data_03src0783

#Prof. D. Bruce
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C22 H20 F5 N O4 Pt'
_chemical_formula_sum
 'C22 H20 F5 N O4 Pt'
_chemical_formula_weight          652.48
 
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'
 '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'
 'Pt'  'Pt'  -1.7033   8.3905
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_Symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    14.5057(3)
_cell_length_b                    11.5897(3)
_cell_length_c                    26.1769(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.3040(10)
_cell_angle_gamma                 90.00
_cell_volume                      4299.69(17)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     10143
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Cone
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.016
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2512
_exptl_absorpt_coefficient_mu     6.600
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.1097
_exptl_absorpt_correction_T_max   0.5582
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             49368
_diffrn_reflns_av_R_equivalents   0.0798
_diffrn_reflns_av_sigmaI/netI     0.0481
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.48
_reflns_number_total              9807
_reflns_number_gt                 8166
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WinGX (Farrugia, 1999)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0168P)²+20.3694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9807
_refine_ls_number_parameters      601
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0504
_refine_ls_R_factor_gt            0.0356
_refine_ls_wR_factor_ref          0.0762
_refine_ls_wR_factor_gt           0.0716
_refine_ls_goodness_of_fit_ref    1.119
_refine_ls_restrained_S_all       1.119
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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
Pt1 Pt 0.613407(13) 0.181903(18) 0.226562(7) 0.01433(6) Uani 1 1 d . . .
Pt2 Pt 0.114472(13) 0.006559(18) 0.214418(7) 0.01442(6) Uani 1 1 d . . .
C1 C 0.5928(4) 0.1552(5) 0.29751(19) 0.0165(11) Uani 1 1 d . . .
C2 C 0.5826(3) 0.0377(5) 0.3091(2) 0.0183(11) Uani 1 1 d . . .
C3 C 0.5670(4) 0.0039(5) 0.3579(2) 0.0228(12) Uani 1 1 d . . .
H3 H 0.5592 -0.0754 0.3652 0.027 Uiso 1 1 calc R . .
C4 C 0.5629(4) 0.0852(5) 0.3949(2) 0.0236(12) Uani 1 1 d . . .
H4 H 0.5516 0.0628 0.4279 0.028 Uiso 1 1 calc R . .
C5 C 0.5755(4) 0.2023(5) 0.3841(2) 0.0225(12) Uani 1 1 d . . .
C6 C 0.5890(4) 0.2371(5) 0.33519(19) 0.0170(11) Uani 1 1 d . . .
H6 H 0.5956 0.3167 0.3279 0.020 Uiso 1 1 calc R . .
C7 C 0.5874(4) -0.0379(5) 0.2665(2) 0.0180(11) Uani 1 1 d . . .
H7 H 0.5830 -0.1193 0.2697 0.022 Uiso 1 1 calc R . .
C8 C 0.6027(3) -0.0592(5) 0.1783(2) 0.0173(11) Uani 1 1 d . . .
C9 C 0.5513(4) -0.0250(5) 0.1295(2) 0.0209(12) Uani 1 1 d . . .
H9 H 0.5149 0.0437 0.1263 0.025 Uiso 1 1 calc R . .
C10 C 0.5532(4) -0.0904(5) 0.0862(2) 0.0226(12) Uani 1 1 d . . .
H10 H 0.5168 -0.0675 0.0531 0.027 Uiso 1 1 calc R . .
C11 C 0.6078(4) -0.1901(5) 0.0901(2) 0.0232(12) Uani 1 1 d . . .
C12 C 0.6607(4) -0.2234(5) 0.1386(2) 0.0199(11) Uani 1 1 d . . .
H12 H 0.6986 -0.2909 0.1416 0.024 Uiso 1 1 calc R . .
C13 C 0.6578(3) -0.1571(5) 0.1826(2) 0.0174(11) Uani 1 1 d . . .
H13 H 0.6940 -0.1796 0.2158 0.021 Uiso 1 1 calc R . .
C14 C 0.5961(5) 0.3932(6) 0.4176(2) 0.0330(15) Uani 1 1 d . . .
H14A H 0.6611 0.3980 0.4127 0.049 Uiso 1 1 calc R . .
H14B H 0.5904 0.4373 0.4487 0.049 Uiso 1 1 calc R . .
H14C H 0.5531 0.4252 0.3868 0.049 Uiso 1 1 calc R . .
