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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/7/71/39/7713909.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_7713909
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
'C80 H78 I3 Ir2 N4 P4 Si2, C H2 Cl2, C6 H14, P F6'
_chemical_formula_sum            'C87 H94 Cl2 F6 I3 Ir2 N4 P5 Si2'
_chemical_formula_weight         2356.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 104.342(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.602(9)
_cell_length_b                   18.519(8)
_cell_length_c                   22.985(10)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.214
_cell_measurement_theta_min      2.227
_cell_volume                     8909(7)
_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 1.000
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.158
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  0.3444
_exptl_absorpt_correction_T_min  0.2500
_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    1.757
_exptl_crystal_description       prism
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         15721
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+23.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12764
_reflns_number_total             15721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02361c3.cif
_cod_data_source_block           7aPF6_vpx166d
_cod_original_cell_volume        8908(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713909
_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+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_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 0.2075(2) 0.0738(3) 0.0268(2) 0.0192(11) Uani 1 1 d . . . . .
H1A H 0.2072 0.0417 0.0612 0.023 Uiso 1 1 calc R U . . .
H1B H 0.1896 0.0476 -0.0112 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3555(2) 0.0467(3) 0.0268(2) 0.0258(12) Uani 1 1 d . . . . .
H2A H 0.3439 0.0182 -0.0103 0.039 Uiso 1 1 calc R U . . .
H2B H 0.3642 0.0143 0.0615 0.039 Uiso 1 1 calc R U . . .
H2C H 0.3938 0.0754 0.0272 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2373(2) 0.1709(3) 0.1846(2) 0.0185(11) Uani 1 1 d . . . . .
C4 C 0.2254(2) 0.0975(3) 0.1924(2) 0.0228(12) Uani 1 1 d . . . . .
H4 H 0.2190 0.0656 0.1591 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2228(2) 0.0709(3) 0.2486(2) 0.0266(13) Uani 1 1 d . . . . .
H5 H 0.2142 0.0213 0.2535 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2330(3) 0.1179(3) 0.2974(2) 0.0298(14) Uani 1 1 d . . . . .
H6 H 0.2311 0.1004 0.3358 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2458(3) 0.1898(3) 0.2901(2) 0.0286(13) Uani 1 1 d . . . . .
H7 H 0.2530 0.2214 0.3236 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2482(2) 0.2164(3) 0.2343(2) 0.0225(12) Uani 1 1 d . . . . .
H8 H 0.2574 0.2660 0.2300 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2621(3) 0.2948(3) 0.1193(2) 0.0223(12) Uani 1 1 d . . . . .
C10 C 0.3154(3) 0.3225(3) 0.1030(2) 0.0218(12) Uani 1 1 d . . . . .
H10 H 0.3435 0.2907 0.0895 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3276(3) 0.3958(3) 0.1062(2) 0.0311(14) Uani 1 1 d . . . . .
H11 H 0.3636 0.4143 0.0943 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2879(3) 0.4419(3) 0.1265(2) 0.0344(15) Uani 1 1 d . . . . .
H12 H 0.2969 0.4922 0.1288 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2351(3) 0.4160(3) 0.1437(3) 0.0330(14) Uani 1 1 d . . . . .
H13 H 0.2083 0.4482 0.1586 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2215(3) 0.3428(3) 0.1392(2) 0.0244(12) Uani 1 1 d . . . . .
H14 H 0.1844 0.3251 0.1496 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3697(2) 0.1544(3) 0.1396(2) 0.0196(11) Uani 1 1 d . . . . .
C16 C 0.3806(3) 0.1213(3) 0.1955(2) 0.0266(13) Uani 1 1 d . . . . .
H16 H 0.3458 0.1017 0.2086 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4423(3) 0.1165(3) 0.2325(3) 0.0334(14) Uani 1 1 d . . . . .
H17 H 0.4487 0.0933 0.2703 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4942(3) 0.1445(3) 0.2155(3) 0.0308(14) Uani 1 1 d . . . . .
C19 C 0.4827(3) 0.1778(3) 0.1598(3) 0.0348(15) Uani 1 1 d . . . . .
H19 H 0.5176 0.1978 0.1469 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4217(3) 0.1826(3) 0.1223(3) 0.0284(13) Uani 1 1 d . . . . .
H20 H 0.4156 0.2055 0.0843 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5616(3) 0.1369(4) 0.2555(3) 0.0479(18) Uani 1 1 d . . . . .
H21A H 0.5608 0.1450 0.2974 0.072 Uiso 1 1 calc R U . . .
H21B H 0.5896 0.1727 0.2436 0.072 Uiso 1 1 calc R U . . .
H21C H 0.5777 0.0883 0.2511 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1589(3) 0.1668(3) -0.1169(2) 0.0228(12) Uani 1 1 d . . . . .
C23 C 0.1728(3) 0.0967(3) -0.1315(2) 0.0260(13) Uani 1 1 d . . . . .
H23 H 0.2077 0.0714 -0.1065 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1353(3) 0.0639(4) -0.1828(3) 0.0356(15) Uani 1 1 d . . . . .
H24 H 0.1447 0.0162 -0.1931 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0848(3) 0.1007(4) -0.2184(3) 0.0411(17) Uani 1 1 d . . . . .
H25 H 0.0593 0.0778 -0.2532 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0702(3) 0.1703(4) -0.2048(2) 0.0341(15) Uani 1 1 d . . . . .
H26 H 0.0351 0.1951 -0.2299 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1078(3) 0.2036(3) -0.1535(2) 0.0258(12) Uani 1 1 d . . . . .
H27 H 0.0984 0.2515 -0.1436 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2104(2) 0.3000(3) -0.0652(2) 0.0219(12) Uani 1 1 d . . . . .
C29 C 0.2096(3) 0.3572(3) -0.0262(2) 0.0243(12) Uani 1 1 d . . . . .
