#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/32/4063221.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_4063221
loop_
_publ_author_name
'Brian T. Sterenberg'
'Hilary A. Jenkins'
'Richard J. Puddephatt'
_publ_section_title
;
 Complexes with Platinum-Iridium Bonds: Stepwise Formation of a PtIr2
 Cluster Complex
;
_journal_name_full               Organometallics
_journal_page_first              219
_journal_page_last               226
_journal_paper_doi               10.1021/om980665y
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C53 H44 F6 Ir O3.5 P5 Pt'
_chemical_formula_weight         1393.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.1924(3)
_cell_length_b                   44.8906(14)
_cell_length_c                   23.3886(8)
_cell_measurement_temperature    294(2)
_cell_volume                     21200.6(10)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius KCD'
_computing_data_reduction        SHEXLTL
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9345
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    5.359
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             10784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.000000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.517
_refine_ls_restrained_S_obs      1.218
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         -14.334
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1328
_refine_ls_wR_factor_obs         0.0798
_reflns_number_observed          5485
_reflns_number_total             9345
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Ccca
_cod_original_formula_sum        'C53 H44 F6 Ir O3.50 P5 Pt'
_cod_database_code               4063221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.265877(14) 0.366806(7) 0.135662(13) 0.04254(11) Uani 1 d . .
Ir1 Ir 0.155254(13) 0.386308(7) 0.076690(14) 0.04186(11) Uani 1 d . .
P1 P 0.30156(9) 0.41580(5) 0.13577(10) 0.0442(5) Uani 1 d . .
P2 P 0.21679(10) 0.32021(5) 0.13103(10) 0.0467(6) Uani 1 d . .
P3 P 0.15936(9) 0.42764(5) 0.13509(9) 0.0448(5) Uani 1 d . .
P4 P 0.17258(9) 0.34443(5) 0.02242(9) 0.0426(5) Uani 1 d . .
O1 O 0.3838(3) 0.3444(2) 0.2033(3) 0.095(2) Uani 1 d . .
O2 O 0.0194(3) 0.3662(2) 0.1158(3) 0.127(3) Uani 1 d . .
O3 O 0.1571(4) 0.4218(2) -0.0333(3) 0.100(3) Uani 1 d . .
C1 C 0.3417(4) 0.3528(2) 0.1768(4) 0.062(3) Uani 1 d . .
C2 C 0.0716(5) 0.3728(2) 0.1038(4) 0.073(3) Uani 1 d . .
C3 C 0.1603(4) 0.4096(2) 0.0089(4) 0.058(2) Uani 1 d . .
C4 C 0.2403(3) 0.4453(2) 0.1229(3) 0.048(2) Uani 1 d . .
H4A H 0.2436(3) 0.4526(2) 0.0840(3) 0.058 Uiso 1 calc R .
H4B H 0.2470(3) 0.4617(2) 0.1490(3) 0.058 Uiso 1 calc R .
C5 C 0.1623(3) 0.3127(2) 0.0692(3) 0.052(2) Uani 1 d . .
H5A H 0.1754(3) 0.2944(2) 0.0501(3) 0.062 Uiso 1 calc R .
H5B H 0.1165(3) 0.3108(2) 0.0814(3) 0.062 Uiso 1 calc R .
C11 C 0.3794(8) 0.4485(4) 0.3094(7) 0.144(6) Uani 1 d . .
H11A H 0.3939(8) 0.4555(4) 0.3447(7) 0.172 Uiso 1 calc R .
C12 C 0.3428(6) 0.4244(3) 0.3064(6) 0.103(4) Uani 1 d . .
H12A H 0.3317(6) 0.4141(3) 0.3396(6) 0.124 Uiso 1 calc R .
C13 C 0.3205(4) 0.4141(2) 0.2540(4) 0.072(3) Uani 1 d . .
H13A H 0.2935(4) 0.3973(2) 0.2530(4) 0.086 Uiso 1 calc R .
C14 C 0.3368(4) 0.4278(2) 0.2034(4) 0.059(2) Uani 1 d . .
C15 C 0.3756(5) 0.4533(2) 0.2040(5) 0.091(3) Uani 1 d . .
