#------------------------------------------------------------------------------
#$Date: 2016-06-15 12:57:50 +0300 (Wed, 15 Jun 2016) $
#$Revision: 183471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086526.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_4086526
loop_
_publ_author_name
'Laviska, David A.'
'Zhou, Tian'
'Kumar, Akshai'
'Emge, Thomas J.'
'Krogh-Jespersen, Karsten'
'Goldman, Alan S.'
_publ_section_title
;
 Single and Double C--H Activation of Biphenyl or Phenanthrene. An Example
 of C--H Addition to Ir(III) More Facile than Addition to Ir(I)
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1613
_journal_paper_doi               10.1021/acs.organomet.6b00055
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C38 H51 Ir P2'
_chemical_formula_weight         761.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 103.782(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.090(3)
_cell_length_b                   10.6814(16)
_cell_length_c                   35.951(5)
_cell_measurement_reflns_used    8219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.24
_cell_volume                     6746.7(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            75934
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.078
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_correction_T_min  0.2670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.258
_refine_diff_density_min         -2.833
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         19716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                16629
_reflns_number_total             19716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00055_si.cif
_cod_data_source_block           phen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        6746.5(17)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4086526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.313586(10) 0.220474(18) 0.588647(5) 0.01351(5) Uani 1 1 d . . .
P1 P 0.37188(8) 0.40396(13) 0.57453(4) 0.0172(2) Uani 1 1 d . . .
P2 P 0.22684(8) 0.08759(13) 0.60696(4) 0.0180(2) Uani 1 1 d . . .
C1 C 0.2836(3) 0.3381(5) 0.62945(13) 0.0162(9) Uani 1 1 d . . .
C2 C 0.3181(3) 0.4572(5) 0.63831(14) 0.0166(9) Uani 1 1 d . . .
C3 C 0.3004(3) 0.5342(5) 0.66617(15) 0.0206(10) Uani 1 1 d . . .
H3 H 0.3233 0.6145 0.6708 0.025 Uiso 1 1 calc R . .
C4 C 0.2495(3) 0.4948(5) 0.68732(15) 0.0225(11) Uani 1 1 d . . .
H4 H 0.2379 0.5474 0.7065 0.027 Uiso 1 1 calc R . .
C5 C 0.2160(3) 0.3784(5) 0.68016(14) 0.0198(10) Uani 1 1 d . . .
H5 H 0.1822 0.3498 0.6949 0.024 Uiso 1 1 calc R . .
C6 C 0.2317(3) 0.3020(5) 0.65115(15) 0.0194(10) Uani 1 1 d . . .
C7 C 0.3791(3) 0.4976(5) 0.61807(14) 0.0167(9) Uani 1 1 d . . .
H7A H 0.4301 0.4862 0.6354 0.020 Uiso 1 1 calc R . .
H7B H 0.3727 0.5874 0.6113 0.020 Uiso 1 1 calc R . .
C8 C 0.1920(4) 0.1776(6) 0.6432(2) 0.0369(16) Uani 1 1 d . . .
H8A H 0.1365 0.1915 0.6340 0.044 Uiso 1 1 calc R . .
H8B H 0.2007 0.1287 0.6673 0.044 Uiso 1 1 calc R . .
C9 C 0.3044(3) 0.4980(6) 0.53576(15) 0.0240(11) Uani 1 1 d . . .
C10 C 0.2797(4) 0.4232(6) 0.49901(17) 0.0317(13) Uani 1 1 d . . .
H10A H 0.2412 0.4704 0.4805 0.047 Uiso 1 1 calc R . .
H10B H 0.2581 0.3431 0.5045 0.047 Uiso 1 1 calc R . .
H10C H 0.3238 0.4077 0.4883 0.047 Uiso 1 1 calc R . .
C11 C 0.3355(4) 0.6251(6) 0.52706(18) 0.0297(13) Uani 1 1 d . . .
H11A H 0.3764 0.6124 0.5138 0.045 Uiso 1 1 calc R . .
H11B H 0.3554 0.6703 0.5511 0.045 Uiso 1 1 calc R . .
H11C H 0.2945 0.6740 0.5107 0.045 Uiso 1 1 calc R . .
C12 C 0.2316(3) 0.5292(6) 0.55069(17) 0.0291(12) Uani 1 1 d . . .
H12A H 0.1941 0.5717 0.5305 0.044 Uiso 1 1 calc R . .
H12B H 0.2457 0.5838 0.5732 0.044 Uiso 1 1 calc R . .
H12C H 0.2097 0.4514 0.5578 0.044 Uiso 1 1 calc R . .
C13 C 0.4715(3) 0.4122(5) 0.56721(16) 0.0229(11) Uani 1 1 d . . .
C14 C 0.4711(4) 0.3658(6) 0.5266(2) 0.0359(15) Uani 1 1 d . . .
H14A H 0.5235 0.3535 0.5243 0.054 Uiso 1 1 calc R . .
H14B H 0.4460 0.4282 0.5077 0.054 Uiso 1 1 calc R . .
H14C H 0.4434 0.2863 0.5217 0.054 Uiso 1 1 calc R . .
C15 C 0.5063(3) 0.5440(5) 0.57261(17) 0.0248(11) Uani 1 1 d . . .
H15A H 0.5078 0.5735 0.5986 0.037 Uiso 1 1 calc R . .
H15B H 0.4751 0.6012 0.5540 0.037 Uiso 1 1 calc R . .
H15C H 0.5581 0.5415 0.5687 0.037 Uiso 1 1 calc R . .
C16 C 0.5225(3) 0.3263(6) 0.5962(2) 0.0351(15) Uani 1 1 d . . .
H16A H 0.5074 0.2391 0.5903 0.053 Uiso 1 1 calc R . .
H16B H 0.5172 0.3469 0.6220 0.053 Uiso 1 1 calc R . .
H16C H 0.5756 0.3378 0.5949 0.053 Uiso 1 1 calc R . .
C17 C 0.1426(3) 0.0866(7) 0.5646(2) 0.0349(15) Uani 1 1 d . . .
C18 C 0.1534(4) -0.0118(8) 0.5349(2) 0.0439(18) Uani 1 1 d . . .
H18A H 0.1458 -0.0958 0.5443 0.066 Uiso 1 1 calc R . .
H18B H 0.2050 -0.0052 0.5310 0.066 Uiso 1 1 calc R . .
H18C H 0.1163 0.0030 0.5106 0.066 Uiso 1 1 calc R . .
