# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_Mattson1839
_database_code_depnum_ccdc_archive 'CCDC 882366'
#TrackingRef 'web_deposit_cif_file_0_DavidNickerson_1337091544.archive.cif'


_audit_creation_date             2011-09-01T14:22:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Mattson 1839'
_chemical_formula_moiety         'C21 H25 F6 N4 O Pd, C F3 O3 S'
_chemical_formula_sum            'C22 H25 F9 N4 O4 Pd S'
_chemical_formula_weight         718.92
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   ' P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2657(1)
_cell_length_b                   11.9222(1)
_cell_length_c                   12.6390(1)
_cell_angle_alpha                91.959(1)
_cell_angle_beta                 105.176(1)
_cell_angle_gamma                91.687(1)
_cell_volume                     1345.65(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6086
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_special_details           
;All work was done at 180 K using an Oxford Cryosystems
Cryostream Cooler.

The data collection strategy was set up to measure a hemisphere of
reciprocal space with a redundancy factor of 3.3, which means that
90% of these reflections were measured at least 3.3 times. Phi and
omega scans with a frame width of 1.0 degree were used.
Data integration was done with Denzo, and scaling and merging
of the data was done with Scalepack.
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.317436E-1
_diffrn_orient_matrix_ub_12      -0.753897E-1
_diffrn_orient_matrix_ub_13      -0.763762E-1
_diffrn_orient_matrix_ub_21      -0.248537E-1
_diffrn_orient_matrix_ub_22      -0.543171E-1
_diffrn_orient_matrix_ub_23      0.590484E-1
_diffrn_orient_matrix_ub_31      -0.793396E-1
_diffrn_orient_matrix_ub_32      0.155603E-1
_diffrn_orient_matrix_ub_33      -0.140136E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_number            36276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.8
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             6114
_reflns_number_gt                5369
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
; The CF3 group containing atom C(14) was disordered such that there
appear to be two sites for each fluorine atom. The SADI and DELU
restraints were used to model this disorder. The occupancy factor
for one set of fluorine atoms [F(1A), F(2A) and F(3A)] refined to
a value of 0.46(1), while that for the other set [F(1B), F(2B) and
F(3B)] is 0.54(1).

The hydrogen atoms bonded to the nitrogen atoms were located on a difference
electron density map, added to the model at these positions and refined
isotropically. Both N-H groups are involved in hydrogen bonds with oxygen
atoms of the triflate group.

For each methyl group, the hydrogen atoms were added at calculated positions
using a riding model with U(H) = 1.5*Ueq(bonded carbon atom).
The rest of the hydrogen atoms were included in
the model at calculated positions using a riding model with
U(H) = 1.2*Ueq(bonded atom).