H15A H 0.3875(5) 0.4632(2) 0.1706(5) 0.109 Uiso 1 calc R .
C16 C 0.3963(6) 0.4634(3) 0.2598(7) 0.136(6) Uani 1 d . .
H16A H 0.4219(6) 0.4806(3) 0.2625(7) 0.163 Uiso 1 calc R .
C21 C 0.4299(4) 0.4102(2) 0.0975(4) 0.071(3) Uani 1 d . .
H21A H 0.4373(4) 0.4015(2) 0.1330(4) 0.085 Uiso 1 calc R .
C22 C 0.4815(4) 0.4123(2) 0.0583(5) 0.077(3) Uani 1 d . .
H22A H 0.5233(4) 0.4054(2) 0.0681(5) 0.092 Uiso 1 calc R .
C23 C 0.4715(5) 0.4244(2) 0.0065(5) 0.077(3) Uani 1 d . .
H23A H 0.5064(5) 0.4257(2) -0.0194(5) 0.093 Uiso 1 calc R .
C24 C 0.4105(5) 0.4348(2) -0.0085(4) 0.067(3) Uani 1 d . .
H24A H 0.4038(5) 0.4432(2) -0.0444(4) 0.081 Uiso 1 calc R .
C25 C 0.3574(4) 0.4330(2) 0.0307(4) 0.053(2) Uani 1 d . .
H25A H 0.3157(4) 0.4398(2) 0.0202(4) 0.064 Uiso 1 calc R .
C26 C 0.3671(3) 0.4211(2) 0.0838(4) 0.047(2) Uani 1 d . .
C31 C 0.2756(4) 0.2895(2) 0.1276(4) 0.059(2) Uani 1 d . .
C32 C 0.2627(6) 0.2624(3) 0.1525(5) 0.114(4) Uani 1 d . .
H32A H 0.2242(6) 0.2601(3) 0.1740(5) 0.136 Uiso 1 calc R .
C33 C 0.3045(9) 0.2390(3) 0.1467(7) 0.171(7) Uani 1 d . .
H33A H 0.2950(9) 0.2210(3) 0.1647(7) 0.205 Uiso 1 calc R .
C34 C 0.3597(7) 0.2419(3) 0.1149(7) 0.118(5) Uani 1 d . .
H34A H 0.3883(7) 0.2257(3) 0.1109(7) 0.141 Uiso 1 calc R .
C35 C 0.3744(5) 0.2683(3) 0.0884(5) 0.102(4) Uani 1 d . .
H35A H 0.4127(5) 0.2703(3) 0.0666(5) 0.123 Uiso 1 calc R .
C36 C 0.3313(4) 0.2920(2) 0.0947(4) 0.071(3) Uani 1 d . .
H36A H 0.3404(4) 0.3099(2) 0.0764(4) 0.085 Uiso 1 calc R .
C41 C 0.1695(4) 0.3120(2) 0.1962(4) 0.059(2) Uani 1 d . .
C42 C 0.1961(5) 0.3190(3) 0.2462(5) 0.100(4) Uani 1 d . .
H42A H 0.2373(5) 0.3282(3) 0.2472(5) 0.120 Uiso 1 calc R .
C43 C 0.1629(5) 0.3128(3) 0.2975(4) 0.097(4) Uani 1 d . .
H43A H 0.1829(5) 0.3175(3) 0.3322(4) 0.117 Uiso 1 calc R .
C44 C 0.1064(7) 0.3009(4) 0.2971(5) 0.149(7) Uani 1 d . .
H44A H 0.0922(7) 0.2884(4) 0.3264(5) 0.179 Uiso 1 calc R 1
C45 C 0.0658(9) 0.3078(6) 0.2497(10) 0.092(8) Uani 0.50 d P 1
H45A H 0.0199(9) 0.3086(6) 0.2534(10) 0.110 Uiso 0.50 calc PR 1
C45' C 0.0995(9) 0.2802(4) 0.2482(8) 0.059(5) Uani 0.50 d P 2
H45B H 0.0769(9) 0.2623(4) 0.2522(8) 0.070 Uiso 0.50 calc PR 2
C46 C 0.0959(10) 0.3132(5) 0.1977(9) 0.078(6) Uani 0.50 d P 1
H46B H 0.0713(10) 0.3173(5) 0.1650(9) 0.094 Uiso 0.50 calc PR 1
C46' C 0.1264(8) 0.2880(5) 0.1983(8) 0.056(5) Uani 0.50 d P 2
H46A H 0.1163(8) 0.2774(5) 0.1652(8) 0.067 Uiso 0.50 calc PR 2
C51 C 0.1553(4) 0.4239(2) 0.2121(4) 0.052(2) Uani 1 d . .
