#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:50:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178794 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/48/4104822.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_4104822
loop_
_publ_author_name
'Elisa Calimano'
'T. Don Tilley'
_publ_section_title
;
 Synthesis and Structure of PNP-Supported Iridium Silyl and Silylene
 Complexes: Catalytic Hydrosilation of Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11161
_journal_page_last               11173
_journal_paper_doi               10.1021/ja903737j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C50 H67 Ir N P2 Si, 0.704(C8)'
_chemical_formula_sum            'C55.63 H67 Ir N P2 Si'
_chemical_formula_weight         1031.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.248(10)
_cell_length_b                   9.3164(19)
_cell_length_c                   26.135(5)
_cell_measurement_reflns_used    22647
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      36.915
_cell_measurement_theta_min      4.480
_cell_volume                     10472(5)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.631'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21819
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.668
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                5239
_reflns_number_total             7595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903737j_si_002.cif
_cod_data_source_block           ec13as
_cod_original_cell_volume        10472(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4104822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.117707(6) 0.40251(3) 0.440332(12) 0.02293(10) Uani 1 1 d .
Si1 Si 0.16728(5) 0.3474(2) 0.51513(9) 0.0249(5) Uani 1 1 d .
H2 H 0.1895(13) 0.305(6) 0.496(2) 0.022(17) Uiso 1 1 d .
H1 H 0.1612(15) 0.227(7) 0.540(3) 0.05(2) Uiso 1 1 d .
P1 P 0.12641(4) 0.4029(2) 0.36128(7) 0.0240(4) Uani 1 1 d .
P2 P 0.09296(4) 0.4021(2) 0.49546(8) 0.0290(5) Uani 1 1 d .
N1 N 0.07753(13) 0.3017(7) 0.3800(2) 0.0285(15) Uani 1 1 d .
C1 C 0.19610(15) 0.4604(7) 0.5813(3) 0.0189(17) Uani 1 1 d .
C2 C 0.20914(16) 0.5884(8) 0.5739(3) 0.0274(17) Uani 1 1 d .
C3 C 0.23075(18) 0.6671(8) 0.6217(3) 0.034(2) Uani 1 1 d .
H3A H 0.2385 0.7545 0.6151 0.041 Uiso 1 1 calc R
C4 C 0.24123(17) 0.6213(8) 0.6786(3) 0.036(2) Uani 1 1 d .
H4A H 0.2556 0.6773 0.7109 0.043 Uiso 1 1 calc R
C5 C 0.23035(17) 0.4924(9) 0.6872(3) 0.034(2) Uani 1 1 d .
H5A H 0.2382 0.4571 0.7260 0.040 Uiso 1 1 calc R
C6 C 0.20784(15) 0.4116(8) 0.6400(3) 0.0282(18) Uani 1 1 d .
C7 C 0.20206(16) 0.6444(7) 0.5137(3) 0.0254(19) Uani 1 1 d .
C8 C 0.18102(16) 0.7577(8) 0.4868(3) 0.0248(18) Uani 1 1 d .
C9 C 0.17634(17) 0.8096(8) 0.4328(3) 0.0311(19) Uani 1 1 d .
H9A H 0.1615 0.8838 0.4139 0.037 Uiso 1 1 calc R
C10 C 0.19227(18) 0.7576(8) 0.4061(3) 0.031(2) Uani 1 1 d .
C11 C 0.21396(18) 0.6493(8) 0.4348(3) 0.035(2) Uani 1 1 d .
H11A H 0.2256 0.6131 0.4175 0.042 Uiso 1 1 calc R
C12 C 0.21911(16) 0.5924(8) 0.4880(3) 0.0300(18) Uani 1 1 d .
C13 C 0.16325(18) 0.8262(9) 0.5144(3) 0.039(2) Uani 1 1 d .
H13A H 0.1761 0.9006 0.5422 0.059 Uiso 1 1 calc R
H13B H 0.1581 0.7527 0.5352 0.059 Uiso 1 1 calc R
H13C H 0.1441 0.8694 0.4838 0.059 Uiso 1 1 calc R
C14 C 0.1871(2) 0.8163(9) 0.3483(3) 0.047(2) Uani 1 1 d .
H14A H 0.1657 0.8511 0.3256 0.070 Uiso 1 1 calc R
H14B H 0.1907 0.7403 0.3264 0.070 Uiso 1 1 calc R
H14C H 0.2016 0.8957 0.3554 0.070 Uiso 1 1 calc R
C15 C 0.24394(17) 0.4766(8) 0.5166(3) 0.037(2) Uani 1 1 d .
