#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:57:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179872 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/68/7016893.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_7016893
loop_
_publ_author_name
'Adams, Jeramie J.'
'Arulsamy, Navamoney'
'Roddick, Dean M.'
_publ_section_title
;
 Acceptor (CF(3))PCPH pincer reactivity with (PPh(3))(3)Ir(CO)H.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10014
_journal_page_last               10019
_journal_paper_doi               10.1039/c1dt10952a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C124 H96 F48 Ir4 O4 P12'
_chemical_formula_sum            'C124 H96 F48 Ir4 O4 P12'
_chemical_formula_weight         3702.45
_chemical_name_common            '[(?-CF3PCPH)Ir(H)(CO)(PPh3)]4'
_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                 117.509(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.067(2)
_cell_length_b                   12.4089(8)
_cell_length_c                   37.446(3)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.57
_cell_volume                     14452.1(17)
_computing_cell_refinement       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_collection       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_reduction
'Bruker SAINT V. 7.34a (Bruker AXS Inc, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42695
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.942
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0468
_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)+(0.0801P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                11014
_reflns_number_total             14702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10952a.txt
_cod_data_source_block           jja94a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        14451.9(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7016893
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 0.398562(8) 0.38643(2) 0.081036(8) 0.02205(9) Uani 1 1 d .
P1 P 0.46061(6) 0.45299(15) 0.08689(6) 0.0250(4) Uani 1 1 d .
P2 P 0.40073(6) 0.26775(15) 0.12637(6) 0.0250(4) Uani 1 1 d .
P3 P 0.33598(6) 0.48601(15) 0.04463(6) 0.0242(4) Uani 1 1 d .
C25 C 0.3865(2) 0.2856(6) 0.0382(2) 0.0296(17) Uani 1 1 d .
O1 O 0.3784(2) 0.2259(5) 0.01268(18) 0.0463(15) Uani 1 1 d .
Ir2 Ir 0.643479(9) 0.80434(2) 0.229723(8) 0.02230(9) Uani 1 1 d .
P4 P 0.33024(6) 0.73342(16) 0.20822(5) 0.0246(4) Uani 1 1 d .
P5 P 0.65618(6) 0.71127(15) 0.18233(6) 0.0252(4) Uani 1 1 d .
P6 P 0.58920(6) 0.92112(15) 0.20933(6) 0.0246(4) Uani 1 1 d .
C26 C 0.6891(3) 0.9066(6) 0.2399(2) 0.0317(17) Uani 1 1 d .
O2 O 0.71527(19) 0.9668(5) 0.24472(19) 0.0486(16) Uani 1 1 d .
C1 C 0.5180(2) 0.6997(6) 0.1493(2) 0.0261(16) Uani 1 1 d .
H1A H 0.5333 0.7009 0.1340 0.031 Uiso 1 1 calc R
C2 C 0.5146(2) 0.7948(6) 0.1683(2) 0.0294(17) Uani 1 1 d .
C3 C 0.4905(2) 0.7916(7) 0.1883(2) 0.0367(19) Uani 1 1 d .
H3A H 0.4866 0.8556 0.2002 0.044 Uiso 1 1 calc R
C4 C 0.4718(2) 0.6962(7) 0.1916(2) 0.0368(19) Uani 1 1 d .
H4A H 0.4557 0.6953 0.2063 0.044 Uiso 1 1 calc R
C5 C 0.4760(2) 0.6042(6) 0.1742(2) 0.0301(17) Uani 1 1 d .
H5A H 0.4629 0.5395 0.1768 0.036 Uiso 1 1 calc R
C6 C 0.4992(2) 0.6044(6) 0.1527(2) 0.0262(16) Uani 1 1 d .
C7 C 0.5059(2) 0.5025(6) 0.1340(2) 0.0275(16) Uani 1 1 d .
H7A H 0.5141 0.4443 0.1543 0.033 Uiso 1 1 calc R
H7B H 0.5308 0.5144 0.1287 0.033 Uiso 1 1 calc R
C8 C 0.4588(3) 0.5641(7) 0.0519(2) 0.038(2) Uani 1 1 d .
F8A F 0.44367(17) 0.5260(5) 0.01376(14) 0.0546(14) Uani 1 1 d .
F8B F 0.43257(18) 0.6408(4) 0.05105(17) 0.0567(14) Uani 1 1 d .