C52 C 0.1700(4) 0.4468(2) 0.2473(4) 0.070(3) Uani 1 d . .
H52A H 0.1826(4) 0.4649(2) 0.2314(4) 0.084 Uiso 1 calc R .
C53 C 0.1670(5) 0.4442(3) 0.3047(6) 0.099(4) Uani 1 d . .
H53A H 0.1779(5) 0.4604(3) 0.3275(6) 0.119 Uiso 1 calc R .
C54 C 0.1486(8) 0.4188(4) 0.3288(6) 0.132(6) Uani 1 d . .
H54A H 0.1472(8) 0.4172(4) 0.3684(6) 0.159 Uiso 1 calc R .
C55 C 0.1319(6) 0.3954(3) 0.2960(6) 0.123(5) Uani 1 d . .
H55A H 0.1180(6) 0.3777(3) 0.3129(6) 0.148 Uiso 1 calc R .
C56 C 0.1355(5) 0.3975(2) 0.2372(4) 0.081(3) Uani 1 d . .
H56A H 0.1247(5) 0.3812(2) 0.2146(4) 0.097 Uiso 1 calc R .
C61 C 0.0977(4) 0.4565(2) 0.1210(4) 0.052(2) Uani 1 d . .
C62 C 0.1050(4) 0.4763(2) 0.0782(4) 0.065(3) Uani 1 d . .
H62A H 0.1442(4) 0.4764(2) 0.0573(4) 0.079 Uiso 1 calc R .
C63 C 0.0568(5) 0.4963(2) 0.0646(5) 0.085(3) Uani 1 d . .
H63A H 0.0635(5) 0.5095(2) 0.0345(5) 0.102 Uiso 1 calc R .
C64 C -0.0016(5) 0.4972(2) 0.0946(5) 0.077(3) Uani 1 d . .
H64A H -0.0344(5) 0.5110(2) 0.0859(5) 0.093 Uiso 1 calc R .
C65 C -0.0093(5) 0.4775(2) 0.1370(5) 0.084(3) Uani 1 d . .
H65A H -0.0488(5) 0.4773(2) 0.1575(5) 0.101 Uiso 1 calc R .
C66 C 0.0396(4) 0.4574(2) 0.1512(4) 0.065(3) Uani 1 d . .
H66A H 0.0331(4) 0.4443(2) 0.1815(4) 0.078 Uiso 1 calc R .
C71 C 0.1181(4) 0.3394(2) -0.0379(4) 0.047(2) Uani 1 d . .
C72 C 0.1387(5) 0.3472(2) -0.0910(4) 0.075(3) Uani 1 d . .
H72A H 0.1819(5) 0.3540(2) -0.0960(4) 0.090 Uiso 1 calc R .
C73 C 0.0979(6) 0.3454(3) -0.1374(5) 0.096(4) Uani 1 d . .
H73A H 0.1140(6) 0.3508(3) -0.1732(5) 0.115 Uiso 1 calc R .
C74 C 0.0346(6) 0.3360(3) -0.1325(5) 0.094(4) Uani 1 d . .
H74A H 0.0073(6) 0.3345(3) -0.1644(5) 0.112 Uiso 1 calc R .
C75 C 0.0125(5) 0.3289(3) -0.0798(6) 0.101(4) Uani 1 d . .
H75A H -0.0315(5) 0.3233(3) -0.0753(6) 0.121 Uiso 1 calc R .
C76 C 0.0541(4) 0.3298(2) -0.0312(4) 0.072(3) Uani 1 d . .
H76A H 0.0384(4) 0.3240(2) 0.0044(4) 0.086 Uiso 1 calc R .
C81 C 0.2538(4) 0.3386(2) -0.0088(3) 0.043(2) Uani 1 d . .