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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     
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.7758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6114
_refine_ls_number_parameters     406
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.2946(2) 0.53785(16) 0.44821(16) 0.0229(4) Uani 1 1 d . . .
C2 C 0.3585(2) 0.61381(18) 0.53563(18) 0.0305(5) Uani 1 1 d . . .
H2 H 0.3913 0.586 0.6072 0.037 Uiso 1 1 calc R . .
C3 C 0.3762(3) 0.72780(19) 0.5228(2) 0.0372(5) Uani 1 1 d . . .
H3 H 0.4174 0.7767 0.585 0.045 Uiso 1 1 calc R . .
C4 C 0.3340(3) 0.77040(19) 0.4194(2) 0.0361(5) Uani 1 1 d . . .
H4 H 0.3416 0.8489 0.4103 0.043 Uiso 1 1 calc R . .
C5 C 0.2805(2) 0.69752(17) 0.32951(18) 0.0284(4) Uani 1 1 d . . .
H5 H 0.2549 0.7257 0.2579 0.034 Uiso 1 1 calc R . .
C6 C 0.2640(2) 0.58278(16) 0.34314(16) 0.0232(4) Uani 1 1 d . . .
C7 C 0.2416(2) 0.40665(16) 0.23284(16) 0.0222(4) Uani 1 1 d . . .
C8 C 0.2453(2) 0.25256(16) 0.10018(16) 0.0225(4) Uani 1 1 d . . .
C9 C 0.3497(2) 0.18471(17) 0.16390(17) 0.0264(4) Uani 1 1 d . . .
H9 H 0.4144 0.2137 0.2312 0.032 Uiso 1 1 calc R . .
C10 C 0.3591(3) 0.07415(18) 0.12880(17) 0.0297(5) Uani 1 1 d . A .
C11 C 0.2669(3) 0.03033(18) 0.03021(18) 0.0317(5) Uani 1 1 d . . .
H11 H 0.2737 -0.0454 0.0068 0.038 Uiso 1 1 calc R . .
C12 C 0.1646(2) 0.09978(17) -0.03305(17) 0.0274(4) Uani 1 1 d . . .
C13 C 0.1529(2) 0.21057(17) 0.00051(16) 0.0247(4) Uani 1 1 d . . .
H13 H 0.0826 0.2572 -0.0441 0.03 Uiso 1 1 calc R . .
C14 C 0.4734(3) 0.0032(2) 0.19932(19) 0.0432(6) Uani 1 1 d DU . .
C15 C 0.0661(3) 0.05523(19) -0.14057(18) 0.0347(5) Uani 1 1 d . . .
C16 C 0.0915(3) 0.29071(19) 0.61821(18) 0.0332(5) Uani 1 1 d . . .
H16A H -0.0104 0.3087 0.5757 0.04 Uiso 1 1 calc R . .
H16B H 0.0884 0.2785 0.6947 0.04 Uiso 1 1 calc R . .
C17 C 0.1376(3) 0.18485(18) 0.56979(17) 0.0333(5) Uani 1 1 d . . .
H17A H 0.2352 0.1623 0.616 0.04 Uiso 1 1 calc R . .
H17B H 0.0626 0.1233 0.5675 0.04 Uiso 1 1 calc R . .
C18 C 0.1265(3) 0.48862(19) 0.65004(17) 0.0311(5) Uani 1 1 d . . .
H18A H 0.0318 0.4996 0.5954 0.047 Uiso 1 1 calc R . .
H18B H 0.1936 0.5548 0.6547 0.047 Uiso 1 1 calc R . .
H18C H 0.1073 0.478 0.7218 0.047 Uiso 1 1 calc R . .
C19 C 0.3411(3) 0.3735(2) 0.70230(18) 0.0364(5) Uani 1 1 d . . .
H19A H 0.3904 0.3074 0.6823 0.055 Uiso 1 1 calc R . .
H19B H 0.3203 0.3632 0.7736 0.055 Uiso 1 1 calc R . .
H19C H 0.4067 0.4404 0.7069 0.055 Uiso 1 1 calc R . .
C20 C -0.0013(3) 0.1992(2) 0.37904(19) 0.0370(5) Uani 1 1 d . . .
H20A H 0.0081 0.213 0.3051 0.056 Uiso 1 1 calc R . .
H20B H -0.0629 0.2564 0.4009 0.056 Uiso 1 1 calc R . .
H20C H -0.0485 0.1247 0.3795 0.056 Uiso 1 1 calc R . .
C21 C 0.2406(3) 0.11797(19) 0.4228(2) 0.0402(6) Uani 1 1 d . . .
H21A H 0.341 0.1209 0.4734 0.06 Uiso 1 1 calc R . .
H21B H 0.2481 0.1319 0.3484 0.06 Uiso 1 1 calc R . .
H21C H 0.1929 0.0436 0.4236 0.06 Uiso 1 1 calc R . .
F1A F 0.4297(11) -0.0392(9) 0.2785(8) 0.133(5) Uani 0.461(9) 1 d PDU A 1
F2A F 0.5988(6) 0.0607(5) 0.2478(6) 0.088(3) Uani 0.461(9) 1 d PDU A 1
F3A F 0.5178(7) -0.0774(6) 0.1470(6) 0.069(2) Uani 0.461(9) 1 d PDU A 1
F1B F 0.4721(8) 0.0093(5) 0.3020(3) 0.0611(16) Uani 0.539(9) 1 d PDU A 2
F2B F 0.6069(6) 0.0312(9) 0.1987(8) 0.151(4) Uani 0.539(9) 1 d PDU A 2
F3B F 0.4524(12) -0.1039(4) 0.1726(6) 0.133(4) Uani 0.539(9) 1 d PDU A 2
F4 F 0.0348(2) -0.05435(12) -0.14251(12) 0.0556(4) Uani 1 1 d . . .
F5 F -0.06579(18) 0.10365(15) -0.16792(14) 0.0626(5) Uani 1 1 d . . .
F6 F 0.12785(19) 0.07178(14) -0.22362(11) 0.0532(4) Uani 1 1 d . . .
N1 N 0.19768(19) 0.38761(14) 0.61716(13) 0.0248(4) Uani 1 1 d . . .
N2 N 0.1498(2) 0.20459(14) 0.45749(13) 0.0265(4) Uani 1 1 d . . .
N3 N 0.2158(2) 0.51593(14) 0.24399(15) 0.0255(4) Uani 1 1 d . . .
H1N3 H 0.196(2) 0.5499(18) 0.1898(18) 0.018(6) Uiso 1 1 d . . .
N4 N 0.2349(2) 0.36643(15) 0.13045(15) 0.0245(4) Uani 1 1 d . . .
H1N4 H 0.212(3) 0.4047(19) 0.0852(19) 0.023(6) Uiso 1 1 d . . .
O1 O 0.27309(16) 0.34285(11) 0.31225(11) 0.0247(3) Uani 1 1 d . . .
Pd Pd 0.237022(17) 0.376942(12) 0.460917(12) 0.02151(5) Uani 1 1 d . . .
S S 0.17975(6) 0.61296(4) -0.05264(4) 0.02631(11) Uani 1 1 d . . .
O2 O 0.09107(19) 0.66630(14) -0.14559(13) 0.0401(4) Uani 1 1 d . . .
O3 O 0.16506(19) 0.65331(14) 0.05324(13) 0.0389(4) Uani 1 1 d . . .
O4 O 0.1808(2) 0.49192(13) -0.06414(13) 0.0391(4) Uani 1 1 d . . .
C22 C 0.3697(3) 0.6581(2) -0.0497(2) 0.0424(6) Uani 1 1 d . . .
F7 F 0.40574(18) 0.62172(14) -0.13989(14) 0.0604(5) Uani 1 1 d . . .
F8 F 0.3859(2) 0.76907(14) -0.04362(17) 0.0714(6) Uani 1 1 d . . .
F9 F 0.46776(19) 0.61938(19) 0.03550(16) 0.0835(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0226(10) 0.0224(10) 0.0238(10) -0.0004(8) 0.0063(8) 0.0029(8)
C2 0.0310(11) 0.0315(12) 0.0257(11) -0.0030(9) 0.0023(9) -0.0007(9)
C3 0.0424(13) 0.0307(12) 0.0345(13) -0.0112(10) 0.0057(10) -0.0072(10)
C4 0.0461(14) 0.0212(11) 0.0410(13) -0.0033(9) 0.0126(11) -0.0044(10)
C5 0.0331(11) 0.0233(10) 0.0299(11) 0.0014(9) 0.0101(9) 0.0014(9)
C6 0.0230(10) 0.0226(10) 0.0246(10) -0.0028(8) 0.0081(8) 0.0013(8)
C7 0.0231(10) 0.0240(10) 0.0205(10) 0.0008(8) 0.0075(8) 0.0002(8)
C8 0.0286(10) 0.0219(10) 0.0208(10) 0.0009(8) 0.0129(8) 0.0024(8)
C9 0.0310(11) 0.0289(11) 0.0214(10) 0.0019(8) 0.0103(9) 0.0059(9)
C10 0.0394(12) 0.0288(11) 0.0251(11) 0.0047(9) 0.0146(9) 0.0117(9)
C11 0.0480(14) 0.0238(11) 0.0277(11) -0.0012(9) 0.0173(10) 0.0076(10)
C12 0.0366(12) 0.0264(11) 0.0217(10) -0.0011(8) 0.0122(9) 0.0022(9)
C13 0.0320(11) 0.0244(10) 0.0198(10) 0.0016(8) 0.0102(8) 0.0036(8)
C14 0.0577(17) 0.0402(14) 0.0358(13) 0.0069(11) 0.0165(12) 0.0237(12)
C15 0.0485(14) 0.0275(11) 0.0285(12) -0.0024(9) 0.0115(10) 0.0016(10)
C16 0.0432(13) 0.0374(12) 0.0228(11) 0.0007(9) 0.0162(10) -0.0033(10)
C17 0.0517(14) 0.0288(11) 0.0221(11) 0.0052(9) 0.0145(10) -0.0013(10)
C18 0.0352(12) 0.0354(12) 0.0230(11) -0.0043(9) 0.0080(9) 0.0081(10)
C19 0.0382(13) 0.0441(14) 0.0227(11) 0.0027(10) -0.0007(9) 0.0111(11)
C20 0.0472(14) 0.0305(12) 0.0299(12) 0.0003(9) 0.0048(10) -0.0062(10)
C21 0.0589(16) 0.0243(11) 0.0456(14) 0.0027(10) 0.0278(13) 0.0055(11)
F1A 0.140(7) 0.159(9) 0.150(8) 0.135(7) 0.104(7) 0.098(6)
F2A 0.073(4) 0.045(3) 0.102(5) -0.026(3) -0.055(3) 0.023(2)
F3A 0.063(3) 0.070(4) 0.064(3) -0.024(3) -0.003(2) 0.047(3)
F1B 0.096(4) 0.061(3) 0.0238(17) 0.0088(18) 0.0055(18) 0.046(2)
F2B 0.063(4) 0.227(9) 0.202(8) 0.165(7) 0.077(5) 0.086(4)
F3B 0.218(9) 0.044(3) 0.081(4) -0.019(3) -0.063(5) 0.076(4)
F4 0.0928(13) 0.0314(8) 0.0368(8) -0.0054(6) 0.0093(8) -0.0145(8)
F5 0.0480(9) 0.0656(11) 0.0594(10) -0.0253(8) -0.0094(8) 0.0115(8)
F6 0.0706(11) 0.0673(10) 0.0223(7) -0.0003(7) 0.0149(7) -0.0102(8)
N1 0.0282(9) 0.0298(9) 0.0157(8) -0.0004(7) 0.0042(7) 0.0047(7)
N2 0.0393(10) 0.0234(9) 0.0195(8) 0.0024(7) 0.0120(8) 0.0015(7)
N3 0.0373(10) 0.0218(9) 0.0172(9) 0.0026(7) 0.0064(7) 0.0043(7)
N4 0.0367(10) 0.0211(9) 0.0175(9) 0.0036(7) 0.0095(8) 0.0047(7)
O1 0.0358(8) 0.0219(7) 0.0184(7) 0.0010(5) 0.0101(6) 0.0049(6)
Pd 0.02766(9) 0.02101(8) 0.01625(8) -0.00007(5) 0.00641(6) 0.00245(6)
S 0.0294(3) 0.0293(3) 0.0209(2) 0.0048(2) 0.0069(2) 0.0031(2)
O2 0.0413(9) 0.0493(10) 0.0287(8) 0.0126(7) 0.0050(7) 0.0123(8)
O3 0.0516(10) 0.0430(10) 0.0265(8) 0.0049(7) 0.0164(7) 0.0115(8)
O4 0.0604(11) 0.0277(8) 0.0285(8) 0.0045(7) 0.0108(8) -0.0040(8)
C22 0.0347(13) 0.0439(15) 0.0473(15) -0.0171(12) 0.0112(11) -0.0012(11)
F7 0.0500(9) 0.0674(11) 0.0730(11) -0.0311(9) 0.0387(9) -0.0151(8)
F8 0.0744(12) 0.0454(10) 0.1054(15) -0.0305(10) 0.0505(11) -0.0265(9)
F9 0.0414(10) 0.1170(17) 0.0732(13) -0.0219(12) -0.0171(9) 0.0192(10)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.396(3) . ?
C1 C6 1.411(3) . ?
C1 Pd 1.999(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.95 . ?
C3 C4 1.381(3) . ?
C3 H3 0.95 . ?
C4 C5 1.380(3) . ?
C4 H4 0.95 . ?
C5 C6 1.394(3) . ?
C5 H5 0.95 . ?
C6 N3 1.422(3) . ?
C7 O1 1.258(2) . ?
C7 N3 1.341(3) . ?
C7 N4 1.350(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.392(3) . ?
C8 N4 1.411(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.95 . ?
C10 C11 1.389(3) . ?
C10 C14 1.497(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.95 . ?
C12 C13 1.389(3) . ?
C12 C15 1.495(3) . ?
C13 H13 0.95 . ?
C14 F2B 1.275(5) . ?
C14 F3A 1.285(4) . ?
C14 F1A 1.287(5) . ?
C14 F1B 1.301(4) . ?
C14 F3B 1.305(5) . ?
C14 F2A 1.322(5) . ?
C15 F4 1.328(3) . ?
C15 F5 1.334(3) . ?
C15 F6 1.338(3) . ?
C16 N1 1.498(3) . ?
C16 C17 1.505(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N2 1.479(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N1 1.488(3) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N1 1.493(3) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 N2 1.486(3) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N2 1.476(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
N1 Pd 2.1003(16) . ?
N2 Pd 2.1807(17) . ?
N3 H1N3 0.79(2) . ?
N4 H1N4 0.73(2) . ?
O1 Pd 2.0229(13) . ?
S O2 1.4269(16) . ?
S O4 1.4460(16) . ?
S O3 1.4477(16) . ?
S C22 1.816(3) . ?
C22 F9 1.321(3) . ?
C22 F8 1.324(3) . ?
C22 F7 1.332(3) . ?