H29 H 0.1995 0.3485 0.0111 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2234(3) 0.4264(3) -0.0411(3) 0.0319(14) Uani 1 1 d . . . . .
H30 H 0.2232 0.4647 -0.0137 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2374(3) 0.4409(3) -0.0955(3) 0.0372(15) Uani 1 1 d . . . . .
H31 H 0.2467 0.4888 -0.1054 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2378(3) 0.3849(3) -0.1353(3) 0.0335(14) Uani 1 1 d . . . . .
H32 H 0.2475 0.3941 -0.1727 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2240(3) 0.3158(3) -0.1205(2) 0.0252(12) Uani 1 1 d . . . . .
H33 H 0.2237 0.2778 -0.1484 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3230(2) 0.1936(3) -0.0599(2) 0.0238(12) Uani 1 1 d . . . . .
C35 C 0.3315(3) 0.1565(3) -0.1096(2) 0.0310(14) Uani 1 1 d . . . . .
H35 H 0.3079 0.1137 -0.1228 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3752(3) 0.1826(4) -0.1399(3) 0.0391(16) Uani 1 1 d . . . . .
H36 H 0.3806 0.1571 -0.1742 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4111(3) 0.2440(3) -0.1223(3) 0.0328(14) Uani 1 1 d . . . . .
C38 C 0.4020(3) 0.2800(3) -0.0722(3) 0.0323(14) Uani 1 1 d . . . . .
H38 H 0.4262 0.3222 -0.0587 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3585(3) 0.2557(3) -0.0415(2) 0.0277(13) Uani 1 1 d . . . . .
H39 H 0.3528 0.2818 -0.0076 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4577(3) 0.2720(4) -0.1565(3) 0.0519(19) Uani 1 1 d . . . . .
H40A H 0.4665 0.2340 -0.1830 0.078 Uiso 1 1 calc R U . . .
H40B H 0.4976 0.2862 -0.1280 0.078 Uiso 1 1 calc R U . . .
H40C H 0.4392 0.3140 -0.1806 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0738(2) 0.0884(3) 0.0354(2) 0.0177(11) Uani 1 1 d . . . . .
H41A H -0.0776 0.0540 0.0017 0.021 Uiso 1 1 calc R U . . .
H41B H -0.0570 0.0629 0.0739 0.021 Uiso 1 1 calc R U . . .
C42 C -0.2242(2) 0.0899(3) 0.0427(2) 0.0225(12) Uani 1 1 d . . . . .
H42A H -0.2139 0.0593 0.0786 0.034 Uiso 1 1 calc R U . . .
H42B H -0.2426 0.0601 0.0074 0.034 Uiso 1 1 calc R U . . .
H42C H -0.2551 0.1269 0.0471 0.034 Uiso 1 1 calc R U . . .
C43 C -0.0111(3) 0.1951(3) 0.1753(2) 0.0251(12) Uani 1 1 d . . . . .
C44 C 0.0405(3) 0.2331(4) 0.2093(2) 0.0345(15) Uani 1 1 d . . . . .
H44 H 0.0503 0.2798 0.1969 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0779(3) 0.2026(5) 0.2614(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.1137 0.2284 0.2845 0.061 Uiso 1 1 calc R U . . .
C46 C 0.0635(3) 0.1351(5) 0.2802(3) 0.055(2) Uani 1 1 d . . . . .
H46 H 0.0889 0.1148 0.3162 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0124(3) 0.0977(4) 0.2467(3) 0.0440(18) Uani 1 1 d . . . . .
H47 H 0.0026 0.0513 0.2596 0.053 Uiso 1 1 calc R U . . .
C48 C -0.0251(3) 0.1270(3) 0.1942(2) 0.0308(14) Uani 1 1 d . . . . .
H48 H -0.0603 0.1005 0.1711 0.037 Uiso 1 1 calc R U . . .
C49 C -0.0587(2) 0.3256(3) 0.1153(2) 0.0233(12) Uani 1 1 d . . . . .
C50 C -0.0706(3) 0.3491(3) 0.1696(3) 0.0303(13) Uani 1 1 d . . . . .
H50 H -0.0723 0.3148 0.1999 0.036 Uiso 1 1 calc R U . . .
C51 C -0.0797(3) 0.4212(3) 0.1795(3) 0.0373(15) Uani 1 1 d . . . . .
H51 H -0.0878 0.4363 0.2164 0.045 Uiso 1 1 calc R U . . .
C52 C -0.0772(3) 0.4719(3) 0.1358(3) 0.0374(15) Uani 1 1 d . . . . .
H52 H -0.0838 0.5216 0.1425 0.045 Uiso 1 1 calc R U . . .
C53 C -0.0651(3) 0.4493(3) 0.0821(3) 0.0315(14) Uani 1 1 d . . . . .
H53 H -0.0632 0.4838 0.0520 0.038 Uiso 1 1 calc R U . . .
C54 C -0.0556(2) 0.3762(3) 0.0720(2) 0.0242(12) Uani 1 1 d . . . . .
H54 H -0.0470 0.3613 0.0353 0.029 Uiso 1 1 calc R U . . .
C55 C -0.1735(2) 0.2267(3) 0.1239(2) 0.0205(11) Uani 1 1 d . . . . .
C56 C -0.2143(3) 0.2821(3) 0.0996(2) 0.0295(13) Uani 1 1 d . . . . .
H56 H -0.2140 0.3011 0.0613 0.035 Uiso 1 1 calc R U . . .
C57 C -0.2558(3) 0.3103(4) 0.1314(3) 0.0364(15) Uani 1 1 d . . . . .
H57 H -0.2836 0.3486 0.1142 0.044 Uiso 1 1 calc R U . . .
C58 C -0.2579(3) 0.2841(3) 0.1873(3) 0.0343(14) Uani 1 1 d . . . . .
C59 C -0.2165(3) 0.2281(4) 0.2104(3) 0.0356(15) Uani 1 1 d . . . . .
