H 0.602557 0.475753 0.652079 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4007(2) 0.39424(19) 0.67055(19) 0.0243(6) Uani 1 1 d . . . . .
H51A H 0.393128 0.382967 0.611815 0.036 Uiso 1 1 calc R U . . .
H51B H 0.324257 0.396968 0.681026 0.036 Uiso 1 1 calc R U . . .
H51C H 0.434921 0.341035 0.688021 0.036 Uiso 1 1 calc R U . . .
C52 C 0.4507(2) 0.59155(19) 0.58336(15) 0.0185(5) Uani 1 1 d . . . . .
H52 H 0.459262 0.522701 0.557031 0.022 Uiso 1 1 calc R U . . .
C53 C 0.5637(3) 0.6548(2) 0.59210(18) 0.0291(6) Uani 1 1 d . . . . .
H53A H 0.580952 0.642228 0.538623 0.044 Uiso 1 1 calc R U . . .
H53B H 0.626849 0.638962 0.631075 0.044 Uiso 1 1 calc R U . . .
H53C H 0.555536 0.723635 0.612184 0.044 Uiso 1 1 calc R U . . .
C54 C 0.3514(3) 0.6187(2) 0.52488(17) 0.0293(6) Uani 1 1 d . . . . .
H54A H 0.337760 0.684861 0.549940 0.044 Uiso 1 1 calc R U . . .
H54B H 0.281268 0.572996 0.513924 0.044 Uiso 1 1 calc R U . . .
H54C H 0.371467 0.615668 0.473304 0.044 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 N2 2.057(2) . ?
Ir1 N1 2.065(2) . ?
Ir1 Si2 2.2499(7) . ?
Ir1 Si1 2.2700(7) . ?
Ir1 Cl1 2.4335(6) . ?
Si1 O1 1.7282(18) . ?
Si1 C7 1.900(3) . ?
Si1 C10 1.911(2) . ?
Si2 O2 1.7338(18) . ?
Si2 C19 1.893(3) . ?
Si2 C22 1.905(3) . ?
N1 C1 1.359(3) . ?
N1 C5 1.372(3) . ?
N2 C13 1.363(3) . ?
N2 C17 1.363(3) . ?
O1 C1 1.330(3) . ?
O2 C13 1.333(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(3) . ?
C3 C6 1.504(3) . ?
C4 C5 1.367(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.536(4) . ?
C7 C9 1.537(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.535(4) . ?
C10 C11 1.539(4) . ?
C10 H10 1.0000 . ?
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 C14 1.392(3) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(4) . ?
C15 C18 1.496(4) . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(3) . ?
C19 C21 1.542(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(4) . ?
C22 C23 1.538(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Ir31 N31 2.058(2) . ?
Ir31 N32 2.061(2) . ?
Ir31 Si31 2.2515(7) . ?
Ir31 Si32 2.2579(7) . ?
Ir31 Cl31 2.4151(7) . ?
Si31 O31 1.7333(19) . ?
Si31 C37 1.896(3) . ?
Si31 C40 1.908(3) . ?
Si32 O32 1.7320(19) . ?
Si32 C49 1.893(3) . ?
Si32 C52 1.906(3) . ?
O31 C31 1.332(3) . ?
O32 C43 1.328(3) . ?
N31 C31 1.355(3) . ?
N31 C35 1.368(3) . ?
N32 C43 1.361(3) . ?
N32 C47 1.365(3) . ?
C31 C32 1.399(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(4) . ?
C33 C36 1.505(4) . ?
C34 C35 1.373(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.536(4) . ?
C37 C38 1.536(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.535(4) . ?
C40 C42 1.536(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.397(3) . ?
C44 C45 1.379(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(4) . ?
C45 C48 1.501(4) . ?
C46 C47 1.368(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.534(4) . ?
C49 C50 1.544(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.529(4) . ?
C52 C53 1.535(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 175.56(8) . . ?
N2 Ir1 Si2 80.69(6) . . ?
N1 Ir1 Si2 97.88(6) . . ?
N2 Ir1 Si1 94.56(6) . . ?
N1 Ir1 Si1 81.17(6) . . ?
Si2 Ir1 Si1 87.96(2) . . ?
N2 Ir1 Cl1 91.15(6) . . ?
N1 Ir1 Cl1 93.07(6) . . ?
Si2 Ir1 Cl1 125.97(2) . . ?
Si1 Ir1 Cl1 146.07(2) . . ?
O1 Si1 C7 104.40(10) . . ?
O1 Si1 C10 102.73(10) . . ?
C7 Si1 C10 108.15(11) . . ?
O1 Si1 Ir1 99.93(6) . . ?
C7 Si1 Ir1 128.46(8) . . ?
C10 Si1 Ir1 109.74(8) . . ?
O2 Si2 C19 105.53(10) . . ?
O2 Si2 C22 104.61(11) . . ?
C19 Si2 C22 108.90(12) . . ?
O2 Si2 Ir1 100.42(6) . . ?
C19 Si2 Ir1 127.17(8) . . ?
C22 Si2 Ir1 107.79(9) . . ?
C1 N1 C5 116.6(2) . . ?
C1 N1 Ir1 119.23(16) . . ?
C5 N1 Ir1 124.10(16) . . ?
C13 N2 C17 117.7(2) . . ?
C13 N2 Ir1 119.52(17) . . ?
C17 N2 Ir1 122.35(17) . . ?
C1 O1 Si1 117.39(15) . . ?
C13 O2 Si2 117.04(16) . . ?
O1 C1 N1 119.1(2) . . ?
O1 C1 C2 118.6(2) . . ?
N1 C1 C2 122.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 C6 120.9(2) . . ?
C4 C3 C6 121.9(2) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 123.4(2) . . ?
C4 C5 H5 118.3 . . ?
N1 C5 H5 118.3 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 110.3(2) . . ?
C8 C7 Si1 111.38(18) . . ?
C9 C7 Si1 112.01(17) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
Si1 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 109.0(2) . . ?
C12 C10 Si1 111.68(17) . . ?
C11 C10 Si1 113.71(18) . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
Si1 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N2 118.2(2) . . ?
O2 C13 C14 119.9(2) . . ?
N2 C13 C14 121.8(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C18 122.1(3) . . ?
C16 C15 C18 120.3(2) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C17 C16 122.7(2) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.4(2) . . ?
C20 C19 Si2 111.26(18) . . ?
C21 C19 Si2 112.02(18) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
Si2 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.4(2) . . ?
C24 C22 Si2 112.57(19) . . ?
C23 C22 Si2 112.51(18) . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
Si2 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N31 Ir31 N32 175.28(8) . . ?
N31 Ir31 Si31 80.67(6) . . ?
N32 Ir31 Si31 97.40(6) . . ?
N31 Ir31 Si32 94.33(6) . . ?
N32 Ir31 Si32 81.24(6) . . ?
Si31 Ir31 Si32 87.31(2) . . ?
N31 Ir31 Cl31 92.29(6) . . ?
N32 Ir31 Cl31 92.16(6) . . ?
Si31 Ir31 Cl31 133.44(3) . . ?
