# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 1972218'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto Sintesis Quimica y Catalisis Homogenea, ISQCH CSIC Univ Zaragoza
Spain
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-24 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         'C34 H48 F6 Ir2 N4 O10 S2 Si4, 0.5(H2 O)'
_chemical_formula_sum            'C34 H49 F6 Ir2 N4 O10.50 S2 Si4'
_chemical_formula_weight         1364.65

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      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                   9.0468(5)
_cell_length_b                   12.0453(6)
_cell_length_c                   12.0619(7)
_cell_angle_alpha                66.4720(10)
_cell_angle_beta                 88.5460(10)
_cell_angle_gamma                88.7690(10)
_cell_volume                     1204.65(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      28.366

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             665
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1676
_exptl_absorpt_correction_T_max  0.5996
_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            23425
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5849
_reflns_number_gt                5771
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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          
;Asymmetric unit contains half of the molecule. 
All the hydrogen atoms of the iridium complex have been observed
in difference Fourier maps. Their free refinement leads to unrealistic
geometrical parameters and a big range of isotropic atomic displacement
parameters. Therefore, they have been included in the model in calculated
positions and refined with a riding model.

During the model refinement, a residual density peak of 2.67 e/A^3 is
observed, and a void of 60 A^3 is found in the unit cell. The interpretation 
of the residual density peak as an oxygen atom of a water molecule 
(with partial occupancy) leads to unrealistic Uiso parameter.
Therefore, squeeze calculations have been performed. The results pointed 
to the presence of solvent, with 5 electron per unit cell. They may 
agree with the presence of half a water molecule in the unit cell. It 
contribution has been taken into account in the formula unit, F00 and 
density values.,SQUEEZE
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+0.9702P] 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         5849
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0131
_refine_ls_wR_factor_ref         0.0324
_refine_ls_wR_factor_gt          0.0323
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.019
_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 0.66814(2) 0.32908(2) 0.21912(2) 0.00953(2) Uani 1 1 d . . . . .
S S 0.38252(4) 0.54669(4) 0.09961(4) 0.01040(8) Uani 1 1 d . . . . .
Si1 Si 0.62691(5) 0.24576(5) 0.42098(4) 0.01365(9) Uani 1 1 d . . . . .
Si2 Si 0.88666(5) 0.22901(5) 0.23795(5) 0.01372(9) Uani 1 1 d . . . . .
F1 F 0.31201(14) 0.56974(11) 0.30078(10) 0.0245(3) Uani 1 1 d . . . . .
F2 F 0.18391(12) 0.68295(10) 0.14763(11) 0.0204(2) Uani 1 1 d . . . . .
F3 F 0.14021(13) 0.49138(11) 0.23478(12) 0.0261(3) Uani 1 1 d . . . . .
O1 O 0.73122(15) 0.34081(12) 0.46276(12) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.82554(15) 0.09488(12) 0.23496(13) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.43266(14) 0.42347(11) 0.17219(12) 0.0144(2) Uani 1 1 d . . . . .
O4 O 0.48906(14) 0.63993(12) 0.07636(12) 0.0153(3) Uani 1 1 d . . . . .
O5 O 0.29484(14) 0.55484(12) -0.00315(11) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.74802(16) 0.46707(14) 0.25957(13) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.59303(17) 0.18271(14) 0.19061(13) 0.0128(3) Uani 1 1 d . . . . .
C5 C 0.78546(18) 0.57683(16) 0.17346(16) 0.0127(3) Uani 1 1 d . . . . .
H5 H 0.770293 0.591944 0.091002 0.015 Uiso 1 1 calc R U . . .
C4 C 0.84437(19) 0.66684(17) 0.20084(17) 0.0149(3) Uani 1 1 d . . . . .
H4 H 0.867939 0.742654 0.137891 0.018 Uiso 1 1 calc R U . . .
C3 C 0.86975(19) 0.64696(17) 0.32147(17) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.8294(2) 0.53584(18) 0.40945(17) 0.0172(4) Uani 1 1 d . . . . .
H2 H 0.843371 0.519410 0.492364 0.021 Uiso 1 1 calc R U . . .
C1 C 0.76857(19) 0.44800(17) 0.37704(16) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.9403(2) 0.74117(19) 0.3546(2) 0.0222(4) Uani 1 1 d . . . . .
H6A H 0.871272 0.765598 0.404885 0.033 Uiso 1 1 calc R U . . .
H6B H 0.965090 0.811860 0.280798 0.033 Uiso 1 1 calc R U . . .
H6C H 1.030667 0.707450 0.399677 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4332(2) 0.2672(2) 0.46739(19) 0.0245(4) Uani 1 1 d . . . . .
H8A H 0.426929 0.240248 0.555503 0.037 Uiso 1 1 calc R U . . .
H8C H 0.365841 0.219471 0.441978 0.037 Uiso 1 1 calc R U . . .
H8B H 0.405220 0.353047 0.429015 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6822(2) 0.08731(18) 0.52248(18) 0.0220(4) Uani 1 1 d . . . . .