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
C2 C1 C6 115.34(18) . . ?
C2 C1 Pd 125.77(15) . . ?
C6 C1 Pd 118.84(14) . . ?
C3 C2 C1 123.0(2) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.69(18) . . ?
C5 C6 N3 114.98(18) . . ?
C1 C6 N3 123.33(18) . . ?
O1 C7 N3 123.25(18) . . ?
O1 C7 N4 120.09(18) . . ?
N3 C7 N4 116.65(18) . . ?
C9 C8 C13 120.02(19) . . ?
C9 C8 N4 121.70(19) . . ?
C13 C8 N4 118.18(18) . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 C14 120.5(2) . . ?
C9 C10 C14 118.3(2) . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 C15 119.36(19) . . ?
C13 C12 C15 119.19(19) . . ?
C12 C13 C8 119.34(19) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
F3A C14 F1A 107.8(5) . . ?
F2B C14 F1B 105.4(4) . . ?
F2B C14 F3B 107.6(4) . . ?
F1B C14 F3B 103.9(4) . . ?
F3A C14 F2A 103.3(4) . . ?
F1A C14 F2A 104.6(5) . . ?
F2B C14 C10 112.9(3) . . ?
F3A C14 C10 114.5(4) . . ?
F1A C14 C10 113.2(4) . . ?
F1B C14 C10 112.9(3) . . ?
F3B C14 C10 113.4(4) . . ?
F2A C14 C10 112.6(3) . . ?
F4 C15 F5 105.8(2) . . ?
F4 C15 F6 106.25(18) . . ?
F5 C15 F6 105.80(19) . . ?
F4 C15 C12 113.21(19) . . ?
F5 C15 C12 112.98(18) . . ?
F6 C15 C12 112.2(2) . . ?
N1 C16 C17 111.44(18) . . ?
N1 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N1 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108 . . ?
N2 C17 C16 109.46(17) . . ?
N2 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 N1 C19 107.91(16) . . ?
C18 N1 C16 105.61(17) . . ?
C19 N1 C16 109.40(17) . . ?
C18 N1 Pd 119.25(13) . . ?
C19 N1 Pd 109.27(13) . . ?
C16 N1 Pd 105.05(12) . . ?
C21 N2 C17 110.10(17) . . ?
C21 N2 C20 108.48(18) . . ?
C17 N2 C20 110.19(18) . . ?
C21 N2 Pd 115.21(14) . . ?
C17 N2 Pd 106.19(12) . . ?
C20 N2 Pd 106.57(13) . . ?
C7 N3 C6 125.18(18) . . ?
C7 N3 H1N3 116.8(16) . . ?
C6 N3 H1N3 115.1(16) . . ?
C7 N4 C8 125.25(18) . . ?
C7 N4 H1N4 117.8(18) . . ?
C8 N4 H1N4 116.2(18) . . ?
C7 O1 Pd 124.66(12) . . ?
C1 Pd O1 88.80(7) . . ?
C1 Pd N1 99.16(7) . . ?
O1 Pd N1 171.89(6) . . ?
C1 Pd N2 172.77(7) . . ?
O1 Pd N2 88.30(6) . . ?
N1 Pd N2 83.97(6) . . ?
O2 S O4 115.04(10) . . ?
O2 S O3 115.95(10) . . ?
O4 S O3 113.54(9) . . ?
O2 S C22 103.33(12) . . ?
O4 S C22 103.65(11) . . ?
O3 S C22 103.04(11) . . ?
F9 C22 F8 107.8(2) . . ?
F9 C22 F7 107.6(2) . . ?
F8 C22 F7 107.5(2) . . ?
F9 C22 S 111.4(2) . . ?
F8 C22 S 111.20(17) . . ?
F7 C22 S 111.12(17) . . ?

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
_geom_torsion_publ_flag
C6 C1 C2 C3 6.8(3) . . . . ?
Pd C1 C2 C3 -170.46(17) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C4 C5 C6 N3 -176.7(2) . . . . ?
C2 C1 C6 C5 -7.2(3) . . . . ?
Pd C1 C6 C5 170.34(15) . . . . ?
C2 C1 C6 N3 172.26(19) . . . . ?
Pd C1 C6 N3 -10.2(3) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
N4 C8 C9 C10 -177.78(18) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C8 C9 C10 C14 179.82(19) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C14 C10 C11 C12 -178.9(2) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C10 C11 C12 C15 178.8(2) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C15 C12 C13 C8 -179.51(19) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
N4 C8 C13 C12 177.75(18) . . . . ?
C11 C10 C14 F2B 107.8(6) . . . . ?
C9 C10 C14 F2B -71.3(6) . . . . ?
C11 C10 C14 F3A 25.5(5) . . . . ?
C9 C10 C14 F3A -153.7(4) . . . . ?
C11 C10 C14 F1A -98.6(7) . . . . ?
C9 C10 C14 F1A 82.3(7) . . . . ?
C11 C10 C14 F1B -132.8(4) . . . . ?
C9 C10 C14 F1B 48.1(4) . . . . ?
C11 C10 C14 F3B -15.0(6) . . . . ?
C9 C10 C14 F3B 165.9(6) . . . . ?
C11 C10 C14 F2A 143.0(4) . . . . ?
C9 C10 C14 F2A -36.1(5) . . . . ?
C11 C12 C15 F4 30.1(3) . . . . ?
C13 C12 C15 F4 -150.7(2) . . . . ?
C11 C12 C15 F5 150.4(2) . . . . ?
C13 C12 C15 F5 -30.5(3) . . . . ?
C11 C12 C15 F6 -90.1(2) . . . . ?
C13 C12 C15 F6 89.0(2) . . . . ?
N1 C16 C17 N2 -56.2(2) . . . . ?
C17 C16 N1 C18 171.26(17) . . . . ?
C17 C16 N1 C19 -72.8(2) . . . . ?
C17 C16 N1 Pd 44.4(2) . . . . ?
C16 C17 N2 C21 161.3(2) . . . . ?
C16 C17 N2 C20 -79.0(2) . . . . ?
C16 C17 N2 Pd 36.0(2) . . . . ?
O1 C7 N3 C6 20.9(3) . . . . ?
N4 C7 N3 C6 -157.99(19) . . . . ?
C5 C6 N3 C7 155.0(2) . . . . ?
C1 C6 N3 C7 -24.4(3) . . . . ?
O1 C7 N4 C8 7.0(3) . . . . ?
N3 C7 N4 C8 -174.01(19) . . . . ?
C9 C8 N4 C7 -43.0(3) . . . . ?
C13 C8 N4 C7 140.6(2) . . . . ?
N3 C7 O1 Pd 17.4(3) . . . . ?
N4 C7 O1 Pd -163.68(14) . . . . ?
C2 C1 Pd O1 -151.56(18) . . . . ?
C6 C1 Pd O1 31.22(15) . . . . ?
C2 C1 Pd N1 26.89(19) . . . . ?
C6 C1 Pd N1 -150.33(15) . . . . ?
C2 C1 Pd N2 142.1(5) . . . . ?
C6 C1 Pd N2 -35.2(6) . . . . ?
C7 O1 Pd C1 -37.66(16) . . . . ?
C7 O1 Pd N1 153.3(4) . . . . ?
C7 O1 Pd N2 135.71(16) . . . . ?
C18 N1 Pd C1 37.38(16) . . . . ?
C19 N1 Pd C1 -87.31(15) . . . . ?
C16 N1 Pd C1 155.41(14) . . . . ?
C18 N1 Pd O1 -153.7(4) . . . . ?
C19 N1 Pd O1 81.6(5) . . . . ?
C16 N1 Pd O1 -35.7(5) . . . . ?
C18 N1 Pd N2 -136.04(16) . . . . ?
C19 N1 Pd N2 99.27(14) . . . . ?
C16 N1 Pd N2 -18.01(13) . . . . ?
C21 N2 Pd C1 112.1(5) . . . . ?
C17 N2 Pd C1 -125.8(5) . . . . ?
C20 N2 Pd C1 -8.3(6) . . . . ?
C21 N2 Pd O1 45.68(15) . . . . ?
C17 N2 Pd O1 167.83(14) . . . . ?
C20 N2 Pd O1 -74.69(13) . . . . ?
C21 N2 Pd N1 -131.86(16) . . . . ?
C17 N2 Pd N1 -9.71(14) . . . . ?
C20 N2 Pd N1 107.76(14) . . . . ?
O2 S C22 F9 177.45(17) . . . . ?
O4 S C22 F9 -62.22(19) . . . . ?
O3 S C22 F9 56.35(19) . . . . ?
O2 S C22 F8 57.2(2) . . . . ?
O4 S C22 F8 177.53(18) . . . . ?
O3 S C22 F8 -63.9(2) . . . . ?
O2 S C22 F7 -62.6(2) . . . . ?
O4 S C22 F7 57.8(2) . . . . ?
O3 S C22 F7 176.35(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1N3 O3 0.79(2) 2.12(2) 2.905(2) 173(2) .
N4 H1N4 O4 0.73(2) 2.14(2) 2.862(2) 166(2) .