Si32 Ir31 Cl31 139.25(3) . . ?
O31 Si31 C37 106.08(11) . . ?
O31 Si31 C40 103.97(11) . . ?
C37 Si31 C40 108.47(12) . . ?
O31 Si31 Ir31 100.44(7) . . ?
C37 Si31 Ir31 127.45(9) . . ?
C40 Si31 Ir31 107.86(9) . . ?
O32 Si32 C49 105.57(10) . . ?
O32 Si32 C52 102.61(10) . . ?
C49 Si32 C52 107.44(11) . . ?
O32 Si32 Ir31 100.17(6) . . ?
C49 Si32 Ir31 128.33(9) . . ?
C52 Si32 Ir31 109.53(8) . . ?
C31 O31 Si31 116.87(16) . . ?
C43 O32 Si32 117.19(16) . . ?
C31 N31 C35 117.6(2) . . ?
C31 N31 Ir31 119.64(17) . . ?
C35 N31 Ir31 122.34(17) . . ?
C43 N32 C47 116.9(2) . . ?
C43 N32 Ir31 119.58(16) . . ?
C47 N32 Ir31 123.54(18) . . ?
O31 C31 N31 118.6(2) . . ?
O31 C31 C32 119.4(2) . . ?
N31 C31 C32 122.0(2) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 117.9(2) . . ?
C32 C33 C36 121.7(3) . . ?
C34 C33 C36 120.4(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N31 C35 C34 122.7(2) . . ?
N31 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.8(2) . . ?
C39 C37 Si31 111.37(18) . . ?
C38 C37 Si31 111.65(19) . . ?
C39 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
Si31 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.5(2) . . ?
C41 C40 Si31 112.49(19) . . ?
C42 C40 Si31 112.06(19) . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
Si31 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O32 C43 N32 118.6(2) . . ?
O32 C43 C44 119.3(2) . . ?
N32 C43 C44 122.1(2) . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 117.1(2) . . ?
C44 C45 C48 121.5(3) . . ?
C46 C45 C48 121.4(2) . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
N32 C47 C46 123.3(2) . . ?
N32 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 110.2(2) . . ?
C51 C49 Si32 111.10(18) . . ?
C50 C49 Si32 111.38(18) . . ?
C51 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
Si32 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 109.5(2) . . ?
C54 C52 Si32 111.99(18) . . ?
C53 C52 Si32 113.66(18) . . ?
C54 C52 H52 107.1 . . ?
C53 C52 H52 107.1 . . ?
Si32 C52 H52 107.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C7 Si1 O1 C1 152.91(17) . . . . ?
C10 Si1 O1 C1 -94.28(18) . . . . ?
Ir1 Si1 O1 C1 18.74(17) . . . . ?
C19 Si2 O2 C13 151.41(18) . . . . ?
C22 Si2 O2 C13 -93.76(19) . . . . ?
Ir1 Si2 O2 C13 17.89(18) . . . . ?
Si1 O1 C1 N1 -13.6(3) . . . . ?
Si1 O1 C1 C2 166.92(17) . . . . ?
C5 N1 C1 O1 -178.5(2) . . . . ?
Ir1 N1 C1 O1 -0.8(3) . . . . ?
C5 N1 C1 C2 1.0(3) . . . . ?
Ir1 N1 C1 C2 178.64(18) . . . . ?
O1 C1 C2 C3 178.1(2) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C6 -178.9(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C6 C3 C4 C5 179.6(2) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
Ir1 N1 C5 C4 -177.72(19) . . . . ?
O1 Si1 C7 C8 28.4(2) . . . . ?
C10 Si1 C7 C8 -80.5(2) . . . . ?
Ir1 Si1 C7 C8 143.94(15) . . . . ?
O1 Si1 C7 C9 152.51(18) . . . . ?
C10 Si1 C7 C9 43.6(2) . . . . ?
Ir1 Si1 C7 C9 -91.95(19) . . . . ?
Si2 O2 C13 N2 -7.3(3) . . . . ?
Si2 O2 C13 C14 174.49(19) . . . . ?
C17 N2 C13 O2 177.1(2) . . . . ?
Ir1 N2 C13 O2 -10.0(3) . . . . ?
C17 N2 C13 C14 -4.7(4) . . . . ?
Ir1 N2 C13 C14 168.19(19) . . . . ?
O2 C13 C14 C15 179.8(2) . . . . ?
N2 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 2.5(4) . . . . ?
C13 C14 C15 C18 -175.6(3) . . . . ?
C14 C15 C16 C17 -3.5(4) . . . . ?
C18 C15 C16 C17 174.7(2) . . . . ?
C13 N2 C17 C16 3.8(4) . . . . ?
Ir1 N2 C17 C16 -168.94(19) . . . . ?
C15 C16 C17 N2 0.3(4) . . . . ?
O2 Si2 C19 C20 159.56(17) . . . . ?
C22 Si2 C19 C20 47.7(2) . . . . ?
Ir1 Si2 C19 C20 -83.94(19) . . . . ?
O2 Si2 C19 C21 35.4(2) . . . . ?
C22 Si2 C19 C21 -76.4(2) . . . . ?
Ir1 Si2 C19 C21 151.90(15) . . . . ?
C37 Si31 O31 C31 151.86(19) . . . . ?
C40 Si31 O31 C31 -93.8(2) . . . . ?
Ir31 Si31 O31 C31 17.70(19) . . . . ?
C49 Si32 O32 C43 153.83(17) . . . . ?
C52 Si32 O32 C43 -93.76(18) . . . . ?
Ir31 Si32 O32 C43 19.08(17) . . . . ?
Si31 O31 C31 N31 -8.1(3) . . . . ?
Si31 O31 C31 C32 174.4(2) . . . . ?
C35 N31 C31 O31 178.9(2) . . . . ?
Ir31 N31 C31 O31 -8.5(3) . . . . ?
C35 N31 C31 C32 -3.6(4) . . . . ?
Ir31 N31 C31 C32 169.0(2) . . . . ?
O31 C31 C32 C33 177.7(2) . . . . ?
N31 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 3.0(4) . . . . ?
C31 C32 C33 C36 -175.5(3) . . . . ?
C32 C33 C34 C35 -2.8(4) . . . . ?
C36 C33 C34 C35 175.7(3) . . . . ?
C31 N31 C35 C34 3.9(4) . . . . ?
Ir31 N31 C35 C34 -168.6(2) . . . . ?
C33 C34 C35 N31 -0.6(4) . . . . ?
O31 Si31 C37 C39 160.21(18) . . . . ?
C40 Si31 C37 C39 49.0(2) . . . . ?
Ir31 Si31 C37 C39 -82.5(2) . . . . ?
O31 Si31 C37 C38 35.8(2) . . . . ?
C40 Si31 C37 C38 -75.4(2) . . . . ?
Ir31 Si31 C37 C38 153.09(16) . . . . ?
Si32 O32 C43 N32 -15.1(3) . . . . ?
Si32 O32 C43 C44 165.05(18) . . . . ?
C47 N32 C43 O32 -177.4(2) . . . . ?
Ir31 N32 C43 O32 1.3(3) . . . . ?
C47 N32 C43 C44 2.5(3) . . . . ?
Ir31 N32 C43 C44 -178.81(19) . . . . ?
O32 C43 C44 C45 177.4(2) . . . . ?
N32 C43 C44 C45 -2.5(4) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C43 C44 C45 C48 -179.7(3) . . . . ?
C44 C45 C46 C47 1.5(4) . . . . ?
C48 C45 C46 C47 -178.4(3) . . . . ?
C43 N32 C47 C46 -0.5(4) . . . . ?
Ir31 N32 C47 C46 -179.13(19) . . . . ?
C45 C46 C47 N32 -1.5(4) . . . . ?
O32 Si32 C49 C51 32.0(2) . . . . ?
C52 Si32 C49 C51 -76.9(2) . . . . ?
Ir31 Si32 C49 C51 149.04(15) . . . . ?
O32 Si32 C49 C50 155.35(18) . . . . ?
C52 Si32 C49 C50 46.4(2) . . . . ?
Ir31 Si32 C49 C50 -87.7(2) . . . . ?