C19 C 0.0636(4) 0.0717(10) 0.5717(3) 0.060(3) Uani 1 1 d . . .
H19A H 0.0554 0.1364 0.5896 0.090 Uiso 1 1 calc R . .
H19B H 0.0591 -0.0112 0.5826 0.090 Uiso 1 1 calc R . .
H19C H 0.0254 0.0804 0.5474 0.090 Uiso 1 1 calc R . .
C20 C 0.1490(4) 0.2171(8) 0.5468(2) 0.0448(18) Uani 1 1 d . . .
H20A H 0.1110 0.2241 0.5224 0.067 Uiso 1 1 calc R . .
H20B H 0.2001 0.2272 0.5424 0.067 Uiso 1 1 calc R . .
H20C H 0.1400 0.2824 0.5643 0.067 Uiso 1 1 calc R . .
C21 C 0.2466(3) -0.0719(5) 0.62818(17) 0.0234(11) Uani 1 1 d . . .
C22 C 0.2857(4) -0.1524(6) 0.6037(2) 0.0417(17) Uani 1 1 d . . .
H22A H 0.2942 -0.2365 0.6147 0.063 Uiso 1 1 calc R . .
H22B H 0.3346 -0.1147 0.6028 0.063 Uiso 1 1 calc R . .
H22C H 0.2533 -0.1578 0.5776 0.063 Uiso 1 1 calc R . .
C23 C 0.1746(4) -0.1375(6) 0.6331(2) 0.0335(14) Uani 1 1 d . . .
H23A H 0.1414 -0.1551 0.6078 0.050 Uiso 1 1 calc R . .
H23B H 0.1478 -0.0833 0.6475 0.050 Uiso 1 1 calc R . .
H23C H 0.1883 -0.2162 0.6470 0.050 Uiso 1 1 calc R . .
C24 C 0.3013(5) -0.0598(8) 0.6679(2) 0.056(2) Uani 1 1 d . . .
H24A H 0.2796 -0.0025 0.6837 0.085 Uiso 1 1 calc R . .
H24B H 0.3503 -0.0269 0.6651 0.085 Uiso 1 1 calc R . .
H24C H 0.3090 -0.1423 0.6801 0.085 Uiso 1 1 calc R . .
C25 C 0.3548(3) 0.0983(5) 0.55149(15) 0.0174(9) Uani 1 1 d . . .
C26 C 0.3329(3) 0.0736(5) 0.51264(16) 0.0225(11) Uani 1 1 d . . .
H26 H 0.2902 0.1166 0.4976 0.027 Uiso 1 1 calc R . .
C27 C 0.3715(3) -0.0130(6) 0.49475(16) 0.0267(12) Uani 1 1 d . . .
H27 H 0.3546 -0.0266 0.4679 0.032 Uiso 1 1 calc R . .
C28 C 0.4336(3) -0.0787(5) 0.51539(18) 0.0265(12) Uani 1 1 d . . .
H28 H 0.4580 -0.1389 0.5029 0.032 Uiso 1 1 calc R . .
C29 C 0.4606(3) -0.0564(5) 0.55485(17) 0.0223(11) Uani 1 1 d . . .
C30 C 0.5260(3) -0.1163(5) 0.57900(19) 0.0272(12) Uani 1 1 d . . .
H30 H 0.5535 -0.1759 0.5680 0.033 Uiso 1 1 calc R . .
C31 C 0.5495(3) -0.0904(5) 0.61688(18) 0.0269(12) Uani 1 1 d . . .
H31 H 0.5927 -0.1327 0.6318 0.032 Uiso 1 1 calc R . .
C32 C 0.5104(3) -0.0001(5) 0.63490(17) 0.0220(11) Uani 1 1 d . . .
C33 C 0.5340(3) 0.0346(6) 0.67410(16) 0.0252(11) Uani 1 1 d . . .
H33 H 0.5771 -0.0045 0.6903 0.030 Uiso 1 1 calc R . .
C34 C 0.4943(3) 0.1249(5) 0.68848(15) 0.0238(11) Uani 1 1 d . . .
H34 H 0.5100 0.1465 0.7148 0.029 Uiso 1 1 calc R . .
C35 C 0.4311(3) 0.1863(5) 0.66523(15) 0.0190(10) Uani 1 1 d . . .
H35 H 0.4062 0.2508 0.6758 0.023 Uiso 1 1 calc R . .
C36 C 0.4048(3) 0.1534(5) 0.62708(14) 0.0163(9) Uani 1 1 d . . .
C37 C 0.4455(3) 0.0594(5) 0.61195(15) 0.0182(10) Uani 1 1 d . . .
C38 C 0.4205(3) 0.0309(5) 0.57218(14) 0.0173(9) Uani 1 1 d . . .
Ir2 Ir 0.093539(10) 0.588714(18) 0.322354(5) 0.01528(5) Uani 1 1 d . . .
P3 P 0.14269(7) 0.77130(13) 0.35468(4) 0.0174(2) Uani 1 1 d . . .
P4 P 0.02850(8) 0.45641(13) 0.27418(4) 0.0193(3) Uani 1 1 d . . .
C39 C 0.0047(3) 0.7099(5) 0.29799(14) 0.0169(9) Uani 1 1 d . . .
C40 C -0.0015(3) 0.8305(5) 0.31362(14) 0.0173(9) Uani 1 1 d . . .
C41 C -0.0629(3) 0.9092(5) 0.29842(16) 0.0214(10) Uani 1 1 d . . .
H41 H -0.0660 0.9886 0.3099 0.026 Uiso 1 1 calc R . .
C42 C -0.1191(3) 0.8736(6) 0.26703(16) 0.0257(12) Uani 1 1 d . . .
H42 H -0.1595 0.9294 0.2564 0.031 Uiso 1 1 calc R . .
C43 C -0.1162(3) 0.7569(6) 0.25134(15) 0.0224(11) Uani 1 1 d . . .
H43 H -0.1555 0.7308 0.2302 0.027 Uiso 1 1 calc R . .
C44 C -0.0551(3) 0.6761(5) 0.26649(16) 0.0205(10) Uani 1 1 d . . .
C45 C 0.0568(3) 0.8682(5) 0.34960(15) 0.0204(10) Uani 1 1 d . . .
H45A H 0.0353 0.8569 0.3722 0.024 Uiso 1 1 calc R . .
H45B H 0.0701 0.9577 0.3480 0.024 Uiso 1 1 calc R . .