F8C F 0.49665(16) 0.6108(4) 0.06070(15) 0.0532(14) Uani 1 1 d .
C9 C 0.4941(3) 0.3554(7) 0.0738(3) 0.038(2) Uani 1 1 d .
F9A F 0.51146(17) 0.2822(4) 0.10316(16) 0.0529(14) Uani 1 1 d .
F9B F 0.47124(17) 0.3044(5) 0.03970(16) 0.0566(15) Uani 1 1 d .
F9C F 0.52689(16) 0.4020(5) 0.07039(17) 0.0569(15) Uani 1 1 d .
C10 C 0.5360(2) 0.8963(6) 0.1655(2) 0.0299(17) Uani 1 1 d .
H10A H 0.5168 0.9579 0.1627 0.036 Uiso 1 1 calc R
H10B H 0.5397 0.8934 0.1408 0.036 Uiso 1 1 calc R
C11 C 0.5725(2) 0.9697(6) 0.2485(3) 0.0350(18) Uani 1 1 d .
F11A F 0.56835(17) 0.8853(4) 0.26900(15) 0.0474(13) Uani 1 1 d .
F11B F 0.53532(15) 1.0231(4) 0.23391(14) 0.0453(12) Uani 1 1 d .
F11C F 0.60203(16) 1.0343(4) 0.27497(15) 0.0530(14) Uani 1 1 d .
C12 C 0.5977(3) 1.0611(6) 0.1948(3) 0.0361(19) Uani 1 1 d .
F12A F 0.56740(17) 1.1328(4) 0.19055(18) 0.0572(15) Uani 1 1 d .
F12B F 0.63454(18) 1.1033(4) 0.2220(2) 0.073(2) Uani 1 1 d .
F12C F 0.5981(2) 1.0597(4) 0.15981(19) 0.0654(17) Uani 1 1 d .
C13 C 0.3695(2) 0.4830(6) 0.1745(2) 0.0280(16) Uani 1 1 d .
H13A H 0.3459 0.4906 0.1485 0.034 Uiso 1 1 calc R
C14 C 0.3894(2) 0.3813(6) 0.1865(2) 0.0262(16) Uani 1 1 d .
C15 C 0.4230(3) 0.3696(7) 0.2243(2) 0.0345(18) Uani 1 1 d .
H15A H 0.4362 0.3013 0.2331 0.041 Uiso 1 1 calc R
C16 C 0.4378(3) 0.4590(7) 0.2500(2) 0.0367(19) Uani 1 1 d .
H16A H 0.4614 0.4512 0.2761 0.044 Uiso 1 1 calc R
C17 C 0.4183(2) 0.5574(7) 0.2379(2) 0.0320(18) Uani 1 1 d .
H17A H 0.4284 0.6175 0.2555 0.038 Uiso 1 1 calc R
C18 C 0.3832(2) 0.5696(6) 0.1989(2) 0.0256(15) Uani 1 1 d .
C19 C 0.3624(2) 0.6775(6) 0.1849(2) 0.0293(17) Uani 1 1 d .
H19A H 0.3434 0.6728 0.1555 0.035 Uiso 1 1 calc R
H19B H 0.3853 0.7301 0.1891 0.035 Uiso 1 1 calc R
C20 C 0.2876(3) 0.6267(7) 0.1922(2) 0.0361(19) Uani 1 1 d .
F20A F 0.27835(15) 0.5768(4) 0.15678(14) 0.0462(12) Uani 1 1 d .
F20B F 0.24999(15) 0.6669(5) 0.18735(16) 0.0516(13) Uani 1 1 d .
F20C F 0.29878(16) 0.5489(4) 0.21984(14) 0.0465(12) Uani 1 1 d .
C21 C 0.2987(3) 0.8308(7) 0.1665(2) 0.039(2) Uani 1 1 d .
F21A F 0.27004(17) 0.8866(4) 0.17310(16) 0.0582(15) Uani 1 1 d .
F21B F 0.32539(17) 0.9014(4) 0.16250(15) 0.0521(13) Uani 1 1 d .
F21C F 0.27601(17) 0.7848(4) 0.12988(14) 0.0527(14) Uani 1 1 d .
C22 C 0.3732(2) 0.2853(6) 0.1577(2) 0.0276(16) Uani 1 1 d .