_refine_diff_density_max         3.258
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.135

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1989981'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea ISQCH, CSIC Univ Zaragoza)
Spain
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 F3 Ir N2 O4 Si2'
_chemical_formula_sum            'C26 H40 F3 Ir N2 O4 Si2'
_chemical_formula_weight         749.98

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'
F F 0.0171 0.0103 '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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2857(5)
_cell_length_b                   11.6094(6)
_cell_length_c                   14.7740(8)
_cell_angle_alpha                91.0610(10)
_cell_angle_beta                 96.4680(10)
_cell_angle_gamma                104.4890(10)
_cell_volume                     1530.38(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.230
_cell_measurement_theta_max      28.7905

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.491
_shelx_estimated_absorpt_T_min   0.5243
_shelx_estimated_absorpt_T_max   0.7458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_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            17768
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         28.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7361
_reflns_number_gt                6783
_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 APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'



_refine_special_details          
;
All the hydrogen atoms have been observed in Fourier
difference maps. However, to increase the data/parameter ratio, 
they have been included in the model in calculated positions and refined
with a riding model.

The CF3 group has been found to be disordered. Fluorine atoms
have been included in the model in two sets of positions with
complementary occupancy factors (0.529/0.471(8)) and isotropically
refined.

At the end of the refinement, when convergence is achieved,
highest residual density peaks are observed close to iridium 
atom and in the disordered region. They have no chemical sense.
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+6.0721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7361
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.013
_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 0.24389(2) 0.71720(2) 0.75025(2) 0.01570(5) Uani 1 1 d . . . . .
Si1 Si 0.44717(11) 0.73101(9) 0.67497(7) 0.0156(2) Uani 1 1 d . . . . .
Si2 Si 0.28227(12) 0.91799(9) 0.75665(7) 0.0170(2) Uani 1 1 d . . . . .
N1 N 0.4004(4) 0.7066(3) 0.8589(2) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.1058(4) 0.7340(3) 0.6342(2) 0.0171(6) Uani 1 1 d . . . . .
O1 O 0.5875(3) 0.7708(2) 0.76605(19) 0.0194(6) Uani 1 1 d . . . . .
O2 O 0.2058(3) 0.9377(2) 0.64659(19) 0.0194(6) Uani 1 1 d . . . . .
O3 O 0.0316(3) 0.6448(3) 0.8325(2) 0.0289(7) Uani 1 1 d . . . . .
O4 O 0.1125(3) 0.5099(3) 0.7575(2) 0.0270(7) Uani 1 1 d . . . . .
C1 C 0.5488(4) 0.7348(3) 0.8470(3) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.6600(5) 0.7257(4) 0.9167(3) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.762173 0.746631 0.906313 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6220(5) 0.6864(4) 1.0009(3) 0.0229(8) Uani 1 1 d . . . . .
C4 C 0.4696(5) 0.6579(4) 1.0123(3) 0.0246(9) Uani 1 1 d . . . . .
H4 H 0.438878 0.630728 1.069072 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3639(5) 0.6690(4) 0.9421(3) 0.0230(8) Uani 1 1 d . . . . .
H5 H 0.261502 0.649727 0.952081 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7397(5) 0.6720(4) 1.0753(3) 0.0307(10) Uani 1 1 d . . . . .
H6A H 0.712874 0.693263 1.134503 0.046 Uiso 1 1 calc R U . . .
H6B H 0.836772 0.724273 1.065558 0.046 Uiso 1 1 calc R U . . .
H6C H 0.746190 0.589012 1.074301 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4914(4) 0.8391(4) 0.5812(3) 0.0213(8) Uani 1 1 d . . . . .
H7 H 0.445596 0.906123 0.593876 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6593(5) 0.8959(4) 0.5755(3) 0.0289(9) Uani 1 1 d . . . . .
H8A H 0.708689 0.833533 0.561260 0.043 Uiso 1 1 calc R U . . .
H8B H 0.706310 0.936644 0.634058 0.043 Uiso 1 1 calc R U . . .
H8C H 0.669298 0.953446 0.527423 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4118(5) 0.7797(4) 0.4886(3) 0.0271(9) Uani 1 1 d . . . . .
H9A H 0.416343 0.840221 0.442929 0.041 Uiso 1 1 calc R U . . .
H9B H 0.306838 0.741169 0.494589 0.041 Uiso 1 1 calc R U . . .
H9C H 0.461602 0.719798 0.469381 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4676(4) 0.5788(4) 0.6370(3) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.387662 0.546424 0.585178 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4478(5) 0.4896(4) 0.7127(3) 0.0281(9) Uani 1 1 d . . . . .