C82 C 0.2694(4) 0.3112(2) -0.0315(3) 0.058(2) Uani 1 d . .
H82A H 0.2378(4) 0.2961(2) -0.0324(3) 0.070 Uiso 1 calc R .
C83 C 0.3323(5) 0.3061(2) -0.0530(4) 0.069(3) Uani 1 d . .
H83A H 0.3430(5) 0.2875(2) -0.0678(4) 0.083 Uiso 1 calc R .
C84 C 0.3785(5) 0.3281(3) -0.0527(4) 0.071(3) Uani 1 d . .
H84A H 0.4205(5) 0.3245(3) -0.0674(4) 0.086 Uiso 1 calc R .
C85 C 0.3637(4) 0.3550(2) -0.0312(4) 0.067(3) Uani 1 d . .
H85A H 0.3955(4) 0.3700(2) -0.0314(4) 0.080 Uiso 1 calc R .
C86 C 0.3014(4) 0.3607(2) -0.0086(3) 0.055(2) Uani 1 d . .
H86A H 0.2917(4) 0.3793(2) 0.0067(3) 0.067 Uiso 1 calc R .
P5 P 0.2500 0.5000 -0.0621(2) 0.0767(12) Uani 1 d S .
F1 F 0.2589(3) 0.4658(2) -0.0636(3) 0.141(3) Uiso 1 d . .
F2 F 0.2349(6) 0.4958(3) -0.1301(4) 0.101(4) Uiso 0.50 d P .
F3 F 0.3264(3) 0.5033(2) -0.0615(3) 0.128(2) Uiso 1 d . .
F4 F 0.2507(6) 0.5093(2) 0.0049(4) 0.092(4) Uiso 0.50 d P .
P6 P 0.0000 0.2500 0.0775(2) 0.0649(10) Uani 1 d S .
F7 F -0.0077(14) 0.2528(7) 0.1452(5) 0.126(5) Uiso 0.50 d P .
F8 F -0.0018(4) 0.2148(2) 0.0943(5) 0.055(3) Uiso 0.50 d P .
F9 F 0.0000 0.2500 0.0135(6) 0.179(5) Uiso 1 d S .
F10 F 0.0777(4) 0.2496(2) 0.0921(5) 0.061(3) Uiso 0.50 d P .
F8' F 0.0026(6) 0.2157(3) 0.0637(6) 0.101(5) Uiso 0.50 d P 3
F10' F 0.0777(5) 0.2519(3) 0.0618(5) 0.073(4) Uiso 0.50 d P 3
O100 O 0.0000 0.2743(6) -0.2500 0.127(10) Uiso 0.50 d SP .
O101 O -0.0403(11) 0.2767(5) -0.2440(9) 0.059(6) Uiso 0.25 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'
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'
Pt Pt -1.7033 8.3905 '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
C1 Pt1 P1 93.6(3) . .
C1 Pt1 P2 93.9(3) . .
P1 Pt1 P2 172.33(7) . .
C1 Pt1 Ir1 179.1(3) . .
P1 Pt1 Ir1 87.20(5) . .
P2 Pt1 Ir1 85.24(5) . .
C3 Ir1 C2 120.0(4) . .
C3 Ir1 P4 88.9(3) . .
C2 Ir1 P4 93.3(3) . .
C3 Ir1 P3 92.9(3) . .
C2 Ir1 P3 95.3(3) . .
P4 Ir1 P3 168.92(7) . .
C3 Ir1 Pt1 123.1(2) . .
C2 Ir1 Pt1 116.7(3) . .
P4 Ir1 Pt1 83.89(5) . .
P3 Ir1 Pt1 86.00(5) . .
C26 P1 C14 105.0(4) . .
C26 P1 C4 106.7(4) . .
C14 P1 C4 101.1(4) . .
C26 P1 Pt1 110.5(3) . .
C14 P1 Pt1 113.9(3) . .
C4 P1 Pt1 118.4(2) . .
C31 P2 C41 102.9(4) . .
C31 P2 C5 102.4(4) . .
C41 P2 C5 107.6(4) . .
C31 P2 Pt1 114.0(3) . .
C41 P2 Pt1 111.4(3) . .