H59 H -0.2168 0.2090 0.2487 0.043 Uiso 1 1 calc R U . . .
C60 C -0.1746(3) 0.1989(3) 0.1797(2) 0.0281(13) Uani 1 1 d . . . . .
H60 H -0.1471 0.1603 0.1967 0.034 Uiso 1 1 calc R U . . .
C61 C -0.3042(3) 0.3132(4) 0.2205(3) 0.0510(19) Uani 1 1 d . . . . .
H61A H -0.3356 0.2759 0.2228 0.076 Uiso 1 1 calc R U . . .
H61B H -0.3261 0.3554 0.1992 0.076 Uiso 1 1 calc R U . . .
H61C H -0.2810 0.3273 0.2611 0.076 Uiso 1 1 calc R U . . .
C62 C -0.0981(2) 0.1723(3) -0.1269(2) 0.0193(11) Uani 1 1 d . . . . .
C63 C -0.1063(2) 0.2147(3) -0.1783(2) 0.0202(11) Uani 1 1 d . . . . .
H63 H -0.1133 0.2652 -0.1761 0.024 Uiso 1 1 calc R U . . .
C64 C -0.1043(3) 0.1834(3) -0.2333(2) 0.0256(13) Uani 1 1 d . . . . .
H64 H -0.1094 0.2126 -0.2681 0.031 Uiso 1 1 calc R U . . .
C65 C -0.0948(2) 0.1097(3) -0.2369(2) 0.0231(12) Uani 1 1 d . . . . .
H65 H -0.0931 0.0884 -0.2741 0.028 Uiso 1 1 calc R U . . .
C66 C -0.0878(2) 0.0675(3) -0.1865(2) 0.0219(12) Uani 1 1 d . . . . .
H66 H -0.0817 0.0169 -0.1892 0.026 Uiso 1 1 calc R U . . .
C67 C -0.0895(2) 0.0977(3) -0.1320(2) 0.0188(11) Uani 1 1 d . . . . .
H67 H -0.0847 0.0678 -0.0976 0.023 Uiso 1 1 calc R U . . .
C68 C -0.1110(2) 0.3061(3) -0.0681(2) 0.0198(11) Uani 1 1 d . . . . .
C69 C -0.0637(3) 0.3441(3) -0.0870(2) 0.0227(12) Uani 1 1 d . . . . .
H69 H -0.0293 0.3186 -0.0965 0.027 Uiso 1 1 calc R U . . .
C70 C -0.0664(3) 0.4183(3) -0.0919(2) 0.0289(13) Uani 1 1 d . . . . .
H70 H -0.0337 0.4439 -0.1043 0.035 Uiso 1 1 calc R U . . .
C71 C -0.1169(3) 0.4555(3) -0.0787(3) 0.0346(15) Uani 1 1 d . . . . .
H71 H -0.1187 0.5066 -0.0818 0.042 Uiso 1 1 calc R U . . .
C72 C -0.1644(3) 0.4187(3) -0.0610(2) 0.0308(14) Uani 1 1 d . . . . .
H72 H -0.1991 0.4444 -0.0524 0.037 Uiso 1 1 calc R U . . .
C73 C -0.1617(3) 0.3440(3) -0.0557(2) 0.0221(12) Uani 1 1 d . . . . .
H73 H -0.1946 0.3187 -0.0435 0.027 Uiso 1 1 calc R U . . .
C74 C -0.2285(2) 0.1642(3) -0.0794(2) 0.0202(11) Uani 1 1 d . . . . .
C75 C -0.2378(3) 0.1084(3) -0.1210(2) 0.0258(12) Uani 1 1 d . . . . .
H75 H -0.2021 0.0819 -0.1268 0.031 Uiso 1 1 calc R U . . .
C76 C -0.2991(3) 0.0910(3) -0.1545(3) 0.0319(14) Uani 1 1 d . . . . .
H76 H -0.3044 0.0532 -0.1833 0.038 Uiso 1 1 calc R U . . .
C77 C -0.3528(3) 0.1278(3) -0.1469(3) 0.0306(13) Uani 1 1 d . . . . .
C78 C -0.3428(3) 0.1841(3) -0.1061(3) 0.0300(13) Uani 1 1 d . . . . .
H78 H -0.3784 0.2110 -0.1008 0.036 Uiso 1 1 calc R U . . .
C79 C -0.2819(2) 0.2024(3) -0.0728(2) 0.0241(12) Uani 1 1 d . . . . .
H79 H -0.2767 0.2414 -0.0452 0.029 Uiso 1 1 calc R U . . .
C80 C -0.4192(3) 0.1051(4) -0.1814(3) 0.0433(17) Uani 1 1 d . . . . .
H80A H -0.4489 0.1454 -0.1826 0.065 Uiso 1 1 calc R U . . .
H80B H -0.4331 0.0637 -0.1613 0.065 Uiso 1 1 calc R U . . .
H80C H -0.4184 0.0917 -0.2224 0.065 Uiso 1 1 calc R U . . .
C81 C 0.4742(6) 0.5429(7) 0.9105(5) 0.132(5) Uani 1 1 d . . . . .
H81A H 0.4581 0.5529 0.9465 0.158 Uiso 1 1 calc R U . . .
H81B H 0.5128 0.5123 0.9233 0.158 Uiso 1 1 calc R U . . .
C82 C 0.5317(5) 0.1422(6) 0.9934(5) 0.095(3) Uiso 1 1 d D . . . .
H82A H 0.4916 0.1271 0.9656 0.143 Uiso 1 1 calc R U . . .
H82B H 0.5264 0.1906 1.0087 0.143 Uiso 1 1 calc R U . . .
H82C H 0.5659 0.1431 0.9723 0.143 Uiso 1 1 calc R U . . .
C83 C 0.5499(7) 0.0863(9) 1.0485(7) 0.182(7) Uiso 1 1 d D . . . .
H83A H 0.5547 0.0373 1.0331 0.219 Uiso 1 1 calc R U . . .