H15A H 0.2409 0.4026 0.4877 0.055 Uiso 1 1 calc R
H15B H 0.2423 0.4332 0.5492 0.055 Uiso 1 1 calc R
H15C H 0.2646 0.5197 0.5315 0.055 Uiso 1 1 calc R
C16 C 0.19960(16) 0.2688(8) 0.6568(3) 0.0248(18) Uani 1 1 d .
C17 C 0.18192(17) 0.2642(8) 0.6849(3) 0.0272(19) Uani 1 1 d .
C18 C 0.17464(18) 0.1328(9) 0.7004(3) 0.040(2) Uani 1 1 d .
H18A H 0.1620 0.1308 0.7185 0.048 Uiso 1 1 calc R
C19 C 0.1854(2) 0.0047(9) 0.6900(3) 0.040(2) Uani 1 1 d .
C20 C 0.20411(18) 0.0107(9) 0.6645(3) 0.038(2) Uani 1 1 d .
H20A H 0.2122 -0.0763 0.6582 0.046 Uiso 1 1 calc R
C21 C 0.21174(17) 0.1406(8) 0.6472(3) 0.0279(19) Uani 1 1 d .
C22 C 0.17152(18) 0.4010(9) 0.7022(3) 0.042(2) Uani 1 1 d .
H22A H 0.1591 0.3762 0.7209 0.064 Uiso 1 1 calc R
H22B H 0.1590 0.4589 0.6671 0.064 Uiso 1 1 calc R
H22C H 0.1898 0.4561 0.7297 0.064 Uiso 1 1 calc R
C23 C 0.1776(2) -0.1367(9) 0.7090(4) 0.072(3) Uani 1 1 d .
H23A H 0.1637 -0.1187 0.7253 0.108 Uiso 1 1 calc R
H23B H 0.1968 -0.1819 0.7389 0.108 Uiso 1 1 calc R
H23C H 0.1673 -0.2007 0.6751 0.108 Uiso 1 1 calc R
C24 C 0.23256(18) 0.1366(9) 0.6209(4) 0.044(2) Uani 1 1 d .
H24A H 0.2356 0.2343 0.6107 0.066 Uiso 1 1 calc R
H24B H 0.2231 0.0773 0.5854 0.066 Uiso 1 1 calc R
H24C H 0.2527 0.0957 0.6491 0.066 Uiso 1 1 calc R
C25 C 0.10474(17) 0.2722(9) 0.5559(3) 0.037(2) Uani 1 1 d .
H25A H 0.1271 0.2911 0.5843 0.044 Uiso 1 1 calc R
C26 C 0.08713(19) 0.2795(10) 0.5906(3) 0.056(3) Uani 1 1 d .
H26A H 0.0955 0.2073 0.6218 0.084 Uiso 1 1 calc R
H26B H 0.0650 0.2606 0.5643 0.084 Uiso 1 1 calc R
H26C H 0.0896 0.3752 0.6079 0.084 Uiso 1 1 calc R
C27 C 0.10288(18) 0.1200(9) 0.5314(4) 0.053(3) Uani 1 1 d .
H27A H 0.1093 0.0498 0.5632 0.079 Uiso 1 1 calc R
H27B H 0.1167 0.1133 0.5144 0.079 Uiso 1 1 calc R
H27C H 0.0815 0.1000 0.5011 0.079 Uiso 1 1 calc R
C28 C 0.08779(17) 0.5773(9) 0.5232(3) 0.042(2) Uani 1 1 d .
H28A H 0.0706 0.5671 0.5328 0.051 Uiso 1 1 calc R
C29 C 0.0779(2) 0.6898(9) 0.4743(4) 0.055(3) Uani 1 1 d .
H29A H 0.0749 0.7827 0.4884 0.082 Uiso 1 1 calc R
H29B H 0.0584 0.6597 0.4402 0.082 Uiso 1 1 calc R
H29C H 0.0941 0.6987 0.4630 0.082 Uiso 1 1 calc R
C30 C 0.11679(19) 0.6274(10) 0.5784(3) 0.056(3) Uani 1 1 d .
H30A H 0.1125 0.7194 0.5913 0.085 Uiso 1 1 calc R
H30B H 0.1340 0.6390 0.5700 0.085 Uiso 1 1 calc R
H30C H 0.1225 0.5558 0.6095 0.085 Uiso 1 1 calc R
C31 C 0.05342(16) 0.3563(7) 0.4394(3) 0.0274(19) Uani 1 1 d .