H22A H 0.3421 0.2945 0.1397 0.033 Uiso 1 1 calc R
H22B H 0.3770 0.2188 0.1736 0.033 Uiso 1 1 calc R
C23 C 0.3792(3) 0.1293(6) 0.1067(3) 0.0353(19) Uani 1 1 d .
F23A F 0.39892(17) 0.0855(4) 0.08653(16) 0.0517(14) Uani 1 1 d .
F23B F 0.38286(19) 0.0565(4) 0.13466(16) 0.0547(14) Uani 1 1 d .
F23C F 0.33743(15) 0.1366(4) 0.08042(17) 0.0534(14) Uani 1 1 d .
C24 C 0.4556(3) 0.2191(7) 0.1657(3) 0.039(2) Uani 1 1 d .
F24A F 0.45512(15) 0.1553(4) 0.19448(14) 0.0461(12) Uani 1 1 d .
F24B F 0.47467(15) 0.1609(4) 0.14773(15) 0.0478(13) Uani 1 1 d .
F24C F 0.48114(14) 0.3017(4) 0.18392(14) 0.0413(12) Uani 1 1 d .
C27 C 0.3401(3) 0.6332(6) 0.0510(2) 0.0333(18) Uani 1 1 d .
C28 C 0.3118(3) 0.6994(6) 0.0191(3) 0.050(3) Uani 1 1 d .
H28A H 0.2921 0.6686 -0.0059 0.060 Uiso 1 1 calc R
C29 C 0.3131(4) 0.8094(7) 0.0247(4) 0.072(4) Uani 1 1 d .
H29A H 0.2949 0.8547 0.0031 0.087 Uiso 1 1 calc R
C30 C 0.3408(3) 0.8546(7) 0.0616(3) 0.061(3) Uani 1 1 d .
H30A H 0.3404 0.9303 0.0654 0.073 Uiso 1 1 calc R
C31 C 0.3692(3) 0.7894(6) 0.0933(3) 0.046(2) Uani 1 1 d .
H31A H 0.3888 0.8205 0.1182 0.055 Uiso 1 1 calc R
C32 C 0.3683(3) 0.6793(6) 0.0876(3) 0.0370(19) Uani 1 1 d .
H32A H 0.3872 0.6344 0.1091 0.044 Uiso 1 1 calc R
C33 C 0.3110(2) 0.4718(6) -0.0101(2) 0.0270(16) Uani 1 1 d .
C34 C 0.3368(3) 0.4608(8) -0.0288(2) 0.043(2) Uani 1 1 d .
H34A H 0.3672 0.4585 -0.0130 0.051 Uiso 1 1 calc R
C35 C 0.3189(3) 0.4531(8) -0.0700(2) 0.050(2) Uani 1 1 d .
H35A H 0.3372 0.4463 -0.0823 0.060 Uiso 1 1 calc R
C36 C 0.2749(3) 0.4552(7) -0.0939(2) 0.042(2) Uani 1 1 d .
H36A H 0.2628 0.4478 -0.1223 0.051 Uiso 1 1 calc R
C37 C 0.2493(3) 0.4679(6) -0.0761(2) 0.0365(19) Uani 1 1 d .
H37A H 0.2190 0.4725 -0.0921 0.044 Uiso 1 1 calc R
C38 C 0.2672(2) 0.4745(6) -0.0339(2) 0.0303(17) Uani 1 1 d .
H38A H 0.2488 0.4809 -0.0217 0.036 Uiso 1 1 calc R
C39 C 0.2904(2) 0.4551(6) 0.0542(2) 0.0274(16) Uani 1 1 d .
C40 C 0.2739(3) 0.3496(7) 0.0463(2) 0.0386(19) Uani 1 1 d .
H40A H 0.2887 0.2950 0.0398 0.046 Uiso 1 1 calc R
C41 C 0.2362(3) 0.3250(7) 0.0480(3) 0.039(2) Uani 1 1 d .
H41A H 0.2246 0.2544 0.0414 0.047 Uiso 1 1 calc R
C42 C 0.2156(3) 0.4011(8) 0.0592(3) 0.048(2) Uani 1 1 d .
H42A H 0.1901 0.3831 0.0607 0.057 Uiso 1 1 calc R
C43 C 0.2324(3) 0.5068(8) 0.0685(3) 0.045(2) Uani 1 1 d .