C15 C 0.6511(5) -0.3581(6) 0.0490(2) 0.0370(16) Uani 1 1 d . . .
H15A H 0.7184 -0.3472 0.0638 0.056 Uiso 1 1 calc R . .
H15B H 0.6430 -0.3929 0.0142 0.056 Uiso 1 1 calc R . .
H15C H 0.6238 -0.4091 0.0717 0.056 Uiso 1 1 calc R . .
N1 N 0.5981(3) 0.0104(4) 0.22314(16) 0.0183(9) Uani 1 1 d . . .
O1 O 0.5726(3) 0.2760(4) 0.42414(14) 0.0289(10) Uani 1 1 d . . .
O2 O 0.6044(3) -0.2492(4) 0.04486(15) 0.0300(10) Uani 1 1 d . . .
C21 C 0.6243(4) 0.2665(5) 0.0402(2) 0.0260(13) Uani 1 1 d . . .
C22 C 0.7057(4) 0.2835(5) 0.0865(2) 0.0241(13) Uani 1 1 d . . .
C23 C 0.6742(4) 0.2953(5) 0.1387(2) 0.0207(12) Uani 1 1 d . . .
C24 C 0.6793(4) 0.4021(5) 0.1622(2) 0.0216(12) Uani 1 1 d . . .
H24 H 0.7032 0.4641 0.1452 0.026 Uiso 1 1 calc R . .
C25 C 0.6518(3) 0.4266(5) 0.2098(2) 0.0172(11) Uani 1 1 d . . .
C26 C 0.6522(4) 0.5478(5) 0.2282(2) 0.0229(12) Uani 1 1 d . . .
H26A H 0.5992 0.5890 0.2054 0.028 Uiso 1 1 calc R . .
H26B H 0.7113 0.5848 0.2234 0.028 Uiso 1 1 calc R . .
C27 C 0.6444(4) 0.5652(5) 0.2840(2) 0.0218(12) Uani 1 1 d . . .
H27A H 0.5839 0.5343 0.2889 0.033 Uiso 1 1 calc R . .
H27B H 0.6478 0.6478 0.2922 0.033 Uiso 1 1 calc R . .
H27C H 0.6962 0.5248 0.3073 0.033 Uiso 1 1 calc R . .
O21 O 0.6456(3) 0.2006(3) 0.15314(13) 0.0205(8) Uani 1 1 d . . .
O22 O 0.6249(2) 0.3509(3) 0.23923(13) 0.0174(8) Uani 1 1 d . . .
F21 F 0.5778(3) 0.1705(3) 0.04391(14) 0.0442(10) Uani 1 1 d . . .
F22 F 0.5667(3) 0.3551(3) 0.03550(14) 0.0373(9) Uani 1 1 d . . .
F23 F 0.6576(3) 0.2606(4) -0.00404(13) 0.0432(10) Uani 1 1 d . . .
F24 F 0.7655(3) 0.1939(4) 0.08851(14) 0.0417(10) Uani 1 1 d . . .
F25 F 0.7526(3) 0.3794(4) 0.07602(14) 0.0393(9) Uani 1 1 d . . .
C31 C 0.0982(4) 0.0350(5) 0.28570(19) 0.0162(11) Uani 1 1 d . . .
C32 C 0.0897(4) 0.1526(5) 0.2974(2) 0.0191(11) Uani 1 1 d . . .
C33 C 0.0789(4) 0.1877(5) 0.3473(2) 0.0216(12) Uani 1 1 d . . .
H33 H 0.0730 0.2672 0.3549 0.026 Uiso 1 1 calc R . .
C34 C 0.0772(4) 0.1057(5) 0.3847(2) 0.0243(13) Uani 1 1 d . . .
H34 H 0.0689 0.1281 0.4184 0.029 Uiso 1 1 calc R . .
C35 C 0.0876(4) -0.0106(5) 0.3736(2) 0.0196(11) Uani 1 1 d . . .
C36 C 0.0966(4) -0.0469(5) 0.32427(19) 0.0178(11) Uani 1 1 d . . .
H36 H 0.1016 -0.1267 0.3170 0.021 Uiso 1 1 calc R . .
C37 C 0.0906(3) 0.2262(5) 0.2543(2) 0.0177(11) Uani 1 1 d . . .
H37 H 0.0862 0.3076 0.2572 0.021 Uiso 1 1 calc R . .