C32 C 0.02708(16) 0.3750(9) 0.4463(3) 0.040(2) Uani 1 1 d .
H32A H 0.0297 0.4059 0.4830 0.048 Uiso 1 1 calc R
C33 C -0.00295(18) 0.3490(9) 0.4002(4) 0.040(2) Uani 1 1 d .
C34 C -0.00582(19) 0.3126(9) 0.3467(4) 0.044(2) Uani 1 1 d .
H34A H -0.0261 0.3017 0.3141 0.052 Uiso 1 1 calc R
C35 C 0.01962(17) 0.2911(8) 0.3386(3) 0.037(2) Uani 1 1 d .
H35A H 0.0165 0.2630 0.3012 0.044 Uiso 1 1 calc R
C36 C 0.05044(16) 0.3109(8) 0.3857(3) 0.0286(19) Uani 1 1 d .
C37 C -0.03124(18) 0.3769(10) 0.4077(4) 0.066(3) Uani 1 1 d .
H37A H -0.0244 0.4007 0.4487 0.100 Uiso 1 1 calc R
H37B H -0.0443 0.2907 0.3967 0.100 Uiso 1 1 calc R
H37C H -0.0432 0.4571 0.3826 0.100 Uiso 1 1 calc R
C38 C 0.09788(17) 0.2709(8) 0.3138(3) 0.0274(18) Uani 1 1 d .
C39 C 0.07677(17) 0.2267(8) 0.3328(3) 0.0266(18) Uani 1 1 d .
C40 C 0.05846(16) 0.1061(8) 0.3059(3) 0.0291(18) Uani 1 1 d .
H40A H 0.0447 0.0710 0.3189 0.035 Uiso 1 1 calc R
C41 C 0.06011(18) 0.0374(8) 0.2606(3) 0.040(2) Uani 1 1 d .
H41A H 0.0475 -0.0449 0.2436 0.048 Uiso 1 1 calc R
C42 C 0.07953(18) 0.0836(9) 0.2387(3) 0.039(2) Uani 1 1 d .
C43 C 0.09861(17) 0.2023(9) 0.2672(3) 0.033(2) Uani 1 1 d .
H43A H 0.1124 0.2367 0.2542 0.039 Uiso 1 1 calc R
C44 C 0.0814(2) 0.0085(10) 0.1895(4) 0.062(3) Uani 1 1 d .
H44A H 0.1009 0.0341 0.1904 0.093 Uiso 1 1 calc R
H44B H 0.0638 0.0380 0.1519 0.093 Uiso 1 1 calc R
H44C H 0.0806 -0.0956 0.1941 0.093 Uiso 1 1 calc R
C45 C 0.11650(17) 0.5755(8) 0.3202(3) 0.0309(19) Uani 1 1 d .
H45A H 0.1362 0.6313 0.3347 0.037 Uiso 1 1 calc R
C46 C 0.1025(2) 0.5602(9) 0.2535(3) 0.048(3) Uani 1 1 d .
H46A H 0.0981 0.6557 0.2355 0.072 Uiso 1 1 calc R
H46B H 0.0831 0.5052 0.2377 0.072 Uiso 1 1 calc R
H46C H 0.1172 0.5101 0.2448 0.072 Uiso 1 1 calc R
C47 C 0.0945(2) 0.6644(9) 0.3342(4) 0.058(3) Uani 1 1 d .
H47A H 0.0895 0.7552 0.3126 0.088 Uiso 1 1 calc R
H47B H 0.1046 0.6840 0.3763 0.088 Uiso 1 1 calc R
H47C H 0.0753 0.6103 0.3225 0.088 Uiso 1 1 calc R
C48 C 0.16468(16) 0.3445(8) 0.3704(3) 0.0262(19) Uani 1 1 d .
H48A H 0.1806 0.3924 0.4070 0.031 Uiso 1 1 calc R
C49 C 0.16936(17) 0.1845(8) 0.3830(3) 0.039(2) Uani 1 1 d .
H49A H 0.1896 0.1558 0.3879 0.059 Uiso 1 1 calc R
H49B H 0.1529 0.1313 0.3502 0.059 Uiso 1 1 calc R
H49C H 0.1686 0.1632 0.4189 0.059 Uiso 1 1 calc R
C50 C 0.17285(17) 0.3884(9) 0.3227(3) 0.040(2) Uani 1 1 d .
