#------------------------------------------------------------------------------
#$Date: 2023-09-07 01:52:54 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713905.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_7713905
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         '2 (C48 H51 Ir N2 P2 Si), 3 (C H2 Cl2)'
_chemical_formula_sum            'C99 H108 Cl6 Ir2 N4 P4 Si2'
_chemical_formula_weight         2131.05
_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                108.940(2)
_cell_angle_beta                 90.289(2)
_cell_angle_gamma                118.034(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1665(17)
_cell_length_b                   13.8662(18)
_cell_length_c                   15.261(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.298
_cell_measurement_theta_min      2.492
_cell_volume                     2284.3(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ 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  0.0354
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.437
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  0.5490
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       prism
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.621
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0406P)²+4.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8548
_reflns_number_total             9338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02361c3.cif
_cod_data_source_block           4_VPX152D
_cod_database_code               7713905
_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 0.6197(3) 0.8472(4) 0.8859(3) 0.0183(8) Uani 1 1 d . . . . .
H1A H 0.5530 0.8522 0.9123 0.022 Uiso 1 1 calc R U . . .
H1B H 0.6590 0.8275 0.9270 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8066(4) 1.1267(4) 0.9675(3) 0.0256(9) Uani 1 1 d . . . . .
H2A H 0.8623 1.1239 1.0079 0.038 Uiso 1 1 calc R U . . .
H2B H 0.7529 1.1446 1.0046 0.038 Uiso 1 1 calc R U . . .
H2C H 0.8494 1.1880 0.9418 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8277(3) 0.7346(4) 0.7687(3) 0.0197(8) Uani 1 1 d . . . . .
C4 C 0.8494(4) 0.7521(4) 0.8644(3) 0.0242(9) Uani 1 1 d . . . . .
H4 H 0.8389 0.8101 0.9108 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8859(4) 0.6855(4) 0.8917(4) 0.0330(11) Uani 1 1 d . . . . .
H5 H 0.9017 0.6988 0.9567 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8994(4) 0.5990(5) 0.8238(4) 0.0358(12) Uani 1 1 d . . . . .
H6 H 0.9250 0.5536 0.8422 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8754(4) 0.5796(4) 0.7294(4) 0.0326(11) Uani 1 1 d . . . . .
H7 H 0.8828 0.5193 0.6831 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8406(4) 0.6468(4) 0.7016(3) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.8255 0.6331 0.6365 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8204(3) 0.8230(4) 0.6272(3) 0.0179(8) Uani 1 1 d . . . . .
C10 C 0.9388(4) 0.8582(4) 0.6245(3) 0.0229(9) Uani 1 1 d . . . . .
H10 H 0.9888 0.8721 0.6777 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9832(4) 0.8729(4) 0.5454(3) 0.0265(10) Uani 1 1 d . . . . .
H11 H 1.0638 0.8983 0.5447 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9105(4) 0.8507(4) 0.4662(3) 0.0265(10) Uani 1 1 d . . . . .
H12 H 0.9413 0.8603 0.4116 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7937(4) 0.8148(4) 0.4673(3) 0.0237(9) Uani 1 1 d . . . . .
H13 H 0.7438 0.7992 0.4132 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7487(4) 0.8013(3) 0.5478(3) 0.0196(8) Uani 1 1 d . . . . .
H14 H 0.6682 0.7771 0.5484 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9456(3) 1.0351(4) 0.8253(3) 0.0172(8) Uani 1 1 d . . . . .
C16 C 0.9769(4) 1.1224(4) 0.7886(3) 0.0256(9) Uani 1 1 d . . . . .
H16 H 0.9178 1.1259 0.7561 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0944(4) 1.2051(4) 0.7988(3) 0.0273(10) Uani 1 1 d . . . . .
H17 H 1.1141 1.2651 0.7742 0.033 Uiso 1 1 calc R U . . .
C18 C 1.1830(4) 1.2010(4) 0.8446(3) 0.0256(9) Uani 1 1 d . . . . .