C46 C -0.0574(4) 0.5463(6) 0.2509(2) 0.052(2) Uani 1 1 d . . .
H46A H -0.0613 0.5502 0.2230 0.062 Uiso 1 1 calc R . .
H46B H -0.1032 0.5028 0.2549 0.062 Uiso 1 1 calc R . .
C47 C 0.2041(3) 0.8607(5) 0.32751(17) 0.0249(11) Uani 1 1 d . . .
C48 C 0.2705(3) 0.7781(6) 0.32219(19) 0.0302(13) Uani 1 1 d . . .
H48A H 0.2506 0.6981 0.3106 0.045 Uiso 1 1 calc R . .
H48B H 0.3054 0.7627 0.3472 0.045 Uiso 1 1 calc R . .
H48C H 0.2979 0.8208 0.3054 0.045 Uiso 1 1 calc R . .
C49 C 0.2368(4) 0.9845(6) 0.3465(2) 0.0342(14) Uani 1 1 d . . .
H49A H 0.2604 1.0313 0.3289 0.051 Uiso 1 1 calc R . .
H49B H 0.2752 0.9665 0.3701 0.051 Uiso 1 1 calc R . .
H49C H 0.1957 1.0345 0.3524 0.051 Uiso 1 1 calc R . .
C50 C 0.1545(3) 0.8939(6) 0.28765(17) 0.0281(12) Uani 1 1 d . . .
H50A H 0.1139 0.9513 0.2904 0.042 Uiso 1 1 calc R . .
H50B H 0.1320 0.8174 0.2747 0.042 Uiso 1 1 calc R . .
H50C H 0.1861 0.9342 0.2724 0.042 Uiso 1 1 calc R . .
C51 C 0.1878(3) 0.7781(5) 0.40777(16) 0.0229(11) Uani 1 1 d . . .
C52 C 0.2707(3) 0.7336(6) 0.41598(18) 0.0298(13) Uani 1 1 d . . .
H52A H 0.2905 0.7234 0.4437 0.045 Uiso 1 1 calc R . .
H52B H 0.3014 0.7958 0.4064 0.045 Uiso 1 1 calc R . .
H52C H 0.2732 0.6533 0.4032 0.045 Uiso 1 1 calc R . .
C53 C 0.1840(3) 0.9098(6) 0.42481(17) 0.0277(12) Uani 1 1 d . . .
H53A H 0.2081 0.9082 0.4523 0.042 Uiso 1 1 calc R . .
H53B H 0.1307 0.9354 0.4209 0.042 Uiso 1 1 calc R . .
H53C H 0.2109 0.9695 0.4120 0.042 Uiso 1 1 calc R . .
C54 C 0.1438(3) 0.6891(6) 0.42836(16) 0.0266(12) Uani 1 1 d . . .
H54A H 0.1515 0.6024 0.4211 0.040 Uiso 1 1 calc R . .
H54B H 0.0895 0.7093 0.4209 0.040 Uiso 1 1 calc R . .
H54C H 0.1625 0.6987 0.4561 0.040 Uiso 1 1 calc R . .
C55 C 0.0888(4) 0.4565(8) 0.23919(17) 0.0402(17) Uani 1 1 d . . .
C56 C 0.1478(4) 0.3533(9) 0.2468(2) 0.053(2) Uani 1 1 d . . .
H56A H 0.1225 0.2720 0.2411 0.079 Uiso 1 1 calc R . .
H56B H 0.1756 0.3557 0.2737 0.079 Uiso 1 1 calc R . .
H56C H 0.1835 0.3653 0.2304 0.079 Uiso 1 1 calc R . .
C57 C 0.0462(5) 0.4538(11) 0.1968(2) 0.069(3) Uani 1 1 d . . .
H57A H 0.0826 0.4640 0.1807 0.103 Uiso 1 1 calc R . .
H57B H 0.0090 0.5222 0.1916 0.103 Uiso 1 1 calc R . .
H57C H 0.0197 0.3736 0.1909 0.103 Uiso 1 1 calc R . .
C58 C 0.1299(5) 0.5828(9) 0.2464(2) 0.056(3) Uani 1 1 d . . .
H58A H 0.1541 0.5911 0.2738 0.084 Uiso 1 1 calc R . .
H58B H 0.0930 0.6507 0.2385 0.084 Uiso 1 1 calc R . .
H58C H 0.1688 0.5873 0.2316 0.084 Uiso 1 1 calc R . .
C59 C -0.0101(3) 0.2974(5) 0.28038(16) 0.0231(11) Uani 1 1 d . . .
C60 C 0.0547(5) 0.2148(6) 0.3043(2) 0.0442(19) Uani 1 1 d . . .
H60A H 0.0744 0.2533 0.3294 0.066 Uiso 1 1 calc R . .
H60B H 0.0958 0.2079 0.2909 0.066 Uiso 1 1 calc R . .
H60C H 0.0349 0.1313 0.3076 0.066 Uiso 1 1 calc R . .
C61 C -0.0429(4) 0.2329(5) 0.24128(17) 0.0282(12) Uani 1 1 d . . .
H61A H -0.0663 0.1530 0.2455 0.042 Uiso 1 1 calc R . .
H61B H -0.0017 0.2176 0.2284 0.042 Uiso 1 1 calc R . .
H61C H -0.0813 0.2873 0.2253 0.042 Uiso 1 1 calc R . .
C62 C -0.0723(5) 0.3043(8) 0.3019(3) 0.056(2) Uani 1 1 d . . .
H62A H -0.0913 0.2198 0.3048 0.084 Uiso 1 1 calc R . .
H62B H -0.1140 0.3564 0.2875 0.084 Uiso 1 1 calc R . .
H62C H -0.0519 0.3410 0.3272 0.084 Uiso 1 1 calc R . .
C63 C 0.1768(3) 0.4625(5) 0.35196(15) 0.0195(10) Uani 1 1 d . . .
C64 C 0.2508(3) 0.4331(5) 0.34949(17) 0.0237(11) Uani 1 1 d . . .
H64 H 0.2721 0.4759 0.3314 0.028 Uiso 1 1 calc R . .
C65 C 0.2947(3) 0.3412(6) 0.37328(19) 0.0315(14) Uani 1 1 d . . .
H65 H 0.3449 0.3245 0.3708 0.038 Uiso 1 1 calc R . .