data_Mattson1854
_database_code_depnum_ccdc_archive 'CCDC 903666'
#TrackingRef '14327_web_deposit_cif_file_0_VeronicaAngeles_1348868789.archive (1).cif'


_audit_creation_date             2012-02-09T11:25:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Mattson 1854'
_chemical_formula_moiety         
'C51 H39 F6 N2 O P2 Pt, C F3 O3 S, 0.5(C2 H6 O)'
_chemical_formula_sum            'C53 H42 F9 N2 O4.50 P2 Pt S'
_chemical_formula_weight         1238.98
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2794(1)
_cell_length_b                   14.2125(1)
_cell_length_c                   15.6044(1)
_cell_angle_alpha                75.313(1)
_cell_angle_beta                 82.870(1)
_cell_angle_gamma                73.442(1)
_cell_volume                     2521.12(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11470
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_exptl_special_details           
;All work was done at 150 K using an Oxford Cryosystems Cryostream
Cooler.

The data collection strategy was set up to measure a hemisphere of
reciprocal space with a redundancy factor of 3.0, which means that
90% of these reflections were measured at least 3.0 times.
Phi and omega scans with a frame width of 1.0 degree were used.
Data integration was done with Denzo, and scaling and merging
of the data was done with Scalepack.
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'


#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.100603E-1
_diffrn_orient_matrix_ub_12      -0.714813E-1
_diffrn_orient_matrix_ub_13      0.339685E-1
_diffrn_orient_matrix_ub_21      0.195158E-1
_diffrn_orient_matrix_ub_22      -0.231804E-1
_diffrn_orient_matrix_ub_23      -0.567358E-1
_diffrn_orient_matrix_ub_31      0.822121E-1
_diffrn_orient_matrix_ub_32      -0.63667E-2
_diffrn_orient_matrix_ub_33      0.5469E-2
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_number            68729
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             11510
_reflns_number_gt                10123
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;The two CF3 groups of the organic ligand (with carbon atoms C(14) and C(15))
are rotationally disordered and were modeled with two orientations for
each group. Distance restraints were used in the refinement of these
fluorine atoms (SADI restraints) and the atoms of one of the minor
components, F(4B), F(5B) and F(6B) bonded to C(15), were refined only
isotropically.

There is a solvent molecule disordered across a crystallographic inversion
center. This was modeled as an ethanol molecule and rigid bond restraints
(DELU restraints) were applied to the anisotropic displacement parameters
of this molecule.