H43A H 0.2187 0.5603 0.0767 0.053 Uiso 1 1 calc R
C44 C 0.2691(2) 0.5300(7) 0.0656(2) 0.0351(18) Uani 1 1 d .
H44A H 0.2804 0.6011 0.0717 0.042 Uiso 1 1 calc R
C45 C 0.7093(2) 0.7368(6) 0.1861(2) 0.0284(16) Uani 1 1 d .
C46 C 0.7448(3) 0.7261(8) 0.2239(3) 0.046(2) Uani 1 1 d .
H46A H 0.7410 0.7036 0.2463 0.055 Uiso 1 1 calc R
C47 C 0.7859(3) 0.7483(9) 0.2290(3) 0.053(3) Uani 1 1 d .
H47A H 0.8102 0.7409 0.2547 0.063 Uiso 1 1 calc R
C48 C 0.7911(3) 0.7815(8) 0.1961(3) 0.050(2) Uani 1 1 d .
H48A H 0.8192 0.7964 0.1995 0.060 Uiso 1 1 calc R
C49 C 0.7575(3) 0.7928(9) 0.1602(3) 0.063(3) Uani 1 1 d .
H49A H 0.7619 0.8152 0.1381 0.075 Uiso 1 1 calc R
C50 C 0.7154(3) 0.7720(9) 0.1541(3) 0.055(3) Uani 1 1 d .
H50A H 0.6916 0.7821 0.1283 0.066 Uiso 1 1 calc R
C51 C 0.6202(3) 0.7440(6) 0.1296(2) 0.0303(17) Uani 1 1 d .
C52 C 0.6003(3) 0.6680(7) 0.0997(2) 0.0372(19) Uani 1 1 d .
H52A H 0.6033 0.5936 0.1064 0.045 Uiso 1 1 calc R
C53 C 0.5757(3) 0.6996(8) 0.0600(3) 0.047(2) Uani 1 1 d .
H53A H 0.5623 0.6469 0.0395 0.057 Uiso 1 1 calc R
C54 C 0.5710(4) 0.8046(9) 0.0505(3) 0.062(3) Uani 1 1 d .
H54A H 0.5542 0.8258 0.0232 0.074 Uiso 1 1 calc R
C55 C 0.5899(4) 0.8815(8) 0.0793(3) 0.065(3) Uani 1 1 d .
H55A H 0.5863 0.9556 0.0721 0.078 Uiso 1 1 calc R
C56 C 0.6141(3) 0.8515(7) 0.1186(3) 0.048(2) Uani 1 1 d .
H56A H 0.6269 0.9055 0.1386 0.058 Uiso 1 1 calc R
C57 C 0.6531(2) 0.5641(6) 0.1816(2) 0.0291(17) Uani 1 1 d .
C58 C 0.6782(3) 0.5007(7) 0.1703(3) 0.047(2) Uani 1 1 d .
H58A H 0.6996 0.5336 0.1652 0.056 Uiso 1 1 calc R
C59 C 0.6725(3) 0.3917(6) 0.1663(3) 0.051(3) Uani 1 1 d .
H59A H 0.6909 0.3493 0.1597 0.061 Uiso 1 1 calc R
C60 C 0.6402(3) 0.3426(7) 0.1719(3) 0.051(2) Uani 1 1 d .
H60A H 0.6352 0.2675 0.1672 0.062 Uiso 1 1 calc R
C61 C 0.6159(3) 0.4014(6) 0.1841(3) 0.040(2) Uani 1 1 d .
H61A H 0.5947 0.3674 0.1893 0.048 Uiso 1 1 calc R
C62 C 0.6223(2) 0.5135(6) 0.1889(2) 0.0325(18) Uani 1 1 d .
H62A H 0.6051 0.5551 0.1972 0.039 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
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
C25 Ir1 P2 97.0(2) . .
C25 Ir1 P1 98.7(2) . .
P2 Ir1 P1 118.71(7) . .
C25 Ir1 P3 94.1(2) . .
P2 Ir1 P3 119.26(7) . .
P1 Ir1 P3 118.09(7) . .
C25 Ir1 Ir2 130.3(2) . .
P2 Ir1 Ir2 102.40(5) . .
P1 Ir1 Ir2 32.27(5) . .
P3 Ir1 Ir2 114.31(5) . .