C66 C 0.2669(3) 0.2756(6) 0.39984(18) 0.0298(13) Uani 1 1 d . . .
H66 H 0.2975 0.2139 0.4153 0.036 Uiso 1 1 calc R . .
C67 C 0.1923(3) 0.3004(5) 0.40408(17) 0.0264(12) Uani 1 1 d . . .
C68 C 0.1569(4) 0.2369(6) 0.43027(18) 0.0325(14) Uani 1 1 d . . .
H68 H 0.1839 0.1718 0.4458 0.039 Uiso 1 1 calc R . .
C69 C 0.0862(4) 0.2665(6) 0.43371(17) 0.0293(13) Uani 1 1 d . . .
H69 H 0.0645 0.2212 0.4512 0.035 Uiso 1 1 calc R . .
C70 C 0.0431(3) 0.3652(5) 0.41136(15) 0.0251(11) Uani 1 1 d . . .
C71 C -0.0299(4) 0.4049(6) 0.41484(17) 0.0304(13) Uani 1 1 d . . .
H71 H -0.0538 0.3644 0.4324 0.037 Uiso 1 1 calc R . .
C72 C -0.0658(3) 0.5018(6) 0.39276(17) 0.0273(12) Uani 1 1 d . . .
H72 H -0.1145 0.5280 0.3954 0.033 Uiso 1 1 calc R . .
C73 C -0.0324(3) 0.5634(5) 0.36620(15) 0.0198(10) Uani 1 1 d . . .
H73 H -0.0587 0.6309 0.3516 0.024 Uiso 1 1 calc R . .
C74 C 0.0385(3) 0.5273(5) 0.36101(14) 0.0178(9) Uani 1 1 d . . .
C75 C 0.0761(3) 0.4268(5) 0.38455(15) 0.0204(10) Uani 1 1 d . . .
C76 C 0.1504(3) 0.3940(5) 0.38036(15) 0.0208(10) 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'
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
C36 Ir1 C1 92.25(19) . .
C36 Ir1 C25 82.0(2) . .
C1 Ir1 C25 174.08(19) . .
C36 Ir1 P2 94.97(14) . .
C1 Ir1 P2 82.14(15) . .
C25 Ir1 P2 99.49(14) . .
C36 Ir1 P1 96.24(15) . .
C1 Ir1 P1 81.66(15) . .
C25 Ir1 P1 97.71(14) . .
P2 Ir1 P1 160.61(5) . .
C7 P1 C13 102.5(2) . .
C7 P1 C9 103.9(3) . .
C13 P1 C9 109.9(3) . .
C7 P1 Ir1 102.45(17) . .
C13 P1 Ir1 124.44(19) . .
C9 P1 Ir1 110.92(18) . .
C8 P2 C21 104.5(3) . .
C8 P2 C17 103.1(3) . .
C21 P2 C17 111.4(3) . .
C8 P2 Ir1 104.4(2) . .
C21 P2 Ir1 126.62(18) . .
C17 P2 Ir1 104.2(2) . .
C6 C1 C2 115.9(4) . .
C6 C1 Ir1 122.7(4) . .
C2 C1 Ir1 121.3(3) . .
C3 C2 C1 121.8(5) . .
C3 C2 C7 119.6(5) . .
C1 C2 C7 118.5(4) . .
C2 C3 C4 120.6(5) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.3(5) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.3(5) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 122.0(5) . .
C5 C6 C8 118.8(5) . .
C1 C6 C8 119.2(5) . .
C2 C7 P1 109.9(3) . .
C2 C7 H7A 109.7 . .
P1 C7 H7A 109.7 . .
C2 C7 H7B 109.7 . .
P1 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C6 C8 P2 111.4(4) . .
C6 C8 H8A 109.4 . .
P2 C8 H8A 109.4 . .
C6 C8 H8B 109.4 . .
P2 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 C11 109.6(5) . .
C10 C9 C12 108.2(5) . .
C11 C9 C12 105.1(5) . .
C10 C9 P1 111.3(4) . .
C11 C9 P1 114.5(4) . .
C12 C9 P1 107.7(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C16 C13 C15 107.7(5) . .
C16 C13 C14 108.7(5) . .
C15 C13 C14 108.9(5) . .
C16 C13 P1 108.6(4) . .
C15 C13 P1 113.7(4) . .
C14 C13 P1 109.1(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 108.9(6) . .
C19 C17 C20 109.3(6) . .
C18 C17 C20 107.0(6) . .
C19 C17 P2 118.6(5) . .
C18 C17 P2 110.6(5) . .
C20 C17 P2 101.7(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C23 109.5(5) . .
C22 C21 C24 107.5(6) . .
C23 C21 C24 108.1(5) . .
C22 C21 P2 110.5(4) . .
C23 C21 P2 112.3(4) . .
C24 C21 P2 108.7(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 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 C38 115.5(5) . .
C26 C25 Ir1 133.8(4) . .
C38 C25 Ir1 110.7(3) . .
C25 C26 C27 122.3(5) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C28 C27 C26 121.2(5) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 119.9(5) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C38 117.7(5) . .
C28 C29 C30 124.9(5) . .
C38 C29 C30 117.5(5) . .
C31 C30 C29 122.1(5) . .
C31 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C30 C31 C32 121.3(5) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C37 C32 C33 118.3(5) . .
C37 C32 C31 117.8(5) . .
C33 C32 C31 123.8(5) . .
C34 C33 C32 119.6(5) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 121.8(5) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C36 C35 C34 120.6(5) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 117.9(5) . .
C35 C36 Ir1 128.4(4) . .
C37 C36 Ir1 113.7(4) . .
C32 C37 C38 120.7(5) . .
C32 C37 C36 121.7(5) . .
C38 C37 C36 117.5(5) . .
C29 C38 C37 120.6(5) . .
C29 C38 C25 123.4(5) . .
C37 C38 C25 116.0(4) . .
C74 Ir2 C39 91.9(2) . .
C74 Ir2 C63 81.6(2) . .
C39 Ir2 C63 173.5(2) . .
C74 Ir2 P4 94.07(15) . .
C39 Ir2 P4 82.05(15) . .
C63 Ir2 P4 99.27(14) . .
C74 Ir2 P3 96.97(15) . .
C39 Ir2 P3 81.66(15) . .
C63 Ir2 P3 98.11(14) . .
P4 Ir2 P3 160.59(5) . .
C45 P3 C51 103.3(2) . .
C45 P3 C47 104.4(3) . .