H7A H 0.745311 0.089326 0.586498 0.033 Uiso 1 1 calc R U . . .
H7B H 0.736757 0.049496 0.475157 0.033 Uiso 1 1 calc R U . . .
H7C H 0.593516 0.040307 0.558845 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4497(2) 0.17349(17) 0.16320(16) 0.0152(3) Uani 1 1 d . . . . .
H13 H 0.383946 0.239822 0.150702 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3966(2) 0.07214(18) 0.15298(17) 0.0187(4) Uani 1 1 d . . . . .
H12 H 0.295983 0.069192 0.133755 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6370(2) -0.01703(17) 0.19691(18) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.704702 -0.081850 0.208086 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4913(2) -0.02703(18) 0.17096(18) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.6853(2) 0.08792(17) 0.20680(17) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.4349(3) -0.1410(2) 0.1652(2) 0.0301(5) Uani 1 1 d . . . . .
H14A H 0.518473 -0.194940 0.167582 0.045 Uiso 1 1 calc R U . . .
H14B H 0.381215 -0.120699 0.089958 0.045 Uiso 1 1 calc R U . . .
H14C H 0.368281 -0.181554 0.234427 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0130(2) 0.1837(2) 0.36947(19) 0.0226(4) Uani 1 1 d . . . . .
H16A H 0.955300 0.146791 0.444890 0.034 Uiso 1 1 calc R U . . .
H16B H 1.063159 0.255429 0.368392 0.034 Uiso 1 1 calc R U . . .
H16C H 1.086642 0.125144 0.364069 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0123(2) 0.2947(2) 0.10245(18) 0.0220(4) Uani 1 1 d . . . . .
H15A H 1.095682 0.239074 0.110044 0.033 Uiso 1 1 calc R U . . .
H15B H 1.049346 0.372633 0.097019 0.033 Uiso 1 1 calc R U . . .
H15C H 0.957530 0.306961 0.029313 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2469(2) 0.57347(17) 0.20136(17) 0.0161(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.0581(15) . ?
Ir1 N1 2.0591(15) . ?
Ir1 Si1 2.2570(5) . ?
Ir1 Si2 2.2615(5) . ?
Ir1 O3 2.3654(12) . ?
Ir1 O5 2.4332(13) 2_665 ?
S O4 1.4318(13) . ?
S O5 1.4576(13) . ?
S O3 1.4591(13) . ?
S C17 1.8273(19) . ?
Si1 O1 1.7281(14) . ?
Si1 C8 1.870(2) . ?
Si1 C7 1.875(2) . ?
Si2 O2 1.7330(15) . ?
Si2 C16 1.869(2) . ?
Si2 C15 1.871(2) . ?
F1 C17 1.334(2) . ?
F2 C17 1.337(2) . ?
F3 C17 1.332(2) . ?
O1 C1 1.336(2) . ?
O2 C9 1.335(2) . ?
N1 C5 1.359(2) . ?
N1 C1 1.359(2) . ?
N2 C9 1.352(2) . ?
N2 C13 1.364(2) . ?
C5 C4 1.374(2) . ?
C5 H5 0.9500 . ?
C4 C3 1.401(3) . ?
C4 H4 0.9500 . ?
C3 C2 1.385(3) . ?
C3 C6 1.504(3) . ?
C2 C1 1.394(3) . ?
C2 H2 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 C12 1.373(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.402(3) . ?
C12 H12 0.9500 . ?
C10 C11 1.382(3) . ?
C10 C9 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.502(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 175.94(6) . . ?
N2 Ir1 Si1 94.94(4) . . ?
N1 Ir1 Si1 81.57(4) . . ?
N2 Ir1 Si2 82.21(4) . . ?
N1 Ir1 Si2 95.77(4) . . ?
Si1 Ir1 Si2 91.685(18) . . ?
N2 Ir1 O3 90.32(5) . . ?
N1 Ir1 O3 92.06(5) . . ?
Si1 Ir1 O3 95.18(3) . . ?
Si2 Ir1 O3 170.27(3) . . ?
N2 Ir1 O5 91.68(5) . 2_665 ?
N1 Ir1 O5 91.96(5) . 2_665 ?
Si1 Ir1 O5 172.22(3) . 2_665 ?
Si2 Ir1 O5 93.26(3) . 2_665 ?
O3 Ir1 O5 80.67(4) . 2_665 ?
O4 S O5 116.01(8) . . ?
O4 S O3 116.07(8) . . ?
O5 S O3 112.90(8) . . ?
O4 S C17 104.04(8) . . ?
O5 S C17 103.51(8) . . ?
O3 S C17 101.82(8) . . ?
O1 Si1 C8 104.62(9) . . ?
O1 Si1 C7 106.33(8) . . ?
C8 Si1 C7 105.84(10) . . ?
O1 Si1 Ir1 99.76(5) . . ?
C8 Si1 Ir1 113.84(7) . . ?
C7 Si1 Ir1 124.35(7) . . ?
O2 Si2 C16 105.74(9) . . ?