The hydrogen atoms bonded to N(1) and N(2) were located on a difference
electron density map and refined isotropically. They are involved in
intermolecular hydrogen bonds with oxygen atoms of the triflate group.
The rest of the hydrogen atoms of the Pt complex were included in the model
at calculated positions using a riding model with U(H) = 1.2*Ueq(bonded
atom). The hydrogen atoms bonded to the carbon atoms of the disordered
ethanol molecule were also added at calculated positions using a riding
model, but the hydroxyl hydrogen atom was not included in the model,
as it could not be located on an electron density map.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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     
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11510
_refine_ls_number_parameters     716
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.07
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.15
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.4399(3) 0.3106(2) 0.1685(2) 0.0205(6) Uani 1 1 d . . .
C2 C 0.3544(3) 0.3895(3) 0.1244(2) 0.0252(7) Uani 1 1 d . . .
H2 H 0.3613 0.4565 0.1131 0.03 Uiso 1 1 calc R . .
C3 C 0.2589(3) 0.3733(3) 0.0963(2) 0.0292(7) Uani 1 1 d . . .
H3 H 0.2022 0.4287 0.0666 0.035 Uiso 1 1 calc R . .
C4 C 0.2472(3) 0.2768(3) 0.1118(2) 0.0317(8) Uani 1 1 d . . .
H4 H 0.1818 0.2655 0.0938 0.038 Uiso 1 1 calc R . .
C5 C 0.3314(3) 0.1961(3) 0.1538(2) 0.0305(7) Uani 1 1 d . . .
H5 H 0.324 0.1293 0.1646 0.037 Uiso 1 1 calc R . .
C6 C 0.4270(3) 0.2137(3) 0.1799(2) 0.0244(7) Uani 1 1 d . . .
C7 C 0.6238(3) 0.1156(2) 0.2035(2) 0.0224(6) Uani 1 1 d . . .
C8 C 0.8105(3) -0.0126(3) 0.2275(2) 0.0292(7) Uani 1 1 d . . .
C9 C 0.8790(3) 0.0336(3) 0.1634(2) 0.0321(8) Uani 1 1 d . . .
H9 H 0.8466 0.0922 0.1199 0.039 Uiso 1 1 calc R . .
C10 C 0.9963(3) -0.0074(3) 0.1640(3) 0.0379(9) Uani 1 1 d . A .
C11 C 1.0448(3) -0.0924(3) 0.2266(3) 0.0442(10) Uani 1 1 d . . .
H11 H 1.1251 -0.1191 0.2262 0.053 Uiso 1 1 calc R . .
C12 C 0.9755(3) -0.1383(3) 0.2896(3) 0.0393(9) Uani 1 1 d . B .
C13 C 0.8581(3) -0.0992(3) 0.2906(3) 0.0327(8) Uani 1 1 d . . .
H13 H 0.8107 -0.1312 0.334 0.039 Uiso 1 1 calc R . .
C15 C 1.0256(3) -0.2288(3) 0.3605(3) 0.0560(12) Uani 1 1 d D . .
C16 C 0.4518(2) 0.5764(2) 0.2009(2) 0.0214(6) Uani 1 1 d . . .
C17 C 0.4834(3) 0.5957(3) 0.1104(2) 0.0267(7) Uani 1 1 d . . .
H17 H 0.523 0.5415 0.0837 0.032 Uiso 1 1 calc R . .
C18 C 0.4575(3) 0.6933(3) 0.0594(2) 0.0350(8) Uani 1 1 d . . .
H18 H 0.48 0.706 -0.0021 0.042 Uiso 1 1 calc R . .
C19 C 0.3995(3) 0.7719(3) 0.0974(3) 0.0377(9) Uani 1 1 d . . .
H19 H 0.3811 0.8387 0.0618 0.045 Uiso 1 1 calc R . .
C20 C 0.3675(3) 0.7546(3) 0.1871(2) 0.0338(8) Uani 1 1 d . . .
H20 H 0.3293 0.8095 0.2133 0.041 Uiso 1 1 calc R . .
C21 C 0.3912(3) 0.6571(3) 0.2384(2) 0.0273(7) Uani 1 1 d . . .
H21 H 0.3662 0.6448 0.2993 0.033 Uiso 1 1 calc R . .
C22 C 0.5704(2) 0.4504(2) 0.35904(19) 0.0216(6) Uani 1 1 d . . .
C23 C 0.6248(3) 0.3575(3) 0.4120(2) 0.0252(7) Uani 1 1 d . . .
H23 H 0.6205 0.2968 0.3992 0.03 Uiso 1 1 calc R . .
C24 C 0.6850(3) 0.3529(3) 0.4831(2) 0.0321(8) Uani 1 1 d . . .
H24 H 0.7222 0.2894 0.5184 0.039 Uiso 1 1 calc R . .
C25 C 0.6906(3) 0.4406(3) 0.5024(2) 0.0318(8) Uani 1 1 d . . .
H25 H 0.7319 0.4375 0.5511 0.038 Uiso 1 1 calc R . .
C26 C 0.6361(3) 0.5333(3) 0.4513(2) 0.0310(8) Uani 1 1 d . . .
H26 H 0.639 0.5936 0.4658 0.037 Uiso 1 1 calc R . .
C27 C 0.5775(3) 0.5386(3) 0.3791(2) 0.0260(7) Uani 1 1 d . . .
H27 H 0.5422 0.6024 0.3432 0.031 Uiso 1 1 calc R . .
C28 C 0.3602(3) 0.4204(2) 0.3206(2) 0.0226(6) Uani 1 1 d . . .
C29 C 0.3649(3) 0.3314(3) 0.3841(2) 0.0326(8) Uani 1 1 d . . .
H29 H 0.4369 0.288 0.4022 0.039 Uiso 1 1 calc R . .
C30 C 0.2669(3) 0.3047(3) 0.4217(3) 0.0426(9) Uani 1 1 d . . .
H30 H 0.2715 0.2434 0.4651 0.051 Uiso 1 1 calc R . .
C31 C 0.1613(3) 0.3679(4) 0.3956(3) 0.0465(10) Uani 1 1 d . . .
H31 H 0.0936 0.3501 0.4213 0.056 Uiso 1 1 calc R . .
C32 C 0.1553(3) 0.4558(3) 0.3329(3) 0.0447(10) Uani 1 1 d . . .
H32 H 0.083 0.4987 0.3154 0.054 Uiso 1 1 calc R . .
C33 C 0.2534(3) 0.4833(3) 0.2945(2) 0.0325(8) Uani 1 1 d . . .
H33 H 0.2481 0.5443 0.2507 0.039 Uiso 1 1 calc R . .
C34 C 0.8396(3) 0.3516(2) 0.0849(2) 0.0217(6) Uani 1 1 d . . .
C35 C 0.7893(3) 0.3254(3) 0.0231(2) 0.0285(7) Uani 1 1 d . . .
H35 H 0.7201 0.3063 0.0392 0.034 Uiso 1 1 calc R . .
C36 C 0.8383(3) 0.3263(3) -0.0623(2) 0.0342(8) Uani 1 1 d . . .
H36 H 0.8023 0.3086 -0.1041 0.041 Uiso 1 1 calc R . .
C37 C 0.9393(3) 0.3530(3) -0.0863(2) 0.0333(8) Uani 1 1 d . . .
H37 H 0.974 0.3522 -0.1441 0.04 Uiso 1 1 calc R . .
C38 C 0.9896(3) 0.3810(3) -0.0254(2) 0.0307(8) Uani 1 1 d . . .
H38 H 1.0587 0.4003 -0.042 0.037 Uiso 1 1 calc R . .
C39 C 0.9403(3) 0.3812(3) 0.0590(2) 0.0262(7) Uani 1 1 d . . .
H39 H 0.9751 0.4014 0.0999 0.031 Uiso 1 1 calc R . .
C40 C 0.8725(3) 0.2451(3) 0.2696(2) 0.0254(7) Uani 1 1 d . . .
C41 C 0.8306(3) 0.1697(3) 0.3266(2) 0.0291(7) Uani 1 1 d . . .
H41 H 0.752 0.1732 0.3284 0.035 Uiso 1 1 calc R . .
C42 C 0.9026(3) 0.0886(3) 0.3815(2) 0.0362(8) Uani 1 1 d . . .
H42 H 0.8734 0.0374 0.4207 0.043 Uiso 1 1 calc R . .
C43 C 1.0174(3) 0.0839(3) 0.3782(2) 0.0412(9) Uani 1 1 d . . .
H43 H 1.0671 0.0287 0.415 0.049 Uiso 1 1 calc R . .
C44 C 1.0595(3) 0.1580(3) 0.3223(3) 0.0444(10) Uani 1 1 d . . .
H44 H 1.1384 0.1538 0.3205 0.053 Uiso 1 1 calc R . .
C45 C 0.9887(3) 0.2388(3) 0.2686(2) 0.0359(8) Uani 1 1 d . . .
H45 H 1.0187 0.2904 0.2307 0.043 Uiso 1 1 calc R . .
C46 C 0.7924(3) 0.4636(3) 0.2184(2) 0.0255(7) Uani 1 1 d . . .
C47 C 0.8406(3) 0.4662(3) 0.2936(2) 0.0312(8) Uani 1 1 d . . .
H47 H 0.8708 0.4053 0.3354 0.037 Uiso 1 1 calc R . .
C48 C 0.8445(3) 0.5586(3) 0.3075(3) 0.0418(10) Uani 1 1 d . . .
H48 H 0.8788 0.5603 0.3583 0.05 Uiso 1 1 calc R . .
C49 C 0.7992(4) 0.6466(3) 0.2482(3) 0.0487(11) Uani 1 1 d . . .
H49 H 0.8006 0.7091 0.2588 0.058 Uiso 1 1 calc R . .
C50 C 0.7515(3) 0.6452(3) 0.1731(3) 0.0434(10) Uani 1 1 d . . .
H50 H 0.7209 0.7066 0.1321 0.052 Uiso 1 1 calc R . .
C51 C 0.7483(3) 0.5541(3) 0.1577(2) 0.0309(8) Uani 1 1 d . . .
H51 H 0.716 0.5532 0.1057 0.037 Uiso 1 1 calc R . .
N1 N 0.5126(2) 0.1262(2) 0.21847(19) 0.0268(6) Uani 1 1 d . . .
H1N1 H 0.492(3) 0.081(3) 0.236(2) 0.020(10) Uiso 1 1 d . . .
N2 N 0.6904(2) 0.0210(2) 0.2320(2) 0.0321(7) Uani 1 1 d . . .
H1N2 H 0.657(3) -0.021(3) 0.263(3) 0.036(11) Uiso 1 1 d . . .
O1 O 0.66801(17) 0.18720(16) 0.16491(14) 0.0234(5) Uani 1 1 d . . .
C14 C 1.0731(3) 0.0413(3) 0.0954(3) 0.0502(11) Uani 1 1 d D . .
F1A F 1.0254(9) 0.1282(10) 0.0455(12) 0.146(6) Uani 0.62(3) 1 d PD A 3
F2A F 1.1576(12) 0.0501(18) 0.1364(6) 0.103(5) Uani 0.62(3) 1 d PD A 3
F3A F 1.1261(13) -0.0204(8) 0.0444(8) 0.077(3) Uani 0.62(3) 1 d PD A 3
F1B F 1.1168(18) 0.1067(16) 0.1164(13) 0.089(6) Uani 0.38(3) 1 d PD A 4
F2B F 1.0142(10) 0.0978(12) 0.0244(7) 0.064(4) Uani 0.38(3) 1 d PD A 4
F3B F 1.1568(12) -0.0202(10) 0.0587(11) 0.060(4) Uani 0.38(3) 1 d PD A 4
F4A F 0.9619(3) -0.2927(3) 0.3878(3) 0.0779(16) Uani 0.840(8) 1 d PD B 1
F5A F 1.0347(5) -0.2045(3) 0.4364(3) 0.101(2) Uani 0.840(8) 1 d PD B 1
F6A F 1.1281(3) -0.2779(4) 0.3399(3) 0.120(3) Uani 0.840(8) 1 d PD B 1
F4B F 0.9643(18) -0.2508(19) 0.4311(11) 0.103(9) Uiso 0.160(8) 1 d PD B 2
F5B F 1.0489(19) -0.3020(13) 0.3174(12) 0.079(7) Uiso 0.160(8) 1 d PD B 2
F6B F 1.1217(11) -0.2179(16) 0.3745(13) 0.066(6) Uiso 0.160(8) 1 d PD B 2
P1 P 0.49248(6) 0.44831(6) 0.26759(5) 0.01955(16) Uani 1 1 d . . .
P2 P 0.77469(6) 0.34830(6) 0.19787(5) 0.02003(16) Uani 1 1 d . . .
Pt Pt 0.588784(9) 0.328683(9) 0.198812(7) 0.01921(5) Uani 1 1 d . . .
O1A O 0.5970(7) 0.9490(5) 0.0460(4) 0.0614(17) Uani 0.5 1 d PU C -5
C2A C 0.4053(8) 0.9804(6) 0.1027(5) 0.0453(19) Uani 0.5 1 d PU C -5
H2A1 H 0.3305 1.0284 0.092 0.068 Uiso 0.5 1 calc PR C -5
H2A2 H 0.4278 0.9776 0.1616 0.068 Uiso 0.5 1 calc PR C -5
H2A3 H 0.4015 0.9134 0.0997 0.068 Uiso 0.5 1 calc PR C -5
C1A C 0.4865(12) 1.0121(8) 0.0373(7) 0.073(3) Uani 0.5 1 d PU C -5
H1A H 0.4616 1.0165 -0.0219 0.087 Uiso 0.5 1 calc PR C -5
H1B H 0.4878 1.0807 0.0399 0.087 Uiso 0.5 1 calc PR C -5
S S 0.48769(10) -0.12498(8) 0.35800(7) 0.0455(3) Uani 1 1 d . . .
O2 O 0.4715(3) -0.2228(2) 0.3783(2) 0.0635(9) Uani 1 1 d . . .
O3 O 0.4449(4) -0.0595(3) 0.2745(2) 0.0697(10) Uani 1 1 d . . .
