#------------------------------------------------------------------------------
#$Date: 2023-09-07 01:52:54 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713908.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_7713908
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         'C43 H45 Cl2 Ir N2 P2 Si, 2 (C H2 Cl2)'
_chemical_formula_sum            'C45 H49 Cl6 Ir N2 P2 Si'
_chemical_formula_weight         1112.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2023-08-28 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7848(5)
_cell_length_b                   24.1760(13)
_cell_length_c                   19.4510(10)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.238
_cell_measurement_theta_min      2.246
_cell_volume                     4600.4(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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.344
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.4045
_exptl_absorpt_correction_T_min  0.3179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9414
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0304
_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)+(0.0313P)²+18.4850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8578
_reflns_number_total             9414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02361c3.cif
_cod_data_source_block           1_VPX112
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713908
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C44A C 0.8525(14) 0.3232(5) 0.9605(10) 0.053(5) Uiso 0.415(3) 1 d D . P A 1
H44A H 0.8105 0.3317 1.0052 0.063 Uiso 0.415(3) 1 calc R U P A 1
H44B H 0.7771 0.3136 0.9280 0.063 Uiso 0.415(3) 1 calc R U P A 1
Cl3A Cl 0.9525(4) 0.26506(16) 0.97165(17) 0.0355(9) Uiso 0.415(3) 1 d D . P A 1
Cl4A Cl 0.9273(5) 0.3837(2) 0.9310(3) 0.0592(12) Uiso 0.415(3) 1 d D . P A 1
C44B C 0.8439(11) 0.3186(5) 0.9422(8) 0.026(3) Uiso 0.353(3) 1 d D . P B 2
H44C H 0.7835 0.3282 0.9806 0.031 Uiso 0.353(3) 1 calc R U P B 2
H44D H 0.7892 0.2986 0.9067 0.031 Uiso 0.353(3) 1 calc R U P B 2
Cl3B Cl 0.9798(5) 0.27738(19) 0.9716(2) 0.0363(11) Uiso 0.353(3) 1 d D . P B 2
Cl4B Cl 0.9181(4) 0.38004(15) 0.9063(2) 0.0353(9) Uiso 0.353(3) 1 d D . P B 2
C44C C 0.887(3) 0.3579(6) 0.9929(13) 0.070(8) Uiso 0.231(3) 1 d D . P C 3
H44E H 0.9284 0.3607 1.0395 0.084 Uiso 0.231(3) 1 calc R U P C 3
H44F H 0.7885 0.3669 0.9974 0.084 Uiso 0.231(3) 1 calc R U P C 3
Cl3C Cl 0.8958(11) 0.2888(4) 0.9685(5) 0.085(3) Uiso 0.231(3) 1 d D . P C 3
Cl4C Cl 0.9584(13) 0.4103(6) 0.9437(6) 0.111(4) Uiso 0.231(3) 1 d D . P C 3
C45A C 0.3175(16) 0.5435(13) 0.8885(6) 0.0795(11) Uiso 0.407(3) 1 d D . P D 4
H45A H 0.3614 0.5068 0.8844 0.095 Uiso 0.407(3) 1 calc R U P D 4
H45B H 0.3877 0.5726 0.8833 0.095 Uiso 0.407(3) 1 calc R U P D 4
Cl5A Cl 0.1837(6) 0.5515(3) 0.8267(3) 0.0795(11) Uiso 0.407(3) 1 d D . P D 4
Cl6A Cl 0.2365(6) 0.5498(2) 0.9658(3) 0.0795(11) Uiso 0.407(3) 1 d D . P D 4
C45B C 0.3478(16) 0.5410(11) 0.8830(6) 0.0692(9) Uiso 0.395(3) 1 d D . P E 5
H45C H 0.4314 0.5237 0.8649 0.083 Uiso 0.395(3) 1 calc R U P E 5
H45D H 0.3655 0.5813 0.8833 0.083 Uiso 0.395(3) 1 calc R U P E 5
Cl5B Cl 0.2279(5) 0.5317(2) 0.8208(3) 0.0692(9) Uiso 0.395(3) 1 d D . P E 5
Cl6B Cl 0.3460(5) 0.5235(2) 0.9630(2) 0.0692(9) Uiso 0.395(3) 1 d D . P E 5
C45C C 0.296(4) 0.4941(12) 0.9023(12) 0.083(2) Uiso 0.198(3) 1 d D . P F 6
H45E H 0.2681 0.4565 0.9162 0.100 Uiso 0.198(3) 1 calc R U P F 6
H45F H 0.3881 0.4926 0.8818 0.100 Uiso 0.198(3) 1 calc R U P F 6
Cl6C Cl 0.2909(15) 0.5415(6) 0.9717(6) 0.083(2) Uiso 0.198(3) 1 d D . P F 6
Cl5C Cl 0.1702(12) 0.5267(5) 0.8442(6) 0.083(2) Uiso 0.198(3) 1 d D . P F 6
C43 C 0.6164(4) 0.31289(17) 0.5865(2) 0.0264(8) Uani 1 1 d . . . . .