H50A H 0.1936 0.3520 0.3330 0.061 Uiso 1 1 calc R
H50B H 0.1727 0.4933 0.3198 0.061 Uiso 1 1 calc R
H50C H 0.1575 0.3479 0.2850 0.061 Uiso 1 1 calc R
C56 C 0.0055(6) 0.687(3) 0.1820(12) 0.166(4) Uiso 0.704(5) 1 d P
C55 C -0.0008(6) 0.763(3) 0.1571(12) 0.166(4) Uiso 0.704(5) 1 d P
C57 C -0.0103(6) 0.771(3) 0.2151(10) 0.166(4) Uiso 0.704(5) 1 d P
C52 C -0.0021(6) 0.898(3) 0.0511(12) 0.166(4) Uiso 0.704(5) 1 d P
C51 C -0.0071(6) 0.995(3) 0.0203(11) 0.166(4) Uiso 0.704(5) 1 d P
C53 C -0.0077(6) 0.884(3) 0.1170(11) 0.166(4) Uiso 0.704(5) 1 d P
C54 C 0.0042(6) 0.796(3) 0.0832(11) 0.166(4) Uiso 0.704(5) 1 d P
C58 C 0.0033(9) 0.634(2) 0.2394(15) 0.166(4) Uiso 0.704(5) 1 d P
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'
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
N1 Ir1 P2 82.75(16) . .
N1 Ir1 P1 81.01(16) . .
P2 Ir1 P1 161.73(6) . .
N1 Ir1 Si1 140.09(18) . .
P2 Ir1 Si1 97.64(7) . .
P1 Ir1 Si1 100.17(7) . .
C1 Si1 Ir1 130.3(2) . .
C1 Si1 H2 96(2) . .
Ir1 Si1 H2 115(2) . .
C1 Si1 H1 105(3) . .
Ir1 Si1 H1 101(3) . .
H2 Si1 H1 108(4) . .
C38 P1 C45 106.9(3) . .
C38 P1 C48 106.6(3) . .
C45 P1 C48 106.9(3) . .
C38 P1 Ir1 101.0(2) . .
C45 P1 Ir1 114.0(2) . .
C48 P1 Ir1 120.2(2) . .
C31 P2 C25 107.5(3) . .
C31 P2 C28 102.9(3) . .
C25 P2 C28 106.8(4) . .
C31 P2 Ir1 100.4(2) . .
C25 P2 Ir1 119.8(3) . .
C28 P2 Ir1 117.4(3) . .
C39 N1 C36 120.0(6) . .
C39 N1 Ir1 120.3(5) . .
C36 N1 Ir1 119.7(4) . .
C2 C1 C6 116.4(6) . .
C2 C1 Si1 121.5(5) . .
C6 C1 Si1 121.8(5) . .
C3 C2 C1 121.5(6) . .
C3 C2 C7 115.8(7) . .
C1 C2 C7 122.6(6) . .
C4 C3 C2 121.6(7) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C5 C4 C3 118.2(7) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
C4 C5 C6 121.7(7) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C5 C6 C1 120.4(7) . .
C5 C6 C16 114.9(6) . .
C1 C6 C16 124.5(6) . .
C12 C7 C8 119.4(7) . .
C12 C7 C2 119.3(6) . .
C8 C7 C2 121.0(6) . .
C9 C8 C7 118.8(7) . .
C9 C8 C13 119.0(7) . .
C7 C8 C13 122.2(6) . .
C10 C9 C8 122.6(7) . .
C10 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C9 C10 C11 117.5(7) . .
C9 C10 C14 121.6(8) . .
C11 C10 C14 120.9(7) . .
C12 C11 C10 122.3(7) . .
C12 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
C11 C12 C7 119.4(7) . .
C11 C12 C15 118.2(7) . .
C7 C12 C15 122.4(6) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 119.8(7) . .
C17 C16 C6 120.4(6) . .
C21 C16 C6 119.6(7) . .
C16 C17 C18 119.9(7) . .
C16 C17 C22 121.3(7) . .
C18 C17 C22 118.7(7) . .
C19 C18 C17 121.7(8) . .
C19 C18 H18A 119.2 . .
C17 C18 H18A 119.2 . .
C20 C19 C18 118.0(8) . .
C20 C19 C23 121.8(8) . .
C18 C19 C23 120.1(8) . .
C19 C20 C21 122.4(8) . .
C19 C20 H20A 118.8 . .
C21 C20 H20A 118.8 . .
C20 C21 C16 118.1(7) . .
