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#$Date: 2023-09-07 01:52:54 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713907.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_7713907
loop_
_publ_author_name
'Passarelli, Vincenzo'
'Pérez-Torrente, Jesús J.'
'Palmese, Marco'
_publ_section_title
;
 Reactivity of Ir(I)-aminophosphane platforms towards oxidants
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02361C
_journal_year                    2023
_chemical_formula_moiety         'C48 H51 I Ir N2 P2 Si, I, 3 (C H2 Cl2)'
_chemical_formula_sum            'C51 H57 Cl6 I2 Ir N2 P2 Si'
_chemical_formula_weight         1446.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.9810(10)
_cell_angle_beta                 98.2830(10)
_cell_angle_gamma                103.0900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3680(8)
_cell_length_b                   14.1270(11)
_cell_length_c                   19.6166(16)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.301
_cell_measurement_theta_min      2.334
_cell_volume                     2694.2(4)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    4.040
_exptl_absorpt_correction_T_max  0.5264
_exptl_absorpt_correction_T_min  0.3558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+12.7711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9831
_reflns_number_total             10963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02361c3.cif
_cod_data_source_block           6I_VPX156
_cod_database_code               7713907
_shelx_shelxl_version_number     2014/7
_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'
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
C1 C 0.7483(5) 0.1481(4) 0.0780(3) 0.0260(11) Uani 1 1 d . . . . .
H1A H 0.7071 0.1973 0.0609 0.039 Uiso 1 1 calc R U . . .
H1B H 0.7351 0.0898 0.0390 0.039 Uiso 1 1 calc R U . . .
H1C H 0.8452 0.1779 0.0960 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4845(5) 0.0634(4) 0.1100(3) 0.0256(11) Uani 1 1 d . . . . .
H2A H 0.4344 0.0373 0.1441 0.038 Uiso 1 1 calc R U . . .
H2B H 0.4707 0.0102 0.0674 0.038 Uiso 1 1 calc R U . . .
H2C H 0.4520 0.1188 0.0973 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7882(5) 0.3472(4) 0.3507(3) 0.0238(11) Uani 1 1 d . . . . .
C4 C 0.8953(5) 0.4198(4) 0.3411(3) 0.0271(12) Uani 1 1 d . . . . .
H4 H 0.9592 0.4000 0.3152 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9105(6) 0.5206(4) 0.3687(3) 0.0356(14) Uani 1 1 d . . . . .
H5 H 0.9850 0.5690 0.3623 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8172(7) 0.5502(4) 0.4053(3) 0.0407(15) Uani 1 1 d . . . . .
H6 H 0.8278 0.6191 0.4246 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7077(7) 0.4795(5) 0.4142(4) 0.0409(15) Uani 1 1 d . . . . .
H7 H 0.6432 0.5002 0.4393 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6923(6) 0.3786(4) 0.3865(3) 0.0309(12) Uani 1 1 d . . . . .
H8 H 0.6161 0.3306 0.3918 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6359(5) 0.1486(4) 0.3497(3) 0.0224(10) Uani 1 1 d . . . . .
C10 C 0.6470(5) 0.1621(4) 0.4232(3) 0.0257(11) Uani 1 1 d . . . . .
H10 H 0.7213 0.2110 0.4541 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5508(6) 0.1049(4) 0.4512(3) 0.0299(12) Uani 1 1 d . . . . .
H11 H 0.5591 0.1158 0.5011 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4430(5) 0.0323(4) 0.4076(3) 0.0275(12) Uani 1 1 d . . . . .
H12 H 0.3781 -0.0070 0.4275 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4298(5) 0.0171(4) 0.3350(3) 0.0258(11) Uani 1 1 d . . . . .
H13 H 0.3558 -0.0328 0.3048 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5257(5) 0.0753(4) 0.3062(3) 0.0235(11) Uani 1 1 d . . . . .
H14 H 0.5157 0.0649 0.2562 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6300(5) 0.2841(4) 0.2096(3) 0.0223(10) Uani 1 1 d . . . . .
C16 C 0.7014(5) 0.3620(4) 0.1854(3) 0.0258(11) Uani 1 1 d . . . . .
H16 H 0.7908 0.3643 0.1786 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6420(6) 0.4368(4) 0.1709(3) 0.0341(13) Uani 1 1 d . . . . .
H17 H 0.6923 0.4906 0.1552 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5106(6) 0.4342(4) 0.1791(3) 0.0345(13) Uani 1 1 d . . . . .
C19 C 0.4390(6) 0.3550(4) 0.2030(3) 0.0328(13) Uani 1 1 d . . . . .
H19 H 0.3490 0.3521 0.2090 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4980(5) 0.2805(4) 0.2180(3) 0.0280(12) Uani 1 1 d . . . . .
