#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104651.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_7104651
loop_
_publ_author_name
'Tsvetkov, Nikolai P'
'Laird, Matthew F'
'Fan, Hongjun'
'Pink, Maren'
'Caulton, Kenneth G'
_publ_section_title
;
 Surprising isomer preference on Ir(III), favoring facile H-C(sp(3))
 bond cleavage.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4578
_journal_page_last               4580
_journal_paper_doi               10.1039/b908954c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C22 H52 Cl Ir N P2 Si2, C F3 O3 S'
_chemical_formula_sum            'C23 H52 Cl F3 Ir N O3 P2 S Si2'
_chemical_formula_weight         825.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.5730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9232(9)
_cell_length_b                   20.6668(15)
_cell_length_c                   13.5066(9)
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.6
_cell_volume                     3474.9(4)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'0.30 degree frames measured for 10 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28585
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.181
_exptl_absorpt_correction_T_max  0.6799
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, G. Sheldrick, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.462
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0316
_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)+(0.0410P)²+6.7209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                5559
_reflns_number_total             6581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908954c.txt
_cod_data_source_block           08119
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7104651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.768879(13) 0.872241(8) 0.320329(12) 0.02428(7) Uani 1 1 d . . .
Cl1 Cl 0.87573(11) 0.77840(7) 0.34989(9) 0.0419(3) Uani 1 1 d . . .
P1 P 0.72834(10) 0.86529(6) 0.47823(9) 0.0272(3) Uani 1 1 d . . .
P2 P 0.78181(10) 0.87709(6) 0.14888(9) 0.0256(2) Uani 1 1 d . . .
Si1 Si 0.70211(11) 1.00477(6) 0.41908(10) 0.0301(3) Uani 1 1 d . . .
Si2 Si 0.68926(10) 1.01110(6) 0.18426(10) 0.0277(3) Uani 1 1 d . . .
N1 N 0.6837(3) 0.96418(18) 0.2963(3) 0.0260(8) Uani 1 1 d . . .
H1N H 0.623(4) 0.957(2) 0.284(3) 0.016(12) Uiso 1 1 d . . .
C1 C 0.6143(4) 1.0768(2) 0.4080(4) 0.0386(12) Uani 1 1 d . . .
H1A H 0.6381 1.1102 0.3674 0.058 Uiso 1 1 calc R . .
H1B H 0.6185 1.0938 0.4767 0.058 Uiso 1 1 calc R . .
H1C H 0.5400 1.0647 0.3740 0.058 Uiso 1 1 calc R . .
C2 C 0.8452(4) 1.0289(3) 0.4687(4) 0.0446(13) Uani 1 1 d . . .
H2A H 0.8620 1.0627 0.4245 0.067 Uiso 1 1 calc R . .
H2B H 0.8913 0.9912 0.4687 0.067 Uiso 1 1 calc R . .
H2C H 0.8579 1.0454 0.5389 0.067 Uiso 1 1 calc R . .
C3 C 0.6606(4) 0.9403(2) 0.4968(4) 0.0347(11) Uani 1 1 d . . .
H3A H 0.6811 0.9525 0.5704 0.042 Uiso 1 1 calc R . .
H3B H 0.5817 0.9344 0.4743 0.042 Uiso 1 1 calc R . .
C4 C 0.8150(4) 0.8440(3) 0.6088(4) 0.0369(12) Uani 1 1 d . . .
C5 C 0.7417(5) 0.8257(4) 0.6793(4) 0.0584(17) Uani 1 1 d . . .
H5A H 0.7865 0.8147 0.7480 0.088 Uiso 1 1 calc R . .
H5B H 0.6971 0.7884 0.6501 0.088 Uiso 1 1 calc R . .
H5C H 0.6955 0.8625 0.6840 0.088 Uiso 1 1 calc R . .
C6 C 0.8906(5) 0.7874(3) 0.6052(4) 0.0532(16) Uani 1 1 d . . .