C20 C21 C24 118.6(7) . .
C16 C21 C24 123.3(7) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C27 110.5(7) . .
C26 C25 P2 116.4(6) . .
C27 C25 P2 108.5(5) . .
C26 C25 H25A 107.0 . .
C27 C25 H25A 107.0 . .
P2 C25 H25A 107.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C28 C29 110.5(7) . .
C30 C28 P2 113.3(6) . .
C29 C28 P2 108.8(5) . .
C30 C28 H28A 108.0 . .
C29 C28 H28A 108.0 . .
P2 C28 H28A 108.0 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 120.8(7) . .
C36 C31 P2 115.1(5) . .
C32 C31 P2 123.9(6) . .
C33 C32 C31 121.5(7) . .
C33 C32 H32A 119.2 . .
C31 C32 H32A 119.2 . .
C34 C33 C32 117.3(7) . .
C34 C33 C37 121.7(7) . .
C32 C33 C37 120.6(7) . .
C33 C34 C35 122.6(8) . .
C33 C34 H34A 118.7 . .
C35 C34 H34A 118.7 . .
C34 C35 C36 120.7(7) . .
C34 C35 H35A 119.6 . .
C36 C35 H35A 119.6 . .
C31 C36 N1 118.6(6) . .
C31 C36 C35 116.8(7) . .
N1 C36 C35 124.2(6) . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 120.7(7) . .
C43 C38 P1 124.5(6) . .
C39 C38 P1 114.3(5) . .
C40 C39 N1 125.2(7) . .
C40 C39 C38 117.6(6) . .
N1 C39 C38 117.1(7) . .
C41 C40 C39 120.7(7) . .
C41 C40 H40A 119.7 . .
C39 C40 H40A 119.7 . .
C40 C41 C42 123.0(7) . .
C40 C41 H41A 118.5 . .
C42 C41 H41A 118.5 . .
C41 C42 C43 116.0(7) . .
C41 C42 C44 123.0(8) . .
C43 C42 C44 121.0(8) . .
C38 C43 C42 121.9(7) . .
C38 C43 H43A 119.0 . .
C42 C43 H43A 119.0 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C47 109.8(6) . .
C46 C45 P1 114.9(5) . .
C47 C45 P1 110.1(5) . .
C46 C45 H45A 107.2 . .
C47 C45 H45A 107.2 . .
P1 C45 H45A 107.2 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 C50 111.3(6) . .
C49 C48 P1 110.6(5) . .
C50 C48 P1 117.8(5) . .
C49 C48 H48A 105.3 . .
C50 C48 H48A 105.3 . .
P1 C48 H48A 105.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C55 C56 C57 85(3) . .
C55 C56 C58 138(4) . .
C57 C56 C58 52.4(15) . .
C56 C55 C53 174(4) . .
C56 C55 C57 64(3) . .
C53 C55 C57 121(2) . .
C58 C57 C57 66.1(17) . 6_556
C58 C57 C56 64.3(16) . .
C57 C57 C56 114(2) 6_556 .
C58 C57 C58 28(2) . 6_556
C57 C57 C58 52.3(13) 6_556 6_556
C56 C57 C58 92(2) . 6_556
C58 C57 C55 95(2) . .
C57 C57 C55 133(3) 6_556 .
C56 C57 C55 30.4(13) . .
C58 C57 C55 122(2) 6_556 .
C51 C52 C54 177(4) . .
C51 C52 C53 128(3) . .
C54 C52 C53 53.8(18) . .
C52 C51 C51 121(4) . 5_575
C55 C53 C54 89(2) . .
C55 C53 C52 129(2) . .
C54 C53 C52 39.8(13) . .
C52 C54 C53 86(2) . .
C58 C58 C57 93(3) 6_556 .
C58 C58 C56 155(5) 6_556 .
C57 C58 C56 63.2(17) . .
C58 C58 C57 60(3) 6_556 6_556
C57 C58 C57 61.6(19) . 6_556
C56 C58 C57 110.0(19) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.060(6) .
Ir1 P2 2.2961(19) .
Ir1 P1 2.3053(18) .
Ir1 Si1 2.323(2) .
Si1 C1 1.929(7) .
Si1 H2 1.46(6) .
Si1 H1 1.39(7) .
P1 C38 1.824(7) .
P1 C45 1.862(7) .
P1 C48 1.862(7) .
P2 C31 1.828(7) .
P2 C25 1.846(8) .
P2 C28 1.853(8) .
N1 C39 1.404(8) .