C25 Ir1 Ir2 159.2(2) . 2_655
P2 Ir1 Ir2 75.67(5) . 2_655
P1 Ir1 Ir2 101.86(5) . 2_655
P3 Ir1 Ir2 73.52(5) . 2_655
Ir2 Ir1 Ir2 70.553(5) . 2_655
C25 Ir1 Ir1 135.8(2) . 2_655
P2 Ir1 Ir1 50.39(5) . 2_655
P1 Ir1 Ir1 79.03(5) . 2_655
P3 Ir1 Ir1 126.20(5) . 2_655
Ir2 Ir1 Ir1 53.349(3) . 2_655
Ir2 Ir1 Ir1 52.722(5) 2_655 2_655
C7 P1 C8 99.1(4) . .
C7 P1 C9 95.6(3) . .
C8 P1 C9 96.5(4) . .
C7 P1 Ir1 125.6(2) . .
C8 P1 Ir1 118.9(3) . .
C9 P1 Ir1 115.3(3) . .
C22 P2 C23 97.2(3) . .
C22 P2 C24 100.6(4) . .
C23 P2 C24 95.3(4) . .
C22 P2 Ir1 124.4(2) . .
C23 P2 Ir1 116.0(3) . .
C24 P2 Ir1 117.9(3) . .
C33 P3 C39 100.9(3) . .
C33 P3 C27 102.1(3) . .
C39 P3 C27 101.9(4) . .
C33 P3 Ir1 116.0(2) . .
C39 P3 Ir1 116.5(2) . .
C27 P3 Ir1 117.0(3) . .
O1 C25 Ir1 178.5(7) . .
C26 Ir2 P6 97.9(2) . .
C26 Ir2 P4 98.4(2) . 2_655
P6 Ir2 P4 119.14(7) . 2_655
C26 Ir2 P5 92.5(2) . .
P6 Ir2 P5 119.71(7) . .
P4 Ir2 P5 117.59(7) 2_655 .
C26 Ir2 Ir1 158.2(2) . .
P6 Ir2 Ir1 75.66(5) . .
P4 Ir2 Ir1 102.93(5) 2_655 .
P5 Ir2 Ir1 73.58(5) . .
C26 Ir2 Ir1 127.9(2) . 2_655
P6 Ir2 Ir1 102.12(5) . 2_655
P4 Ir2 Ir1 30.58(5) 2_655 2_655
P5 Ir2 Ir1 116.85(5) . 2_655
Ir1 Ir2 Ir1 73.929(6) . 2_655
C26 Ir2 Ir2 135.0(2) . 2_655
P6 Ir2 Ir2 49.24(5) . 2_655
P4 Ir2 Ir2 79.58(5) 2_655 2_655
P5 Ir2 Ir2 128.58(5) . 2_655
Ir1 Ir2 Ir2 55.057(5) . 2_655
Ir1 Ir2 Ir2 54.390(3) 2_655 2_655
C19 P4 C20 98.8(4) . .
C19 P4 C21 95.8(4) . .
C20 P4 C21 96.5(4) . .
C19 P4 Ir2 126.0(3) . 2_655
C20 P4 Ir2 119.5(3) . 2_655
C21 P4 Ir2 114.3(3) . 2_655
C45 P5 C57 103.0(3) . .
C45 P5 C51 102.4(3) . .
C57 P5 C51 101.5(3) . .
C45 P5 Ir2 113.7(2) . .
C57 P5 Ir2 118.4(2) . .
C51 P5 Ir2 115.7(2) . .
C10 P6 C12 97.2(3) . .
C10 P6 C11 101.1(4) . .
C12 P6 C11 94.3(4) . .
C10 P6 Ir2 123.1(3) . .
C12 P6 Ir2 118.3(3) . .
C11 P6 Ir2 117.3(3) . .
O2 C26 Ir2 178.0(7) . .
C6 C1 C2 121.0(7) . .
C6 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
C3 C2 C1 118.0(7) . .
C3 C2 C10 121.4(7) . .
C1 C2 C10 120.6(7) . .
C2 C3 C4 120.8(7) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 121.0(7) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 120.1(7) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C1 C6 C5 119.0(7) . .
C1 C6 C7 119.3(6) . .
C5 C6 C7 121.7(7) . .
C6 C7 P1 118.0(5) . .