H6A H 0.9345 0.7778 0.6750 0.080 Uiso 1 1 calc R . .
H6B H 0.9375 0.7990 0.5618 0.080 Uiso 1 1 calc R . .
H6C H 0.8482 0.7492 0.5767 0.080 Uiso 1 1 calc R . .
C7 C 0.8833(5) 0.9026(3) 0.6539(5) 0.0573(17) Uani 1 1 d . . .
H7A H 0.9287 0.8919 0.7225 0.086 Uiso 1 1 calc R . .
H7B H 0.8364 0.9390 0.6589 0.086 Uiso 1 1 calc R . .
H7C H 0.9289 0.9146 0.6093 0.086 Uiso 1 1 calc R . .
C8 C 0.6216(4) 0.8026(2) 0.4180(4) 0.0379(12) Uani 1 1 d . . .
C9 C 0.6574(5) 0.7322(2) 0.4398(5) 0.0486(14) Uani 1 1 d . . .
H9A H 0.5983 0.7033 0.4060 0.073 Uiso 1 1 calc R . .
H9B H 0.6771 0.7245 0.5141 0.073 Uiso 1 1 calc R . .
H9C H 0.7195 0.7237 0.4132 0.073 Uiso 1 1 calc R . .
C10 C 0.5114(4) 0.8111(3) 0.4345(4) 0.0452(13) Uani 1 1 d . . .
H10A H 0.4644 0.7759 0.4002 0.068 Uiso 1 1 calc R . .
H10B H 0.4812 0.8527 0.4058 0.068 Uiso 1 1 calc R . .
H10C H 0.5169 0.8101 0.5083 0.068 Uiso 1 1 calc R . .
C11 C 0.6252(4) 0.8210(2) 0.3065(4) 0.0362(11) Uani 1 1 d . . .
H11A H 0.5626 0.8482 0.2728 0.043 Uiso 1 1 calc R . .
H11B H 0.6237 0.7814 0.2647 0.043 Uiso 1 1 calc R . .
C12 C 0.5589(4) 1.0533(3) 0.1316(4) 0.0418(13) Uani 1 1 d . . .
H12A H 0.5005 1.0215 0.1160 0.063 Uiso 1 1 calc R . .
H12B H 0.5604 1.0764 0.0687 0.063 Uiso 1 1 calc R . .
H12C H 0.5472 1.0843 0.1825 0.063 Uiso 1 1 calc R . .
C13 C 0.7958(4) 1.0744(2) 0.2120(4) 0.0427(13) Uani 1 1 d . . .
H13A H 0.8660 1.0540 0.2398 0.064 Uiso 1 1 calc R . .
H13B H 0.7821 1.1051 0.2624 0.064 Uiso 1 1 calc R . .
H13C H 0.7952 1.0975 0.1485 0.064 Uiso 1 1 calc R . .
C14 C 0.7051(4) 0.9483(2) 0.0904(3) 0.0289(10) Uani 1 1 d . . .
H14A H 0.6329 0.9341 0.0502 0.035 Uiso 1 1 calc R . .
H14B H 0.7413 0.9680 0.0419 0.035 Uiso 1 1 calc R . .
C15 C 0.9273(4) 0.8955(3) 0.1559(4) 0.0383(12) Uani 1 1 d . . .
C16 C 0.9396(5) 0.9438(3) 0.0734(5) 0.0583(17) Uani 1 1 d . . .
H16A H 1.0161 0.9515 0.0805 0.087 Uiso 1 1 calc R . .
H16B H 0.9046 0.9847 0.0819 0.087 Uiso 1 1 calc R . .
H16C H 0.9061 0.9259 0.0051 0.087 Uiso 1 1 calc R . .
C17 C 0.9731(4) 0.9271(3) 0.2633(5) 0.0523(15) Uani 1 1 d . . .
H17A H 1.0489 0.9380 0.2727 0.079 Uiso 1 1 calc R . .