C38 C 0.1006(4) 0.2452(5) 0.1649(2) 0.0194(11) Uani 1 1 d . . .
C39 C 0.0437(4) 0.2125(5) 0.1170(2) 0.0206(12) Uani 1 1 d . . .
H39 H 0.0042 0.1465 0.1150 0.025 Uiso 1 1 calc R . .
C40 C 0.0451(4) 0.2764(5) 0.0727(2) 0.0234(12) Uani 1 1 d . . .
H40 H 0.0065 0.2543 0.0401 0.028 Uiso 1 1 calc R . .
C41 C 0.1024(4) 0.3724(5) 0.0754(2) 0.0209(12) Uani 1 1 d . . .
C42 C 0.1594(4) 0.4049(5) 0.1225(2) 0.0197(11) Uani 1 1 d . . .
H42 H 0.1990 0.4707 0.1242 0.024 Uiso 1 1 calc R . .
C43 C 0.1586(4) 0.3406(5) 0.1675(2) 0.0189(11) Uani 1 1 d . . .
H43 H 0.1978 0.3625 0.1999 0.023 Uiso 1 1 calc R . .
C44 C 0.1015(5) -0.2046(5) 0.4052(2) 0.0284(14) Uani 1 1 d . . .
H44A H 0.0510 -0.2309 0.3765 0.043 Uiso 1 1 calc R . .
H44B H 0.0990 -0.2484 0.4369 0.043 Uiso 1 1 calc R . .
H44C H 0.1627 -0.2169 0.3959 0.043 Uiso 1 1 calc R . .
C45 C 0.1491(5) 0.5340(6) 0.0310(2) 0.0369(16) Uani 1 1 d . . .
H45A H 0.1297 0.5872 0.0558 0.055 Uiso 1 1 calc R . .
H45B H 0.1365 0.5691 -0.0039 0.055 Uiso 1 1 calc R . .
H45C H 0.2167 0.5178 0.0422 0.055 Uiso 1 1 calc R . .
N31 N 0.0979(3) 0.1777(4) 0.21036(16) 0.0157(9) Uani 1 1 d . . .
O31 O 0.0894(3) -0.0851(4) 0.41436(15) 0.0280(9) Uani 1 1 d . . .
O32 O 0.0979(3) 0.4301(4) 0.02937(14) 0.0292(10) Uani 1 1 d . . .
C51 C 0.2498(4) -0.0144(6) 0.0605(2) 0.0295(14) Uani 1 1 d . . .
C52 C 0.1725(4) -0.0991(5) 0.0665(2) 0.0268(13) Uani 1 1 d . . .
C53 C 0.1571(4) -0.1094(5) 0.1223(2) 0.0192(11) Uani 1 1 d . . .
C54 C 0.1666(4) -0.2154(5) 0.1467(2) 0.0206(12) Uani 1 1 d . . .
H54 H 0.1844 -0.2788 0.1279 0.025 Uiso 1 1 calc R . .
C55 C 0.1520(4) -0.2372(5) 0.1974(2) 0.0165(11) Uani 1 1 d . . .
C56 C 0.1575(3) -0.3601(5) 0.2159(2) 0.0157(10) Uani 1 1 d . . .
H56A H 0.2181 -0.3932 0.2113 0.019 Uiso 1 1 calc R . .
H56B H 0.1062 -0.4044 0.1933 0.019 Uiso 1 1 calc R . .
C57 C 0.1504(4) -0.3774(5) 0.2728(2) 0.0242(12) Uani 1 1 d . . .
H57A H 0.2016 -0.3354 0.2958 0.036 Uiso 1 1 calc R . .
H57B H 0.1554 -0.4598 0.2814 0.036 Uiso 1 1 calc R . .
H57C H 0.0895 -0.3480 0.2777 0.036 Uiso 1 1 calc R . .
O51 O 0.1351(3) -0.0125(3) 0.13874(14) 0.0208(8) Uani 1 1 d . . .
O52 O 0.1327(2) -0.1622(3) 0.22827(13) 0.0167(8) Uani 1 1 d . . .
F51 F 0.2254(3) 0.0916(3) 0.06687(17) 0.0506(11) Uani 1 1 d . . .
F52 F 0.3272(3) -0.0373(5) 0.09507(19) 0.0758(18) Uani 1 1 d . . .