C19 C 1.1515(4) 1.1148(4) 0.8816(3) 0.0239(9) Uani 1 1 d . . . . .
H19 H 1.2109 1.1110 0.9134 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0346(4) 1.0330(4) 0.8734(3) 0.0213(9) Uani 1 1 d . . . . .
H20 H 1.0152 0.9754 0.9007 0.026 Uiso 1 1 calc R U . . .
C21 C 1.3105(4) 1.2891(5) 0.8545(4) 0.0387(12) Uani 1 1 d . . . . .
H21A H 1.3486 1.3263 0.9210 0.058 Uiso 1 1 calc R U . . .
H21B H 1.3162 1.3494 0.8315 0.058 Uiso 1 1 calc R U . . .
H21C H 1.3493 1.2488 0.8174 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3829(3) 0.8509(4) 0.7384(3) 0.0181(8) Uani 1 1 d . . . . .
C23 C 0.3102(4) 0.7713(4) 0.7779(3) 0.0203(8) Uani 1 1 d . . . . .
H23 H 0.3347 0.7240 0.7944 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2018(4) 0.7606(4) 0.7933(3) 0.0245(9) Uani 1 1 d . . . . .
H24 H 0.1515 0.7043 0.8183 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1674(4) 0.8318(4) 0.7722(3) 0.0270(10) Uani 1 1 d . . . . .
H25 H 0.0940 0.8252 0.7837 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2398(4) 0.9129(4) 0.7344(3) 0.0269(10) Uani 1 1 d . . . . .
H26 H 0.2166 0.9626 0.7207 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3468(4) 0.9210(4) 0.7166(3) 0.0236(9) Uani 1 1 d . . . . .
H27 H 0.3954 0.9750 0.6891 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5223(3) 0.8729(3) 0.6007(3) 0.0171(8) Uani 1 1 d . . . . .
C29 C 0.4209(4) 0.7929(4) 0.5308(3) 0.0226(9) Uani 1 1 d . . . . .
H29 H 0.3523 0.7403 0.5465 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4202(4) 0.7900(4) 0.4391(3) 0.0270(10) Uani 1 1 d . . . . .
H30 H 0.3517 0.7345 0.3921 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5193(4) 0.8681(4) 0.4160(3) 0.0281(10) Uani 1 1 d . . . . .
H31 H 0.5193 0.8654 0.3531 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6181(4) 0.9500(4) 0.4853(3) 0.0263(10) Uani 1 1 d . . . . .
H32 H 0.6848 1.0058 0.4701 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6208(4) 0.9515(4) 0.5772(3) 0.0207(8) Uani 1 1 d . . . . .
H33 H 0.6900 1.0062 0.6237 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6211(3) 1.1000(3) 0.8231(3) 0.0170(8) Uani 1 1 d . . . . .
C35 C 0.5560(4) 1.1189(4) 0.8916(3) 0.0231(9) Uani 1 1 d . . . . .
H35 H 0.5098 1.0579 0.9136 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5573(4) 1.2242(4) 0.9280(3) 0.0241(9) Uani 1 1 d . . . . .
H36 H 0.5123 1.2347 0.9750 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6232(4) 1.3158(4) 0.8974(3) 0.0214(9) Uani 1 1 d . . . . .
C38 C 0.6858(4) 1.2966(4) 0.8270(3) 0.0243(9) Uani 1 1 d . . . . .
H38 H 0.7301 1.3571 0.8039 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6847(4) 1.1902(4) 0.7897(3) 0.0204(8) Uani 1 1 d . . . . .
H39 H 0.7274 1.1787 0.7411 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6301(4) 1.4336(4) 0.9435(3) 0.0268(10) Uani 1 1 d . . . . .
H40A H 0.7120 1.4965 0.9582 0.040 Uiso 1 1 calc R U . . .
H40B H 0.5988 1.4368 1.0018 0.040 Uiso 1 1 calc R U . . .
