#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103449
loop_
_publ_author_name
'MacLean, Darren F'
'McDonald, Robert'
'Ferguson, Michael J'
'Caddell, Andrew J'
'Turculet, Laura'
_publ_section_title
;
 Room temperature benzene C-H activation by a new [PSiP]Ir pincer
 complex.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5146
_journal_page_last               5148
_journal_paper_doi               10.1039/b811811f
_journal_year                    2008
_chemical_formula_moiety         'C37 H56 Cl Ir P2 Si, 2(C4 H10 O)'
_chemical_formula_sum            'C45 H76 Cl Ir O2 P2 Si'
_chemical_formula_weight         966.74
_chemical_name_systematic
;

?

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1812(13)
_cell_length_b                   15.0408(11)
_cell_length_c                   18.3332(14)
_cell_measurement_reflns_used    7734
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.22
_cell_volume                     4737.6(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34000
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  0.7337
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3754
_reflns_number_total             4684
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b811811f.txt
_cod_data_source_block           dal0842
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7103449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.034919(10) 0.2500 0.243984(9) 0.02198(7) Uani 1 2 d SD . .
H1 H 0.056(3) 0.2500 0.1619(7) 0.053(16) Uiso 1 2 d SD . .
Cl Cl -0.04175(7) 0.2500 0.35435(7) 0.0391(3) Uani 1 2 d S . .
P P 0.04457(5) 0.40166(6) 0.23178(5) 0.02390(19) Uani 1 1 d . . .
Si Si 0.16613(7) 0.2500 0.22763(7) 0.0238(3) Uani 1 2 d S . .
C1 C 0.2323(3) 0.2500 0.3088(3) 0.0333(12) Uani 1 2 d S . .
H1A H 0.2866 0.2500 0.2923 0.040 Uiso 1 2 calc SR . .
H1B H 0.2225 0.1968 0.3382 0.040 Uiso 0.50 1 calc PR . .
H1C H 0.2225 0.3032 0.3382 0.040 Uiso 0.50 1 calc PR . .
C11 C 0.1921(2) 0.3578(2) 0.18027(16) 0.0257(7) Uani 1 1 d . . .
C12 C 0.13717(19) 0.4271(2) 0.18602(17) 0.0264(7) Uani 1 1 d . . .
C13 C 0.1543(2) 0.5110(2) 0.15759(19) 0.0337(8) Uani 1 1 d . . .
H13 H 0.1170 0.5574 0.1614 0.040 Uiso 1 1 calc R . .
C14 C 0.2249(2) 0.5274(3) 0.1240(2) 0.0391(9) Uani 1 1 d . . .
H14 H 0.2359 0.5845 0.1044 0.047 Uiso 1 1 calc R . .
C15 C 0.2793(2) 0.4597(3) 0.11907(19) 0.0363(9) Uani 1 1 d . . .
H15 H 0.3280 0.4705 0.0961 0.044 Uiso 1 1 calc R . .
C16 C 0.2632(2) 0.3766(2) 0.14741(18) 0.0312(8) Uani 1 1 d . . .
H16 H 0.3016 0.3313 0.1444 0.037 Uiso 1 1 calc R . .
C21 C 0.0425(2) 0.4662(2) 0.31752(18) 0.0289(8) Uani 1 1 d . . .
H21 H -0.0084 0.4523 0.3412 0.035 Uiso 1 1 calc R . .
C22 C 0.0460(3) 0.5670(2) 0.3113(2) 0.0452(10) Uani 1 1 d . . .
H22A H 0.0031 0.5881 0.2797 0.054 Uiso 1 1 calc R . .
H22B H 0.0958 0.5847 0.2884 0.054 Uiso 1 1 calc R . .
C23 C 0.0392(3) 0.6101(3) 0.3865(2) 0.0560(12) Uani 1 1 d . . .
H23A H 0.0435 0.6754 0.3813 0.067 Uiso 1 1 calc R . .
H23B H -0.0127 0.5966 0.4072 0.067 Uiso 1 1 calc R . .
C24 C 0.1013(3) 0.5776(3) 0.4382(2) 0.0613(13) Uani 1 1 d . . .
H24A H 0.0930 0.6042 0.4870 0.074 Uiso 1 1 calc R . .
H24B H 0.1531 0.5967 0.4204 0.074 Uiso 1 1 calc R . .
C25 C 0.0994(3) 0.4775(3) 0.4442(2) 0.0472(10) Uani 1 1 d . . .
H25A H 0.0502 0.4592 0.4680 0.057 Uiso 1 1 calc R . .