C51 P3 C47 109.6(3) . .
C45 P3 Ir2 102.02(18) . .
C51 P3 Ir2 123.79(19) . .
C47 P3 Ir2 111.30(18) . .
C46 P4 C55 105.0(4) . .
C46 P4 C59 103.2(3) . .
C55 P4 C59 112.3(3) . .
C46 P4 Ir2 104.1(2) . .
C55 P4 Ir2 103.3(2) . .
C59 P4 Ir2 126.88(18) . .
C44 C39 C40 115.5(5) . .
C44 C39 Ir2 122.9(4) . .
C40 C39 Ir2 121.5(4) . .
C41 C40 C39 121.5(5) . .
C41 C40 C45 120.0(5) . .
C39 C40 C45 118.3(4) . .
C42 C41 C40 121.1(5) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C43 C42 C41 119.5(5) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 120.1(5) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 122.3(5) . .
C43 C44 C46 118.4(5) . .
C39 C44 C46 119.1(5) . .
C40 C45 P3 109.6(4) . .
C40 C45 H45A 109.8 . .
P3 C45 H45A 109.8 . .
C40 C45 H45B 109.8 . .
P3 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
C44 C46 P4 111.5(4) . .
C44 C46 H46A 109.3 . .
P4 C46 H46A 109.3 . .
C44 C46 H46B 109.3 . .
P4 C46 H46B 109.3 . .
H46A C46 H46B 108.0 . .
C48 C47 C50 108.4(5) . .
C48 C47 C49 108.5(5) . .
C50 C47 C49 106.9(5) . .
C48 C47 P3 110.2(4) . .
C50 C47 P3 108.2(4) . .
C49 C47 P3 114.5(4) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C54 108.1(5) . .
C52 C51 C53 109.9(5) . .
C54 C51 C53 107.2(5) . .
C52 C51 P3 110.5(4) . .
C54 C51 P3 108.3(4) . .
C53 C51 P3 112.7(4) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C58 108.5(6) . .
C56 C55 C57 109.3(7) . .
C58 C55 C57 107.1(6) . .
C56 C55 P4 112.4(5) . .
C58 C55 P4 103.1(5) . .
C57 C55 P4 115.9(5) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C62 C59 C61 108.4(5) . .
C62 C59 C60 107.5(6) . .
C61 C59 C60 108.9(5) . .
C62 C59 P4 111.2(5) . .
C61 C59 P4 111.6(4) . .
C60 C59 P4 109.1(4) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C76 114.8(5) . .
C64 C63 Ir2 133.7(4) . .
C76 C63 Ir2 111.6(4) . .
C63 C64 C65 121.7(6) . .
C63 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
C66 C65 C64 121.9(6) . .
C66 C65 H65 119.0 . .
C64 C65 H65 119.0 . .
C65 C66 C67 119.7(5) . .
C65 C66 H66 120.2 . .
C67 C66 H66 120.2 . .
C76 C67 C66 117.1(6) . .
C76 C67 C68 118.2(6) . .
C66 C67 C68 124.7(5) . .
C69 C68 C67 122.1(5) . .
C69 C68 H68 118.9 . .
C67 C68 H68 118.9 . .
C68 C69 C70 121.3(6) . .
C68 C69 H69 119.4 . .
C70 C69 H69 119.4 . .
C75 C70 C71 118.3(5) . .
C75 C70 C69 117.6(6) . .
C71 C70 C69 124.1(6) . .
C72 C71 C70 119.8(6) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
C71 C72 C73 121.6(5) . .
C71 C72 H72 119.2 . .
C73 C72 H72 119.2 . .
C74 C73 C72 121.2(5) . .
C74 C73 H73 119.4 . .
C72 C73 H73 119.4 . .
C73 C74 C75 116.8(5) . .
C73 C74 Ir2 128.9(4) . .
C75 C74 Ir2 114.2(4) . .
C70 C75 C76 121.2(5) . .
C70 C75 C74 122.2(5) . .
C76 C75 C74 116.5(5) . .
C67 C76 C63 124.8(5) . .
C67 C76 C75 119.6(5) . .
C63 C76 C75 115.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C36 2.015(5) .
Ir1 C1 2.099(5) .
Ir1 C25 2.126(5) .
Ir1 P2 2.3243(14) .
Ir1 P1 2.3379(14) .
P1 C7 1.836(5) .
P1 C13 1.885(5) .
P1 C9 1.906(6) .
P2 C8 1.849(6) .
P2 C21 1.866(6) .
P2 C17 1.881(7) .
C1 C6 1.410(7) .
C1 C2 1.419(7) .
C2 C3 1.391(7) .
C2 C7 1.522(7) .
C3 C4 1.392(8) .
C3 H3 0.9500 .
C4 C5 1.380(8) .
C4 H4 0.9500 .
C5 C6 1.405(7) .
C5 H5 0.9500 .
C6 C8 1.505(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.517(8) .
C9 C11 1.530(8) .
C9 C12 1.571(8) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C16 1.522(9) .
C13 C15 1.535(8) .
C13 C14 1.542(8) .
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 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.518(9) .
C17 C18 1.543(11) .
C17 C20 1.550(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.520(9) .
C21 C23 1.527(8) .
C21 C24 1.536(9) .
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 1.384(7) .
C25 C38 1.436(7) .
C26 C27 1.404(8) .
C26 H26 0.9500 .
C27 C28 1.382(9) .
C27 H27 0.9500 .
C28 C29 1.407(8) .
C28 H28 0.9500 .
C29 C38 1.414(7) .
C29 C30 1.439(8) .
C30 C31 1.355(9) .
C30 H30 0.9500 .
C31 C32 1.439(8) .
C31 H31 0.9500 .
C32 C37 1.413(7) .
C32 C33 1.421(8) .
C33 C34 1.375(8) .
C33 H33 0.9500 .
C34 C35 1.407(7) .
C34 H34 0.9500 .
C35 C36 1.385(7) .
C35 H35 0.9500 .
C36 C37 1.428(7) .
C37 C38 1.426(7) .
Ir2 C74 2.003(5) .
Ir2 C39 2.087(5) .
Ir2 C63 2.111(5) .
Ir2 P4 2.3260(14) .
Ir2 P3 2.3351(14) .
P3 C45 1.839(5) .
P3 C51 1.890(6) .
P3 C47 1.902(6) .
P4 C46 1.849(7) .
P4 C55 1.851(7) .
P4 C59 1.870(6) .