C5 P2 Pt1 117.2(3) . .
C51 P3 C61 102.4(4) . .
C51 P3 C4 103.6(4) . .
C61 P3 C4 105.9(4) . .
C51 P3 Ir1 120.9(3) . .
C61 P3 Ir1 116.0(3) . .
C4 P3 Ir1 106.6(3) . .
C71 P4 C5 107.8(4) . .
C71 P4 C81 102.6(4) . .
C5 P4 C81 103.5(4) . .
C71 P4 Ir1 116.2(3) . .
C5 P4 Ir1 107.0(3) . .
C81 P4 Ir1 118.7(3) . .
O1 C1 Pt1 176.2(9) . .
O2 C2 Ir1 173.6(10) . .
O3 C3 Ir1 172.3(9) . .
P1 C4 P3 105.3(4) . .
P4 C5 P2 105.1(4) . .
C12 C11 C16 119.6(15) . .
C11 C12 C13 120.4(14) . .
C14 C13 C12 122.3(10) . .
C13 C14 C15 119.9(9) . .
C13 C14 P1 121.5(7) . .
C15 C14 P1 118.3(8) . .
C14 C15 C16 115.5(11) . .
C11 C16 C15 122.3(13) . .
C22 C21 C26 120.4(9) . .
C23 C22 C21 120.7(9) . .
C22 C23 C24 120.3(9) . .
C23 C24 C25 120.0(9) . .
C26 C25 C24 120.3(8) . .
C25 C26 C21 118.3(7) . .
C25 C26 P1 123.8(6) . .
C21 C26 P1 117.7(7) . .
C36 C31 C32 117.9(9) . .
C36 C31 P2 119.9(7) . .
C32 C31 P2 121.8(8) . .
C33 C32 C31 121.7(11) . .
C34 C33 C32 119.7(13) . .
C33 C34 C35 120.7(12) . .
C34 C35 C36 118.8(12) . .
C31 C36 C35 121.1(11) . .
C42 C41 C46' 114.1(11) . .
C42 C41 C46 112.1(12) . .
C42 C41 P2 118.3(7) . .
C46' C41 P2 120.8(10) . .
C46 C41 P2 122.2(10) . .
C41 C42 C43 121.0(9) . .
C44 C43 C42 120.7(11) . .
C43 C44 C45 116.0(14) . .
C43 C44 C45' 110.9(13) . .
C46 C45 C44 118.2(17) . .
C46' C45' C44 118.3(16) . .
C45 C46 C41 117.1(19) . .
C45' C46' C41 119.3(16) . .
C52 C51 C56 117.2(9) . .
C52 C51 P3 121.8(8) . .
C56 C51 P3 121.0(7) . .
C53 C52 C51 122.2(11) . .
C54 C53 C52 120.6(13) . .
C53 C54 C55 120.0(14) . .
C54 C55 C56 120.0(13) . .
C51 C56 C55 119.9(11) . .
C62 C61 C66 117.3(8) . .
C62 C61 P3 121.9(7) . .
C66 C61 P3 120.7(8) . .
C61 C62 C63 122.0(9) . .
C62 C63 C64 121.0(10) . .
C65 C64 C63 117.4(9) . .
C64 C65 C66 121.8(9) . .
C61 C66 C65 120.5(9) . .
C72 C71 C76 118.3(8) . .
C72 C71 P4 119.9(7) . .
C76 C71 P4 121.7(7) . .
C71 C72 C73 121.9(9) . .
C74 C73 C72 121.5(11) . .
C73 C74 C75 117.7(11) . .
C74 C75 C76 122.1(10) . .
C71 C76 C75 118.5(10) . .
C82 C81 C86 119.0(7) . .
C82 C81 P4 119.5(6) . .
C86 C81 P4 121.5(6) . .
C81 C82 C83 119.9(8) . .
C84 C83 C82 120.4(9) . .
C85 C84 C83 120.3(9) . .
C84 C85 C86 120.6(9) . .
C81 C86 C85 119.8(8) . .
F1 P5 F1 177.4(7) . 2_565
F1 P5 F3 91.2(4) . 2_565
F1 P5 F3 88.8(4) 2_565 2_565
F1 P5 F3 88.8(4) . .