H17B H 0.9666 0.8966 0.3169 0.079 Uiso 1 1 calc R . .
H17C H 0.9326 0.9665 0.2680 0.079 Uiso 1 1 calc R . .
C18 C 0.9946(5) 0.8348(3) 0.1537(5) 0.0496(15) Uani 1 1 d . . .
H18A H 1.0687 0.8474 0.1574 0.074 Uiso 1 1 calc R . .
H18B H 0.9642 0.8110 0.0897 0.074 Uiso 1 1 calc R . .
H18C H 0.9940 0.8072 0.2125 0.074 Uiso 1 1 calc R . .
C19 C 0.7249(4) 0.8109(2) 0.0541(4) 0.0350(11) Uani 1 1 d . . .
C20 C 0.6030(4) 0.8087(3) 0.0369(5) 0.0488(15) Uani 1 1 d . . .
H20A H 0.5727 0.7743 -0.0123 0.073 Uiso 1 1 calc R . .
H20B H 0.5719 0.8504 0.0096 0.073 Uiso 1 1 calc R . .
H20C H 0.5865 0.8000 0.1023 0.073 Uiso 1 1 calc R . .
C21 C 0.7483(6) 0.8234(3) -0.0504(4) 0.0540(16) Uani 1 1 d . . .
H21A H 0.7182 0.7881 -0.0979 0.081 Uiso 1 1 calc R . .
H21B H 0.8262 0.8255 -0.0409 0.081 Uiso 1 1 calc R . .
H21C H 0.7156 0.8644 -0.0789 0.081 Uiso 1 1 calc R . .
C22 C 0.7694(5) 0.7438(2) 0.0945(4) 0.0452(14) Uani 1 1 d . . .
H22A H 0.7382 0.7108 0.0431 0.068 Uiso 1 1 calc R . .
H22B H 0.7505 0.7344 0.1586 0.068 Uiso 1 1 calc R . .
H22C H 0.8477 0.7437 0.1073 0.068 Uiso 1 1 calc R . .
S1 S 0.33501(11) 0.96610(6) 0.24257(10) 0.0378(3) Uani 1 1 d . . .
F1 F 0.3046(3) 0.84512(17) 0.1896(3) 0.0712(11) Uani 1 1 d . . .
F2 F 0.2116(3) 0.9101(2) 0.0788(3) 0.0711(11) Uani 1 1 d . . .
F3 F 0.3796(3) 0.9013(2) 0.0933(3) 0.0771(12) Uani 1 1 d . . .
C23 C 0.3059(5) 0.9029(3) 0.1468(4) 0.0464(14) Uani 1 1 d . . .
O1 O 0.4456(3) 0.95475(18) 0.2944(3) 0.0478(9) Uani 1 1 d . . .
O2 O 0.3144(3) 1.02416(19) 0.1819(4) 0.0605(12) Uani 1 1 d . . .
O3 O 0.2610(3) 0.9522(2) 0.3030(3) 0.0566(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C11 Ir1 N1 91.57(18) . . ?
C11 Ir1 P1 68.94(14) . . ?
N1 Ir1 P1 87.79(11) . . ?
C11 Ir1 Cl1 93.65(14) . . ?
N1 Ir1 Cl1 174.73(11) . . ?
P1 Ir1 Cl1 93.42(4) . . ?
C11 Ir1 P2 103.10(14) . . ?
N1 Ir1 P2 89.01(10) . . ?
P1 Ir1 P2 171.33(4) . . ?
Cl1 Ir1 P2 90.49(4) . . ?
C3 P1 C4 104.9(2) . . ?
C3 P1 C8 108.4(2) . . ?
C4 P1 C8 115.1(2) . . ?
C3 P1 Ir1 107.84(16) . . ?
C4 P1 Ir1 130.69(17) . . ?
C8 P1 Ir1 88.05(16) . . ?
C14 P2 C19 102.9(2) . . ?
C14 P2 C15 106.0(2) . . ?
C19 P2 C15 112.4(2) . . ?