H11A H 0.457558 0.412647 0.689478 0.042 Uiso 1 1 calc R U . . .
H11B H 0.348388 0.479794 0.732477 0.042 Uiso 1 1 calc R U . . .
H11C H 0.524873 0.519424 0.764497 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6203(5) 0.5873(4) 0.6026(3) 0.0289(9) Uani 1 1 d . . . . .
H12A H 0.700846 0.628388 0.649491 0.043 Uiso 1 1 calc R U . . .
H12B H 0.626159 0.632022 0.546881 0.043 Uiso 1 1 calc R U . . .
H12C H 0.630889 0.507037 0.589384 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1200(4) 0.8420(3) 0.5984(3) 0.0176(7) Uani 1 1 d . . . . .
C14 C 0.0523(4) 0.8559(4) 0.5111(3) 0.0198(8) Uani 1 1 d . . . . .
H14 H 0.066319 0.932956 0.487507 0.024 Uiso 1 1 calc R U . . .
C15 C -0.0349(5) 0.7577(4) 0.4591(3) 0.0229(8) Uani 1 1 d . . . . .
C16 C -0.0551(4) 0.6466(4) 0.4983(3) 0.0246(9) Uani 1 1 d . . . . .
H16 H -0.117140 0.577347 0.465646 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0152(4) 0.6382(4) 0.5843(3) 0.0219(8) Uani 1 1 d . . . . .
H17 H -0.000327 0.562194 0.609804 0.026 Uiso 1 1 calc R U . . .
C18 C -0.1062(6) 0.7691(5) 0.3640(4) 0.0381(12) Uani 1 1 d . . . . .
H18A H -0.102147 0.853033 0.353968 0.057 Uiso 1 1 calc R U . . .
H18B H -0.210882 0.722555 0.356574 0.057 Uiso 1 1 calc R U . . .
H18C H -0.051843 0.739201 0.319526 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4712(5) 1.0308(4) 0.7719(3) 0.0213(8) Uani 1 1 d . . . . .
H19 H 0.537315 1.001665 0.732948 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5479(6) 1.0435(4) 0.8704(3) 0.0314(10) Uani 1 1 d . . . . .
H20A H 0.650032 1.094298 0.872916 0.047 Uiso 1 1 calc R U . . .
H20B H 0.551589 0.964662 0.891636 0.047 Uiso 1 1 calc R U . . .
H20C H 0.491048 1.079529 0.909671 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4597(5) 1.1536(4) 0.7390(3) 0.0253(9) Uani 1 1 d . . . . .
H21A H 0.395945 1.185206 0.776224 0.038 Uiso 1 1 calc R U . . .
H21B H 0.415792 1.145552 0.675008 0.038 Uiso 1 1 calc R U . . .
H21C H 0.559865 1.208285 0.744950 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1523(5) 0.9687(4) 0.8314(3) 0.0244(9) Uani 1 1 d . . . . .
H22 H 0.182372 1.057729 0.835684 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1689(6) 0.9262(5) 0.9292(3) 0.0393(12) Uani 1 1 d . . . . .
H23A H 0.109698 0.962092 0.966868 0.059 Uiso 1 1 calc R U . . .
H23B H 0.274639 0.950234 0.954952 0.059 Uiso 1 1 calc R U . . .
H23C H 0.133091 0.839237 0.928173 0.059 Uiso 1 1 calc R U . . .
C24 C -0.0128(5) 0.9306(5) 0.7898(3) 0.0317(10) Uani 1 1 d . . . . .
H24A H -0.046256 0.843470 0.784617 0.048 Uiso 1 1 calc R U . . .
H24B H -0.023180 0.962553 0.729185 0.048 Uiso 1 1 calc R U . . .
H24C H -0.074096 0.961533 0.829173 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0249(5) 0.5413(4) 0.8057(3) 0.0272(9) Uani 1 1 d . . . . .
C26 C -0.1050(6) 0.4416(5) 0.8331(5) 0.0489(16) Uani 1 1 d . . . . .
F1A F -0.0903(7) 0.3294(6) 0.8149(5) 0.0463(18) Uiso 0.529(8) 1 d . . P A 1
F2A F -0.2320(9) 0.4539(7) 0.8122(6) 0.066(2) Uiso 0.529(8) 1 d . . P A 1
F3A F -0.0816(10) 0.4360(8) 0.9298(6) 0.073(3) Uiso 0.529(8) 1 d . . P A 1
F1B F -0.0755(10) 0.3546(8) 0.8642(7) 0.064(3) Uiso 0.471(8) 1 d . . P A 2
F2B F -0.2051(10) 0.4020(8) 0.7497(6) 0.069(3) Uiso 0.471(8) 1 d . . P A 2
F3B F -0.2043(10) 0.4838(8) 0.8736(6) 0.061(3) Uiso 0.471(8) 1 d . . P A 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
Ir N2 2.065(3) . ?
Ir N1 2.068(3) . ?
Ir Si2 2.2668(11) . ?
Ir Si1 2.2702(10) . ?
Ir O3 2.413(3) . ?
Ir O4 2.421(3) . ?
Si1 O1 1.733(3) . ?
Si1 C7 1.896(4) . ?
Si1 C10 1.905(4) . ?
Si2 O2 1.742(3) . ?
Si2 C19 1.896(4) . ?
Si2 C22 1.911(4) . ?
N1 C5 1.362(5) . ?
N1 C1 1.367(5) . ?
N2 C13 1.352(5) . ?
N2 C17 1.360(5) . ?
O1 C1 1.332(5) . ?
O2 C13 1.333(5) . ?
O3 C25 1.243(6) . ?
O4 C25 1.253(5) . ?
C1 C2 1.399(6) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(6) . ?
C3 C6 1.503(6) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.542(6) . ?
C7 C8 1.546(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.533(6) . ?
C10 C12 1.540(6) . ?
C10 H10 1.0000 . ?
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 C14 1.400(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(6) . ?
C15 C18 1.508(6) . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(6) . ?
C19 C21 1.539(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.536(6) . ?
C22 C23 1.540(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.545(6) . ?
C26 F1B 1.197(10) . ?
C26 F2A 1.229(9) . ?
C26 F3B 1.337(10) . ?
C26 F1A 1.368(9) . ?
C26 F3A 1.425(10) . ?
C26 F2B 1.450(11) . ?