H40C H 0.5841 1.4440 0.9004 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4275(3) 0.5982(4) 0.7868(3) 0.0184(8) Uani 1 1 d . . . . .
H41 H 0.4059 0.6343 0.8465 0.022 Uiso 1 1 calc R U . . .
C42 C 0.5338(3) 0.5938(4) 0.8009(3) 0.0186(8) Uani 1 1 d . . . . .
H42 H 0.5720 0.6284 0.8687 0.022 Uiso 1 1 calc R U . . .
C43 C 0.5505(4) 0.4930(4) 0.7417(3) 0.0204(8) Uani 1 1 d . . . . .
H43A H 0.4977 0.4218 0.7546 0.024 Uiso 1 1 calc R U . . .
H43B H 0.6321 0.5126 0.7601 0.024 Uiso 1 1 calc R U . . .
C44 C 0.5251(4) 0.4664(4) 0.6355(3) 0.0204(8) Uani 1 1 d . . . . .
H44A H 0.5778 0.4395 0.6041 0.025 Uiso 1 1 calc R U . . .
H44B H 0.4435 0.4015 0.6086 0.025 Uiso 1 1 calc R U . . .
C45 C 0.5418(3) 0.5722(3) 0.6147(3) 0.0173(8) Uani 1 1 d . . . . .
H45 H 0.6000 0.5952 0.5730 0.021 Uiso 1 1 calc R U . . .
C46 C 0.4506(3) 0.5960(3) 0.6042(3) 0.0180(8) Uani 1 1 d . . . . .
H46 H 0.4552 0.6313 0.5557 0.022 Uiso 1 1 calc R U . . .
C47 C 0.3270(4) 0.5219(4) 0.6163(3) 0.0213(9) Uani 1 1 d . . . . .
H47A H 0.2886 0.4456 0.5624 0.026 Uiso 1 1 calc R U . . .
H47B H 0.2821 0.5622 0.6151 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3222(4) 0.4987(4) 0.7091(3) 0.0237(9) Uani 1 1 d . . . . .
H48A H 0.2490 0.4909 0.7308 0.028 Uiso 1 1 calc R U . . .
H48B H 0.3211 0.4236 0.6972 0.028 Uiso 1 1 calc R U . . .
C49 C -0.0095(5) 0.6080(6) 0.4151(5) 0.0509(15) Uani 1 1 d . . . . .
H49A H -0.0733 0.6253 0.4322 0.061 Uiso 1 1 calc R U . . .
H49B H -0.0447 0.5215 0.3861 0.061 Uiso 1 1 calc R U . . .
C51 C 0.9709(7) 0.5151(8) 0.0248(6) 0.0216(18) Uiso 0.5 1 d D . P . .
H51A H 1.0404 0.5875 0.0680 0.026 Uiso 0.5 1 calc R U P . .
H51B H 0.9357 0.5421 -0.0126 0.026 Uiso 0.5 1 calc R U P . .
N1 N 0.8253(3) 0.9498(3) 0.8144(2) 0.0171(7) Uani 1 1 d . . . . .
N2 N 0.6306(3) 0.9951(3) 0.7930(2) 0.0181(7) Uani 1 1 d . . . . .
Si Si 0.72144(9) 0.98173(10) 0.86877(8) 0.0165(2) Uani 1 1 d . . . . .
P1 P 0.76067(8) 0.80977(9) 0.73395(7) 0.0149(2) Uani 1 1 d . . . . .
P2 P 0.52439(8) 0.86082(9) 0.71679(7) 0.0151(2) Uani 1 1 d . . . . .
Cl1 Cl 0.08969(19) 0.6608(2) 0.51550(16) 0.0826(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0552(2) 0.6706(2) 0.33113(19) 0.0925(8) Uani 1 1 d . . . . .
Cl3 Cl 0.8763(7) 0.4755(7) 0.0964(6) 0.147(3) Uiso 0.5 1 d D . P . .