C14 P2 Ir1 106.48(16) . . ?
C19 P2 Ir1 121.11(16) . . ?
C15 P2 Ir1 106.79(17) . . ?
N1 Si1 C1 111.7(2) . . ?
N1 Si1 C2 109.1(2) . . ?
C1 Si1 C2 110.0(3) . . ?
N1 Si1 C3 101.4(2) . . ?
C1 Si1 C3 110.9(2) . . ?
C2 Si1 C3 113.5(2) . . ?
N1 Si2 C12 109.5(2) . . ?
N1 Si2 C13 113.6(2) . . ?
C12 Si2 C13 107.0(3) . . ?
N1 Si2 C14 103.35(19) . . ?
C12 Si2 C14 108.7(2) . . ?
C13 Si2 C14 114.6(2) . . ?
Si2 N1 Si1 119.3(2) . . ?
Si2 N1 Ir1 117.3(2) . . ?
Si1 N1 Ir1 109.25(18) . . ?
Si2 N1 H1N 101(3) . . ?
Si1 N1 H1N 100(3) . . ?
Ir1 N1 H1N 107(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 Si1 107.9(2) . . ?
P1 C3 H3A 110.1 . . ?
Si1 C3 H3A 110.1 . . ?
P1 C3 H3B 110.1 . . ?
Si1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C7 C4 C6 108.2(5) . . ?
C7 C4 C5 109.2(5) . . ?
C6 C4 C5 109.3(5) . . ?
C7 C4 P1 109.1(4) . . ?
C6 C4 P1 112.1(4) . . ?
C5 C4 P1 109.0(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 109.2(4) . . ?
C10 C8 C11 112.7(4) . . ?
C9 C8 C11 109.3(4) . . ?
C10 C8 P1 117.4(4) . . ?
C9 C8 P1 114.7(4) . . ?
C11 C8 P1 92.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 Ir1 106.8(3) . . ?
C8 C11 H11A 110.4 . . ?
Ir1 C11 H11A 110.4 . . ?
C8 C11 H11B 110.4 . . ?
Ir1 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 Si2 114.3(2) . . ?
P2 C14 H14A 108.7 . . ?
Si2 C14 H14A 108.7 . . ?
P2 C14 H14B 108.7 . . ?
Si2 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C18 C15 C16 110.4(5) . . ?
C18 C15 C17 106.7(5) . . ?
C16 C15 C17 108.5(5) . . ?
C18 C15 P2 113.2(4) . . ?
C16 C15 P2 112.9(4) . . ?
C17 C15 P2 104.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 C22 107.3(4) . . ?
C20 C19 C21 108.2(4) . . ?
C22 C19 C21 109.1(4) . . ?
C20 C19 P2 108.9(4) . . ?
C22 C19 P2 111.9(3) . . ?
C21 C19 P2 111.3(4) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 S1 O2 115.0(2) . . ?
O1 S1 O3 114.7(3) . . ?
O2 S1 O3 116.0(3) . . ?
O1 S1 C23 102.7(3) . . ?
O2 S1 C23 103.0(3) . . ?
O3 S1 C23 102.7(3) . . ?
F2 C23 F1 106.6(5) . . ?
F2 C23 F3 106.5(5) . . ?
F1 C23 F3 107.7(5) . . ?
F2 C23 S1 113.1(4) . . ?
F1 C23 S1 111.3(4) . . ?
F3 C23 S1 111.3(4) . . ?
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 C11 2.103(5) . ?
Ir1 N1 2.176(4) . ?
Ir1 P1 2.3331(12) . ?
Ir1 Cl1 2.3519(12) . ?
Ir1 P2 2.3682(12) . ?
P1 C3 1.831(5) . ?
P1 C4 1.869(5) . ?
P1 C8 1.908(6) . ?
P2 C14 1.830(4) . ?
P2 C19 1.883(5) . ?
P2 C15 1.896(5) . ?
Si1 N1 1.817(4) . ?