H25B H 0.1430 0.4575 0.4754 0.057 Uiso 1 1 calc R . .
C26 C 0.1055(2) 0.4325(2) 0.36985(18) 0.0329(8) Uani 1 1 d . . .
H26A H 0.1000 0.3674 0.3759 0.040 Uiso 1 1 calc R . .
H26B H 0.1575 0.4445 0.3487 0.040 Uiso 1 1 calc R . .
C31 C -0.02871(18) 0.4561(2) 0.17326(18) 0.0285(8) Uani 1 1 d . . .
H31 H -0.0117 0.5190 0.1655 0.034 Uiso 1 1 calc R . .
C32 C -0.0341(2) 0.4120(3) 0.09859(19) 0.0397(9) Uani 1 1 d . . .
H32A H -0.0508 0.3494 0.1045 0.048 Uiso 1 1 calc R . .
H32B H 0.0178 0.4122 0.0751 0.048 Uiso 1 1 calc R . .
C33 C -0.0922(2) 0.4610(3) 0.0499(2) 0.0495(11) Uani 1 1 d . . .
H33A H -0.0729 0.5219 0.0403 0.059 Uiso 1 1 calc R . .
H33B H -0.0965 0.4297 0.0026 0.059 Uiso 1 1 calc R . .
C34 C -0.1724(2) 0.4663(3) 0.0854(2) 0.0516(11) Uani 1 1 d . . .
H34A H -0.2074 0.5024 0.0544 0.062 Uiso 1 1 calc R . .
H34B H -0.1948 0.4058 0.0893 0.062 Uiso 1 1 calc R . .
C35 C -0.1673(2) 0.5076(3) 0.1607(2) 0.0497(11) Uani 1 1 d . . .
H35A H -0.2194 0.5065 0.1837 0.060 Uiso 1 1 calc R . .
H35B H -0.1511 0.5705 0.1560 0.060 Uiso 1 1 calc R . .
C36 C -0.1095(2) 0.4585(3) 0.2095(2) 0.0385(9) Uani 1 1 d . . .
H36A H -0.1280 0.3971 0.2182 0.046 Uiso 1 1 calc R . .
H36B H -0.1059 0.4890 0.2573 0.046 Uiso 1 1 calc R . .
O1S O 0.2805(3) 0.7500 0.1369(2) 0.0602(12) Uani 1 2 d S . .
C1S C 0.3028(6) 0.7500 0.2094(5) 0.108(3) Uani 1 2 d S . .
H1SA H 0.3348 0.8033 0.2197 0.129 Uiso 0.50 1 calc PR . .
H1SB H 0.3348 0.6967 0.2197 0.129 Uiso 0.50 1 calc PR . .
C2S C 0.2326(9) 0.7500 0.2572(4) 0.144(6) Uani 1 2 d S . .
H2SA H 0.2489 0.7500 0.3084 0.173 Uiso 1 2 calc SR . .
H2SB H 0.2014 0.6968 0.2473 0.173 Uiso 0.50 1 calc PR . .
H2SC H 0.2014 0.8032 0.2473 0.173 Uiso 0.50 1 calc PR . .
C3S C 0.3436(5) 0.7500 0.0871(6) 0.114(3) Uani 1 2 d S . .
H3SA H 0.3762 0.6967 0.0953 0.137 Uiso 0.50 1 calc PR . .
H3SB H 0.3762 0.8033 0.0953 0.137 Uiso 0.50 1 calc PR . .
C4S C 0.3141(8) 0.7500 0.0117(6) 0.153(5) Uani 1 2 d S . .
H4SA H 0.3581 0.7500 -0.0223 0.183 Uiso 1 2 calc SR . .
H4SB H 0.2824 0.8032 0.0036 0.183 Uiso 0.50 1 calc PR . .
H4SC H 0.2824 0.6968 0.0036 0.183 Uiso 0.50 1 calc PR . .
O2S O 0.4070(4) 0.7500 0.4242(3) 0.0839(16) Uani 1 2 d S . .
C5S C 0.3608(6) 0.7500 0.4874(4) 0.105(3) Uani 1 2 d S . .
H5SA H 0.3738 0.6969 0.5169 0.126 Uiso 0.50 1 calc PR . .
H5SB H 0.3738 0.8031 0.5169 0.126 Uiso 0.50 1 calc PR . .
C6S C 0.2806(5) 0.7500 0.4735(5) 0.108(3) Uani 1 2 d S . .
H6SA H 0.2521 0.7500 0.5198 0.130 Uiso 1 2 calc SR . .
H6SB H 0.2668 0.6968 0.4454 0.130 Uiso 0.50 1 calc PR . .