H83B H 0.5151 0.0849 1.0696 0.219 Uiso 1 1 calc R U . . .
C84 C 0.6199(6) 0.1118(7) 1.0979(6) 0.140(5) Uiso 1 1 d D . . . .
H84A H 0.6158 0.1570 1.1195 0.168 Uiso 1 1 calc R U . . .
H84B H 0.6562 0.1152 1.0788 0.168 Uiso 1 1 calc R U . . .
C85 C 0.6233(6) 0.0342(7) 1.1429(6) 0.136(5) Uiso 1 1 d D . . . .
H85A H 0.5900 0.0344 1.1659 0.163 Uiso 1 1 calc R U . . .
H85B H 0.6204 -0.0110 1.1194 0.163 Uiso 1 1 calc R U . . .
C86 C 0.6956(7) 0.0475(9) 1.1864(7) 0.178(7) Uiso 1 1 d D . . . .
H86A H 0.7280 0.0438 1.1628 0.214 Uiso 1 1 calc R U . . .
H86B H 0.6986 0.0961 1.2050 0.214 Uiso 1 1 calc R U . . .
C87 C 0.7063(7) -0.0108(8) 1.2345(6) 0.157(6) Uiso 1 1 d D . . . .
H87A H 0.7489 -0.0050 1.2616 0.235 Uiso 1 1 calc R U . . .
H87B H 0.6739 -0.0065 1.2575 0.235 Uiso 1 1 calc R U . . .
H87C H 0.7031 -0.0585 1.2155 0.235 Uiso 1 1 calc R U . . .
N1 N 0.3068(2) 0.1555(2) 0.09857(18) 0.0190(9) Uani 1 1 d . . . . .
N2 N 0.2753(2) 0.1700(2) -0.02913(18) 0.0196(9) Uani 1 1 d . . . . .
N3 N -0.12983(19) 0.1978(2) 0.09087(18) 0.0198(9) Uani 1 1 d . . . . .
N4 N -0.1670(2) 0.1765(2) -0.03788(18) 0.0193(9) Uani 1 1 d . . . . .
P1 P 0.24237(6) 0.20001(7) 0.10998(6) 0.0171(3) Uani 1 1 d . . . . .
P2 P 0.20158(6) 0.20652(7) -0.04486(6) 0.0180(3) Uani 1 1 d . . . . .
P3 P -0.05475(6) 0.22865(7) 0.10183(6) 0.0182(3) Uani 1 1 d . . . . .
P4 P -0.10038(6) 0.21000(7) -0.05346(6) 0.0161(3) Uani 1 1 d . . . . .
Cl1 Cl 0.49555(15) 0.62419(19) 0.88266(13) 0.1124(10) Uani 1 1 d . . . . .
Cl2 Cl 0.4144(2) 0.49391(19) 0.85705(16) 0.1365(13) Uani 1 1 d . . . . .
I1 I 0.08643(2) 0.11974(2) 0.10567(2) 0.01860(8) Uani 1 1 d . . . . .
I2 I 0.07507(2) 0.28904(2) 0.02814(2) 0.01875(8) Uani 1 1 d . . . . .
I3 I 0.05024(2) 0.11847(2) -0.04776(2) 0.01763(8) Uani 1 1 d . . . . .
Ir1 Ir 0.15686(2) 0.17167(2) 0.03123(2) 0.01526(5) Uani 1 1 d . . . . .
Ir2 Ir -0.01602(2) 0.18016(2) 0.02633(2) 0.01494(5) Uani 1 1 d . . . . .
Si1 Si 0.28838(7) 0.10812(8) 0.03031(6) 0.0183(3) Uani 1 1 d . . . . .
Si2 Si -0.15027(7) 0.13405(8) 0.03299(6) 0.0171(3) 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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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
Si1 C1 Ir1 101.4(2) . . ?
Si1 C1 H1A 111.5 . . ?
Ir1 C1 H1A 111.5 . . ?
Si1 C1 H1B 111.5 . . ?
Ir1 C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
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 . . ?
C8 C3 C4 118.7(5) . . ?
C8 C3 P1 123.8(4) . . ?
C4 C3 P1 117.4(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C10 C9 C14 118.6(5) . . ?
C10 C9 P1 120.8(4) . . ?
C14 C9 P1 120.4(4) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 117.9(5) . . ?
C20 C15 N1 120.3(5) . . ?
C16 C15 N1 121.7(5) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.2(5) . . ?
C17 C18 C21 121.2(5) . . ?
C19 C18 C21 121.6(6) . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C19 120.8(5) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
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 120.0(5) . . ?
C27 C22 P2 119.6(4) . . ?
C23 C22 P2 120.0(4) . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 120.1(6) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C33 117.6(5) . . ?
C29 C28 P2 122.8(4) . . ?
C33 C28 P2 119.4(4) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 121.7(5) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C35 C34 C39 119.1(5) . . ?
C35 C34 N2 120.5(5) . . ?
C39 C34 N2 120.4(5) . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 122.7(6) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 117.2(5) . . ?
C36 C37 C40 121.8(6) . . ?
C38 C37 C40 121.0(6) . . ?
C39 C38 C37 121.4(6) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
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 . . ?
Si2 C41 Ir2 99.9(2) . . ?
Si2 C41 H41A 111.8 . . ?
Ir2 C41 H41A 111.8 . . ?
Si2 C41 H41B 111.8 . . ?
Ir2 C41 H41B 111.8 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 119.4(5) . . ?
C44 C43 P3 120.5(5) . . ?
C48 C43 P3 119.7(4) . . ?
C43 C44 C45 119.7(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.5(7) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.1(6) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 118.8(5) . . ?
C54 C49 P3 122.2(4) . . ?
C50 C49 P3 118.8(4) . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.3(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 120.5(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.2(5) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C60 119.7(5) . . ?
C56 C55 N3 119.6(4) . . ?