C39 C44 1.413(7) .
C39 C40 1.421(7) .
C40 C41 1.396(7) .
C40 C45 1.516(7) .
C41 C42 1.380(8) .
C41 H41 0.9500 .
C42 C43 1.375(9) .
C42 H42 0.9500 .
C43 C44 1.406(7) .
C43 H43 0.9500 .
C44 C46 1.492(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.539(8) .
C47 C50 1.540(8) .
C47 C49 1.540(8) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.533(8) .
C51 C54 1.538(8) .
C51 C53 1.543(8) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.514(12) .
C55 C58 1.532(10) .
C55 C57 1.537(9) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C62 1.510(9) .
C59 C61 1.550(8) .
C59 C60 1.553(9) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.397(7) .
C63 C76 1.428(8) .
C64 C65 1.415(8) .
C64 H64 0.9500 .
C65 C66 1.373(10) .
C65 H65 0.9500 .
C66 C67 1.418(9) .
C66 H66 0.9500 .
C67 C76 1.412(7) .
C67 C68 1.430(9) .
C68 C69 1.352(10) .
C68 H68 0.9500 .
C69 C70 1.437(8) .
C69 H69 0.9500 .
C70 C75 1.411(8) .
C70 C71 1.421(9) .
C71 C72 1.370(9) .
C71 H71 0.9500 .
C72 C73 1.410(8) .
C72 H72 0.9500 .
C73 C74 1.394(7) .
C73 H73 0.9500 .
C74 C75 1.435(7) .
C75 C76 1.431(8) .
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
C36 Ir1 P1 C7 -72.3(2) . . . .
C1 Ir1 P1 C7 19.1(2) . . . .
C25 Ir1 P1 C7 -155.0(2) . . . .
P2 Ir1 P1 C7 52.7(2) . . . .
C36 Ir1 P1 C13 42.6(3) . . . .
C1 Ir1 P1 C13 134.0(3) . . . .
C25 Ir1 P1 C13 -40.1(3) . . . .
P2 Ir1 P1 C13 167.6(2) . . . .
C36 Ir1 P1 C9 177.4(2) . . . .
C1 Ir1 P1 C9 -91.3(2) . . . .
C25 Ir1 P1 C9 94.7(2) . . . .
P2 Ir1 P1 C9 -57.6(2) . . . .
C36 Ir1 P2 C8 92.4(3) . . . .
C1 Ir1 P2 C8 0.8(3) . . . .
C25 Ir1 P2 C8 175.1(3) . . . .
P1 Ir1 P2 C8 -32.7(3) . . . .
C36 Ir1 P2 C21 -28.5(3) . . . .
C1 Ir1 P2 C21 -120.1(3) . . . .
C25 Ir1 P2 C21 54.1(3) . . . .
P1 Ir1 P2 C21 -153.7(3) . . . .
C36 Ir1 P2 C17 -159.7(3) . . . .
C1 Ir1 P2 C17 108.7(3) . . . .
C25 Ir1 P2 C17 -77.0(3) . . . .
P1 Ir1 P2 C17 75.2(3) . . . .
C36 Ir1 C1 C6 -93.2(4) . . . .
C25 Ir1 C1 C6 -104.8(19) . . . .
P2 Ir1 C1 C6 1.5(4) . . . .
P1 Ir1 C1 C6 170.8(4) . . . .
C36 Ir1 C1 C2 83.2(4) . . . .
C25 Ir1 C1 C2 72(2) . . . .
P2 Ir1 C1 C2 178.0(4) . . . .
P1 Ir1 C1 C2 -12.7(4) . . . .
C6 C1 C2 C3 -1.3(7) . . . .
Ir1 C1 C2 C3 -177.9(4) . . . .
C6 C1 C2 C7 175.4(4) . . . .
Ir1 C1 C2 C7 -1.2(6) . . . .
C1 C2 C3 C4 2.0(8) . . . .
C7 C2 C3 C4 -174.6(5) . . . .
C2 C3 C4 C5 -0.5(8) . . . .
C3 C4 C5 C6 -1.6(8) . . . .
C4 C5 C6 C1 2.4(8) . . . .
C4 C5 C6 C8 -177.8(6) . . . .
C2 C1 C6 C5 -0.9(7) . . . .
Ir1 C1 C6 C5 175.7(4) . . . .
C2 C1 C6 C8 179.3(5) . . . .
Ir1 C1 C6 C8 -4.1(7) . . . .
C3 C2 C7 P1 -164.0(4) . . . .
C1 C2 C7 P1 19.2(6) . . . .
C13 P1 C7 C2 -155.1(4) . . . .
C9 P1 C7 C2 90.4(4) . . . .
Ir1 P1 C7 C2 -25.2(4) . . . .
C5 C6 C8 P2 -175.3(4) . . . .
C1 C6 C8 P2 4.5(8) . . . .
C21 P2 C8 C6 131.8(5) . . . .
C17 P2 C8 C6 -111.6(5) . . . .
Ir1 P2 C8 C6 -2.9(6) . . . .
C7 P1 C9 C10 -169.3(4) . . . .
C13 P1 C9 C10 81.6(5) . . . .
Ir1 P1 C9 C10 -59.9(4) . . . .
C7 P1 C9 C11 65.7(5) . . . .
C13 P1 C9 C11 -43.4(5) . . . .
Ir1 P1 C9 C11 175.1(4) . . . .
C7 P1 C9 C12 -50.8(4) . . . .
C13 P1 C9 C12 -159.9(4) . . . .
Ir1 P1 C9 C12 58.6(4) . . . .
C7 P1 C13 C16 75.4(5) . . . .
C9 P1 C13 C16 -174.6(4) . . . .
Ir1 P1 C13 C16 -39.4(5) . . . .
C7 P1 C13 C15 -44.4(5) . . . .
C9 P1 C13 C15 65.6(5) . . . .
Ir1 P1 C13 C15 -159.3(3) . . . .
C7 P1 C13 C14 -166.2(4) . . . .
C9 P1 C13 C14 -56.2(5) . . . .
Ir1 P1 C13 C14 78.9(4) . . . .
C8 P2 C17 C19 -38.9(7) . . . .
C21 P2 C17 C19 72.8(7) . . . .
Ir1 P2 C17 C19 -147.7(6) . . . .
C8 P2 C17 C18 -165.7(5) . . . .
C21 P2 C17 C18 -54.1(5) . . . .