H43A H 0.6894 0.2921 0.5632 0.032 Uiso 1 1 calc R U . . .
H43B H 0.5788 0.3441 0.5591 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6336(4) 0.32151(16) 0.6567(2) 0.0235(8) Uani 1 1 d . . . . .
H42 H 0.6150 0.3591 0.6757 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6521(4) 0.27612(16) 0.7039(2) 0.0225(8) Uani 1 1 d . . . . .
H41A H 0.6440 0.2850 0.7533 0.027 Uiso 1 1 calc R U . . .
H41B H 0.7280 0.2503 0.6942 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5005(4) 0.18618(15) 0.79163(19) 0.0201(7) Uani 1 1 d . . . . .
C33 C 0.6175(4) 0.15377(16) 0.7834(2) 0.0245(8) Uani 1 1 d . . . . .
H33 H 0.6310 0.1344 0.7415 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7136(4) 0.14995(17) 0.8364(2) 0.0293(9) Uani 1 1 d . . . . .
H32 H 0.7924 0.1276 0.8308 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6961(4) 0.17842(18) 0.8976(2) 0.0319(9) Uani 1 1 d . . . . .
H31 H 0.7615 0.1748 0.9340 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5831(4) 0.21198(18) 0.9052(2) 0.0299(9) Uani 1 1 d . . . . .
H30 H 0.5718 0.2322 0.9466 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4860(4) 0.21627(16) 0.85236(19) 0.0226(8) Uani 1 1 d . . . . .
H29 H 0.4092 0.2398 0.8576 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3603(4) 0.12614(15) 0.6840(2) 0.0209(7) Uani 1 1 d . . . . .
C23 C 0.3027(4) 0.12142(17) 0.6178(2) 0.0263(8) Uani 1 1 d . . . . .
H23 H 0.2884 0.1536 0.5905 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2664(5) 0.06983(19) 0.5921(2) 0.0383(10) Uani 1 1 d . . . . .
H24 H 0.2263 0.0668 0.5474 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2885(5) 0.02266(19) 0.6316(3) 0.0423(11) Uani 1 1 d . . . . .
H25 H 0.2625 -0.0126 0.6141 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3482(5) 0.02693(17) 0.6961(3) 0.0353(10) Uani 1 1 d . . . . .
H26 H 0.3662 -0.0055 0.7224 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3818(4) 0.07844(16) 0.7228(2) 0.0269(8) Uani 1 1 d . . . . .
H27 H 0.4199 0.0812 0.7680 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3801(4) 0.34676(15) 0.78712(18) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.2857(4) 0.33707(15) 0.83845(19) 0.0231(8) Uani 1 1 d . . . . .
H10 H 0.1975 0.3235 0.8260 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3169(5) 0.34667(18) 0.9072(2) 0.0304(9) Uani 1 1 d . . . . .
H11 H 0.2506 0.3394 0.9411 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4437(5) 0.36676(19) 0.9266(2) 0.0356(10) Uani 1 1 d . . . . .
H12 H 0.4661 0.3726 0.9738 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5378(4) 0.37828(19) 0.8764(2) 0.0337(10) Uani 1 1 d . . . . .
H13 H 0.6245 0.3931 0.8893 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5075(4) 0.36850(16) 0.8077(2) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.5736 0.3766 0.7740 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3461(4) 0.39626(15) 0.6536(2) 0.0223(8) Uani 1 1 d . . . . .
C4 C 0.3474(4) 0.39750(17) 0.5818(2) 0.0253(8) Uani 1 1 d . . . . .
H4 H 0.3419 0.3640 0.5563 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3565(4) 0.44784(18) 0.5476(2) 0.0320(9) Uani 1 1 d . . . . .
H5 H 0.3577 0.4486 0.4988 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3638(4) 0.49657(18) 0.5839(2) 0.0341(10) Uani 1 1 d . . . . .