Cl4 Cl 1.0314(5) 0.4458(5) -0.0562(4) 0.0952(15) Uiso 0.5 1 d D . P . .
Ir Ir 0.56496(2) 0.72308(2) 0.74147(2) 0.01363(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'
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 Ir 99.98(18) . . ?
Si C1 H1A 111.8 . . ?
Ir C1 H1A 111.8 . . ?
Si C1 H1B 111.8 . . ?
Ir C1 H1B 111.8 . . ?
H1A C1 H1B 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 . . ?
C8 C3 C4 118.7(4) . . ?
C8 C3 P1 121.4(3) . . ?
C4 C3 P1 119.2(3) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 118.6(4) . . ?
C14 C9 P1 120.0(3) . . ?
C10 C9 P1 121.4(3) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.7(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 N1 120.9(4) . . ?
C20 C15 N1 120.9(4) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C21 120.6(4) . . ?
C17 C18 C21 121.2(4) . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 120.4(4) . . ?
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 . . ?
C27 C22 C23 119.0(4) . . ?
C27 C22 P2 121.6(3) . . ?
C23 C22 P2 119.4(3) . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C33 C28 C29 119.0(4) . . ?
C33 C28 P2 122.0(3) . . ?
C29 C28 P2 118.7(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 119.9(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C39 117.8(4) . . ?
C35 C34 N2 121.3(4) . . ?
C39 C34 N2 120.8(4) . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 117.9(4) . . ?
C36 C37 C40 120.3(4) . . ?
C38 C37 C40 121.8(4) . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
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 121.5(4) . . ?
C42 C41 Ir 70.0(2) . . ?
C48 C41 Ir 115.4(3) . . ?
C42 C41 H41 114.2 . . ?
C48 C41 H41 114.2 . . ?
Ir C41 H41 114.2 . . ?
C41 C42 C43 123.6(4) . . ?
C41 C42 Ir 70.5(2) . . ?
C43 C42 Ir 115.6(3) . . ?
C41 C42 H42 113.4 . . ?
C43 C42 H42 113.4 . . ?
Ir C42 H42 113.4 . . ?
C42 C43 C44 112.2(3) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 112.8(3) . . ?
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 . . ?
C46 C45 C44 123.3(4) . . ?
C46 C45 Ir 70.2(2) . . ?
C44 C45 Ir 114.2(3) . . ?
C46 C45 H45 113.9 . . ?
C44 C45 H45 113.9 . . ?
Ir C45 H45 113.9 . . ?
C45 C46 C47 123.8(4) . . ?
C45 C46 Ir 72.7(2) . . ?
C47 C46 Ir 111.0(3) . . ?
C45 C46 H46 114.1 . . ?
C47 C46 H46 114.1 . . ?
Ir C46 H46 114.1 . . ?
C46 C47 C48 113.2(3) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
C41 C48 C47 111.8(3) . . ?
C41 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C41 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
Cl1 C49 Cl2 112.5(4) . . ?
Cl1 C49 H49A 109.1 . . ?
Cl2 C49 H49A 109.1 . . ?
Cl1 C49 H49B 109.1 . . ?
Cl2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
Cl3 C51 Cl4 134.9(6) . . ?
Cl3 C51 H51A 103.5 . . ?
Cl4 C51 H51A 103.5 . . ?
Cl3 C51 H51B 103.5 . . ?
Cl4 C51 H51B 103.5 . . ?
H51A C51 H51B 105.3 . . ?
C15 N1 P1 123.5(3) . . ?
C15 N1 Si 124.4(3) . . ?
P1 N1 Si 111.41(18) . . ?
C34 N2 P2 124.5(3) . . ?
C34 N2 Si 119.0(3) . . ?
P2 N2 Si 111.47(19) . . ?
N1 Si N2 113.45(16) . . ?
N1 Si C1 104.01(18) . . ?
N2 Si C1 102.50(18) . . ?
N1 Si C2 106.18(19) . . ?