H20 H 0.4481 0.2268 0.2340 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4461(8) 0.5150(5) 0.1623(4) 0.0496(18) Uani 1 1 d . . . . .
H21A H 0.5085 0.5619 0.1435 0.074 Uiso 1 1 calc R U . . .
H21B H 0.4253 0.5509 0.2055 0.074 Uiso 1 1 calc R U . . .
H21C H 0.3626 0.4847 0.1269 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9710(5) -0.0344(4) 0.1891(3) 0.0226(10) Uani 1 1 d . . . . .
C23 C 0.9898(5) -0.0013(4) 0.1281(3) 0.0260(11) Uani 1 1 d . . . . .
H23 H 0.9376 0.0406 0.1124 0.031 Uiso 1 1 calc R U . . .
C24 C 1.0841(5) -0.0284(4) 0.0892(3) 0.0302(12) Uani 1 1 d . . . . .
H24 H 1.0960 -0.0047 0.0477 0.036 Uiso 1 1 calc R U . . .
C25 C 1.1596(5) -0.0898(4) 0.1112(3) 0.0316(13) Uani 1 1 d . . . . .
H25 H 1.2230 -0.1089 0.0846 0.038 Uiso 1 1 calc R U . . .
C26 C 1.1432(5) -0.1235(4) 0.1720(3) 0.0274(12) Uani 1 1 d . . . . .
H26 H 1.1960 -0.1652 0.1873 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0496(5) -0.0966(4) 0.2108(3) 0.0256(11) Uani 1 1 d . . . . .
H27 H 1.0386 -0.1204 0.2523 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7870(5) -0.0954(4) 0.2791(3) 0.0219(10) Uani 1 1 d . . . . .
C29 C 0.7789(5) -0.1947(4) 0.2461(3) 0.0261(11) Uani 1 1 d . . . . .
H29 H 0.8116 -0.2084 0.2035 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7239(6) -0.2720(4) 0.2751(3) 0.0321(13) Uani 1 1 d . . . . .
H30 H 0.7215 -0.3386 0.2531 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6722(6) -0.2541(4) 0.3360(3) 0.0348(13) Uani 1 1 d . . . . .
H31 H 0.6342 -0.3081 0.3556 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6759(6) -0.1572(5) 0.3685(3) 0.0318(13) Uani 1 1 d . . . . .
H32 H 0.6385 -0.1444 0.4097 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7352(5) -0.0785(4) 0.3402(3) 0.0243(11) Uani 1 1 d . . . . .
H33 H 0.7401 -0.0119 0.3633 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6347(5) -0.0874(4) 0.1391(3) 0.0238(11) Uani 1 1 d . . . . .
C35 C 0.6510(6) -0.1279(4) 0.0714(3) 0.0285(12) Uani 1 1 d . . . . .
H35 H 0.7232 -0.0949 0.0526 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5622(6) -0.2160(4) 0.0317(3) 0.0338(13) Uani 1 1 d . . . . .
H36 H 0.5735 -0.2418 -0.0148 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4570(6) -0.2682(4) 0.0575(3) 0.0356(14) Uani 1 1 d . . . . .
C38 C 0.4423(6) -0.2275(4) 0.1253(3) 0.0311(13) Uani 1 1 d . . . . .
H38 H 0.3715 -0.2618 0.1445 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5283(5) -0.1382(4) 0.1658(3) 0.0264(11) Uani 1 1 d . . . . .
H39 H 0.5149 -0.1115 0.2117 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3615(8) -0.3638(5) 0.0149(4) 0.0495(18) Uani 1 1 d . . . . .
H40A H 0.3029 -0.3929 0.0447 0.074 Uiso 1 1 calc R U . . .
H40B H 0.4128 -0.4105 -0.0025 0.074 Uiso 1 1 calc R U . . .
H40C H 0.3062 -0.3507 -0.0253 0.074 Uiso 1 1 calc R U . . .
C41 C 0.9635(6) 0.1345(4) 0.4343(3) 0.0286(12) Uani 1 1 d . . . . .
H41 H 0.8757 0.1009 0.4453 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9869(6) 0.2378(4) 0.4347(3) 0.0308(12) Uani 1 1 d . . . . .
H42 H 0.9159 0.2713 0.4479 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0934(6) 0.2934(4) 0.4102(3) 0.0320(13) Uani 1 1 d . . . . .
H43 H 1.0825 0.3599 0.4039 0.038 Uiso 1 1 calc R U . . .
C44 C 1.2410(6) 0.2892(5) 0.4275(3) 0.0367(14) Uani 1 1 d . . . . .
H44A H 1.3007 0.3579 0.4383 0.044 Uiso 1 1 calc R U . . .
H44B H 1.2545 0.2623 0.4702 0.044 Uiso 1 1 calc R U . . .