F1 P5 F3 91.2(4) 2_565 .
F3 P5 F3 178.9(6) 2_565 .
F1 P5 F4 76.6(5) . 2_565
F1 P5 F4 106.0(5) 2_565 2_565
F3 P5 F4 87.5(5) 2_565 2_565
F3 P5 F4 91.4(5) . 2_565
F1 P5 F4 106.0(5) . .
F1 P5 F4 76.6(5) 2_565 .
F3 P5 F4 91.4(5) 2_565 .
F3 P5 F4 87.5(5) . .
F4 P5 F4 29.8(8) 2_565 .
F1 P5 F2 83.4(6) . .
F1 P5 F2 94.1(7) 2_565 .
F3 P5 F2 79.2(5) 2_565 .
F3 P5 F2 101.9(5) . .
F4 P5 F2 155.7(6) 2_565 .
F4 P5 F2 166.9(7) . .
F1 P5 F2 94.1(7) . 2_565
F1 P5 F2 83.4(6) 2_565 2_565
F3 P5 F2 101.9(5) 2_565 2_565
F3 P5 F2 79.2(5) . 2_565
F4 P5 F2 166.9(7) 2_565 2_565
F4 P5 F2 155.7(6) . 2_565
F2 P5 F2 25.4(8) . 2_565
F2 F2 P5 77.3(4) 2_565 .
F4 F4 P5 75.1(4) 2_565 .
F9 P6 F8' 78.1(6) . .
F9 P6 F8' 78.1(6) . 6_455
F8' P6 F8' 156.2(11) . 6_455
F9 P6 F7 172.8(9) . .
F8' P6 F7 106.5(13) . .
F8' P6 F7 97.1(12) 6_455 .
F9 P6 F7 172.8(9) . 6_455
F8' P6 F7 97.1(12) . 6_455
F8' P6 F7 106.5(13) 6_455 6_455
F7 P6 F7 14.4(19) . 6_455
F9 P6 F10 102.2(4) . 6_455
F8' P6 F10 95.0(6) . 6_455
F8' P6 F10 90.0(6) 6_455 6_455
F7 P6 F10 72.1(10) . 6_455
F7 P6 F10 83.5(11) 6_455 6_455
F9 P6 F10 102.2(4) . .
F8' P6 F10 90.0(6) . .
F8' P6 F10 95.0(6) 6_455 .
F7 P6 F10 83.5(11) . .
F7 P6 F10 72.1(10) 6_455 .
F10 P6 F10 155.6(9) 6_455 .
F9 P6 F10' 76.8(5) . 6_455
F8' P6 F10' 86.3(6) . 6_455
F8' P6 F10' 88.3(6) 6_455 6_455
F7 P6 F10' 97.8(11) . 6_455
F7 P6 F10' 108.5(12) 6_455 6_455
F10 P6 F10' 25.7(5) 6_455 6_455
F10 P6 F10' 176.2(7) . 6_455
F9 P6 F10' 76.8(5) . .
F8' P6 F10' 88.3(6) . .
F8' P6 F10' 86.3(6) 6_455 .
F7 P6 F10' 108.5(12) . .
F7 P6 F10' 97.8(11) 6_455 .
F10 P6 F10' 176.2(7) 6_455 .
F10 P6 F10' 25.7(5) . .
F10' P6 F10' 153.6(9) 6_455 .
F9 P6 F8 103.9(4) . .
F8' P6 F8 26.0(6) . .
F8' P6 F8 176.2(7) 6_455 .
F7 P6 F8 80.5(12) . .
F7 P6 F8 71.8(11) 6_455 .
F10 P6 F8 86.5(5) 6_455 .
F10 P6 F8 87.7(5) . .
F10' P6 F8 89.0(5) 6_455 .
F10' P6 F8 97.3(5) . .
F9 P6 F8 103.9(4) . 6_455
F8' P6 F8 176.2(7) . 6_455
F8' P6 F8 26.0(6) 6_455 6_455
F7 P6 F8 71.8(11) . 6_455
F7 P6 F8 80.5(12) 6_455 6_455
F10 P6 F8 87.7(5) 6_455 6_455
F10 P6 F8 86.5(5) . 6_455
F10' P6 F8 97.3(5) 6_455 6_455
F10' P6 F8 89.0(5) . 6_455
F8 P6 F8 152.1(9) . 6_455
F7 F7 P6 82.8(9) 6_455 .