H6SC H 0.2668 0.8032 0.4454 0.130 Uiso 0.50 1 calc PR . .
C7S C 0.4842(6) 0.7500 0.4332(5) 0.114(3) Uani 1 2 d S . .
H7SA H 0.4990 0.6969 0.4619 0.137 Uiso 0.50 1 calc PR . .
H7SB H 0.4990 0.8031 0.4619 0.137 Uiso 0.50 1 calc PR . .
C8S C 0.5283(6) 0.7500 0.3657(6) 0.111(3) Uani 1 2 d S . .
H8SA H 0.5841 0.7500 0.3768 0.133 Uiso 1 2 calc SR . .
H8SB H 0.5153 0.8032 0.3374 0.133 Uiso 0.50 1 calc PR . .
H8SC H 0.5153 0.6968 0.3374 0.133 Uiso 0.50 1 calc PR . .
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'
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'
P P 0.1023 0.0942 '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'
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
Si Ir P 85.16(2) . 7_565 ?
Si Ir P 85.16(2) . . ?
P Ir P 166.07(4) 7_565 . ?
Si Ir Cl 130.64(5) . . ?
P Ir Cl 96.95(2) 7_565 . ?
P Ir Cl 96.95(2) . . ?
Si Ir H1 68.7(18) . . ?
P Ir H1 83.59(9) 7_565 . ?
P Ir H1 83.59(9) . . ?
Cl Ir H1 160.6(18) . . ?
C12 P C31 103.47(15) . . ?
C12 P C21 107.18(15) . . ?
C31 P C21 104.37(16) . . ?
C12 P Ir 108.25(11) . . ?
C31 P Ir 116.59(12) . . ?
C21 P Ir 115.94(11) . . ?
C1 Si C11 102.78(13) . 7_565 ?
C1 Si C11 102.78(13) . . ?
C11 Si C11 117.9(2) 7_565 . ?
C1 Si Ir 119.84(17) . . ?
C11 Si Ir 107.11(11) 7_565 . ?
C11 Si Ir 107.11(11) . . ?
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C11 C12 118.0(3) . . ?
C16 C11 Si 125.5(3) . . ?
C12 C11 Si 116.2(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 P 122.7(3) . . ?
C11 C12 P 117.4(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C21 C26 110.4(3) . . ?
C22 C21 P 117.3(3) . . ?
C26 C21 P 110.2(2) . . ?
C22 C21 H21 106.0 . . ?
C26 C21 H21 106.0 . . ?
P C21 H21 106.0 . . ?
C21 C22 C23 110.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.0(3) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 110.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 112.1(3) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 111.3(3) . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C31 C36 110.1(3) . . ?
C32 C31 P 111.8(2) . . ?
C36 C31 P 112.0(2) . . ?
C32 C31 H31 107.6 . . ?
C36 C31 H31 107.6 . . ?
P C31 H31 107.6 . . ?
C31 C32 C33 110.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.5(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.9(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.9(3) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 110.1(3) . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C1S O1S C3S 114.0(7) . . ?
O1S C1S C2S 109.9(9) . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 110.0(8) . . ?
O1S C3S H3SA 109.7 . . ?
C4S C3S H3SA 109.7 . . ?
O1S C3S H3SB 109.7 . . ?
C4S C3S H3SB 109.7 . . ?
H3SA C3S H3SB 108.2 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C7S O2S C5S 117.3(7) . . ?
C6S C5S O2S 113.9(8) . . ?
C6S C5S H5SA 108.8 . . ?
O2S C5S H5SA 108.8 . . ?
C6S C5S H5SB 108.8 . . ?
O2S C5S H5SB 108.8 . . ?
H5SA C5S H5SB 107.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O2S C7S C8S 114.4(9) . . ?
O2S C7S H7SA 108.7 . . ?
C8S C7S H7SA 108.7 . . ?
O2S C7S H7SB 108.7 . . ?
C8S C7S H7SB 108.7 . . ?
H7SA C7S H7SB 107.6 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
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 Si 2.2742(13) . ?
Ir P 2.2980(9) 7_565 ?
Ir P 2.2980(9) . ?
Ir Cl 2.4143(12) . ?
Ir H1 1.550(2) . ?
P C12 1.839(3) . ?
P C31 1.846(3) . ?
P C21 1.848(3) . ?
Si C1 1.873(5) . ?
Si C11 1.893(3) 7_565 ?
Si C11 1.893(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.392(5) . ?
C11 C12 1.410(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.521(5) . ?
C21 C26 1.532(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.528(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.510(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.510(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.524(5) . ?
C31 C36 1.540(5) . ?