H6 H 0.3713 0.5308 0.5602 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3602(4) 0.49572(17) 0.6553(3) 0.0340(10) Uani 1 1 d . . . . .
H7 H 0.3643 0.5294 0.6804 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3507(4) 0.44577(16) 0.6900(2) 0.0275(8) Uani 1 1 d . . . . .
H8 H 0.3473 0.4454 0.7387 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1708(3) 0.16671(15) 0.80126(19) 0.0187(7) Uani 1 1 d . . . . .
C35 C 0.1042(4) 0.12052(15) 0.7740(2) 0.0218(7) Uani 1 1 d . . . . .
H35 H 0.0990 0.1154 0.7256 0.026 Uiso 1 1 calc R U . . .
C36 C 0.0452(4) 0.08197(15) 0.8173(2) 0.0237(8) Uani 1 1 d . . . . .
H36 H 0.0002 0.0506 0.7980 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0509(4) 0.08852(16) 0.8882(2) 0.0244(8) Uani 1 1 d . . . . .
C38 C 0.1171(4) 0.13504(16) 0.9148(2) 0.0248(8) Uani 1 1 d . . . . .
H38 H 0.1223 0.1402 0.9632 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1757(4) 0.17405(16) 0.87191(19) 0.0224(8) Uani 1 1 d . . . . .
H39 H 0.2193 0.2058 0.8911 0.027 Uiso 1 1 calc R U . . .
C40 C -0.0149(5) 0.04737(18) 0.9348(2) 0.0344(10) Uani 1 1 d . . . . .
H40A H -0.1091 0.0588 0.9434 0.052 Uiso 1 1 calc R U . . .
H40B H 0.0366 0.0456 0.9784 0.052 Uiso 1 1 calc R U . . .
H40C H -0.0152 0.0108 0.9129 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0679(4) 0.35483(15) 0.67756(19) 0.0203(7) Uani 1 1 d . . . . .
C20 C 0.0096(4) 0.35276(16) 0.6122(2) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.0422 0.3269 0.5796 0.028 Uiso 1 1 calc R U . . .
C19 C -0.0965(4) 0.38832(17) 0.5944(2) 0.0269(8) Uani 1 1 d . . . . .
H19 H -0.1364 0.3863 0.5495 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1455(4) 0.42689(16) 0.6409(2) 0.0283(9) Uani 1 1 d . . . . .
C17 C -0.0838(4) 0.42962(16) 0.7056(2) 0.0281(9) Uani 1 1 d . . . . .
H17 H -0.1143 0.4563 0.7377 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0220(4) 0.39388(15) 0.7243(2) 0.0238(8) Uani 1 1 d . . . . .
H16 H 0.0629 0.3962 0.7689 0.029 Uiso 1 1 calc R U . . .
C21 C -0.2633(4) 0.46443(18) 0.6207(3) 0.0363(10) Uani 1 1 d . . . . .
H21A H -0.3498 0.4462 0.6314 0.054 Uiso 1 1 calc R U . . .
H21B H -0.2606 0.4722 0.5713 0.054 Uiso 1 1 calc R U . . .
H21C H -0.2558 0.4992 0.6464 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0087(4) 0.21586(17) 0.6458(2) 0.0256(8) Uani 1 1 d . . . . .
H1A H -0.0631 0.2403 0.6274 0.038 Uiso 1 1 calc R U . . .
H1B H -0.0321 0.1811 0.6611 0.038 Uiso 1 1 calc R U . . .
H1C H 0.0750 0.2082 0.6099 0.038 Uiso 1 1 calc R U . . .
C2 C -0.0316(4) 0.26243(16) 0.7870(2) 0.0218(8) Uani 1 1 d . . . . .
H2A H 0.0156 0.2727 0.8301 0.033 Uiso 1 1 calc R U . . .
H2B H -0.0851 0.2287 0.7942 0.033 Uiso 1 1 calc R U . . .
H2C H -0.0928 0.2925 0.7726 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2276(3) 0.20870(12) 0.75595(15) 0.0174(6) Uani 1 1 d . . . . .
N1 N 0.1698(3) 0.31364(12) 0.69724(15) 0.0172(6) Uani 1 1 d . . . . .
Si Si 0.09620(10) 0.24988(4) 0.71932(5) 0.01728(19) Uani 1 1 d . . . . .
P2 P 0.38063(9) 0.19572(4) 0.71971(5) 0.01679(18) Uani 1 1 d . . . . .