C6 C7 H7A 107.8 . .
P1 C7 H7A 107.8 . .
C6 C7 H7B 107.8 . .
P1 C7 H7B 107.8 . .
H7A C7 H7B 107.1 . .
F8B C8 F8C 107.2(7) . .
F8B C8 F8A 107.3(7) . .
F8C C8 F8A 105.7(7) . .
F8B C8 P1 110.2(6) . .
F8C C8 P1 115.8(6) . .
F8A C8 P1 110.4(6) . .
F9B C9 F9A 108.2(7) . .
F9B C9 F9C 106.3(7) . .
F9A C9 F9C 106.5(7) . .
F9B C9 P1 112.7(6) . .
F9A C9 P1 108.7(5) . .
F9C C9 P1 114.0(6) . .
C2 C10 P6 114.2(5) . .
C2 C10 H10A 108.7 . .
P6 C10 H10A 108.7 . .
C2 C10 H10B 108.7 . .
P6 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
F11C C11 F11B 106.5(6) . .
F11C C11 F11A 107.2(7) . .
F11B C11 F11A 106.0(6) . .
F11C C11 P6 110.9(5) . .
F11B C11 P6 115.6(6) . .
F11A C11 P6 110.2(5) . .
F12C C12 F12B 108.4(7) . .
F12C C12 F12A 105.3(7) . .
F12B C12 F12A 105.5(7) . .
F12C C12 P6 110.5(5) . .
F12B C12 P6 111.6(6) . .
F12A C12 P6 115.1(6) . .
C18 C13 C14 122.1(7) . .
C18 C13 H13A 119.0 . .
C14 C13 H13A 119.0 . .
C15 C14 C13 119.1(7) . .
C15 C14 C22 120.6(7) . .
C13 C14 C22 120.4(6) . .
C14 C15 C16 119.7(7) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C17 C16 C15 120.5(7) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C16 C17 C18 120.0(7) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C13 C18 C17 118.6(7) . .
C13 C18 C19 120.8(7) . .
C17 C18 C19 120.5(7) . .
C18 C19 P4 118.2(5) . .
C18 C19 H19A 107.8 . .
P4 C19 H19A 107.8 . .
C18 C19 H19B 107.8 . .
P4 C19 H19B 107.8 . .
H19A C19 H19B 107.1 . .
F20C C20 F20B 107.0(7) . .
F20C C20 F20A 106.2(6) . .
F20B C20 F20A 105.0(6) . .
F20C C20 P4 111.0(5) . .
F20B C20 P4 111.7(6) . .
F20A C20 P4 115.4(6) . .
F21A C21 F21B 107.8(7) . .
F21A C21 F21C 105.5(6) . .
F21B C21 F21C 106.0(7) . .
F21A C21 P4 112.6(6) . .
F21B C21 P4 109.8(6) . .
F21C C21 P4 114.6(6) . .
C14 C22 P2 114.2(5) . .
C14 C22 H22A 108.7 . .
P2 C22 H22A 108.7 . .
C14 C22 H22B 108.7 . .
P2 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
F23C C23 F23B 107.1(7) . .
F23C C23 F23A 106.7(7) . .
F23B C23 F23A 106.0(6) . .
F23C C23 P2 109.3(5) . .
F23B C23 P2 115.5(6) . .
F23A C23 P2 111.8(5) . .
F24C C24 F24A 107.4(7) . .
F24C C24 F24B 107.2(7) . .
F24A C24 F24B 106.0(6) . .
F24C C24 P2 110.8(5) . .
F24A C24 P2 115.2(6) . .
F24B C24 P2 109.9(6) . .
C32 C27 C28 119.8(7) . .
C32 C27 P3 120.9(6) . .
C28 C27 P3 119.1(6) . .
C29 C28 C27 119.1(8) . .
C29 C28 H28A 120.4 . .
C27 C28 H28A 120.4 . .
C28 C29 C30 120.7(9) . .
C28 C29 H29A 119.6 . .
C30 C29 H29A 119.6 . .
C29 C30 C31 120.4(8) . .
C29 C30 H30A 119.8 . .
C31 C30 H30A 119.8 . .
C32 C31 C30 119.0(8) . .
C32 C31 H31A 120.5 . .
C30 C31 H31A 120.5 . .
C31 C32 C27 120.9(8) . .