O4 O 0.5959(3) -0.1163(3) 0.3744(3) 0.0712(10) Uani 1 1 d . . .
C52 C 0.3924(4) -0.0636(3) 0.4374(3) 0.0545(12) Uani 1 1 d . . .
F7 F 0.3922(4) 0.0317(2) 0.4243(2) 0.0937(12) Uani 1 1 d . . .
F8 F 0.4176(3) -0.1084(2) 0.52057(18) 0.0802(9) Uani 1 1 d . . .
F9 F 0.2869(3) -0.0668(3) 0.4319(3) 0.1068(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0163(14) 0.0248(16) 0.0214(15) -0.0061(12) -0.0050(11) -0.0049(12)
C2 0.0215(16) 0.0276(17) 0.0274(16) -0.0079(14) -0.0064(13) -0.0041(13)
C3 0.0193(16) 0.0336(19) 0.0321(18) -0.0075(15) -0.0091(13) 0.0003(14)
C4 0.0168(16) 0.043(2) 0.0388(19) -0.0114(16) -0.0080(14) -0.0088(15)
C5 0.0221(16) 0.0312(19) 0.0394(19) -0.0061(15) -0.0022(14) -0.0107(14)
C6 0.0165(15) 0.0321(18) 0.0229(15) -0.0047(13) -0.0014(12) -0.0051(13)
C7 0.0183(15) 0.0235(16) 0.0256(16) -0.0051(13) -0.0038(12) -0.0050(13)
C8 0.0194(16) 0.0262(18) 0.043(2) -0.0121(15) -0.0031(14) -0.0038(13)
C9 0.0238(17) 0.0296(19) 0.044(2) -0.0128(16) -0.0009(15) -0.0053(14)
C10 0.0236(18) 0.033(2) 0.059(2) -0.0196(18) 0.0041(17) -0.0051(15)
C11 0.0211(18) 0.038(2) 0.076(3) -0.022(2) -0.0077(18) -0.0008(16)
C12 0.0281(19) 0.031(2) 0.058(2) -0.0137(18) -0.0081(17) -0.0001(15)
C13 0.0249(17) 0.0265(18) 0.046(2) -0.0096(16) -0.0048(15) -0.0026(14)
C15 0.040(2) 0.038(2) 0.085(4) -0.006(2) -0.025(2) 0.000(2)
C16 0.0156(14) 0.0233(16) 0.0240(15) -0.0009(12) -0.0041(12) -0.0056(12)
C17 0.0198(16) 0.0366(19) 0.0243(16) -0.0064(14) -0.0017(13) -0.0086(14)
C18 0.0306(19) 0.041(2) 0.0290(18) 0.0010(16) -0.0025(15) -0.0109(16)
C19 0.0308(19) 0.032(2) 0.043(2) 0.0062(16) -0.0088(16) -0.0070(16)
C20 0.0270(18) 0.0279(19) 0.045(2) -0.0077(16) -0.0061(15) -0.0031(15)
C21 0.0198(16) 0.0333(19) 0.0262(16) -0.0055(14) -0.0032(13) -0.0035(14)
C22 0.0165(14) 0.0294(17) 0.0198(14) -0.0062(13) 0.0001(11) -0.0075(13)
C23 0.0236(16) 0.0260(17) 0.0258(16) -0.0051(13) -0.0022(13) -0.0069(13)
C24 0.0246(17) 0.042(2) 0.0265(17) -0.0006(15) -0.0063(14) -0.0076(15)
C25 0.0231(17) 0.054(2) 0.0221(16) -0.0099(16) -0.0030(13) -0.0143(16)
C26 0.0246(17) 0.043(2) 0.0321(18) -0.0187(16) 0.0003(14) -0.0116(15)
C27 0.0211(16) 0.0292(18) 0.0285(17) -0.0084(14) -0.0008(13) -0.0068(13)
C28 0.0187(15) 0.0304(17) 0.0223(15) -0.0102(13) 0.0007(12) -0.0091(13)
C29 0.0302(18) 0.037(2) 0.0317(18) -0.0064(15) -0.0034(14) -0.0115(16)
C30 0.041(2) 0.050(2) 0.041(2) -0.0037(18) 0.0013(17) -0.0257(19)
C31 0.030(2) 0.069(3) 0.049(2) -0.017(2) 0.0111(18) -0.029(2)
C32 0.0190(17) 0.060(3) 0.055(2) -0.010(2) -0.0020(16) -0.0122(18)
C33 0.0179(16) 0.042(2) 0.0358(19) -0.0048(16) -0.0016(14) -0.0082(15)
C34 0.0166(14) 0.0234(16) 0.0220(15) -0.0027(12) -0.0022(12) -0.0024(12)
C35 0.0233(16) 0.037(2) 0.0268(17) -0.0032(14) -0.0016(13) -0.0141(15)
C36 0.0337(19) 0.048(2) 0.0235(17) -0.0051(15) -0.0025(14) -0.0166(17)
C37 0.0305(18) 0.039(2) 0.0231(17) 0.0001(15) 0.0044(14) -0.0068(16)
C38 0.0184(16) 0.0337(19) 0.0353(18) -0.0001(15) 0.0003(14) -0.0074(14)
C39 0.0191(15) 0.0312(18) 0.0276(16) -0.0045(14) -0.0035(13) -0.0067(13)
C40 0.0216(16) 0.0319(18) 0.0210(15) -0.0068(13) -0.0062(12) -0.0016(13)
C41 0.0249(17) 0.0324(19) 0.0285(17) -0.0063(14) -0.0043(13) -0.0044(14)
C42 0.040(2) 0.033(2) 0.0304(18) -0.0047(15) -0.0082(16) -0.0012(16)
C43 0.038(2) 0.044(2) 0.0316(19) -0.0023(17) -0.0146(16) 0.0040(18)
C44 0.0210(18) 0.063(3) 0.040(2) -0.0032(19) -0.0107(15) -0.0002(18)
C45 0.0213(17) 0.047(2) 0.0329(19) 0.0019(16) -0.0061(14) -0.0066(16)
C46 0.0157(15) 0.0302(18) 0.0336(17) -0.0123(14) 0.0024(13) -0.0081(13)
C47 0.0195(16) 0.041(2) 0.0381(19) -0.0162(16) 0.0025(14) -0.0106(15)
C48 0.0261(19) 0.059(3) 0.054(2) -0.033(2) 0.0088(17) -0.0207(19)
C49 0.036(2) 0.045(3) 0.079(3) -0.038(2) 0.018(2) -0.0217(19)
C50 0.031(2) 0.030(2) 0.068(3) -0.0122(19) 0.0110(19) -0.0113(16)
C51 0.0208(16) 0.0310(19) 0.041(2) -0.0093(15) 0.0034(14) -0.0081(14)
N1 0.0179(14) 0.0240(16) 0.0350(16) 0.0031(13) -0.0048(11) -0.0072(12)
N2 0.0190(14) 0.0251(16) 0.0489(19) -0.0028(14) -0.0012(13) -0.0060(12)
O1 0.0164(10) 0.0236(12) 0.0295(12) -0.0080(9) -0.0013(9) -0.0022(9)
C14 0.028(2) 0.051(3) 0.075(3) -0.023(2) 0.009(2) -0.0123(19)
F1A 0.043(4) 0.047(5) 0.273(14) 0.049(6) 0.061(6) -0.001(4)
F2A 0.100(7) 0.172(13) 0.087(5) -0.046(7) 0.025(4) -0.112(9)
F3A 0.075(7) 0.110(6) 0.063(4) -0.045(4) 0.030(5) -0.043(5)
F1B 0.115(12) 0.093(11) 0.101(11) -0.059(9) 0.054(8) -0.086(10)
F2B 0.052(6) 0.049(7) 0.077(8) 0.016(5) 0.020(4) -0.027(5)
F3B 0.025(5) 0.043(6) 0.098(10) -0.019(5) 0.019(5) 0.006(4)
F4A 0.079(3) 0.053(2) 0.093(3) 0.025(2) -0.049(2) -0.0211(19)
F5A 0.157(5) 0.063(3) 0.078(3) -0.002(2) -0.061(3) -0.012(3)
F6A 0.055(3) 0.101(4) 0.119(4) 0.033(3) 0.014(2) 0.051(2)
P1 0.0139(4) 0.0242(4) 0.0203(4) -0.0053(3) -0.0017(3) -0.0041(3)
P2 0.0140(4) 0.0243(4) 0.0215(4) -0.0038(3) -0.0030(3) -0.0048(3)
Pt 0.01322(6) 0.02347(7) 0.02090(7) -0.00495(5) -0.00237(4) -0.00433(4)
O1A 0.094(5) 0.063(4) 0.031(3) 0.002(3) 0.003(3) -0.043(4)
C2A 0.066(5) 0.035(4) 0.037(4) -0.011(3) 0.006(4) -0.018(4)
C1A 0.135(8) 0.048(6) 0.054(6) -0.026(5) 0.041(6) -0.061(5)
S 0.0542(6) 0.0330(5) 0.0488(6) -0.0060(4) 0.0112(5) -0.0198(5)
O2 0.089(3) 0.0320(16) 0.070(2) -0.0088(15) 0.0158(19) -0.0272(16)
O3 0.122(3) 0.054(2) 0.0435(18) 0.0013(15) -0.0073(19) -0.049(2)
O4 0.0442(19) 0.067(2) 0.093(3) 0.0035(19) 0.0038(18) -0.0216(17)
C52 0.053(3) 0.036(2) 0.062(3) -0.001(2) 0.002(2) -0.003(2)
F7 0.147(3) 0.0397(17) 0.082(2) -0.0181(15) 0.013(2) -0.0094(18)
F8 0.111(3) 0.068(2) 0.0488(16) -0.0056(14) 0.0101(16) -0.0170(18)
F9 0.0466(19) 0.111(3) 0.131(3) -0.007(2) 0.0115(19) 0.0029(18)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C6 1.395(5) . ?
C1 C2 1.396(4) . ?
C1 Pt 2.044(3) . ?
C2 C3 1.398(5) . ?
C2 H2 0.95 . ?
C3 C4 1.376(5) . ?
C3 H3 0.95 . ?
C4 C5 1.387(5) . ?
C4 H4 0.95 . ?
C5 C6 1.394(5) . ?
C5 H5 0.95 . ?
C6 N1 1.430(4) . ?
C7 O1 1.270(4) . ?
C7 N1 1.329(4) . ?
C7 N2 1.355(4) . ?
C8 C9 1.383(5) . ?
C8 C13 1.395(5) . ?
C8 N2 1.413(4) . ?
C9 C10 1.392(5) . ?
C9 H9 0.95 . ?
C10 C11 1.380(6) . ?
C10 C14 1.503(6) . ?
C11 C12 1.378(6) . ?
C11 H11 0.95 . ?
C12 C13 1.389(5) . ?
C12 C15 1.501(6) . ?
C13 H13 0.95 . ?
C15 F4B 1.279(8) . ?
C15 F6B 1.285(8) . ?
C15 F6A 1.299(5) . ?
C15 F4A 1.320(5) . ?
C15 F5B 1.324(8) . ?
C15 F5A 1.340(5) . ?
C16 C17 1.395(4) . ?
C16 C21 1.399(5) . ?
C16 P1 1.816(3) . ?
C17 C18 1.382(5) . ?
C17 H17 0.95 . ?
C18 C19 1.372(5) . ?
C18 H18 0.95 . ?
C19 C20 1.386(5) . ?
C19 H19 0.95 . ?
C20 C21 1.382(5) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.395(5) . ?
C22 C23 1.398(4) . ?
C22 P1 1.825(3) . ?
C23 C24 1.386(5) . ?
C23 H23 0.95 . ?
C24 C25 1.376(5) . ?
C24 H24 0.95 . ?
C25 C26 1.385(5) . ?
C25 H25 0.95 . ?
C26 C27 1.386(5) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C29 1.387(5) . ?
C28 C33 1.401(5) . ?
C28 P1 1.829(3) . ?
C29 C30 1.382(5) . ?
C29 H29 0.95 . ?
C30 C31 1.391(6) . ?
C30 H30 0.95 . ?
C31 C32 1.366(6) . ?
C31 H31 0.95 . ?
C32 C33 1.391(5) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
C34 C35 1.383(4) . ?
C34 C39 1.398(4) . ?
C34 P2 1.837(3) . ?
C35 C36 1.391(5) . ?
C35 H35 0.95 . ?
C36 C37 1.379(5) . ?
C36 H36 0.95 . ?
C37 C38 1.386(5) . ?
C37 H37 0.95 . ?
C38 C39 1.381(5) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.387(5) . ?
C40 C45 1.402(5) . ?
C40 P2 1.829(3) . ?
C41 C42 1.396(5) . ?
C41 H41 0.95 . ?
C42 C43 1.386(6) . ?
C42 H42 0.95 . ?
C43 C44 1.369(6) . ?
C43 H43 0.95 . ?
C44 C45 1.379(5) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C47 1.391(5) . ?
C46 C51 1.400(5) . ?
C46 P2 1.823(3) . ?
C47 C48 1.399(5) . ?
C47 H47 0.95 . ?
C48 C49 1.369(6) . ?
C48 H48 0.95 . ?
C49 C50 1.379(6) . ?
C49 H49 0.95 . ?
C50 C51 1.388(5) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
N1 H1N1 0.73(4) . ?
N2 H1N2 0.83(4) . ?
O1 Pt 2.137(2) . ?
C14 F1A 1.299(6) . ?
C14 F3A 1.313(6) . ?
C14 F1B 1.320(7) . ?
C14 F3B 1.321(7) . ?
C14 F2A 1.335(6) . ?
C14 F2B 1.346(7) . ?
P1 Pt 2.2148(8) . ?
P2 Pt 2.3751(8) . ?
O1A C1A 1.398(15) . ?
C2A C1A 1.417(12) . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C1A H1A 0.99 . ?
C1A H1B 0.99 . ?
S O2 1.411(3) . ?
S O4 1.429(4) . ?
S O3 1.454(3) . ?
S C52 1.809(5) . ?
C52 F7 1.317(5) . ?
C52 F9 1.323(6) . ?
C52 F8 1.324(5) . ?