Si1 C1 1.854(5) . ?
Si1 C2 1.858(5) . ?
Si1 C3 1.862(5) . ?
Si2 N1 1.815(4) . ?
Si2 C12 1.860(5) . ?
Si2 C13 1.863(5) . ?
Si2 C14 1.864(5) . ?
N1 H1N 0.77(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.526(8) . ?
C4 C6 1.534(7) . ?
C4 C5 1.559(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.510(7) . ?
C8 C9 1.531(7) . ?
C8 C11 1.566(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.532(7) . ?
C15 C16 1.535(7) . ?
C15 C17 1.555(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(8) . ?
C19 C22 1.543(7) . ?
C19 C21 1.543(7) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S1 O1 1.432(4) . ?
S1 O2 1.437(4) . ?
S1 O3 1.443(4) . ?
S1 C23 1.805(6) . ?
F1 C23 1.329(7) . ?
F2 C23 1.323(7) . ?
F3 C23 1.342(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O1 0.77(5) 2.33(5) 3.076(6) 161(4) .
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
C11 Ir1 P1 C3 -96.8(2) . . . . ?
N1 Ir1 P1 C3 -4.3(2) . . . . ?
Cl1 Ir1 P1 C3 170.57(18) . . . . ?
C11 Ir1 P1 C4 133.9(3) . . . . ?
N1 Ir1 P1 C4 -133.5(3) . . . . ?
Cl1 Ir1 P1 C4 41.3(2) . . . . ?
C11 Ir1 P1 C8 11.9(2) . . . . ?
N1 Ir1 P1 C8 104.44(19) . . . . ?
Cl1 Ir1 P1 C8 -80.70(16) . . . . ?
C11 Ir1 P2 C14 86.3(2) . . . . ?
N1 Ir1 P2 C14 -5.10(19) . . . . ?
Cl1 Ir1 P2 C14 -179.86(16) . . . . ?
C11 Ir1 P2 C19 -30.5(2) . . . . ?
N1 Ir1 P2 C19 -121.9(2) . . . . ?
Cl1 Ir1 P2 C19 63.35(19) . . . . ?
C11 Ir1 P2 C15 -160.9(2) . . . . ?
N1 Ir1 P2 C15 107.8(2) . . . . ?
Cl1 Ir1 P2 C15 -66.99(18) . . . . ?
C12 Si2 N1 Si1 -79.6(3) . . . . ?
C13 Si2 N1 Si1 39.9(3) . . . . ?
C14 Si2 N1 Si1 164.7(2) . . . . ?
C12 Si2 N1 Ir1 144.7(2) . . . . ?
C13 Si2 N1 Ir1 -95.8(3) . . . . ?
C14 Si2 N1 Ir1 28.9(3) . . . . ?
C1 Si1 N1 Si2 50.3(3) . . . . ?
C2 Si1 N1 Si2 -71.5(3) . . . . ?
C3 Si1 N1 Si2 168.5(3) . . . . ?
C1 Si1 N1 Ir1 -170.8(2) . . . . ?
C2 Si1 N1 Ir1 67.4(3) . . . . ?
C3 Si1 N1 Ir1 -52.5(2) . . . . ?
C11 Ir1 N1 Si2 -117.8(2) . . . . ?
P1 Ir1 N1 Si2 173.3(2) . . . . ?
P2 Ir1 N1 Si2 -14.7(2) . . . . ?
C11 Ir1 N1 Si1 102.3(2) . . . . ?
P1 Ir1 N1 Si1 33.47(18) . . . . ?
P2 Ir1 N1 Si1 -154.60(19) . . . . ?
C4 P1 C3 Si1 117.9(3) . . . . ?
C8 P1 C3 Si1 -118.6(3) . . . . ?
Ir1 P1 C3 Si1 -24.7(3) . . . . ?
N1 Si1 C3 P1 47.8(3) . . . . ?
C1 Si1 C3 P1 166.5(2) . . . . ?