C31 C32 H32A 119.5 . .
C27 C32 H32A 119.5 . .
C38 C33 C34 118.2(7) . .
C38 C33 P3 122.4(6) . .
C34 C33 P3 119.3(6) . .
C35 C34 C33 120.5(8) . .
C35 C34 H34A 119.7 . .
C33 C34 H34A 119.7 . .
C34 C35 C36 121.3(8) . .
C34 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C37 C36 C35 118.7(7) . .
C37 C36 H36A 120.7 . .
C35 C36 H36A 120.7 . .
C36 C37 C38 120.5(8) . .
C36 C37 H37A 119.8 . .
C38 C37 H37A 119.8 . .
C33 C38 C37 120.7(7) . .
C33 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C44 C39 C40 117.7(7) . .
C44 C39 P3 124.4(6) . .
C40 C39 P3 117.7(6) . .
C41 C40 C39 120.2(8) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C42 C41 C40 120.8(8) . .
C42 C41 H41A 119.6 . .
C40 C41 H41A 119.6 . .
C41 C42 C43 119.8(8) . .
C41 C42 H42A 120.1 . .
C43 C42 H42A 120.1 . .
C44 C43 C42 118.3(8) . .
C44 C43 H43A 120.8 . .
C42 C43 H43A 120.8 . .
C43 C44 C39 123.0(8) . .
C43 C44 H44A 118.5 . .
C39 C44 H44A 118.5 . .
C50 C45 C46 119.0(8) . .
C50 C45 P5 123.3(7) . .
C46 C45 P5 117.6(6) . .
C47 C46 C45 120.3(8) . .
C47 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
C48 C47 C46 119.3(9) . .
C48 C47 H47A 120.4 . .
C46 C47 H47A 120.4 . .
C49 C48 C47 120.9(9) . .
C49 C48 H48A 119.6 . .
C47 C48 H48A 119.6 . .
C48 C49 C50 121.3(9) . .
C48 C49 H49A 119.4 . .
C50 C49 H49A 119.4 . .
C45 C50 C49 119.3(9) . .
C45 C50 H50A 120.4 . .
C49 C50 H50A 120.4 . .
C52 C51 C56 117.7(8) . .
C52 C51 P5 124.1(6) . .
C56 C51 P5 118.1(6) . .
C51 C52 C53 120.5(8) . .
C51 C52 H52A 119.8 . .
C53 C52 H52A 119.8 . .
C54 C53 C52 119.8(9) . .
C54 C53 H53A 120.1 . .
C52 C53 H53A 120.1 . .
C53 C54 C55 121.1(9) . .
C53 C54 H54A 119.5 . .
C55 C54 H54A 119.5 . .
C54 C55 C56 119.7(10) . .
C54 C55 H55A 120.1 . .
C56 C55 H55A 120.1 . .
C55 C56 C51 121.2(9) . .
C55 C56 H56A 119.4 . .
C51 C56 H56A 119.4 . .
C62 C57 C58 117.9(7) . .
C62 C57 P5 119.9(6) . .
C58 C57 P5 121.9(6) . .
C59 C58 C57 121.0(8) . .
C59 C58 H58A 119.5 . .
C57 C58 H58A 119.5 . .
C58 C59 C60 120.5(8) . .
C58 C59 H59A 119.8 . .
C60 C59 H59A 119.8 . .
C61 C60 C59 120.1(8) . .
C61 C60 H60A 120.0 . .
C59 C60 H60A 120.0 . .
C60 C61 C62 119.2(8) . .
C60 C61 H61A 120.4 . .
C62 C61 H61A 120.4 . .
C57 C62 C61 121.2(8) . .
C57 C62 H62A 119.4 . .
C61 C62 H62A 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C25 1.920(8) .
Ir1 P2 2.222(2) .
Ir1 P1 2.241(2) .
Ir1 P3 2.331(2) .
P1 C7 1.851(7) .
P1 C8 1.882(8) .
P1 C9 1.902(8) .
P2 C22 1.842(7) .
P2 C23 1.884(8) .
P2 C24 1.901(9) .
P3 C33 1.829(7) .
P3 C39 1.833(8) .
P3 C27 1.839(7) .
C25 O1 1.137(9) .
Ir2 C26 1.935(8) .
Ir2 P6 2.228(2) .