F53 F 0.2686(3) -0.0218(3) 0.01302(15) 0.0441(10) Uani 1 1 d . . .
F54 F 0.0922(3) -0.0629(4) 0.03416(13) 0.0429(10) Uani 1 1 d . . .
F55 F 0.1942(4) -0.2013(3) 0.04759(16) 0.0567(13) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pt1 C1 1.968(5) . ?
Pt1 O22 1.987(4) . ?
Pt1 N1 2.000(5) . ?
Pt1 O21 2.084(3) . ?
Pt2 C31 1.958(5) . ?
Pt2 O52 1.996(4) . ?
Pt2 N31 1.999(4) . ?
Pt2 O51 2.077(3) . ?
C1 C6 1.378(7) . ?
C1 C2 1.410(8) . ?
C2 C3 1.402(7) . ?
C2 C7 1.430(8) . ?
C3 C4 1.360(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(8) . ?
C4 H4 0.9500 . ?
C5 O1 1.359(7) . ?
C5 C6 1.396(7) . ?
C6 H6 0.9500 . ?
C7 N1 1.304(7) . ?
C7 H7 0.9500 . ?
C8 C13 1.379(8) . ?
C8 C9 1.391(7) . ?
C8 N1 1.437(7) . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(8) . ?
C10 H10 0.9500 . ?
C11 O2 1.361(7) . ?
C11 C12 1.389(8) . ?
C12 C13 1.393(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O1 1.420(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O2 1.425(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 F22 1.313(7) . ?
C21 F21 1.315(7) . ?
C21 F23 1.349(6) . ?
C21 C22 1.513(8) . ?
C22 F24 1.348(7) . ?
C22 F25 1.361(7) . ?
C22 C23 1.535(7) . ?
C23 O21 1.260(7) . ?
C23 C24 1.378(8) . ?
C24 C25 1.414(7) . ?
C24 H24 0.9500 . ?
C25 O22 1.282(6) . ?
C25 C26 1.485(8) . ?
C26 C27 1.503(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.390(7) . ?
C31 C32 1.408(8) . ?
C32 C33 1.406(7) . ?
C32 C37 1.418(8) . ?
C33 C34 1.369(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(8) . ?
C34 H34 0.9500 . ?
C35 O31 1.369(7) . ?
C35 C36 1.389(7) . ?
C36 H36 0.9500 . ?
C37 N31 1.304(6) . ?
C37 H37 0.9500 . ?
C38 C43 1.383(8) . ?
C38 C39 1.397(7) . ?
C38 N31 1.432(7) . ?
C39 C40 1.382(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(8) . ?
C40 H40 0.9500 . ?
C41 O32 1.367(6) . ?
C41 C42 1.382(7) . ?
C42 C43 1.397(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 O31 1.424(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O32 1.411(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 F51 1.299(7) . ?
C51 F52 1.311(7) . ?
C51 F53 1.330(7) . ?
C51 C52 1.524(9) . ?
C52 F55 1.346(7) . ?
C52 F54 1.353(7) . ?
C52 C53 1.529(7) . ?
C53 O51 1.267(6) . ?
C53 C54 1.378(8) . ?
C54 C55 1.409(7) . ?
C54 H54 0.9500 . ?
C55 O52 1.259(6) . ?
C55 C56 1.502(7) . ?
C56 C57 1.528(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 Pt1 O22 91.24(18) . . ?
C1 Pt1 N1 81.3(2) . . ?
O22 Pt1 N1 172.50(16) . . ?
C1 Pt1 O21 174.93(18) . . ?
O22 Pt1 O21 91.37(14) . . ?
N1 Pt1 O21 96.13(16) . . ?
C31 Pt2 O52 91.72(19) . . ?
C31 Pt2 N31 81.1(2) . . ?
O52 Pt2 N31 172.70(15) . . ?
C31 Pt2 O51 176.19(19) . . ?
O52 Pt2 O51 91.64(14) . . ?
N31 Pt2 O51 95.46(16) . . ?
C6 C1 C2 119.4(5) . . ?
C6 C1 Pt1 127.2(4) . . ?
C2 C1 Pt1 113.5(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 C7 125.7(5) . . ?
C1 C2 C7 113.6(5) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O1 C5 C6 124.0(5) . . ?
O1 C5 C4 115.2(5) . . ?