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
N2 Ir N1 174.15(13) . . ?
N2 Ir Si2 81.12(9) . . ?
N1 Ir Si2 97.40(10) . . ?
N2 Ir Si1 93.81(9) . . ?
N1 Ir Si1 80.54(10) . . ?
Si2 Ir Si1 91.13(4) . . ?
N2 Ir O3 91.48(12) . . ?
N1 Ir O3 94.37(12) . . ?
Si2 Ir O3 104.86(8) . . ?
Si1 Ir O3 163.77(8) . . ?
N2 Ir O4 91.14(12) . . ?
N1 Ir O4 92.18(12) . . ?
Si2 Ir O4 158.33(8) . . ?
Si1 Ir O4 109.65(8) . . ?
O3 Ir O4 54.85(11) . . ?
O1 Si1 C7 109.25(17) . . ?
O1 Si1 C10 101.67(16) . . ?
C7 Si1 C10 109.67(19) . . ?
O1 Si1 Ir 99.51(10) . . ?
C7 Si1 Ir 122.05(13) . . ?
C10 Si1 Ir 112.21(13) . . ?
O2 Si2 C19 104.05(17) . . ?
O2 Si2 C22 103.03(17) . . ?
C19 Si2 C22 108.94(19) . . ?
O2 Si2 Ir 99.67(10) . . ?
C19 Si2 Ir 125.91(13) . . ?
C22 Si2 Ir 111.91(14) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Ir 123.6(3) . . ?
C1 N1 Ir 119.0(3) . . ?
C13 N2 C17 117.4(3) . . ?
C13 N2 Ir 119.4(3) . . ?
C17 N2 Ir 122.5(3) . . ?
C1 O1 Si1 115.8(2) . . ?
C13 O2 Si2 117.9(3) . . ?
C25 O3 Ir 89.7(3) . . ?
C25 O4 Ir 89.1(3) . . ?
O1 C1 N1 118.6(3) . . ?
O1 C1 C2 119.5(4) . . ?
N1 C1 C2 121.9(4) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C6 121.0(4) . . ?
C4 C3 C6 121.9(4) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 110.9(3) . . ?
C9 C7 Si1 109.8(3) . . ?
C8 C7 Si1 116.2(3) . . ?
C9 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
Si1 C7 H7 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 108.8(3) . . ?
C11 C10 Si1 112.7(3) . . ?
C12 C10 Si1 111.7(3) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
Si1 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N2 118.7(3) . . ?
O2 C13 C14 119.1(4) . . ?
N2 C13 C14 122.2(4) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 117.5(4) . . ?
C14 C15 C18 121.5(4) . . ?
C16 C15 C18 121.0(4) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C17 C16 122.9(4) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.9(4) . . ?
C20 C19 Si2 112.9(3) . . ?
C21 C19 Si2 111.8(3) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
Si2 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.1(4) . . ?
C24 C22 Si2 112.5(3) . . ?
C23 C22 Si2 112.4(3) . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
Si2 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 126.3(4) . . ?
O3 C25 C26 117.1(4) . . ?
O4 C25 C26 116.7(4) . . ?
F1B C26 F3B 116.0(8) . . ?
F2A C26 F1A 114.3(7) . . ?
F2A C26 F3A 107.9(7) . . ?
F1A C26 F3A 95.2(6) . . ?
F1B C26 F2B 106.5(8) . . ?
F3B C26 F2B 94.3(6) . . ?
F1B C26 C25 118.0(6) . . ?
F2A C26 C25 116.1(6) . . ?
F3B C26 C25 112.8(6) . . ?
F1A C26 C25 113.5(5) . . ?
F3A C26 C25 107.2(6) . . ?
F2B C26 C25 105.5(6) . . ?

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
C7 Si1 O1 C1 156.0(3) . . . . ?
C10 Si1 O1 C1 -88.2(3) . . . . ?
Ir Si1 O1 C1 27.0(3) . . . . ?
C19 Si2 O2 C13 146.0(3) . . . . ?
C22 Si2 O2 C13 -100.4(3) . . . . ?
Ir Si2 O2 C13 15.0(3) . . . . ?
Si1 O1 C1 N1 -21.1(4) . . . . ?
Si1 O1 C1 C2 158.3(3) . . . . ?
C5 N1 C1 O1 179.5(3) . . . . ?
Ir N1 C1 O1 1.5(5) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
Ir N1 C1 C2 -177.9(3) . . . . ?
O1 C1 C2 C3 -178.9(4) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C6 177.8(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C6 C3 C4 C5 -178.2(4) . . . . ?
C1 N1 C5 C4 -0.6(6) . . . . ?
Ir N1 C5 C4 177.2(3) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
O1 Si1 C7 C9 156.3(3) . . . . ?
C10 Si1 C7 C9 45.7(3) . . . . ?
Ir Si1 C7 C9 -88.6(3) . . . . ?
O1 Si1 C7 C8 29.4(4) . . . . ?
C10 Si1 C7 C8 -81.2(4) . . . . ?
Ir Si1 C7 C8 144.5(3) . . . . ?
Si2 O2 C13 N2 -4.9(5) . . . . ?
Si2 O2 C13 C14 177.5(3) . . . . ?
C17 N2 C13 O2 178.8(3) . . . . ?
Ir N2 C13 O2 -10.5(5) . . . . ?
C17 N2 C13 C14 -3.7(5) . . . . ?
Ir N2 C13 C14 167.0(3) . . . . ?
O2 C13 C14 C15 178.8(4) . . . . ?
N2 C13 C14 C15 1.3(6) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C13 C14 C15 C18 -178.4(4) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C18 C15 C16 C17 178.0(4) . . . . ?
C13 N2 C17 C16 3.3(6) . . . . ?
Ir N2 C17 C16 -167.2(3) . . . . ?
C15 C16 C17 N2 -0.3(6) . . . . ?
O2 Si2 C19 C20 170.5(3) . . . . ?
C22 Si2 C19 C20 61.1(4) . . . . ?
Ir Si2 C19 C20 -76.2(3) . . . . ?
O2 Si2 C19 C21 45.9(3) . . . . ?
C22 Si2 C19 C21 -63.4(3) . . . . ?
Ir Si2 C19 C21 159.2(2) . . . . ?
Ir O3 C25 O4 2.3(5) . . . . ?
Ir O3 C25 C26 -176.9(4) . . . . ?
Ir O4 C25 O3 -2.3(5) . . . . ?
Ir O4 C25 C26 176.9(4) . . . . ?
O3 C25 C26 F1B -131.9(8) . . . . ?
O4 C25 C26 F1B 48.8(10) . . . . ?
O3 C25 C26 F2A 55.3(9) . . . . ?
O4 C25 C26 F2A -124.0(7) . . . . ?
O3 C25 C26 F3B 7.8(8) . . . . ?
O4 C25 C26 F3B -171.5(6) . . . . ?
O3 C25 C26 F1A -169.3(5) . . . . ?
O4 C25 C26 F1A 11.4(8) . . . . ?
O3 C25 C26 F3A -65.5(6) . . . . ?
O4 C25 C26 F3A 115.3(6) . . . . ?
O3 C25 C26 F2B 109.4(6) . . . . ?
O4 C25 C26 F2B -69.9(6) . . . . ?