C2 Si1 C3 P1 -69.0(3) . . . . ?
C3 P1 C4 C7 -51.9(4) . . . . ?
C8 P1 C4 C7 -170.9(4) . . . . ?
Ir1 P1 C4 C7 78.4(4) . . . . ?
C3 P1 C4 C6 -171.7(4) . . . . ?
C8 P1 C4 C6 69.3(5) . . . . ?
Ir1 P1 C4 C6 -41.4(5) . . . . ?
C3 P1 C4 C5 67.3(4) . . . . ?
C8 P1 C4 C5 -51.8(5) . . . . ?
Ir1 P1 C4 C5 -162.4(3) . . . . ?
C3 P1 C8 C10 -24.0(5) . . . . ?
C4 P1 C8 C10 93.0(4) . . . . ?
Ir1 P1 C8 C10 -132.2(4) . . . . ?
C3 P1 C8 C9 -154.3(4) . . . . ?
C4 P1 C8 C9 -37.3(5) . . . . ?
Ir1 P1 C8 C9 97.5(4) . . . . ?
C3 P1 C8 C11 93.2(3) . . . . ?
C4 P1 C8 C11 -149.8(3) . . . . ?
Ir1 P1 C8 C11 -15.0(3) . . . . ?
C10 C8 C11 Ir1 138.6(4) . . . . ?
C9 C8 C11 Ir1 -99.7(4) . . . . ?
P1 C8 C11 Ir1 17.4(3) . . . . ?
N1 Ir1 C11 C8 -102.2(3) . . . . ?
P1 Ir1 C11 C8 -15.2(3) . . . . ?
Cl1 Ir1 C11 C8 77.1(3) . . . . ?
P2 Ir1 C11 C8 168.4(3) . . . . ?
C19 P2 C14 Si2 151.7(3) . . . . ?
C15 P2 C14 Si2 -90.1(3) . . . . ?
Ir1 P2 C14 Si2 23.4(3) . . . . ?
N1 Si2 C14 P2 -32.7(3) . . . . ?
C12 Si2 C14 P2 -149.0(3) . . . . ?
C13 Si2 C14 P2 91.4(3) . . . . ?
C14 P2 C15 C18 -152.8(4) . . . . ?
C19 P2 C15 C18 -41.2(5) . . . . ?
Ir1 P2 C15 C18 93.9(4) . . . . ?
C14 P2 C15 C16 -26.5(5) . . . . ?
C19 P2 C15 C16 85.1(5) . . . . ?
Ir1 P2 C15 C16 -139.8(4) . . . . ?
C14 P2 C15 C17 91.3(4) . . . . ?
C19 P2 C15 C17 -157.0(3) . . . . ?
Ir1 P2 C15 C17 -21.9(4) . . . . ?
C14 P2 C19 C20 -54.9(4) . . . . ?
C15 P2 C19 C20 -168.5(3) . . . . ?
Ir1 P2 C19 C20 63.7(4) . . . . ?
C14 P2 C19 C22 -173.3(4) . . . . ?
C15 P2 C19 C22 73.1(4) . . . . ?
Ir1 P2 C19 C22 -54.8(4) . . . . ?
C14 P2 C19 C21 64.3(4) . . . . ?
C15 P2 C19 C21 -49.3(4) . . . . ?
Ir1 P2 C19 C21 -177.1(3) . . . . ?
O1 S1 C23 F2 -170.1(4) . . . . ?
O2 S1 C23 F2 -50.3(5) . . . . ?
O3 S1 C23 F2 70.6(5) . . . . ?
O1 S1 C23 F1 69.9(4) . . . . ?
O2 S1 C23 F1 -170.3(4) . . . . ?
O3 S1 C23 F1 -49.4(5) . . . . ?
O1 S1 C23 F3 -50.3(5) . . . . ?
O2 S1 C23 F3 69.5(5) . . . . ?
O3 S1 C23 F3 -169.6(4) . . . . ?