N2 Si C2 107.63(19) . . ?
C1 Si C2 123.3(2) . . ?
N1 P1 C3 107.49(18) . . ?
N1 P1 C9 105.06(18) . . ?
C3 P1 C9 100.74(19) . . ?
N1 P1 Ir 106.81(12) . . ?
C3 P1 Ir 110.45(13) . . ?
C9 P1 Ir 125.16(14) . . ?
N2 P2 C28 105.85(18) . . ?
N2 P2 C22 106.59(18) . . ?
C28 P2 C22 98.97(18) . . ?
N2 P2 Ir 105.90(12) . . ?
C28 P2 Ir 120.48(13) . . ?
C22 P2 Ir 117.89(14) . . ?
C51 Cl4 Cl3 96.1(12) 2_765 2_765 ?
C51 Cl4 C51 21.5(13) 2_765 . ?
Cl3 Cl4 C51 114.3(5) 2_765 . ?
C51 Cl4 Cl4 16.0(9) 2_765 2_765 ?
Cl3 Cl4 Cl4 109.7(5) 2_765 2_765 ?
C51 Cl4 Cl4 5.5(3) . 2_765 ?
C42 Ir C41 39.49(15) . . ?
C42 Ir C1 85.88(16) . . ?
C41 Ir C1 88.02(15) . . ?
C42 Ir C46 95.23(16) . . ?
C41 Ir C46 80.14(16) . . ?
C1 Ir C46 159.49(15) . . ?
C42 Ir C45 78.53(15) . . ?
C41 Ir C45 87.91(15) . . ?
C1 Ir C45 159.93(15) . . ?
C46 Ir C45 37.06(14) . . ?
C42 Ir P1 105.91(11) . . ?
C41 Ir P1 145.28(11) . . ?
C1 Ir P1 85.89(11) . . ?
C46 Ir P1 113.27(11) . . ?
C45 Ir P1 86.31(11) . . ?
C42 Ir P2 151.51(11) . . ?
C41 Ir P2 114.10(11) . . ?
C1 Ir P2 81.96(11) . . ?
C46 Ir P2 87.64(11) . . ?
C45 Ir P2 117.54(10) . . ?
P1 Ir P2 98.82(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
C1 Si 1.820(4) . ?
C1 Ir 2.167(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si 1.862(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.396(6) . ?
C3 C4 1.405(6) . ?
C3 P1 1.834(4) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.392(6) . ?
C9 C10 1.403(6) . ?
C9 P1 1.838(4) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C20 1.397(6) . ?
C15 N1 1.430(5) . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(7) . ?
C18 C21 1.511(6) . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.388(6) . ?
C22 C23 1.393(6) . ?
C22 P2 1.841(4) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.388(6) . ?
C28 C29 1.406(6) . ?
C28 P2 1.835(4) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(6) . ?
C34 C39 1.401(6) . ?
C34 N2 1.443(5) . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 C40 1.512(6) . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.447(6) . ?
C41 C48 1.534(6) . ?
C41 Ir 2.145(4) . ?
C41 H41 1.0000 . ?
C42 C43 1.514(6) . ?
C42 Ir 2.137(4) . ?
C42 H42 1.0000 . ?
C43 C44 1.538(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.409(6) . ?
C45 Ir 2.231(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.514(6) . ?
C46 Ir 2.200(4) . ?
C46 H46 1.0000 . ?
C47 C48 1.546(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl1 1.716(7) . ?
C49 Cl2 1.778(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 Cl3 1.675(10) . ?
C51 Cl4 1.745(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N1 P1 1.701(3) . ?
N1 Si 1.759(3) . ?
N2 P2 1.704(3) . ?
N2 Si 1.770(4) . ?
P1 Ir 2.2976(10) . ?
P2 Ir 2.3451(10) . ?
Cl4 C51 0.609(9) 2_765 ?
Cl4 Cl3 1.497(9) 2_765 ?
Cl4 Cl4 2.322(11) 2_765 ?