_refine_diff_density_max         2.089
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.140

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1989982'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea ISQCH, CSIC Univ Zaragoza)
Spain
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H40 F3 Ir N2 O5 S Si2'
_chemical_formula_sum            'C25 H40 F3 Ir N2 O5 S Si2'
_chemical_formula_weight         786.03

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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.4264(6)
_cell_length_b                   16.6127(9)
_cell_length_c                   18.0892(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.6090(10)
_cell_angle_gamma                90
_cell_volume                     3133.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      30.059

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    4.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3767
_exptl_absorpt_correction_T_max  0.5274
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_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 DUO system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            36878
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         30.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8700
_reflns_number_gt                7346
_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 APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'


_refine_special_details          
;
Triflate ligand has been found to be disordered. It has been included in 
the model in two sets of positions with complementary occupancy factors 
(0.771/0.229(2)). Most of the atoms of the disordered group have been 
isotropically refined, as interatomic distances are shorter than 1 Amstrong.


Hydrogen atoms have been observed in Fourier difference maps. However, to 
increase the data/parameters ratio, they have been included in the model in
calculated positions and refined riding to their carbon parent atoms.

At the end of the refinement, when convergence is achieved, highest residual
density peaks are observed close to the metal atom or in the disodered 
O3SCF3 region. They have no chemical sense.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+4.6420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Direct method'
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8700
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Ir Ir 0.70058(2) 0.60487(2) 0.75684(2) 0.01392(3) Uani 1 1 d . . . . .
Si1 Si 0.71171(7) 0.52336(5) 0.65727(4) 0.01533(15) Uani 1 1 d . . . . .
Si2 Si 0.91287(8) 0.62732(5) 0.74962(5) 0.01807(16) Uani 1 1 d . . . . .
O1 O 0.76223(19) 0.43556(12) 0.69957(10) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.9153(2) 0.69596(13) 0.67751(12) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.7149(2) 0.49669(14) 0.81055(13) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.6984(2) 0.71166(14) 0.69983(13) 0.0170(5) Uani 1 1 d . . . . .
S1A S 0.41220(9) 0.67119(6) 0.85274(5) 0.0183(2) Uiso 0.771(2) 1 d . . P A 1
O3A O 0.5201(3) 0.62226(19) 0.82691(19) 0.0306(7) Uiso 0.771(2) 1 d . . P A 1
O4A O 0.3240(3) 0.62837(18) 0.89849(16) 0.0256(6) Uiso 0.771(2) 1 d . . P A 1
O5A O 0.3562(3) 0.7210(2) 0.79629(18) 0.0297(7) Uiso 0.771(2) 1 d . . P A 1
C25A C 0.4918(5) 0.7407(3) 0.9161(3) 0.0311(10) Uiso 0.771(2) 1 d . . P A 1
F1A F 0.5922(3) 0.77574(19) 0.88330(18) 0.0472(8) Uani 0.771(2) 1 d . . P A 1
F2A F 0.5341(4) 0.7028(2) 0.97590(17) 0.0637(11) Uani 0.771(2) 1 d . . P A 1
F3A F 0.4273(4) 0.7926(3) 0.9401(2) 0.0569(12) Uiso 0.771(2) 1 d . . P A 1
S1B S 0.4940(4) 0.6452(3) 0.8704(2) 0.0340(11) Uiso 0.229(2) 1 d . . P A 2
O3B O 0.6250(10) 0.6738(7) 0.8639(6) 0.032(2) Uiso 0.229(2) 1 d . . P A 2
O4B O 0.4669(13) 0.5988(8) 0.9368(8) 0.052(3) Uiso 0.229(2) 1 d . . P A 2
O5B O 0.4671(11) 0.6101(7) 0.8013(6) 0.030(2) Uiso 0.229(2) 1 d . . P A 2
C25B C 0.398(2) 0.7339(12) 0.8856(11) 0.049(5) Uiso 0.229(2) 1 d . . P A 2
F1B F 0.3827(15) 0.7707(10) 0.8189(7) 0.081(5) Uani 0.229(2) 1 d . . P A 2
F2B F 0.2773(11) 0.7095(10) 0.8992(7) 0.078(5) Uani 0.229(2) 1 d . . P A 2
F3B F 0.3900(9) 0.8016(6) 0.9316(5) 0.020(2) Uiso 0.229(2) 1 d . . P A 2
C1 C 0.7502(3) 0.42934(18) 0.77240(16) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.7750(3) 0.35645(18) 0.80784(17) 0.0201(6) Uani 1 1 d . . . . .
H2 H 0.799060 0.310686 0.779727 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7646(3) 0.35042(18) 0.88395(17) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.7257(3) 0.41962(19) 0.92285(17) 0.0243(7) Uani 1 1 d . . . . .
H4 H 0.716383 0.417826 0.975015 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7013(3) 0.48931(18) 0.88505(16) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.673533 0.534966 0.912141 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7899(4) 0.2719(2) 0.92330(19) 0.0306(7) Uani 1 1 d . . . . .
H6A H 0.714757 0.236887 0.918150 0.046 Uiso 1 1 calc R U . . .
H6B H 0.806851 0.282410 0.975824 0.046 Uiso 1 1 calc R U . . .
H6C H 0.864575 0.245532 0.901527 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8192(3) 0.53398(19) 0.57424(16) 0.0214(6) Uani 1 1 d . . . . .
H7 H 0.902452 0.557490 0.591740 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8477(3) 0.4501(2) 0.54123(17) 0.0265(7) Uani 1 1 d . . . . .