C60 C55 N3 120.7(5) . . ?
C55 C56 C57 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 122.0(6) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C58 C59 116.8(5) . . ?
C57 C58 C61 121.6(6) . . ?
C59 C58 C61 121.5(5) . . ?
C58 C59 C60 122.5(5) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
C55 C60 C59 119.2(5) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 118.5(5) . . ?
C63 C62 P4 122.6(4) . . ?
C67 C62 P4 118.9(4) . . ?
C62 C63 C64 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 120.0(5) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.7(5) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.9(5) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 120.5(5) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C73 C68 C69 119.0(5) . . ?
C73 C68 P4 121.8(4) . . ?
C69 C68 P4 118.9(4) . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.8(5) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.3(5) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 120.1(5) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C68 C73 C72 120.2(5) . . ?
C68 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C79 118.0(5) . . ?
C75 C74 N4 121.6(5) . . ?
C79 C74 N4 119.8(5) . . ?
C74 C75 C76 120.5(5) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 121.6(5) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C78 C77 C76 117.4(5) . . ?
C78 C77 C80 122.1(5) . . ?
C76 C77 C80 120.5(5) . . ?
C77 C78 C79 121.7(5) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C74 120.8(5) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl1 C81 Cl2 113.3(6) . . ?
Cl1 C81 H81A 108.9 . . ?
Cl2 C81 H81A 108.9 . . ?
Cl1 C81 H81B 108.9 . . ?
Cl2 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 C83 C84 110.3(11) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 C85 93.7(9) . . ?
C83 C84 H84A 113.0 . . ?
C85 C84 H84A 113.0 . . ?
C83 C84 H84B 113.0 . . ?
C85 C84 H84B 113.0 . . ?
H84A C84 H84B 110.4 . . ?
C86 C85 C84 97.4(10) . . ?
C86 C85 H85A 112.3 . . ?
C84 C85 H85A 112.3 . . ?
C86 C85 H85B 112.3 . . ?
C84 C85 H85B 112.3 . . ?
H85A C85 H85B 109.9 . . ?
C87 C86 C85 106.5(12) . . ?
C87 C86 H86A 110.4 . . ?
C85 C86 H86A 110.4 . . ?
C87 C86 H86B 110.4 . . ?
C85 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C15 N1 P1 125.5(3) . . ?
C15 N1 Si1 122.9(3) . . ?
P1 N1 Si1 111.6(2) . . ?
C34 N2 P2 121.3(3) . . ?
C34 N2 Si1 125.4(3) . . ?
P2 N2 Si1 113.1(2) . . ?
C55 N3 P3 121.7(3) . . ?
C55 N3 Si2 124.8(3) . . ?
P3 N3 Si2 113.3(2) . . ?
C74 N4 P4 127.6(3) . . ?
C74 N4 Si2 118.8(3) . . ?
P4 N4 Si2 111.7(2) . . ?
N1 P1 C9 108.2(2) . . ?
N1 P1 C3 104.2(2) . . ?
C9 P1 C3 104.0(2) . . ?
N1 P1 Ir1 107.31(15) . . ?
C9 P1 Ir1 115.77(17) . . ?
C3 P1 Ir1 116.61(17) . . ?
N2 P2 C28 106.5(2) . . ?
N2 P2 C22 105.6(2) . . ?
C28 P2 C22 102.2(2) . . ?
N2 P2 Ir1 106.12(15) . . ?
C28 P2 Ir1 123.81(18) . . ?
C22 P2 Ir1 111.26(17) . . ?
N3 P3 C43 106.4(2) . . ?
N3 P3 C49 106.0(2) . . ?
C43 P3 C49 102.3(2) . . ?
N3 P3 Ir2 105.89(15) . . ?
C43 P3 Ir2 111.43(17) . . ?
C49 P3 Ir2 123.74(18) . . ?
N4 P4 C68 109.0(2) . . ?
N4 P4 C62 105.9(2) . . ?
C68 P4 C62 103.5(2) . . ?
N4 P4 Ir2 106.89(15) . . ?
C68 P4 Ir2 114.86(16) . . ?
C62 P4 Ir2 116.32(17) . . ?
Ir1 I1 Ir2 85.56(3) . . ?
Ir1 I2 Ir2 83.00(4) . . ?
Ir2 I3 Ir1 85.45(3) . . ?
C1 Ir1 P2 83.37(13) . . ?
C1 Ir1 P1 84.85(14) . . ?
P2 Ir1 P1 97.36(6) . . ?
C1 Ir1 I1 95.91(13) . . ?
P2 Ir1 I1 169.60(3) . . ?
P1 Ir1 I1 92.90(5) . . ?
C1 Ir1 I3 91.13(14) . . ?
P2 Ir1 I3 92.27(5) . . ?
P1 Ir1 I3 169.05(3) . . ?
I1 Ir1 I3 77.36(3) . . ?
C1 Ir1 I2 171.80(14) . . ?
P2 Ir1 I2 98.35(4) . . ?
P1 Ir1 I2 102.82(4) . . ?
I1 Ir1 I2 80.95(3) . . ?
I3 Ir1 I2 80.80(3) . . ?
C1 Ir1 Ir2 123.98(14) . . ?
P2 Ir1 Ir2 125.20(4) . . ?
P1 Ir1 Ir2 128.25(4) . . ?
I1 Ir1 Ir2 47.261(16) . . ?
I3 Ir1 Ir2 47.19(2) . . ?
I2 Ir1 Ir2 48.728(17) . . ?
C41 Ir2 P3 84.66(13) . . ?
C41 Ir2 P4 84.44(14) . . ?
P3 Ir2 P4 98.25(6) . . ?
C41 Ir2 I3 97.82(13) . . ?
P3 Ir2 I3 169.52(3) . . ?
P4 Ir2 I3 92.14(5) . . ?
C41 Ir2 I1 90.30(14) . . ?
P3 Ir2 I1 92.42(5) . . ?