O2 Si2 C15 104.88(9) . . ?
C16 Si2 C15 104.31(9) . . ?
O2 Si2 Ir1 99.66(5) . . ?
C16 Si2 Ir1 126.21(7) . . ?
C15 Si2 Ir1 113.80(7) . . ?
C1 O1 Si1 117.81(12) . . ?
C9 O2 Si2 118.97(12) . . ?
S O3 Ir1 133.86(8) . . ?
S O5 Ir1 130.97(7) . 2_665 ?
C5 N1 C1 117.71(15) . . ?
C5 N1 Ir1 122.94(12) . . ?
C1 N1 Ir1 119.33(12) . . ?
C9 N2 C13 117.85(16) . . ?
C9 N2 Ir1 119.56(12) . . ?
C13 N2 Ir1 122.45(12) . . ?
N1 C5 C4 122.65(16) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C4 C3 120.10(17) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 117.30(17) . . ?
C2 C3 C6 121.06(17) . . ?
C4 C3 C6 121.64(18) . . ?
C3 C2 C1 120.37(17) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
O1 C1 N1 118.38(16) . . ?
O1 C1 C2 119.77(16) . . ?
N1 C1 C2 121.84(17) . . ?
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 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C13 C12 122.59(17) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C12 C11 119.86(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C10 C9 120.30(18) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 117.58(17) . . ?
C10 C11 C14 121.39(19) . . ?
C12 C11 C14 121.02(19) . . ?
O2 C9 N2 118.65(16) . . ?
O2 C9 C10 119.53(17) . . ?
N2 C9 C10 121.81(17) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F3 C17 F1 108.25(15) . . ?
F3 C17 F2 108.08(15) . . ?
F1 C17 F2 107.59(15) . . ?
F3 C17 S 111.81(13) . . ?
F1 C17 S 110.48(13) . . ?
F2 C17 S 110.49(12) . . ?

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
C8 Si1 O1 C1 -99.63(14) . . . . ?
C7 Si1 O1 C1 148.64(14) . . . . ?
Ir1 Si1 O1 C1 18.33(14) . . . . ?
C16 Si2 O2 C9 141.41(15) . . . . ?
C15 Si2 O2 C9 -108.67(15) . . . . ?
Ir1 Si2 O2 C9 9.29(14) . . . . ?
O4 S O3 Ir1 -20.34(14) . . . . ?
O5 S O3 Ir1 117.10(10) . . . . ?
C17 S O3 Ir1 -132.57(11) . . . . ?
O4 S O5 Ir1 16.09(13) . . . 2_665 ?
O3 S O5 Ir1 -121.38(10) . . . 2_665 ?
C17 S O5 Ir1 129.35(10) . . . 2_665 ?
C1 N1 C5 C4 1.0(3) . . . . ?
Ir1 N1 C5 C4 -177.27(13) . . . . ?
N1 C5 C4 C3 0.7(3) . . . . ?
C5 C4 C3 C2 -1.7(3) . . . . ?
C5 C4 C3 C6 177.20(17) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
C6 C3 C2 C1 -177.90(17) . . . . ?
Si1 O1 C1 N1 -12.4(2) . . . . ?
Si1 O1 C1 C2 168.72(14) . . . . ?
C5 N1 C1 O1 179.51(15) . . . . ?
Ir1 N1 C1 O1 -2.2(2) . . . . ?
C5 N1 C1 C2 -1.7(3) . . . . ?
Ir1 N1 C1 C2 176.62(13) . . . . ?
C3 C2 C1 O1 179.48(17) . . . . ?
C3 C2 C1 N1 0.7(3) . . . . ?
C9 N2 C13 C12 0.7(3) . . . . ?
Ir1 N2 C13 C12 -175.03(14) . . . . ?
N2 C13 C12 C11 0.0(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C9 C10 C11 C14 -177.26(19) . . . . ?
C13 C12 C11 C10 -0.9(3) . . . . ?
C13 C12 C11 C14 177.54(19) . . . . ?
Si2 O2 C9 N2 -5.0(2) . . . . ?
Si2 O2 C9 C10 176.14(14) . . . . ?
C13 N2 C9 O2 -179.28(16) . . . . ?
Ir1 N2 C9 O2 -3.4(2) . . . . ?
C13 N2 C9 C10 -0.4(3) . . . . ?
Ir1 N2 C9 C10 175.45(14) . . . . ?
C11 C10 C9 O2 178.30(18) . . . . ?
C11 C10 C9 N2 -0.6(3) . . . . ?
O4 S C17 F3 -178.45(13) . . . . ?
O5 S C17 F3 59.89(15) . . . . ?
O3 S C17 F3 -57.44(15) . . . . ?
O4 S C17 F1 -57.81(14) . . . . ?
O5 S C17 F1 -179.48(12) . . . . ?
O3 S C17 F1 63.19(14) . . . . ?
O4 S C17 F2 61.13(14) . . . . ?
O5 S C17 F2 -60.53(14) . . . . ?
O3 S C17 F2 -177.86(12) . . . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