H8A H 0.766840 0.423196 0.528466 0.040 Uiso 1 1 calc R U . . .
H8B H 0.895028 0.417663 0.577650 0.040 Uiso 1 1 calc R U . . .
H8C H 0.899443 0.456252 0.496657 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7640(3) 0.5899(2) 0.51454(17) 0.0287(7) Uani 1 1 d . . . . .
H9A H 0.825450 0.595099 0.474211 0.043 Uiso 1 1 calc R U . . .
H9B H 0.747665 0.643106 0.535969 0.043 Uiso 1 1 calc R U . . .
H9C H 0.683425 0.567427 0.495258 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5415(3) 0.50176(18) 0.62401(16) 0.0197(6) Uani 1 1 d . . . . .
H10 H 0.547554 0.468910 0.577857 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4665(3) 0.5785(2) 0.60469(18) 0.0257(7) Uani 1 1 d . . . . .
H11A H 0.385522 0.564025 0.580170 0.039 Uiso 1 1 calc R U . . .
H11B H 0.517569 0.612045 0.571507 0.039 Uiso 1 1 calc R U . . .
H11C H 0.448641 0.608545 0.650067 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4669(3) 0.4514(2) 0.68117(18) 0.0265(7) Uani 1 1 d . . . . .
H12A H 0.454299 0.483413 0.726038 0.040 Uiso 1 1 calc R U . . .
H12B H 0.515782 0.402772 0.693456 0.040 Uiso 1 1 calc R U . . .
H12C H 0.383246 0.436205 0.660258 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8072(3) 0.73835(18) 0.66716(16) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.8086(3) 0.80787(18) 0.62386(16) 0.0222(6) Uani 1 1 d . . . . .
H14 H 0.885780 0.823973 0.600624 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6994(3) 0.85325(18) 0.61453(16) 0.0229(6) Uani 1 1 d . . . . .
C16 C 0.5883(3) 0.82679(19) 0.64964(17) 0.0230(6) Uani 1 1 d . . . . .
H16 H 0.511203 0.856892 0.645008 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5905(3) 0.75754(18) 0.69071(16) 0.0196(6) Uani 1 1 d . . . . .
H17 H 0.513758 0.740649 0.713870 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6983(4) 0.9293(2) 0.56954(19) 0.0305(7) Uani 1 1 d . . . . .
H18A H 0.686702 0.975641 0.602303 0.046 Uiso 1 1 calc R U . . .
H18B H 0.627667 0.927252 0.533427 0.046 Uiso 1 1 calc R U . . .
H18C H 0.779888 0.934558 0.543555 0.046 Uiso 1 1 calc R U . . .
C19 C 1.0342(3) 0.5472(2) 0.72756(18) 0.0243(6) Uani 1 1 d . . . . .
H19 H 0.991379 0.507262 0.694129 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0785(4) 0.5020(2) 0.7972(2) 0.0358(8) Uani 1 1 d . . . . .
H20A H 1.136769 0.458394 0.783307 0.054 Uiso 1 1 calc R U . . .
H20B H 1.003763 0.479391 0.822220 0.054 Uiso 1 1 calc R U . . .
H20C H 1.123213 0.539318 0.830579 0.054 Uiso 1 1 calc R U . . .
C21 C 1.1510(3) 0.5811(2) 0.6864(2) 0.0375(9) Uani 1 1 d . . . . .
H21A H 1.191018 0.623803 0.716043 0.056 Uiso 1 1 calc R U . . .
H21B H 1.123015 0.603173 0.638609 0.056 Uiso 1 1 calc R U . . .
H21C H 1.213319 0.537917 0.678231 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9728(3) 0.6887(2) 0.83205(18) 0.0297(7) Uani 1 1 d . . . . .
H22 H 1.068599 0.686548 0.831357 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9310(5) 0.6535(3) 0.9064(2) 0.0472(11) Uani 1 1 d . . . . .
H23A H 0.972865 0.683147 0.946793 0.071 Uiso 1 1 calc R U . . .
H23B H 0.955797 0.596623 0.909061 0.071 Uiso 1 1 calc R U . . .
H23C H 0.837721 0.658113 0.910876 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9348(4) 0.7781(2) 0.8276(2) 0.0386(9) Uani 1 1 d . . . . .
H24A H 0.841115 0.782723 0.826219 0.058 Uiso 1 1 calc R U . . .
H24B H 0.970484 0.801917 0.782780 0.058 Uiso 1 1 calc R U . . .
H24C H 0.968643 0.806499 0.871131 0.058 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
Ir N1 2.048(2) . ?
Ir N2 2.052(2) . ?
Ir Si2 2.2498(8) . ?
Ir Si1 2.2573(8) . ?
Ir O3A 2.299(3) . ?
Ir O3B 2.391(11) . ?
Si1 O1 1.727(2) . ?
Si1 C7 1.892(3) . ?
Si1 C10 1.902(3) . ?
Si2 O2 1.733(2) . ?
Si2 C19 1.882(3) . ?
Si2 C22 1.906(3) . ?
O1 C1 1.329(3) . ?
O2 C13 1.340(4) . ?
N1 C5 1.362(4) . ?
N1 C1 1.367(4) . ?
N2 C13 1.359(4) . ?
N2 C17 1.367(4) . ?
S1A O4A 1.433(3) . ?
S1A O5A 1.434(4) . ?
S1A O3A 1.468(3) . ?
S1A C25A 1.821(5) . ?
C25A F3A 1.178(6) . ?
C25A F2A 1.323(5) . ?
C25A F1A 1.342(5) . ?
S1B O5B 1.405(12) . ?
S1B O3B 1.452(11) . ?
S1B O4B 1.459(14) . ?
S1B C25B 1.80(2) . ?
C25B F2B 1.35(2) . ?
C25B F1B 1.36(2) . ?
C25B F3B 1.40(2) . ?
C1 C2 1.393(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 C6 1.507(4) . ?
C4 C5 1.367(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.533(4) . ?
C7 C8 1.546(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(4) . ?
C10 C12 1.546(4) . ?
C10 H10 1.0000 . ?
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 C14 1.396(4) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C18 1.503(4) . ?
C16 C17 1.370(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.533(5) . ?
C19 C21 1.541(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.534(5) . ?
C22 C24 1.538(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir N2 176.03(9) . . ?
N1 Ir Si2 96.09(7) . . ?
N2 Ir Si2 80.41(7) . . ?
N1 Ir Si1 81.26(7) . . ?
N2 Ir Si1 96.77(7) . . ?
Si2 Ir Si1 89.67(3) . . ?
N1 Ir O3A 84.54(10) . . ?
N2 Ir O3A 99.41(10) . . ?
Si2 Ir O3A 145.40(9) . . ?
Si1 Ir O3A 124.38(9) . . ?
N1 Ir O3B 93.4(3) . . ?
N2 Ir O3B 89.5(3) . . ?
Si2 Ir O3B 107.5(3) . . ?
Si1 Ir O3B 162.5(3) . . ?
O1 Si1 C7 104.47(12) . . ?
O1 Si1 C10 105.07(12) . . ?
C7 Si1 C10 108.98(13) . . ?
O1 Si1 Ir 99.85(7) . . ?
C7 Si1 Ir 127.84(11) . . ?
C10 Si1 Ir 108.05(10) . . ?