P4 Ir2 I1 167.59(3) . . ?
I3 Ir2 I1 77.42(3) . . ?
C41 Ir2 I2 170.84(14) . . ?
P3 Ir2 I2 95.35(4) . . ?
P4 Ir2 I2 104.59(4) . . ?
I3 Ir2 I2 80.57(3) . . ?
I1 Ir2 I2 80.54(3) . . ?
C41 Ir2 Ir1 124.58(13) . . ?
P3 Ir2 Ir1 123.21(4) . . ?
P4 Ir2 Ir1 128.63(4) . . ?
I3 Ir2 Ir1 47.352(15) . . ?
I1 Ir2 Ir1 47.18(2) . . ?
I2 Ir2 Ir1 48.27(2) . . ?
N2 Si1 N1 109.1(2) . . ?
N2 Si1 C1 102.9(2) . . ?
N1 Si1 C1 102.4(2) . . ?
N2 Si1 C2 110.1(2) . . ?
N1 Si1 C2 109.8(2) . . ?
C1 Si1 C2 121.9(2) . . ?
N3 Si2 N4 110.9(2) . . ?
N3 Si2 C41 103.4(2) . . ?
N4 Si2 C41 102.1(2) . . ?
N3 Si2 C42 105.6(2) . . ?
N4 Si2 C42 108.8(2) . . ?
C41 Si2 C42 125.8(2) . . ?
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 Si1 1.842(5) . ?
C1 Ir1 2.132(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si1 1.860(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.392(7) . ?
C3 C4 1.404(7) . ?
C3 P1 1.827(5) . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.395(7) . ?
C9 C14 1.403(7) . ?
C9 P1 1.806(5) . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.385(7) . ?
C15 C16 1.391(7) . ?
C15 N1 1.448(6) . ?
C16 C17 1.394(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(8) . ?
C18 C21 1.523(8) . ?
C19 C20 1.387(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.389(8) . ?
C22 C23 1.391(8) . ?
C22 P2 1.838(5) . ?
C23 C24 1.394(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(7) . ?
C28 C33 1.405(7) . ?
C28 P2 1.815(5) . ?
C29 C30 1.378(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.384(8) . ?
C34 C39 1.389(8) . ?
C34 N2 1.455(6) . ?
C35 C36 1.391(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(8) . ?
C37 C40 1.516(8) . ?
C38 C39 1.384(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si2 1.845(5) . ?
C41 Ir2 2.149(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Si2 1.856(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(8) . ?
C43 C48 1.392(8) . ?
C43 P3 1.826(5) . ?
C44 C45 1.389(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.380(8) . ?
C49 C50 1.404(7) . ?
C49 P3 1.828(5) . ?
C50 C51 1.377(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.378(8) . ?
C55 C60 1.387(7) . ?
C55 N3 1.452(6) . ?
C56 C57 1.391(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(9) . ?
C58 C61 1.500(8) . ?
C59 C60 1.387(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.392(7) . ?
C62 C67 1.402(7) . ?
C62 P4 1.839(5) . ?
C63 C64 1.402(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.388(7) . ?
C68 C69 1.396(7) . ?
C68 P4 1.815(5) . ?
C69 C70 1.379(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.374(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.389(8) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.389(7) . ?
C74 C79 1.394(7) . ?
C74 N4 1.449(6) . ?
C75 C76 1.396(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.382(8) . ?
C77 C80 1.516(8) . ?
C78 C79 1.389(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 Cl1 1.742(13) . ?
C81 Cl2 1.794(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.608(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.716(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.763(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.652(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.522(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
N1 P1 1.693(4) . ?
N1 Si1 1.756(4) . ?
N2 P2 1.685(4) . ?
N2 Si1 1.751(4) . ?
N3 P3 1.678(4) . ?
N3 Si2 1.752(4) . ?
N4 P4 1.684(4) . ?
N4 Si2 1.764(4) . ?
P1 Ir1 2.3037(15) . ?
P2 Ir1 2.2902(15) . ?
P3 Ir2 2.2886(14) . ?
P4 Ir2 2.3095(15) . ?
I1 Ir1 2.7308(8) . ?
I1 Ir2 2.7342(8) . ?
I2 Ir1 2.7909(9) . ?
I2 Ir2 2.8105(9) . ?
I3 Ir2 2.7316(8) . ?
I3 Ir1 2.7386(9) . ?
Ir1 Ir2 3.7116(16) . ?
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
C8 C3 C4 C5 1.7(7) . . . . ?
P1 C3 C4 C5 178.0(4) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C6 C7 C8 C3 0.4(8) . . . . ?
C4 C3 C8 C7 -1.5(7) . . . . ?
P1 C3 C8 C7 -177.6(4) . . . . ?
C14 C9 C10 C11 -0.1(7) . . . . ?
P1 C9 C10 C11 175.3(4) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C13 C14 C9 2.3(8) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
P1 C9 C14 C13 -177.0(4) . . . . ?
C20 C15 C16 C17 -0.3(8) . . . . ?
N1 C15 C16 C17 175.5(5) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C16 C17 C18 C21 -178.1(6) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C21 C18 C19 C20 177.7(6) . . . . ?
C16 C15 C20 C19 -0.1(8) . . . . ?
N1 C15 C20 C19 -176.0(5) . . . . ?
C18 C19 C20 C15 0.4(9) . . . . ?
C27 C22 C23 C24 0.0(8) . . . . ?
P2 C22 C23 C24 172.6(4) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C23 C22 C27 C26 0.2(8) . . . . ?
P2 C22 C27 C26 -172.3(4) . . . . ?
C25 C26 C27 C22 -0.2(8) . . . . ?
C33 C28 C29 C30 -1.6(8) . . . . ?
P2 C28 C29 C30 172.9(4) . . . . ?
C28 C29 C30 C31 0.9(9) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C32 C33 C28 -1.0(9) . . . . ?