C6 C5 C4 120.8(5) . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C2 116.7(5) . . ?
N1 C7 H7 121.6 . . ?
C2 C7 H7 121.6 . . ?
C13 C8 C9 119.8(5) . . ?
C13 C8 N1 121.5(5) . . ?
C9 C8 N1 118.7(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
O2 C11 C12 124.4(5) . . ?
O2 C11 C10 116.0(5) . . ?
C12 C11 C10 119.5(5) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.3(5) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 N1 C8 120.3(5) . . ?
C7 N1 Pt1 114.8(4) . . ?
C8 N1 Pt1 124.7(3) . . ?
C5 O1 C14 117.4(5) . . ?
C11 O2 C15 116.8(5) . . ?
F22 C21 F21 110.0(5) . . ?
F22 C21 F23 107.2(5) . . ?
F21 C21 F23 107.6(5) . . ?
F22 C21 C22 110.2(5) . . ?
F21 C21 C22 112.1(5) . . ?
F23 C21 C22 109.4(5) . . ?
F24 C22 F25 106.9(4) . . ?
F24 C22 C21 108.5(5) . . ?
F25 C22 C21 106.5(5) . . ?
F24 C22 C23 110.2(5) . . ?
F25 C22 C23 111.2(5) . . ?
C21 C22 C23 113.2(5) . . ?
O21 C23 C24 129.6(5) . . ?
O21 C23 C22 111.7(5) . . ?
C24 C23 C22 118.8(5) . . ?
C23 C24 C25 125.2(5) . . ?
C23 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
O22 C25 C24 124.7(5) . . ?
O22 C25 C26 115.7(5) . . ?
C24 C25 C26 119.6(5) . . ?
C25 C26 C27 116.5(5) . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 O21 Pt1 121.4(3) . . ?
C25 O22 Pt1 126.9(3) . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 Pt2 127.0(4) . . ?
C32 C31 Pt2 113.9(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 C37 126.0(5) . . ?
C31 C32 C37 113.1(5) . . ?
C34 C33 C32 119.1(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
O31 C35 C36 123.0(5) . . ?
O31 C35 C34 115.5(5) . . ?
C36 C35 C34 121.5(5) . . ?
C35 C36 C31 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
N31 C37 C32 117.4(5) . . ?
N31 C37 H37 121.3 . . ?
C32 C37 H37 121.3 . . ?
C43 C38 C39 119.9(5) . . ?
C43 C38 N31 121.2(5) . . ?
C39 C38 N31 118.8(5) . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
O32 C41 C40 115.7(5) . . ?
O32 C41 C42 124.0(5) . . ?
C40 C41 C42 120.3(5) . . ?
C41 C42 C43 119.8(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 119.9(5) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O31 C44 H44A 109.5 . . ?
O31 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O31 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 N31 C38 121.3(5) . . ?
C37 N31 Pt2 114.3(4) . . ?
C38 N31 Pt2 124.2(3) . . ?
C35 O31 C44 117.7(4) . . ?
C41 O32 C45 117.7(4) . . ?
F51 C51 F52 108.6(6) . . ?
F51 C51 F53 107.3(5) . . ?
F52 C51 F53 108.4(5) . . ?
F51 C51 C52 111.7(5) . . ?
F52 C51 C52 109.7(5) . . ?
F53 C51 C52 111.0(5) . . ?
F55 C52 F54 106.3(5) . . ?
F55 C52 C51 107.1(5) . . ?
F54 C52 C51 106.8(5) . . ?
F55 C52 C53 112.1(5) . . ?
F54 C52 C53 109.9(5) . . ?
C51 C52 C53 114.2(5) . . ?
O51 C53 C54 129.8(5) . . ?
O51 C53 C52 110.8(5) . . ?
C54 C53 C52 119.4(5) . . ?
C53 C54 C55 125.1(5) . . ?
C53 C54 H54 117.4 . . ?
C55 C54 H54 117.4 . . ?
O52 C55 C54 125.4(5) . . ?
O52 C55 C56 116.8(4) . . ?
C54 C55 C56 117.7(5) . . ?
C55 C56 C57 115.4(4) . . ?
C55 C56 H56A 108.4 . . ?
C57 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
C57 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 O51 Pt2 121.0(3) . . ?
C55 O52 Pt2 126.8(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    2.257
_refine_diff_density_min   -1.646
_refine_diff_density_rms    0.179