N1 C36 1.415(8) .
C1 C2 1.412(10) .
C1 C6 1.424(9) .
C2 C3 1.391(10) .
C2 C7 1.526(9) .
C3 C4 1.384(9) .
C3 H3A 0.9500 .
C4 C5 1.377(10) .
C4 H4A 0.9500 .
C5 C6 1.410(10) .
C5 H5A 0.9500 .
C6 C16 1.517(10) .
C7 C12 1.394(9) .
C7 C8 1.404(9) .
C8 C9 1.402(9) .
C8 C13 1.519(9) .
C9 C10 1.367(10) .
C9 H9A 0.9500 .
C10 C11 1.393(10) .
C10 C14 1.506(9) .
C11 C12 1.390(10) .
C11 H11A 0.9500 .
C12 C15 1.525(10) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.387(9) .
C16 C21 1.411(10) .
C17 C18 1.390(10) .
C17 C22 1.522(10) .
C18 C19 1.384(11) .
C18 H18A 0.9500 .
C19 C20 1.379(11) .
C19 C23 1.522(11) .
C20 C21 1.405(10) .
C20 H20A 0.9500 .
C21 C24 1.489(10) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.531(10) .
C25 C27 1.540(11) .
C25 H25A 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.527(10) .
C28 C29 1.538(11) .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.402(9) .
C31 C32 1.404(10) .
C32 C33 1.400(10) .
C32 H32A 0.9500 .
C33 C34 1.376(10) .
C33 C37 1.522(10) .
C34 C35 1.384(10) .
C34 H34A 0.9500 .
C35 C36 1.426(10) .
C35 H35A 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C43 1.391(9) .
C38 C39 1.414(9) .
C39 C40 1.397(10) .
C40 C41 1.383(10) .
C40 H40A 0.9500 .
C41 C42 1.400(11) .
C41 H41A 0.9500 .
C42 C43 1.407(10) .
C42 C44 1.506(10) .
C43 H43A 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.536(9) .
C45 C47 1.543(10) .
C45 H45A 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.520(10) .
C48 C50 1.539(9) .
C48 H48A 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C56 C55 0.91(3) .
C56 C57 1.62(3) .
C56 C58 1.63(3) .
C55 C53 1.46(3) .
C55 C57 1.79(3) .
C57 C58 1.44(3) .
C57 C57 1.60(4) 6_556
C57 C58 1.66(3) 6_556
C52 C51 1.15(3) .
C52 C54 1.20(3) .
C52 C53 1.88(4) .
C51 C51 1.53(4) 5_575
C53 C54 1.52(3) .
C58 C58 0.77(5) 6_556
C58 C57 1.66(3) 6_556
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_4
N1 Ir1 Si1 C1 -157.4(4) . .
P2 Ir1 Si1 C1 -69.6(3) . .
P1 Ir1 Si1 C1 114.5(3) . .
N1 Ir1 P1 C38 -15.9(3) . .
P2 Ir1 P1 C38 -43.4(4) . .
Si1 Ir1 P1 C38 123.6(2) . .
N1 Ir1 P1 C45 98.4(3) . .
P2 Ir1 P1 C45 70.9(4) . .
Si1 Ir1 P1 C45 -122.1(3) . .
N1 Ir1 P1 C48 -132.7(3) . .
P2 Ir1 P1 C48 -160.2(3) . .
Si1 Ir1 P1 C48 6.9(3) . .
N1 Ir1 P2 C31 -13.6(3) . .
P1 Ir1 P2 C31 13.7(4) . .
Si1 Ir1 P2 C31 -153.4(2) . .
N1 Ir1 P2 C25 103.6(4) . .
P1 Ir1 P2 C25 131.0(4) . .
Si1 Ir1 P2 C25 -36.1(3) . .
N1 Ir1 P2 C28 -124.2(3) . .
P1 Ir1 P2 C28 -96.9(4) . .
Si1 Ir1 P2 C28 96.0(3) . .
P2 Ir1 N1 C39 -163.2(5) . .
P1 Ir1 N1 C39 25.1(5) . .
Si1 Ir1 N1 C39 -70.0(6) . .
P2 Ir1 N1 C36 18.1(5) . .
P1 Ir1 N1 C36 -153.5(5) . .
Si1 Ir1 N1 C36 111.4(5) . .
Ir1 Si1 C1 C2 -64.6(7) . .
Ir1 Si1 C1 C6 122.2(5) . .
C6 C1 C2 C3 -4.2(10) . .