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
C6 C1 C2 116.1(3) . . ?
C6 C1 Pt 119.6(2) . . ?
C2 C1 Pt 123.6(2) . . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 N1 116.1(3) . . ?
C1 C6 N1 121.5(3) . . ?
O1 C7 N1 124.1(3) . . ?
O1 C7 N2 120.5(3) . . ?
N1 C7 N2 115.4(3) . . ?
C9 C8 C13 120.6(3) . . ?
C9 C8 N2 123.4(3) . . ?
C13 C8 N2 116.0(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 C14 118.6(3) . . ?
C9 C10 C14 119.9(4) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 C15 120.7(3) . . ?
C13 C12 C15 118.8(4) . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
F4B C15 F6B 114.0(11) . . ?
F6A C15 F4A 109.1(4) . . ?
F4B C15 F5B 109.7(10) . . ?
F6B C15 F5B 106.5(10) . . ?
F6A C15 F5A 104.5(4) . . ?
F4A C15 F5A 101.3(4) . . ?
F4B C15 C12 118.4(12) . . ?
F6B C15 C12 105.5(10) . . ?
F6A C15 C12 113.9(4) . . ?
F4A C15 C12 114.4(3) . . ?
F5B C15 C12 101.6(10) . . ?
F5A C15 C12 112.5(4) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 P1 119.6(2) . . ?
C21 C16 P1 121.5(2) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 P1 123.8(2) . . ?
C23 C22 P1 117.3(2) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 120 . . ?
C22 C27 H27 120 . . ?
C29 C28 C33 118.7(3) . . ?
C29 C28 P1 119.4(3) . . ?
C33 C28 P1 121.8(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C35 C34 C39 118.3(3) . . ?
C35 C34 P2 120.6(2) . . ?
C39 C34 P2 121.1(2) . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 C45 118.7(3) . . ?
C41 C40 P2 118.9(2) . . ?
C45 C40 P2 122.5(3) . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 119.2(4) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C47 C46 C51 119.2(3) . . ?
C47 C46 P2 123.2(3) . . ?
C51 C46 P2 117.5(3) . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 119.9(4) . . ?
C49 C50 H50 120 . . ?
C51 C50 H50 120 . . ?
C50 C51 C46 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
C7 N1 C6 124.4(3) . . ?
C7 N1 H1N1 119(3) . . ?
C6 N1 H1N1 114(3) . . ?
C7 N2 C8 128.3(3) . . ?
C7 N2 H1N2 116(3) . . ?
C8 N2 H1N2 115(3) . . ?
C7 O1 Pt 115.43(19) . . ?
F1A C14 F3A 108.8(8) . . ?
F1B C14 F3B 107.2(8) . . ?
F1A C14 F2A 109.5(6) . . ?
F3A C14 F2A 103.1(6) . . ?
F1B C14 F2B 102.0(8) . . ?
F3B C14 F2B 101.6(8) . . ?
F1A C14 C10 116.4(5) . . ?
F3A C14 C10 109.8(6) . . ?
F1B C14 C10 117.8(8) . . ?
F3B C14 C10 116.2(9) . . ?
F2A C14 C10 108.4(5) . . ?
F2B C14 C10 109.9(6) . . ?
C16 P1 C22 107.19(15) . . ?
C16 P1 C28 105.94(14) . . ?
C22 P1 C28 104.46(14) . . ?
C16 P1 Pt 117.32(10) . . ?
C22 P1 Pt 110.94(10) . . ?
C28 P1 Pt 110.11(10) . . ?
C46 P2 C40 105.46(15) . . ?
C46 P2 C34 101.77(15) . . ?
C40 P2 C34 105.30(14) . . ?
C46 P2 Pt 119.61(10) . . ?
C40 P2 Pt 115.33(11) . . ?
C34 P2 Pt 107.69(10) . . ?
C1 Pt O1 86.03(10) . . ?
C1 Pt P1 90.36(9) . . ?
O1 Pt P1 164.29(6) . . ?
C1 Pt P2 166.22(9) . . ?
O1 Pt P2 87.11(6) . . ?
P1 Pt P2 99.34(3) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
O1A C1A C2A 114.5(9) . . ?
O1A C1A H1A 108.6 . . ?
C2A C1A H1A 108.6 . . ?
O1A C1A H1B 108.6 . . ?
C2A C1A H1B 108.6 . . ?
H1A C1A H1B 107.6 . . ?
O2 S O4 117.3(2) . . ?
O2 S O3 116.0(2) . . ?
O4 S O3 112.5(2) . . ?
O2 S C52 104.0(2) . . ?
O4 S C52 102.9(2) . . ?
O3 S C52 101.3(2) . . ?
F7 C52 F9 107.9(4) . . ?
F7 C52 F8 107.9(4) . . ?
F9 C52 F8 105.4(4) . . ?
F7 C52 S 111.9(3) . . ?
F9 C52 S 110.6(4) . . ?
F8 C52 S 112.8(3) . . ?