O2 Si2 C19 106.90(13) . . ?
O2 Si2 C22 103.27(13) . . ?
C19 Si2 C22 109.19(16) . . ?
O2 Si2 Ir 100.07(8) . . ?
C19 Si2 Ir 124.00(11) . . ?
C22 Si2 Ir 110.95(11) . . ?
C1 O1 Si1 118.26(18) . . ?
C13 O2 Si2 115.60(18) . . ?
C5 N1 C1 117.2(2) . . ?
C5 N1 Ir 122.7(2) . . ?
C1 N1 Ir 119.83(18) . . ?
C13 N2 C17 117.1(2) . . ?
C13 N2 Ir 119.7(2) . . ?
C17 N2 Ir 123.2(2) . . ?
O4A S1A O5A 116.05(19) . . ?
O4A S1A O3A 114.05(18) . . ?
O5A S1A O3A 113.6(2) . . ?
O4A S1A C25A 104.02(19) . . ?
O5A S1A C25A 105.1(2) . . ?
O3A S1A C25A 101.9(2) . . ?
S1A O3A Ir 151.6(2) . . ?
F3A C25A F2A 103.5(4) . . ?
F3A C25A F1A 107.2(4) . . ?
F2A C25A F1A 108.2(4) . . ?
F3A C25A S1A 116.0(4) . . ?
F2A C25A S1A 111.0(3) . . ?
F1A C25A S1A 110.4(3) . . ?
O5B S1B O3B 104.1(7) . . ?
O5B S1B O4B 118.4(8) . . ?
O3B S1B O4B 115.5(8) . . ?
O5B S1B C25B 111.7(8) . . ?
O3B S1B C25B 105.5(8) . . ?
O4B S1B C25B 101.2(9) . . ?
S1B O3B Ir 103.1(6) . . ?
F2B C25B F1B 101.2(17) . . ?
F2B C25B F3B 94.0(15) . . ?
F1B C25B F3B 99.1(15) . . ?
F2B C25B S1B 107.6(14) . . ?
F1B C25B S1B 107.0(13) . . ?
F3B C25B S1B 141.6(15) . . ?
O1 C1 N1 117.7(2) . . ?
O1 C1 C2 120.3(3) . . ?
N1 C1 C2 121.9(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 C6 121.1(3) . . ?
C4 C3 C6 121.3(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 110.3(3) . . ?
C9 C7 Si1 113.2(2) . . ?
C8 C7 Si1 109.9(2) . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
Si1 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.1(3) . . ?
C11 C10 Si1 112.7(2) . . ?
C12 C10 Si1 111.4(2) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
Si1 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N2 118.2(3) . . ?
O2 C13 C14 119.9(3) . . ?
N2 C13 C14 121.9(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 C18 121.9(3) . . ?
C16 C15 C18 120.6(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 C16 122.9(3) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.1(3) . . ?
C20 C19 Si2 111.7(2) . . ?
C21 C19 Si2 112.4(2) . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
Si2 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.8(3) . . ?
C23 C22 Si2 112.8(2) . . ?
C24 C22 Si2 113.2(2) . . ?
C23 C22 H22 106.9 . . ?
C24 C22 H22 106.9 . . ?
Si2 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C7 Si1 O1 C1 150.1(2) . . . . ?
C10 Si1 O1 C1 -95.3(2) . . . . ?
Ir Si1 O1 C1 16.6(2) . . . . ?
C19 Si2 O2 C13 155.1(2) . . . . ?
C22 Si2 O2 C13 -89.8(2) . . . . ?
Ir Si2 O2 C13 24.7(2) . . . . ?
O4A S1A O3A Ir 174.1(4) . . . . ?
O5A S1A O3A Ir 38.1(5) . . . . ?
C25A S1A O3A Ir -74.4(5) . . . . ?
O4A S1A C25A F3A -67.9(4) . . . . ?
O5A S1A C25A F3A 54.5(4) . . . . ?
O3A S1A C25A F3A 173.3(4) . . . . ?
O4A S1A C25A F2A 49.8(4) . . . . ?
O5A S1A C25A F2A 172.2(3) . . . . ?
O3A S1A C25A F2A -69.0(4) . . . . ?
O4A S1A C25A F1A 169.8(3) . . . . ?
O5A S1A C25A F1A -67.7(4) . . . . ?
O3A S1A C25A F1A 51.0(4) . . . . ?
O5B S1B O3B Ir -15.5(7) . . . . ?
O4B S1B O3B Ir 116.0(7) . . . . ?
C25B S1B O3B Ir -133.2(8) . . . . ?
O5B S1B C25B F2B 73.4(15) . . . . ?
O3B S1B C25B F2B -174.1(12) . . . . ?
O4B S1B C25B F2B -53.4(15) . . . . ?
O5B S1B C25B F1B -34.6(17) . . . . ?
O3B S1B C25B F1B 77.9(16) . . . . ?
O4B S1B C25B F1B -161.5(15) . . . . ?
O5B S1B C25B F3B -165(2) . . . . ?
O3B S1B C25B F3B -53(2) . . . . ?
O4B S1B C25B F3B 68(2) . . . . ?
Si1 O1 C1 N1 -8.7(3) . . . . ?
Si1 O1 C1 C2 172.2(2) . . . . ?
C5 N1 C1 O1 179.2(3) . . . . ?
Ir N1 C1 O1 -6.2(3) . . . . ?
C5 N1 C1 C2 -1.7(4) . . . . ?
Ir N1 C1 C2 172.8(2) . . . . ?
O1 C1 C2 C3 178.8(3) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C2 C3 C6 179.5(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C6 C3 C4 C5 -178.8(3) . . . . ?
C1 N1 C5 C4 2.5(5) . . . . ?
Ir N1 C5 C4 -171.9(2) . . . . ?
C3 C4 C5 N1 -1.3(5) . . . . ?
O1 Si1 C7 C9 160.1(2) . . . . ?
C10 Si1 C7 C9 48.2(3) . . . . ?
Ir Si1 C7 C9 -84.8(2) . . . . ?
O1 Si1 C7 C8 36.2(2) . . . . ?
C10 Si1 C7 C8 -75.6(2) . . . . ?
Ir Si1 C7 C8 151.34(17) . . . . ?
Si2 O2 C13 N2 -15.8(3) . . . . ?
Si2 O2 C13 C14 164.1(2) . . . . ?
C17 N2 C13 O2 177.6(2) . . . . ?
Ir N2 C13 O2 -4.2(4) . . . . ?
C17 N2 C13 C14 -2.3(4) . . . . ?
Ir N2 C13 C14 175.8(2) . . . . ?
O2 C13 C14 C15 -178.1(3) . . . . ?
N2 C13 C14 C15 1.9(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C14 C15 C18 178.8(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C18 C15 C16 C17 -179.8(3) . . . . ?
C13 N2 C17 C16 1.3(4) . . . . ?
Ir N2 C17 C16 -176.8(2) . . . . ?
C15 C16 C17 N2 0.3(5) . . . . ?
O2 Si2 C19 C20 158.4(2) . . . . ?
C22 Si2 C19 C20 47.3(3) . . . . ?
Ir Si2 C19 C20 -86.4(2) . . . . ?
O2 Si2 C19 C21 34.1(3) . . . . ?
C22 Si2 C19 C21 -77.0(3) . . . . ?
Ir Si2 C19 C21 149.2(2) . . . . ?

_refine_diff_density_max         1.819
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.116


# start Validation Reply Form
_vrf_PLAT201_cmpnd_6             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Triflate ligand has been found to be disordered. It has been 
included in the model in two sets of positions with complementary occupancy
 factors (0.771/0.229(2)). 
Most of the atoms of the disordered group have been isotropically refined, 
as interatomic distances are shorter than 1 Amstrong.
;
# end Validation Reply Form







_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