F8' F8 P6 72.7(17) . .
F10' F10 P6 77.8(13) . .
F8 F8' P6 81.2(17) . .
F10 F10' P6 76.5(13) . .
O101 O100 O101 165.3(58) . 3_554
O100 O101 O101 7.3(29) . 3_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.914(9) .
Pt1 P1 2.314(2) .
Pt1 P2 2.317(2) .
Pt1 Ir1 2.7674(4) .
Ir1 C3 1.903(10) .
Ir1 C2 1.905(10) .
Ir1 P4 2.295(2) .
Ir1 P3 2.305(2) .
P1 C26 1.812(8) .
P1 C14 1.817(9) .
P1 C4 1.835(7) .
P2 C31 1.822(9) .
P2 C41 1.835(9) .
P2 C5 1.848(7) .
P3 C51 1.810(9) .
P3 C61 1.828(9) .
P3 C4 1.839(7) .
P4 C71 1.802(8) .
P4 C5 1.810(8) .
P4 C81 1.815(7) .
O1 C1 1.118(9) .
O2 C2 1.129(9) .
O3 C3 1.131(9) .
C11 C12 1.31(2) .
C11 C16 1.38(2) .
C12 C13 1.385(13) .
C13 C14 1.373(12) .
C14 C15 1.386(11) .
C15 C16 1.44(2) .
C21 C22 1.390(11) .
C21 C26 1.396(10) .
C22 C23 1.344(12) .
C23 C24 1.364(11) .
C24 C25 1.411(10) .
C25 C26 1.368(10) .
C31 C36 1.368(11) .
C31 C32 1.372(13) .
C32 C33 1.356(15) .
C33 C34 1.35(2) .
C34 C35 1.37(2) .
C35 C36 1.380(13) .
C41 C42 1.324(12) .
C41 C46' 1.39(2) .
C41 C46 1.49(2) .
C42 C43 1.403(12) .
C43 C44 1.260(13) .
C44 C45 1.41(2) .
C44 C45' 1.48(2) .
C45 C46 1.38(3) .
C45' C46' 1.33(2) .
C51 C52 1.348(11) .
C51 C56 1.383(12) .
C52 C53 1.349(14) .
C53 C54 1.33(2) .
C54 C55 1.35(2) .
C55 C56 1.379(13) .
C61 C62 1.348(11) .
C61 C66 1.370(11) .
C62 C63 1.358(11) .
C63 C64 1.374(12) .
C64 C65 1.337(12) .
C65 C66 1.379(12) .
C71 C72 1.356(11) .
C71 C76 1.373(10) .
C72 C73 1.365(12) .
C73 C74 1.351(13) .
C74 C75 1.350(14) .
C75 C76 1.412(13) .
C81 C82 1.374(10) .
C81 C86 1.383(9) .
C82 C83 1.385(10) .
C83 C84 1.360(12) .
C84 C85 1.342(12) .
C85 C86 1.388(10) .
P5 F1 1.545(8) .
P5 F1 1.545(8) 2_565
P5 F3 1.550(6) 2_565
P5 F3 1.550(6) .
P5 F4 1.624(10) 2_565
P5 F4 1.624(10) .
P5 F2 1.629(10) .
P5 F2 1.629(10) 2_565
F2 F2 0.72(2) 2_565
F4 F4 0.83(2) 2_565
P6 F9 1.498(13) .
P6 F8' 1.573(14) .
P6 F8' 1.573(14) 6_455
P6 F7 1.595(11) .
P6 F7 1.595(11) 6_455
P6 F10 1.605(9) 6_455
P6 F10 1.605(9) .
P6 F10' 1.613(10) 6_455
P6 F10' 1.613(10) .
P6 F8 1.628(10) .
P6 F8 1.628(10) 6_455
F7 F7 0.40(5) 6_455
F8 F8' 0.72(2) .
F10 F10' 0.716(14) .
O100 O101 0.83(2) .
O100 O101 0.83(2) 3_554
O101 O101 1.65(5) 3_554