C29 C28 C33 C32 1.7(8) . . . . ?
P2 C28 C33 C32 -173.0(4) . . . . ?
C39 C34 C35 C36 -0.4(8) . . . . ?
N2 C34 C35 C36 176.7(5) . . . . ?
C34 C35 C36 C37 0.6(10) . . . . ?
C35 C36 C37 C38 -0.2(9) . . . . ?
C35 C36 C37 C40 -179.2(6) . . . . ?
C36 C37 C38 C39 -0.5(9) . . . . ?
C40 C37 C38 C39 178.5(6) . . . . ?
C37 C38 C39 C34 0.7(9) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
N2 C34 C39 C38 -177.4(5) . . . . ?
C48 C43 C44 C45 0.4(8) . . . . ?
P3 C43 C44 C45 -172.2(4) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C44 C45 C46 C47 0.7(9) . . . . ?
C45 C46 C47 C48 -0.1(9) . . . . ?
C46 C47 C48 C43 -0.3(9) . . . . ?
C44 C43 C48 C47 0.1(8) . . . . ?
P3 C43 C48 C47 172.8(4) . . . . ?
C54 C49 C50 C51 0.8(8) . . . . ?
P3 C49 C50 C51 -174.1(5) . . . . ?
C49 C50 C51 C52 -0.1(9) . . . . ?
C50 C51 C52 C53 -0.4(9) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C50 C49 C54 C53 -1.0(8) . . . . ?
P3 C49 C54 C53 173.7(4) . . . . ?
C52 C53 C54 C49 0.5(8) . . . . ?
C60 C55 C56 C57 0.5(8) . . . . ?
N3 C55 C56 C57 -179.5(5) . . . . ?
C55 C56 C57 C58 -0.1(9) . . . . ?
C56 C57 C58 C59 -0.2(9) . . . . ?
C56 C57 C58 C61 -178.2(6) . . . . ?
C57 C58 C59 C60 0.0(9) . . . . ?
C61 C58 C59 C60 178.0(6) . . . . ?
C56 C55 C60 C59 -0.7(8) . . . . ?
N3 C55 C60 C59 179.4(5) . . . . ?
C58 C59 C60 C55 0.4(9) . . . . ?
C67 C62 C63 C64 -1.6(7) . . . . ?
P4 C62 C63 C64 -179.9(4) . . . . ?
C62 C63 C64 C65 0.7(8) . . . . ?
C63 C64 C65 C66 0.4(8) . . . . ?
C64 C65 C66 C67 -0.6(8) . . . . ?
C65 C66 C67 C62 -0.2(8) . . . . ?
C63 C62 C67 C66 1.3(7) . . . . ?
P4 C62 C67 C66 179.8(4) . . . . ?
C73 C68 C69 C70 1.5(7) . . . . ?
P4 C68 C69 C70 -172.5(4) . . . . ?
C68 C69 C70 C71 -0.8(8) . . . . ?
C69 C70 C71 C72 -0.3(8) . . . . ?
C70 C71 C72 C73 0.7(8) . . . . ?
C69 C68 C73 C72 -1.2(7) . . . . ?
P4 C68 C73 C72 172.7(4) . . . . ?
C71 C72 C73 C68 0.1(8) . . . . ?
C79 C74 C75 C76 -0.8(8) . . . . ?
N4 C74 C75 C76 170.8(5) . . . . ?
C74 C75 C76 C77 -0.9(9) . . . . ?
C75 C76 C77 C78 2.1(9) . . . . ?
C75 C76 C77 C80 -176.5(6) . . . . ?
C76 C77 C78 C79 -1.6(9) . . . . ?
C80 C77 C78 C79 177.0(5) . . . . ?
C77 C78 C79 C74 -0.1(8) . . . . ?
C75 C74 C79 C78 1.3(8) . . . . ?
N4 C74 C79 C78 -170.4(5) . . . . ?
C82 C83 C84 C85 -174.8(11) . . . . ?
C83 C84 C85 C86 171.7(11) . . . . ?
C84 C85 C86 C87 174.2(12) . . . . ?
C20 C15 N1 P1 -117.6(5) . . . . ?
C16 C15 N1 P1 66.7(6) . . . . ?
C20 C15 N1 Si1 63.6(6) . . . . ?
C16 C15 N1 Si1 -112.1(5) . . . . ?
C35 C34 N2 P2 -95.6(6) . . . . ?
C39 C34 N2 P2 81.5(6) . . . . ?
C35 C34 N2 Si1 89.7(6) . . . . ?
C39 C34 N2 Si1 -93.3(6) . . . . ?
C56 C55 N3 P3 93.4(5) . . . . ?
C60 C55 N3 P3 -86.6(6) . . . . ?
C56 C55 N3 Si2 -81.7(6) . . . . ?
C60 C55 N3 Si2 98.3(5) . . . . ?
C75 C74 N4 P4 72.1(6) . . . . ?
C79 C74 N4 P4 -116.5(5) . . . . ?
C75 C74 N4 Si2 -91.1(5) . . . . ?
C79 C74 N4 Si2 80.4(6) . . . . ?
C15 N1 P1 C9 58.8(5) . . . . ?
Si1 N1 P1 C9 -122.3(3) . . . . ?
C15 N1 P1 C3 -51.4(5) . . . . ?
Si1 N1 P1 C3 127.5(3) . . . . ?
C15 N1 P1 Ir1 -175.6(4) . . . . ?
Si1 N1 P1 Ir1 3.3(3) . . . . ?
C10 C9 P1 N1 15.1(5) . . . . ?
C14 C9 P1 N1 -169.5(4) . . . . ?
C10 C9 P1 C3 125.4(4) . . . . ?
C14 C9 P1 C3 -59.2(5) . . . . ?
C10 C9 P1 Ir1 -105.3(4) . . . . ?
C14 C9 P1 Ir1 70.1(4) . . . . ?
C8 C3 P1 N1 112.4(4) . . . . ?