P1 P 0.33720(9) 0.32930(4) 0.69733(5) 0.01645(18) Uani 1 1 d . . . . .
Cl2 Cl 0.59116(9) 0.18650(4) 0.59433(5) 0.0267(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30007(9) 0.25722(4) 0.55196(5) 0.02330(18) Uani 1 1 d . . . . .
Ir Ir 0.46487(2) 0.26243(2) 0.64797(2) 0.01664(5) 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
Cl3A C44A Cl4A 119.1(8) . . ?
Cl3A C44A H44A 107.5 . . ?
Cl4A C44A H44A 107.5 . . ?
Cl3A C44A H44B 107.5 . . ?
Cl4A C44A H44B 107.5 . . ?
H44A C44A H44B 107.0 . . ?
Cl3B C44B Cl4B 106.6(6) . . ?
Cl3B C44B H44C 110.4 . . ?
Cl4B C44B H44C 110.4 . . ?
Cl3B C44B H44D 110.4 . . ?
Cl4B C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?
Cl3C C44C Cl4C 121.7(14) . . ?
Cl3C C44C H44E 106.9 . . ?
Cl4C C44C H44E 106.9 . . ?
Cl3C C44C H44F 106.9 . . ?
Cl4C C44C H44F 106.9 . . ?
H44E C44C H44F 106.7 . . ?
Cl6A C45A Cl5A 103.7(9) . . ?
Cl6A C45A H45A 111.0 . . ?
Cl5A C45A H45A 111.0 . . ?
Cl6A C45A H45B 111.0 . . ?
Cl5A C45A H45B 111.0 . . ?
H45A C45A H45B 109.0 . . ?
Cl6B C45B Cl5B 129.6(12) . . ?
Cl6B C45B H45C 104.9 . . ?
Cl5B C45B H45C 104.9 . . ?
Cl6B C45B H45D 104.9 . . ?
Cl5B C45B H45D 104.9 . . ?
H45C C45B H45D 105.8 . . ?
Cl6C C45C Cl5C 99.3(11) . . ?
Cl6C C45C H45E 111.9 . . ?
Cl5C C45C H45E 111.9 . . ?
Cl6C C45C H45F 111.9 . . ?
Cl5C C45C H45F 111.9 . . ?
H45E C45C H45F 109.6 . . ?
C42 C43 Ir 68.4(2) . . ?
C42 C43 H43A 116.8 . . ?
Ir C43 H43A 116.8 . . ?
C42 C43 H43B 116.8 . . ?
Ir C43 H43B 116.8 . . ?
H43A C43 H43B 113.8 . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 Ir 75.4(2) . . ?
C41 C42 Ir 68.7(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
Ir C42 H42 118.7 . . ?
C42 C41 Ir 72.4(2) . . ?
C42 C41 H41A 116.3 . . ?
Ir C41 H41A 116.3 . . ?
C42 C41 H41B 116.3 . . ?
Ir C41 H41B 116.3 . . ?
H41A C41 H41B 113.3 . . ?
C29 C28 C33 119.0(3) . . ?
C29 C28 P2 120.6(3) . . ?
C33 C28 P2 119.9(3) . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C22 C23 119.0(4) . . ?
C27 C22 P2 122.8(3) . . ?
C23 C22 P2 117.6(3) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C10 C9 C14 117.2(3) . . ?
C10 C9 P1 120.0(3) . . ?
C14 C9 P1 122.8(3) . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C8 C3 C4 119.2(4) . . ?
C8 C3 P1 121.8(3) . . ?
C4 C3 P1 119.0(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 N2 120.2(3) . . ?
C35 C34 N2 120.6(3) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.1(3) . . ?
C36 C37 C40 121.0(4) . . ?
C38 C37 C40 120.9(4) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C34 C39 C38 120.1(4) . . ?
C34 C39 H39 120.0 . . ?
C38 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 . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 N1 119.0(3) . . ?
C16 C15 N1 121.4(3) . . ?
C15 C20 C19 120.1(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C18 C19 118.2(4) . . ?
C17 C18 C21 121.5(4) . . ?
C19 C18 C21 120.3(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
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 . . ?
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 . . ?
C34 N2 P2 118.1(2) . . ?
C34 N2 Si 110.7(2) . . ?
P2 N2 Si 125.34(17) . . ?
C15 N1 P1 120.6(2) . . ?
C15 N1 Si 112.5(2) . . ?
P1 N1 Si 126.94(18) . . ?