Ir2 P4 2.246(2) 2_655
Ir2 P5 2.326(2) .
P4 C19 1.850(7) .
P4 C20 1.876(8) .
P4 C21 1.878(8) .
P4 Ir2 2.246(2) 2_655
P5 C45 1.828(8) .
P5 C57 1.829(8) .
P5 C51 1.830(8) .
P6 C10 1.856(8) .
P6 C12 1.885(8) .
P6 C11 1.909(8) .
C26 O2 1.133(9) .
C1 C6 1.386(10) .
C1 C2 1.409(10) .
C1 H1A 0.9500 .
C2 C3 1.366(11) .
C2 C10 1.494(10) .
C3 C4 1.388(11) .
C3 H3A 0.9500 .
C4 C5 1.356(11) .
C4 H4A 0.9500 .
C5 C6 1.387(10) .
C5 H5A 0.9500 .
C6 C7 1.515(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 F8B 1.314(10) .
C8 F8C 1.342(9) .
C8 F8A 1.359(9) .
C9 F9B 1.313(9) .
C9 F9A 1.338(10) .
C9 F9C 1.345(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 F11C 1.323(9) .
C11 F11B 1.334(9) .
C11 F11A 1.346(9) .
C12 F12C 1.317(10) .
C12 F12B 1.328(9) .
C12 F12A 1.337(9) .
C13 C18 1.347(10) .
C13 C14 1.410(10) .
C13 H13A 0.9500 .
C14 C15 1.369(10) .
C14 C22 1.530(10) .
C15 C16 1.402(11) .
C15 H15A 0.9500 .
C16 C17 1.370(11) .
C16 H16A 0.9500 .
C17 C18 1.417(10) .
C17 H17A 0.9500 .
C18 C19 1.499(10) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 F20C 1.334(10) .
C20 F20B 1.342(9) .
C20 F20A 1.361(9) .
C21 F21A 1.333(9) .
C21 F21B 1.341(10) .
C21 F21C 1.353(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 F23C 1.339(9) .
C23 F23B 1.345(9) .
C23 F23A 1.349(9) .
C24 F24C 1.324(9) .
C24 F24A 1.344(9) .
C24 F24B 1.356(10) .
C27 C32 1.390(11) .
C27 C28 1.411(11) .
C28 C29 1.379(12) .
C28 H28A 0.9500 .
C29 C30 1.387(14) .
C29 H29A 0.9500 .
C30 C31 1.402(13) .
C30 H30A 0.9500 .
C31 C32 1.381(11) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C38 1.375(10) .
C33 C34 1.382(11) .
C34 C35 1.374(11) .
C34 H34A 0.9500 .
C35 C36 1.383(12) .
C35 H35A 0.9500 .
C36 C37 1.354(11) .
C36 H36A 0.9500 .
C37 C38 1.407(10) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C44 1.378(10) .
C39 C40 1.406(11) .
C40 C41 1.388(11) .
C40 H40A 0.9500 .
C41 C42 1.367(12) .
C41 H41A 0.9500 .
C42 C43 1.413(13) .
C42 H42A 0.9500 .
C43 C44 1.371(11) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C50 1.385(11) .
C45 C46 1.394(11) .
C46 C47 1.392(12) .
C46 H46A 0.9500 .
C47 C48 1.388(13) .
C47 H47A 0.9500 .
C48 C49 1.325(13) .
C48 H48A 0.9500 .
C49 C50 1.408(13) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 C52 1.382(11) .
C51 C56 1.384(11) .
C52 C53 1.389(12) .
C52 H52A 0.9500 .
C53 C54 1.341(14) .
C53 H53A 0.9500 .
C54 C55 1.361(15) .
C54 H54A 0.9500 .
C55 C56 1.367(12) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C62 1.378(10) .
C57 C58 1.386(11) .
C58 C59 1.365(11) .
C58 H58A 0.9500 .
C59 C60 1.385(13) .
C59 H59A 0.9500 .
C60 C61 1.351(13) .
C60 H60A 0.9500 .
C61 C62 1.408(11) .
C61 H61A 0.9500 .
C62 H62A 0.9500 .
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
C1 C6 C7 P1 -105.1(7)
C1 C10 C11 P6 93.2(5)
C13 C14 C22 P2 91.7(7)
C13 C18 C19 P4 111.3(7)