Si1 C1 C2 C3 -177.7(5) . .
C6 C1 C2 C7 172.1(6) . .
Si1 C1 C2 C7 -1.4(10) . .
C1 C2 C3 C4 2.1(12) . .
C7 C2 C3 C4 -174.4(7) . .
C2 C3 C4 C5 1.7(12) . .
C3 C4 C5 C6 -3.4(12) . .
C4 C5 C6 C1 1.3(11) . .
C4 C5 C6 C16 177.1(7) . .
C2 C1 C6 C5 2.5(10) . .
Si1 C1 C6 C5 176.0(5) . .
C2 C1 C6 C16 -172.9(6) . .
Si1 C1 C6 C16 0.7(10) . .
C3 C2 C7 C12 91.9(8) . .
C1 C2 C7 C12 -84.5(9) . .
C3 C2 C7 C8 -81.4(9) . .
C1 C2 C7 C8 102.2(8) . .
C12 C7 C8 C9 3.9(10) . .
C2 C7 C8 C9 177.2(6) . .
C12 C7 C8 C13 -175.9(7) . .
C2 C7 C8 C13 -2.6(10) . .
C7 C8 C9 C10 -2.3(11) . .
C13 C8 C9 C10 177.5(7) . .
C8 C9 C10 C11 -0.3(11) . .
C8 C9 C10 C14 -179.3(7) . .
C9 C10 C11 C12 1.4(11) . .
C14 C10 C11 C12 -179.6(7) . .
C10 C11 C12 C7 0.2(11) . .
C10 C11 C12 C15 -178.5(7) . .
C8 C7 C12 C11 -2.8(10) . .
C2 C7 C12 C11 -176.3(6) . .
C8 C7 C12 C15 175.8(7) . .
C2 C7 C12 C15 2.4(11) . .
C5 C6 C16 C17 72.7(9) . .
C1 C6 C16 C17 -111.7(8) . .
C5 C6 C16 C21 -103.1(8) . .
C1 C6 C16 C21 72.5(9) . .
C21 C16 C17 C18 -3.9(10) . .
C6 C16 C17 C18 -179.7(6) . .
C21 C16 C17 C22 173.0(6) . .
C6 C16 C17 C22 -2.8(10) . .
C16 C17 C18 C19 2.0(11) . .
C22 C17 C18 C19 -175.0(7) . .
C17 C18 C19 C20 1.0(11) . .
C17 C18 C19 C23 178.4(7) . .
C18 C19 C20 C21 -1.9(11) . .
C23 C19 C20 C21 -179.4(7) . .
C19 C20 C21 C16 0.0(11) . .
C19 C20 C21 C24 179.0(7) . .
C17 C16 C21 C20 2.9(10) . .
C6 C16 C21 C20 178.7(6) . .
C17 C16 C21 C24 -176.0(7) . .
C6 C16 C21 C24 -0.2(10) . .
C31 P2 C25 C26 -66.7(7) . .
C28 P2 C25 C26 43.2(7) . .
Ir1 P2 C25 C26 179.8(5) . .
C31 P2 C25 C27 58.8(6) . .
C28 P2 C25 C27 168.7(5) . .
Ir1 P2 C25 C27 -54.7(6) . .
C31 P2 C28 C30 169.8(6) . .
C25 P2 C28 C30 56.8(7) . .
Ir1 P2 C28 C30 -81.0(6) . .
C31 P2 C28 C29 -66.9(6) . .
C25 P2 C28 C29 -179.9(5) . .
Ir1 P2 C28 C29 42.3(6) . .
C25 P2 C31 C36 -115.1(6) . .
C28 P2 C31 C36 132.3(6) . .
Ir1 P2 C31 C36 10.8(6) . .
C25 P2 C31 C32 69.9(7) . .
C28 P2 C31 C32 -42.6(7) . .
Ir1 P2 C31 C32 -164.1(6) . .
C36 C31 C32 C33 0.1(12) . .
P2 C31 C32 C33 174.7(6) . .
C31 C32 C33 C34 -3.7(12) . .
C31 C32 C33 C37 -177.1(7) . .
C32 C33 C34 C35 4.7(13) . .
C37 C33 C34 C35 178.0(8) . .
C33 C34 C35 C36 -2.1(13) . .
C32 C31 C36 N1 176.4(7) . .
P2 C31 C36 N1 1.3(9) . .
C32 C31 C36 C35 2.6(11) . .
P2 C31 C36 C35 -172.5(6) . .