N1 Si N2 107.12(14) . . ?
N1 Si C1 112.79(16) . . ?
N2 Si C1 112.62(17) . . ?
N1 Si C2 108.34(16) . . ?
N2 Si C2 107.50(16) . . ?
C1 Si C2 108.27(18) . . ?
N2 P2 C28 105.35(16) . . ?
N2 P2 C22 103.74(16) . . ?
C28 P2 C22 103.82(17) . . ?
N2 P2 Ir 116.91(11) . . ?
C28 P2 Ir 108.79(12) . . ?
C22 P2 Ir 116.90(12) . . ?
N1 P1 C3 104.70(16) . . ?
N1 P1 C9 104.92(16) . . ?
C3 P1 C9 103.06(17) . . ?
N1 P1 Ir 112.56(11) . . ?
C3 P1 Ir 113.72(13) . . ?
C9 P1 Ir 116.65(12) . . ?
C41 Ir C42 38.86(14) . . ?
C41 Ir P1 98.50(11) . . ?
C42 Ir P1 85.57(11) . . ?
C41 Ir C43 67.91(14) . . ?
C42 Ir C43 36.16(14) . . ?
P1 Ir C43 102.12(11) . . ?
C41 Ir P2 96.52(10) . . ?
C42 Ir P2 133.69(10) . . ?
P1 Ir P2 92.08(3) . . ?
C43 Ir P2 160.13(11) . . ?
C41 Ir Cl1 160.35(10) . . ?
C42 Ir Cl1 125.33(10) . . ?
P1 Ir Cl1 89.97(3) . . ?
C43 Ir Cl1 93.04(10) . . ?
P2 Ir Cl1 100.88(3) . . ?
C41 Ir Cl2 84.18(11) . . ?
C42 Ir Cl2 97.80(11) . . ?
P1 Ir Cl2 176.63(3) . . ?
C43 Ir Cl2 80.76(11) . . ?
P2 Ir Cl2 85.57(3) . . ?
Cl1 Ir Cl2 88.10(3) . . ?
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
C44A Cl3A 1.725(11) . ?
C44A Cl4A 1.738(11) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44B Cl3B 1.749(10) . ?
C44B Cl4B 1.801(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44C Cl3C 1.740(14) . ?
C44C Cl4C 1.743(14) . ?
C44C H44E 0.9900 . ?
C44C H44F 0.9900 . ?
C45A Cl6A 1.718(13) . ?
C45A Cl5A 1.771(13) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45B Cl6B 1.614(12) . ?
C45B Cl5B 1.684(12) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45C Cl6C 1.773(16) . ?
C45C Cl5C 1.835(16) . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C43 C42 1.388(6) . ?
C43 Ir 2.277(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 C41 1.440(5) . ?
C42 Ir 2.188(4) . ?
C42 H42 1.0000 . ?
C41 Ir 2.138(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C28 C29 1.397(5) . ?
C28 C33 1.399(5) . ?
C28 P2 1.823(4) . ?
C33 C32 1.385(6) . ?
C33 H33 0.9500 . ?
C32 C31 1.388(6) . ?
C32 H32 0.9500 . ?
C31 C30 1.381(6) . ?
C31 H31 0.9500 . ?
C30 C29 1.390(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C22 C27 1.392(5) . ?
C22 C23 1.399(6) . ?
C22 P2 1.830(4) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.403(5) . ?
C9 P1 1.838(4) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C3 C8 1.390(6) . ?
C3 C4 1.398(6) . ?
C3 P1 1.831(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C34 C39 1.385(5) . ?
C34 C35 1.392(5) . ?
C34 N2 1.461(4) . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 C40 1.500(5) . ?
C38 C39 1.390(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C15 C20 1.384(5) . ?
C15 C16 1.391(5) . ?
C15 N1 1.455(4) . ?
C20 C19 1.386(5) . ?
C20 H20 0.9500 . ?
C19 C18 1.391(6) . ?
C19 H19 0.9500 . ?
C18 C17 1.388(6) . ?
C18 C21 1.513(5) . ?
C17 C16 1.392(5) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 Si 1.846(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si 1.859(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 P2 1.697(3) . ?
N2 Si 1.765(3) . ?
N1 P1 1.681(3) . ?
N1 Si 1.758(3) . ?
P2 Ir 2.2959(9) . ?
P1 Ir 2.2676(9) . ?
Cl2 Ir 2.4566(9) . ?
Cl1 Ir 2.4469(9) . ?