C45 C 1.2811(5) 0.2256(4) 0.3678(3) 0.0317(13) Uani 1 1 d . . . . .
H45A H 1.3659 0.2100 0.3863 0.038 Uiso 1 1 calc R U . . .
H45B H 1.2997 0.2646 0.3317 0.038 Uiso 1 1 calc R U . . .
C46 C 1.1762(5) 0.1292(4) 0.3327(3) 0.0262(11) Uani 1 1 d . . . . .
H46 H 1.1936 0.0951 0.2867 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0981(5) 0.0652(4) 0.3646(3) 0.0275(12) Uani 1 1 d . . . . .
H47 H 1.0720 -0.0065 0.3385 0.033 Uiso 1 1 calc R U . . .
C48 C 1.0755(6) 0.0821(5) 0.4393(3) 0.0335(13) Uani 1 1 d . . . . .
H48A H 1.1575 0.1249 0.4730 0.040 Uiso 1 1 calc R U . . .
H48B H 1.0466 0.0183 0.4536 0.040 Uiso 1 1 calc R U . . .
C49 C 0.1229(9) 0.2878(7) 0.9627(5) 0.069(2) Uani 1 1 d . . . . .
H49A H 0.1147 0.2282 0.9248 0.083 Uiso 1 1 calc R U . . .
H49B H 0.0382 0.3087 0.9545 0.083 Uiso 1 1 calc R U . . .
N1 N 0.6932(4) 0.2064(3) 0.2250(2) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.7190(4) 0.0100(3) 0.1799(2) 0.0203(9) Uani 1 1 d . . . . .
Si Si 0.66776(14) 0.10843(10) 0.15032(7) 0.0207(3) Uani 1 1 d . . . . .
P1 P 0.76617(13) 0.21622(9) 0.30921(7) 0.0189(3) Uani 1 1 d . . . . .
P2 P 0.85301(13) 0.00959(10) 0.24089(7) 0.0195(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1395(3) 0.2540(3) 1.04430(14) 0.1074(11) Uani 1 1 d . . . . .
Cl2 Cl 0.2524(3) 0.3810(2) 0.95600(19) 0.0990(9) Uani 1 1 d . . . . .
I1 I 1.05142(3) 0.25198(3) 0.22220(2) 0.02576(8) Uani 1 1 d . . . . .
I2 I 0.11959(4) 0.80566(3) 0.38725(2) 0.03536(10) Uani 1 1 d . . . . .
Ir Ir 0.96058(2) 0.16075(2) 0.32309(2) 0.01981(6) 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'
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'
I I -0.4742 1.8119 '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 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 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 118.2(5) . . ?
C4 C3 P1 119.9(4) . . ?
C8 C3 P1 121.6(4) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 117.8(5) . . ?
C14 C9 P1 119.3(4) . . ?
C10 C9 P1 122.7(4) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 121.1(5) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 C20 119.4(5) . . ?
C16 C15 N1 119.6(5) . . ?
C20 C15 N1 121.0(5) . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 C21 120.9(6) . . ?
C19 C18 C21 120.6(6) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 P2 119.3(4) . . ?
C27 C22 P2 122.6(4) . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C33 C28 C29 118.1(5) . . ?
C33 C28 P2 119.5(4) . . ?
C29 C28 P2 122.2(4) . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.4(5) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C39 118.7(5) . . ?
C35 C34 N2 121.5(5) . . ?
C39 C34 N2 119.7(5) . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 122.2(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 117.2(5) . . ?
C36 C37 C40 122.4(6) . . ?
C38 C37 C40 120.4(6) . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C48 123.0(5) . . ?
C42 C41 Ir 68.5(3) . . ?
C48 C41 Ir 99.6(4) . . ?
C42 C41 H41 117.3 . . ?
C48 C41 H41 117.3 . . ?
Ir C41 H41 117.3 . . ?
C43 C42 C41 125.2(5) . . ?
C43 C42 Ir 75.5(3) . . ?
C41 C42 Ir 74.5(3) . . ?
C43 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?
Ir C42 H42 117.2 . . ?
C42 C43 C44 124.5(6) . . ?
C42 C43 Ir 68.2(3) . . ?
C44 C43 Ir 113.4(4) . . ?
C42 C43 H43 114.1 . . ?
C44 C43 H43 114.1 . . ?
Ir C43 H43 114.1 . . ?
C45 C44 C43 112.8(5) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 114.0(5) . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 127.7(5) . . ?
C47 C46 Ir 72.0(3) . . ?
C45 C46 Ir 108.6(3) . . ?
C47 C46 H46 113.4 . . ?
C45 C46 H46 113.4 . . ?
Ir C46 H46 113.4 . . ?
C46 C47 C48 129.2(5) . . ?
C46 C47 Ir 74.0(3) . . ?
C48 C47 Ir 97.4(3) . . ?