C31 H31 1.0000 . ?
C32 C33 1.528(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.528(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1S C1S 1.383(10) . ?
O1S C3S 1.416(10) . ?
C1S C2S 1.490(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.472(14) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O2S C7S 1.337(10) . ?
O2S C5S 1.406(9) . ?
C5S C6S 1.401(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.450(12) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
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
Si Ir P C12 19.61(11) . . . . ?
P Ir P C12 -26.5(2) 7_565 . . . ?
Cl Ir P C12 150.02(11) . . . . ?
Si Ir P C31 135.67(13) . . . . ?
P Ir P C31 89.6(2) 7_565 . . . ?
Cl Ir P C31 -93.92(13) . . . . ?
Si Ir P C21 -100.81(13) . . . . ?
P Ir P C21 -146.88(19) 7_565 . . . ?
Cl Ir P C21 29.60(13) . . . . ?
P Ir Si C1 -95.01(2) 7_565 . . . ?
P Ir Si C1 95.01(2) . . . . ?
Cl Ir Si C1 0.0 . . . . ?
P Ir Si C11 21.31(11) 7_565 . . 7_565 ?
P Ir Si C11 -148.67(11) . . . 7_565 ?
Cl Ir Si C11 116.32(11) . . . 7_565 ?
P Ir Si C11 148.67(11) 7_565 . . . ?
P Ir Si C11 -21.31(11) . . . . ?
Cl Ir Si C11 -116.32(11) . . . . ?
C1 Si C11 C16 66.4(3) . . . . ?
C11 Si C11 C16 -45.7(4) 7_565 . . . ?
Ir Si C11 C16 -166.5(3) . . . . ?
C1 Si C11 C12 -106.6(3) . . . . ?
C11 Si C11 C12 141.3(2) 7_565 . . . ?
Ir Si C11 C12 20.5(3) . . . . ?
C16 C11 C12 C13 1.5(5) . . . . ?
Si C11 C12 C13 175.0(3) . . . . ?
C16 C11 C12 P -178.4(2) . . . . ?
Si C11 C12 P -4.9(3) . . . . ?
C31 P C12 C13 42.9(3) . . . . ?
C21 P C12 C13 -67.1(3) . . . . ?
Ir P C12 C13 167.2(3) . . . . ?
C31 P C12 C11 -137.2(3) . . . . ?
C21 P C12 C11 112.8(3) . . . . ?
Ir P C12 C11 -12.9(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
P C12 C13 C14 179.6(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C11 1.2(6) . . . . ?
C12 C11 C16 C15 -2.0(5) . . . . ?
Si C11 C16 C15 -174.8(3) . . . . ?
C12 P C21 C22 61.0(3) . . . . ?
C31 P C21 C22 -48.3(3) . . . . ?
Ir P C21 C22 -178.0(2) . . . . ?
C12 P C21 C26 -66.4(3) . . . . ?
C31 P C21 C26 -175.8(2) . . . . ?
Ir P C21 C26 54.5(3) . . . . ?
C26 C21 C22 C23 -55.8(4) . . . . ?
P C21 C22 C23 176.8(3) . . . . ?
C21 C22 C23 C24 56.9(5) . . . . ?
C22 C23 C24 C25 -55.8(5) . . . . ?
C23 C24 C25 C26 54.7(5) . . . . ?
C24 C25 C26 C21 -54.9(5) . . . . ?
C22 C21 C26 C25 55.1(4) . . . . ?
P C21 C26 C25 -173.7(3) . . . . ?
C12 P C31 C32 67.0(3) . . . . ?
C21 P C31 C32 179.0(3) . . . . ?
Ir P C31 C32 -51.7(3) . . . . ?
C12 P C31 C36 -168.9(3) . . . . ?
C21 P C31 C36 -56.9(3) . . . . ?
Ir P C31 C36 72.4(3) . . . . ?
C36 C31 C32 C33 57.7(4) . . . . ?
P C31 C32 C33 -177.2(3) . . . . ?
C31 C32 C33 C34 -56.5(5) . . . . ?
C32 C33 C34 C35 54.7(5) . . . . ?
C33 C34 C35 C36 -55.1(5) . . . . ?
C34 C35 C36 C31 56.6(5) . . . . ?
C32 C31 C36 C35 -57.4(4) . . . . ?
P C31 C36 C35 177.6(3) . . . . ?
C3S O1S C1S C2S 180.0 . . . . ?
C1S O1S C3S C4S 180.0 . . . . ?
C7S O2S C5S C6S 180.000(1) . . . . ?
C5S O2S C7S C8S 180.000(1) . . . . ?