C4 C3 P1 N1 -63.8(4) . . . . ?
C8 C3 P1 C9 -0.9(5) . . . . ?
C4 C3 P1 C9 -177.0(4) . . . . ?
C8 C3 P1 Ir1 -129.6(4) . . . . ?
C4 C3 P1 Ir1 54.2(4) . . . . ?
C34 N2 P2 C28 -32.2(4) . . . . ?
Si1 N2 P2 C28 143.2(3) . . . . ?
C34 N2 P2 C22 76.0(4) . . . . ?
Si1 N2 P2 C22 -108.7(3) . . . . ?
C34 N2 P2 Ir1 -165.8(4) . . . . ?
Si1 N2 P2 Ir1 9.5(3) . . . . ?
C29 C28 P2 N2 -102.6(5) . . . . ?
C33 C28 P2 N2 71.8(5) . . . . ?
C29 C28 P2 C22 146.9(4) . . . . ?
C33 C28 P2 C22 -38.7(5) . . . . ?
C29 C28 P2 Ir1 20.6(5) . . . . ?
C33 C28 P2 Ir1 -165.0(3) . . . . ?
C27 C22 P2 N2 -155.4(4) . . . . ?
C23 C22 P2 N2 32.0(5) . . . . ?
C27 C22 P2 C28 -44.1(5) . . . . ?
C23 C22 P2 C28 143.3(4) . . . . ?
C27 C22 P2 Ir1 89.9(4) . . . . ?
C23 C22 P2 Ir1 -82.7(4) . . . . ?
C55 N3 P3 C43 71.9(4) . . . . ?
Si2 N3 P3 C43 -112.5(3) . . . . ?
C55 N3 P3 C49 -36.4(4) . . . . ?
Si2 N3 P3 C49 139.2(3) . . . . ?
C55 N3 P3 Ir2 -169.4(3) . . . . ?
Si2 N3 P3 Ir2 6.2(3) . . . . ?
C44 C43 P3 N3 -151.7(4) . . . . ?
C48 C43 P3 N3 35.7(5) . . . . ?
C44 C43 P3 C49 -40.8(5) . . . . ?
C48 C43 P3 C49 146.7(4) . . . . ?
C44 C43 P3 Ir2 93.4(4) . . . . ?
C48 C43 P3 Ir2 -79.2(4) . . . . ?
C54 C49 P3 N3 -103.8(5) . . . . ?
C50 C49 P3 N3 70.9(5) . . . . ?
C54 C49 P3 C43 145.0(4) . . . . ?
C50 C49 P3 C43 -40.3(5) . . . . ?
C54 C49 P3 Ir2 18.5(5) . . . . ?
C50 C49 P3 Ir2 -166.8(3) . . . . ?
C74 N4 P4 C68 73.1(5) . . . . ?
Si2 N4 P4 C68 -122.8(2) . . . . ?
C74 N4 P4 C62 -37.6(5) . . . . ?
Si2 N4 P4 C62 126.5(3) . . . . ?
C74 N4 P4 Ir2 -162.3(4) . . . . ?
Si2 N4 P4 Ir2 1.9(3) . . . . ?
C73 C68 P4 N4 11.4(5) . . . . ?
C69 C68 P4 N4 -174.7(4) . . . . ?
C73 C68 P4 C62 123.8(4) . . . . ?
C69 C68 P4 C62 -62.4(4) . . . . ?
C73 C68 P4 Ir2 -108.4(4) . . . . ?
C69 C68 P4 Ir2 65.4(4) . . . . ?
C63 C62 P4 N4 112.1(4) . . . . ?
C67 C62 P4 N4 -66.3(4) . . . . ?
C63 C62 P4 C68 -2.4(5) . . . . ?
C67 C62 P4 C68 179.2(4) . . . . ?
C63 C62 P4 Ir2 -129.4(4) . . . . ?
C67 C62 P4 Ir2 52.3(4) . . . . ?
C34 N2 Si1 N1 94.7(4) . . . . ?
P2 N2 Si1 N1 -80.4(3) . . . . ?
C34 N2 Si1 C1 -157.1(4) . . . . ?
P2 N2 Si1 C1 27.7(3) . . . . ?
C34 N2 Si1 C2 -25.8(5) . . . . ?
P2 N2 Si1 C2 159.1(3) . . . . ?
C15 N1 Si1 N2 -110.9(4) . . . . ?
P1 N1 Si1 N2 70.2(3) . . . . ?
C15 N1 Si1 C1 140.5(4) . . . . ?
P1 N1 Si1 C1 -38.4(3) . . . . ?
C15 N1 Si1 C2 9.7(5) . . . . ?
P1 N1 Si1 C2 -169.2(2) . . . . ?
Ir1 C1 Si1 N2 -55.0(2) . . . . ?
Ir1 C1 Si1 N1 58.2(2) . . . . ?
Ir1 C1 Si1 C2 -178.8(2) . . . . ?
C55 N3 Si2 N4 97.9(4) . . . . ?
P3 N3 Si2 N4 -77.6(3) . . . . ?
C55 N3 Si2 C41 -153.4(4) . . . . ?
P3 N3 Si2 C41 31.1(3) . . . . ?
C55 N3 Si2 C42 -19.8(5) . . . . ?
P3 N3 Si2 C42 164.8(3) . . . . ?
C74 N4 Si2 N3 -123.6(4) . . . . ?
P4 N4 Si2 N3 70.7(3) . . . . ?
C74 N4 Si2 C41 126.9(4) . . . . ?
P4 N4 Si2 C41 -38.8(3) . . . . ?
C74 N4 Si2 C42 -7.9(4) . . . . ?
P4 N4 Si2 C42 -173.6(2) . . . . ?
Ir2 C41 Si2 N3 -55.5(2) . . . . ?
Ir2 C41 Si2 N4 59.6(2) . . . . ?
Ir2 C41 Si2 C42 -176.3(2) . . . . ?