C39 N1 C36 C31 165.4(7) . .
Ir1 N1 C36 C31 -16.0(9) . .
C39 N1 C36 C35 -21.3(11) . .
Ir1 N1 C36 C35 157.3(6) . .
C34 C35 C36 C31 -1.7(11) . .
C34 C35 C36 N1 -175.1(7) . .
C45 P1 C38 C43 78.2(7) . .
C48 P1 C38 C43 -35.9(7) . .
Ir1 P1 C38 C43 -162.3(6) . .
C45 P1 C38 C39 -110.4(5) . .
C48 P1 C38 C39 135.6(5) . .
Ir1 P1 C38 C39 9.2(6) . .
C36 N1 C39 C40 -32.3(10) . .
Ir1 N1 C39 C40 149.0(6) . .
C36 N1 C39 C38 152.4(6) . .
Ir1 N1 C39 C38 -26.2(8) . .
C43 C38 C39 C40 4.4(10) . .
P1 C38 C39 C40 -167.3(5) . .
C43 C38 C39 N1 -179.9(6) . .
P1 C38 C39 N1 8.3(8) . .
N1 C39 C40 C41 -178.1(7) . .
C38 C39 C40 C41 -2.9(11) . .
C39 C40 C41 C42 -0.6(12) . .
C40 C41 C42 C43 2.5(12) . .
C40 C41 C42 C44 179.9(8) . .
C39 C38 C43 C42 -2.6(11) . .
P1 C38 C43 C42 168.3(6) . .
C41 C42 C43 C38 -0.9(11) . .
C44 C42 C43 C38 -178.3(7) . .
C38 P1 C45 C46 -32.9(7) . .
C48 P1 C45 C46 80.9(6) . .
Ir1 P1 C45 C46 -143.7(5) . .
C38 P1 C45 C47 91.6(6) . .
C48 P1 C45 C47 -154.5(6) . .
Ir1 P1 C45 C47 -19.1(6) . .
C38 P1 C48 C49 -45.5(6) . .
C45 P1 C48 C49 -159.6(5) . .
Ir1 P1 C48 C49 68.4(5) . .
C38 P1 C48 C50 84.1(6) . .
C45 P1 C48 C50 -29.9(6) . .
Ir1 P1 C48 C50 -162.0(5) . .
C57 C56 C55 C53 142(39) . .
C58 C56 C55 C53 143(36) . .
C58 C56 C55 C57 1(5) . .
C55 C56 C57 C58 179(4) . .
C55 C56 C57 C57 -136(3) . 6_556
C58 C56 C57 C57 45(2) . 6_556
C55 C56 C57 C58 175(3) . 6_556
C58 C56 C57 C58 -4(3) . 6_556
C58 C56 C57 C55 -179(4) . .
C56 C55 C57 C58 -1(4) . .
C53 C55 C57 C58 -176(3) . .
C56 C55 C57 C57 60(3) . 6_556
C53 C55 C57 C57 -115(2) . 6_556
C53 C55 C57 C56 -175(5) . .
C56 C55 C57 C58 -6(4) . 6_556
C53 C55 C57 C58 179(3) . 6_556
C54 C52 C51 C51 24(96) . 5_575
C53 C52 C51 C51 162(2) . 5_575
C56 C55 C53 C54 44(40) . .
C57 C55 C53 C54 -177(2) . .
C56 C55 C53 C52 44(41) . .
C57 C55 C53 C52 -176.4(18) . .
C51 C52 C53 C55 -178(3) . .
C54 C52 C53 C55 -1(3) . .
C51 C52 C53 C54 -178(5) . .
C51 C52 C54 C53 139(93) . .
C55 C53 C54 C52 180(2) . .
C57 C57 C58 C58 53(5) 6_556 6_556
C56 C57 C58 C58 -172(6) . 6_556
C55 C57 C58 C58 -171(5) . 6_556
C57 C57 C58 C56 -135(3) 6_556 .
C58 C57 C58 C56 172(6) 6_556 .
C55 C57 C58 C56 1(2) . .
C56 C57 C58 C57 135(3) . 6_556
C58 C57 C58 C57 -53(5) 6_556 6_556
C55 C57 C58 C57 136(2) . 6_556
C55 C56 C58 C58 18(16) . 6_556
C57 C56 C58 C58 20(12) . 6_556
C55 C56 C58 C57 -2(6) . .
C55 C56 C58 C57 -43(7) . 6_556
C57 C56 C58 C57 -41(2) . 6_556