Ir1 P2 C17 C18 85.5(5) . . . .
C8 P2 C17 C20 80.9(5) . . . .
C21 P2 C17 C20 -167.5(4) . . . .
Ir1 P2 C17 C20 -27.9(5) . . . .
C8 P2 C21 C22 -172.6(5) . . . .
C17 P2 C21 C22 76.6(5) . . . .
Ir1 P2 C21 C22 -51.7(5) . . . .
C8 P2 C21 C23 64.7(5) . . . .
C17 P2 C21 C23 -46.0(5) . . . .
Ir1 P2 C21 C23 -174.4(4) . . . .
C8 P2 C21 C24 -54.9(6) . . . .
C17 P2 C21 C24 -165.6(5) . . . .
Ir1 P2 C21 C24 66.0(6) . . . .
C36 Ir1 C25 C26 -175.9(6) . . . .
C1 Ir1 C25 C26 -164.2(17) . . . .
P2 Ir1 C25 C26 90.3(5) . . . .
P1 Ir1 C25 C26 -80.7(5) . . . .
C36 Ir1 C25 C38 2.5(4) . . . .
C1 Ir1 C25 C38 14(2) . . . .
P2 Ir1 C25 C38 -91.2(3) . . . .
P1 Ir1 C25 C38 97.8(3) . . . .
C38 C25 C26 C27 0.9(8) . . . .
Ir1 C25 C26 C27 179.3(4) . . . .
C25 C26 C27 C28 0.4(9) . . . .
C26 C27 C28 C29 -2.0(9) . . . .
C27 C28 C29 C38 2.2(8) . . . .
C27 C28 C29 C30 -178.1(6) . . . .
C28 C29 C30 C31 179.7(6) . . . .
C38 C29 C30 C31 -0.6(8) . . . .
C29 C30 C31 C32 -0.6(9) . . . .
C30 C31 C32 C37 1.1(8) . . . .
C30 C31 C32 C33 -177.4(6) . . . .
C37 C32 C33 C34 -0.7(8) . . . .
C31 C32 C33 C34 177.9(6) . . . .
C32 C33 C34 C35 -1.1(9) . . . .
C33 C34 C35 C36 2.7(9) . . . .
C34 C35 C36 C37 -2.3(8) . . . .
C34 C35 C36 Ir1 177.0(4) . . . .
C1 Ir1 C36 C35 -1.5(5) . . . .
C25 Ir1 C36 C35 177.3(5) . . . .
P2 Ir1 C36 C35 -83.8(5) . . . .
P1 Ir1 C36 C35 80.3(5) . . . .
C1 Ir1 C36 C37 177.8(4) . . . .
C25 Ir1 C36 C37 -3.4(4) . . . .
P2 Ir1 C36 C37 95.5(4) . . . .
P1 Ir1 C36 C37 -100.3(4) . . . .
C33 C32 C37 C38 178.2(5) . . . .
C31 C32 C37 C38 -0.5(8) . . . .
C33 C32 C37 C36 1.0(8) . . . .
C31 C32 C37 C36 -177.7(5) . . . .
C35 C36 C37 C32 0.6(8) . . . .
Ir1 C36 C37 C32 -178.9(4) . . . .
C35 C36 C37 C38 -176.7(5) . . . .
Ir1 C36 C37 C38 3.8(6) . . . .
C28 C29 C38 C37 -179.0(5) . . . .
C30 C29 C38 C37 1.2(8) . . . .
C28 C29 C38 C25 -0.9(8) . . . .
C30 C29 C38 C25 179.4(5) . . . .
C32 C37 C38 C29 -0.7(8) . . . .
C36 C37 C38 C29 176.6(5) . . . .
C32 C37 C38 C25 -179.0(5) . . . .
C36 C37 C38 C25 -1.7(7) . . . .
C26 C25 C38 C29 -0.7(8) . . . .
Ir1 C25 C38 C29 -179.4(4) . . . .
C26 C25 C38 C37 177.6(5) . . . .
Ir1 C25 C38 C37 -1.2(6) . . . .
C74 Ir2 P3 C45 -70.8(2) . . . .
C39 Ir2 P3 C45 20.2(2) . . . .
C63 Ir2 P3 C45 -153.3(2) . . . .
P4 Ir2 P3 C45 53.4(2) . . . .
C74 Ir2 P3 C51 44.4(3) . . . .
C39 Ir2 P3 C51 135.4(3) . . . .
C63 Ir2 P3 C51 -38.0(3) . . . .
P4 Ir2 P3 C51 168.6(2) . . . .
C74 Ir2 P3 C47 178.3(2) . . . .
C39 Ir2 P3 C47 -90.7(2) . . . .
C63 Ir2 P3 C47 95.9(3) . . . .
P4 Ir2 P3 C47 -57.5(3) . . . .
C74 Ir2 P4 C46 87.9(4) . . . .
C39 Ir2 P4 C46 -3.5(4) . . . .
C63 Ir2 P4 C46 170.0(4) . . . .
P3 Ir2 P4 C46 -36.7(4) . . . .
C74 Ir2 P4 C55 -162.6(3) . . . .
C39 Ir2 P4 C55 106.0(3) . . . .
C63 Ir2 P4 C55 -80.5(3) . . . .
P3 Ir2 P4 C55 72.8(3) . . . .
C74 Ir2 P4 C59 -31.0(3) . . . .
C39 Ir2 P4 C59 -122.3(3) . . . .
C63 Ir2 P4 C59 51.2(3) . . . .
P3 Ir2 P4 C59 -155.5(2) . . . .
C74 Ir2 C39 C44 -92.9(4) . . . .
C63 Ir2 C39 C44 -101.2(18) . . . .
P4 Ir2 C39 C44 0.9(4) . . . .
P3 Ir2 C39 C44 170.3(4) . . . .
C74 Ir2 C39 C40 83.6(4) . . . .
C63 Ir2 C39 C40 75.3(18) . . . .
P4 Ir2 C39 C40 177.5(4) . . . .
P3 Ir2 C39 C40 -13.1(4) . . . .
C44 C39 C40 C41 -0.2(7) . . . .
Ir2 C39 C40 C41 -177.0(4) . . . .
C44 C39 C40 C45 174.7(4) . . . .
Ir2 C39 C40 C45 -2.1(6) . . . .
C39 C40 C41 C42 -1.4(8) . . . .
C45 C40 C41 C42 -176.2(5) . . . .
C40 C41 C42 C43 2.4(8) . . . .