C46 C47 H47 114.5 . . ?
C48 C47 H47 114.5 . . ?
Ir C47 H47 114.5 . . ?
C47 C48 C41 101.4(4) . . ?
C47 C48 H48A 111.5 . . ?
C41 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
C41 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?
Cl2 C49 Cl1 114.6(5) . . ?
Cl2 C49 H49A 108.6 . . ?
Cl1 C49 H49A 108.6 . . ?
Cl2 C49 H49B 108.6 . . ?
Cl1 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C15 N1 P1 118.2(3) . . ?
C15 N1 Si 112.2(3) . . ?
P1 N1 Si 129.3(3) . . ?
C34 N2 P2 116.5(3) . . ?
C34 N2 Si 111.6(3) . . ?
P2 N2 Si 131.6(3) . . ?
N1 Si N2 107.2(2) . . ?
N1 Si C1 113.2(2) . . ?
N2 Si C1 114.6(2) . . ?
N1 Si C2 109.5(2) . . ?
N2 Si C2 108.2(2) . . ?
C1 Si C2 104.1(2) . . ?
N1 P1 C3 103.3(2) . . ?
N1 P1 C9 106.5(2) . . ?
C3 P1 C9 104.1(2) . . ?
N1 P1 Ir 115.28(16) . . ?
C3 P1 Ir 115.04(18) . . ?
C9 P1 Ir 111.60(17) . . ?
N2 P2 C28 103.5(2) . . ?
N2 P2 C22 105.2(2) . . ?
C28 P2 C22 103.6(2) . . ?
N2 P2 Ir 116.78(15) . . ?
C28 P2 Ir 115.25(17) . . ?
C22 P2 Ir 111.11(17) . . ?
C42 Ir C41 37.0(2) . . ?
C42 Ir C43 36.3(2) . . ?
C41 Ir C43 66.5(2) . . ?
C42 Ir P1 84.03(15) . . ?
C41 Ir P1 99.01(15) . . ?
C43 Ir P1 98.31(15) . . ?
C42 Ir C47 86.1(2) . . ?
C41 Ir C47 60.6(2) . . ?
C43 Ir C47 87.0(2) . . ?
P1 Ir C47 154.98(15) . . ?
C42 Ir P2 142.90(17) . . ?
C41 Ir P2 108.65(14) . . ?
C43 Ir P2 169.58(15) . . ?
P1 Ir P2 91.53(4) . . ?
C47 Ir P2 82.61(14) . . ?
C42 Ir C46 96.1(2) . . ?
C41 Ir C46 86.5(2) . . ?
C43 Ir C46 76.7(2) . . ?
P1 Ir C46 170.51(14) . . ?
C47 Ir C46 34.03(19) . . ?
P2 Ir C46 94.00(13) . . ?
C42 Ir I1 123.76(16) . . ?
C41 Ir I1 155.72(14) . . ?
C43 Ir I1 90.23(16) . . ?
P1 Ir I1 90.94(3) . . ?
C47 Ir I1 113.57(14) . . ?
P2 Ir I1 93.04(3) . . ?
C46 Ir I1 81.07(14) . . ?
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
C1 Si 1.859(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si 1.862(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.392(7) . ?
C3 C8 1.401(8) . ?
C3 P1 1.822(5) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.398(7) . ?
C9 C10 1.403(7) . ?
C9 P1 1.838(5) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.385(7) . ?
C15 C20 1.392(7) . ?
C15 N1 1.456(6) . ?
C16 C17 1.391(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(9) . ?
C18 C21 1.512(8) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(8) . ?
C22 C27 1.409(7) . ?
C22 P2 1.837(5) . ?
C23 C24 1.399(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.384(7) . ?
C28 C29 1.406(7) . ?
C28 P2 1.828(5) . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 C39 1.400(7) . ?
C34 N2 1.460(6) . ?
C35 C36 1.382(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(9) . ?
C37 C40 1.492(8) . ?
C38 C39 1.386(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.422(8) . ?
C41 C48 1.513(8) . ?
C41 Ir 2.278(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.404(8) . ?
C42 Ir 2.200(5) . ?
C42 H42 1.0000 . ?
C43 C44 1.536(8) . ?
C43 Ir 2.294(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.503(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.506(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.377(8) . ?
C46 Ir 2.365(5) . ?
C46 H46 1.0000 . ?
C47 C48 1.500(8) . ?
C47 Ir 2.340(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl2 1.695(9) . ?
C49 Cl1 1.751(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N1 P1 1.681(4) . ?
N1 Si 1.755(4) . ?
N2 P2 1.700(4) . ?
N2 Si 1.762(4) . ?
P1 Ir 2.3215(13) . ?
P2 Ir 2.3442(13) . ?
I1 Ir 2.7247(4) . ?