C41 C42 C43 C44 -1.9(8) . . . .
C42 C43 C44 C39 0.4(8) . . . .
C42 C43 C44 C46 174.8(6) . . . .
C40 C39 C44 C43 0.6(7) . . . .
Ir2 C39 C44 C43 177.4(4) . . . .
C40 C39 C44 C46 -173.7(6) . . . .
Ir2 C39 C44 C46 3.1(8) . . . .
C41 C40 C45 P3 -164.0(4) . . . .
C39 C40 C45 P3 21.0(6) . . . .
C51 P3 C45 C40 -156.3(4) . . . .
C47 P3 C45 C40 89.1(4) . . . .
Ir2 P3 C45 C40 -26.9(4) . . . .
C43 C44 C46 P4 179.3(5) . . . .
C39 C44 C46 P4 -6.1(9) . . . .
C55 P4 C46 C44 -102.3(6) . . . .
C59 P4 C46 C44 139.9(6) . . . .
Ir2 P4 C46 C44 6.0(7) . . . .
C45 P3 C47 C48 -168.4(4) . . . .
C51 P3 C47 C48 81.5(4) . . . .
Ir2 P3 C47 C48 -59.0(4) . . . .
C45 P3 C47 C50 -50.1(4) . . . .
C51 P3 C47 C50 -160.2(4) . . . .
Ir2 P3 C47 C50 59.3(4) . . . .
C45 P3 C47 C49 69.0(5) . . . .
C51 P3 C47 C49 -41.1(5) . . . .
Ir2 P3 C47 C49 178.3(4) . . . .
C45 P3 C51 C52 -164.2(4) . . . .
C47 P3 C51 C52 -53.3(5) . . . .
Ir2 P3 C51 C52 81.2(4) . . . .
C45 P3 C51 C54 77.6(4) . . . .
C47 P3 C51 C54 -171.5(4) . . . .
Ir2 P3 C51 C54 -37.0(4) . . . .
C45 P3 C51 C53 -40.8(5) . . . .
C47 P3 C51 C53 70.1(5) . . . .
Ir2 P3 C51 C53 -155.4(3) . . . .
C46 P4 C55 C56 -160.5(5) . . . .
C59 P4 C55 C56 -49.1(5) . . . .
Ir2 P4 C55 C56 90.7(5) . . . .
C46 P4 C55 C58 82.8(5) . . . .
C59 P4 C55 C58 -165.7(5) . . . .
Ir2 P4 C55 C58 -26.0(5) . . . .
C46 P4 C55 C57 -33.8(8) . . . .
C59 P4 C55 C57 77.7(8) . . . .
Ir2 P4 C55 C57 -142.6(7) . . . .
C46 P4 C59 C62 -54.7(6) . . . .
C55 P4 C59 C62 -167.3(5) . . . .
Ir2 P4 C59 C62 64.5(6) . . . .
C46 P4 C59 C61 66.4(5) . . . .
C55 P4 C59 C61 -46.2(5) . . . .
Ir2 P4 C59 C61 -174.4(3) . . . .
C46 P4 C59 C60 -173.2(5) . . . .
C55 P4 C59 C60 74.2(5) . . . .
Ir2 P4 C59 C60 -54.0(5) . . . .
C74 Ir2 C63 C64 -175.1(5) . . . .
C39 Ir2 C63 C64 -166.7(15) . . . .
P4 Ir2 C63 C64 92.2(5) . . . .
P3 Ir2 C63 C64 -79.2(5) . . . .
C74 Ir2 C63 C76 4.9(4) . . . .
C39 Ir2 C63 C76 13.3(19) . . . .
P4 Ir2 C63 C76 -87.9(4) . . . .
P3 Ir2 C63 C76 100.8(3) . . . .
C76 C63 C64 C65 0.7(8) . . . .
Ir2 C63 C64 C65 -179.4(4) . . . .
C63 C64 C65 C66 0.5(9) . . . .
C64 C65 C66 C67 -0.6(9) . . . .
C65 C66 C67 C76 -0.5(8) . . . .
C65 C66 C67 C68 179.0(6) . . . .
C76 C67 C68 C69 -2.1(9) . . . .
C66 C67 C68 C69 178.4(6) . . . .
C67 C68 C69 C70 -0.8(9) . . . .
C68 C69 C70 C75 2.5(9) . . . .
C68 C69 C70 C71 -177.0(6) . . . .
C75 C70 C71 C72 -0.8(9) . . . .
C69 C70 C71 C72 178.7(6) . . . .
C70 C71 C72 C73 0.4(9) . . . .
C71 C72 C73 C74 0.7(9) . . . .
C72 C73 C74 C75 -1.4(8) . . . .
C72 C73 C74 Ir2 174.0(4) . . . .
C39 Ir2 C74 C73 -0.8(5) . . . .
C63 Ir2 C74 C73 178.2(5) . . . .
P4 Ir2 C74 C73 -83.0(5) . . . .
P3 Ir2 C74 C73 81.0(5) . . . .
C39 Ir2 C74 C75 174.7(4) . . . .
C63 Ir2 C74 C75 -6.3(4) . . . .
P4 Ir2 C74 C75 92.5(4) . . . .
P3 Ir2 C74 C75 -103.5(4) . . . .
C71 C70 C75 C76 178.2(5) . . . .
C69 C70 C75 C76 -1.3(8) . . . .
C71 C70 C75 C74 0.1(8) . . . .
C69 C70 C75 C74 -179.4(5) . . . .
C73 C74 C75 C70 1.0(8) . . . .
Ir2 C74 C75 C70 -175.1(4) . . . .
C73 C74 C75 C76 -177.2(5) . . . .
Ir2 C74 C75 C76 6.7(6) . . . .
C66 C67 C76 C63 1.7(8) . . . .
C68 C67 C76 C63 -177.8(5) . . . .
C66 C67 C76 C75 -177.3(5) . . . .
C68 C67 C76 C75 3.2(8) . . . .
C64 C63 C76 C67 -1.8(8) . . . .
Ir2 C63 C76 C67 178.2(4) . . . .
C64 C63 C76 C75 177.2(5) . . . .
Ir2 C63 C76 C75 -2.7(6) . . . .
C70 C75 C76 C67 -1.6(8) . . . .
C74 C75 C76 C67 176.7(5) . . . .
C70 C75 C76 C63 179.4(5) . . . .
C74 C75 C76 C63 -2.4(7) . . . .