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
_geom_torsion_publ_flag
C6 C1 C2 C3 2.5(5) . . . . ?
Pt C1 C2 C3 173.1(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C1 2.5(5) . . . . ?
C4 C5 C6 N1 -176.8(3) . . . . ?
C2 C1 C6 C5 -3.7(5) . . . . ?
Pt C1 C6 C5 -174.7(2) . . . . ?
C2 C1 C6 N1 175.6(3) . . . . ?
Pt C1 C6 N1 4.7(4) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
N2 C8 C9 C10 -178.6(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C8 C9 C10 C14 -179.8(3) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C14 C10 C11 C12 -179.6(4) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C10 C11 C12 C15 -177.9(4) . . . . ?
C11 C12 C13 C8 -0.3(6) . . . . ?
C15 C12 C13 C8 177.3(3) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
N2 C8 C13 C12 178.8(3) . . . . ?
C11 C12 C15 F4B 159.5(13) . . . . ?
C13 C12 C15 F4B -18.1(13) . . . . ?
C11 C12 C15 F6B 30.5(10) . . . . ?
C13 C12 C15 F6B -147.1(10) . . . . ?
C11 C12 C15 F6A -22.5(7) . . . . ?
C13 C12 C15 F6A 159.9(5) . . . . ?
C11 C12 C15 F4A -149.0(4) . . . . ?
C13 C12 C15 F4A 33.4(6) . . . . ?
C11 C12 C15 F5B -80.4(10) . . . . ?
C13 C12 C15 F5B 102.0(10) . . . . ?
C11 C12 C15 F5A 96.2(5) . . . . ?
C13 C12 C15 F5A -81.4(5) . . . . ?
C21 C16 C17 C18 1.6(5) . . . . ?
P1 C16 C17 C18 -177.2(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 -1.9(6) . . . . ?
C19 C20 C21 C16 2.9(5) . . . . ?
C17 C16 C21 C20 -2.7(5) . . . . ?
P1 C16 C21 C20 176.0(3) . . . . ?
C27 C22 C23 C24 -0.1(5) . . . . ?
P1 C22 C23 C24 -179.5(2) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C25 C26 C27 C22 1.8(5) . . . . ?
C23 C22 C27 C26 -1.1(5) . . . . ?
P1 C22 C27 C26 178.3(2) . . . . ?
C33 C28 C29 C30 -0.3(5) . . . . ?
P1 C28 C29 C30 -175.9(3) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C28 -0.4(6) . . . . ?
C29 C28 C33 C32 0.5(5) . . . . ?
P1 C28 C33 C32 176.0(3) . . . . ?
C39 C34 C35 C36 1.1(5) . . . . ?
P2 C34 C35 C36 -179.2(3) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 C38 -1.5(6) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C37 C38 C39 C34 0.9(5) . . . . ?
C35 C34 C39 C38 -1.9(5) . . . . ?
P2 C34 C39 C38 178.4(3) . . . . ?
C45 C40 C41 C42 -0.4(5) . . . . ?
P2 C40 C41 C42 178.9(3) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C45 0.2(6) . . . . ?
C43 C44 C45 C40 -1.0(6) . . . . ?
C41 C40 C45 C44 1.1(5) . . . . ?
P2 C40 C45 C44 -178.2(3) . . . . ?
C51 C46 C47 C48 -0.1(5) . . . . ?
P2 C46 C47 C48 -175.8(3) . . . . ?
C46 C47 C48 C49 1.2(5) . . . . ?
C47 C48 C49 C50 -1.5(6) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C49 C50 C51 C46 0.5(5) . . . . ?
C47 C46 C51 C50 -0.8(5) . . . . ?
P2 C46 C51 C50 175.2(3) . . . . ?
O1 C7 N1 C6 11.9(5) . . . . ?
N2 C7 N1 C6 -167.8(3) . . . . ?
C5 C6 N1 C7 140.7(3) . . . . ?
C1 C6 N1 C7 -38.7(5) . . . . ?
O1 C7 N2 C8 2.0(5) . . . . ?
N1 C7 N2 C8 -178.3(3) . . . . ?
C9 C8 N2 C7 -27.3(6) . . . . ?
C13 C8 N2 C7 154.7(4) . . . . ?
N1 C7 O1 Pt 39.6(4) . . . . ?
N2 C7 O1 Pt -140.8(3) . . . . ?
C11 C10 C14 F1A -171.1(14) . . . . ?
C9 C10 C14 F1A 8.8(14) . . . . ?
C11 C10 C14 F3A 64.8(10) . . . . ?
C9 C10 C14 F3A -115.3(10) . . . . ?
C11 C10 C14 F1B -85.3(14) . . . . ?
C9 C10 C14 F1B 94.6(14) . . . . ?
C11 C10 C14 F3B 43.9(11) . . . . ?
C9 C10 C14 F3B -136.2(10) . . . . ?
C11 C10 C14 F2A -47.2(12) . . . . ?
C9 C10 C14 F2A 132.7(11) . . . . ?
C11 C10 C14 F2B 158.5(9) . . . . ?
C9 C10 C14 F2B -21.6(9) . . . . ?
C17 C16 P1 C22 124.4(3) . . . . ?
C21 C16 P1 C22 -54.3(3) . . . . ?
C17 C16 P1 C28 -124.5(3) . . . . ?
C21 C16 P1 C28 56.8(3) . . . . ?
C17 C16 P1 Pt -1.1(3) . . . . ?
C21 C16 P1 Pt -179.8(2) . . . . ?
C27 C22 P1 C16 9.8(3) . . . . ?
C23 C22 P1 C16 -170.8(2) . . . . ?
C27 C22 P1 C28 -102.3(3) . . . . ?
C23 C22 P1 C28 77.1(3) . . . . ?
C27 C22 P1 Pt 139.1(2) . . . . ?
C23 C22 P1 Pt -41.6(3) . . . . ?
C29 C28 P1 C16 -172.7(3) . . . . ?
C33 C28 P1 C16 11.8(3) . . . . ?
C29 C28 P1 C22 -59.7(3) . . . . ?
C33 C28 P1 C22 124.8(3) . . . . ?
C29 C28 P1 Pt 59.5(3) . . . . ?
C33 C28 P1 Pt -116.0(3) . . . . ?
C47 C46 P2 C40 -19.0(3) . . . . ?
C51 C46 P2 C40 165.2(2) . . . . ?
C47 C46 P2 C34 -128.7(3) . . . . ?
C51 C46 P2 C34 55.5(3) . . . . ?
C47 C46 P2 Pt 112.9(3) . . . . ?
C51 C46 P2 Pt -62.9(3) . . . . ?
C41 C40 P2 C46 126.9(3) . . . . ?
C45 C40 P2 C46 -53.8(3) . . . . ?
C41 C40 P2 C34 -126.0(3) . . . . ?
C45 C40 P2 C34 53.4(3) . . . . ?
C41 C40 P2 Pt -7.4(3) . . . . ?
C45 C40 P2 Pt 171.9(3) . . . . ?
C35 C34 P2 C46 -138.3(3) . . . . ?
C39 C34 P2 C46 41.4(3) . . . . ?
C35 C34 P2 C40 111.8(3) . . . . ?
C39 C34 P2 C40 -68.5(3) . . . . ?
C35 C34 P2 Pt -11.7(3) . . . . ?
C39 C34 P2 Pt 168.0(2) . . . . ?
C6 C1 Pt O1 29.3(2) . . . . ?
C2 C1 Pt O1 -141.0(3) . . . . ?
C6 C1 Pt P1 -135.4(2) . . . . ?
C2 C1 Pt P1 54.3(3) . . . . ?
C6 C1 Pt P2 89.6(4) . . . . ?
C2 C1 Pt P2 -80.6(5) . . . . ?
C7 O1 Pt C1 -52.0(2) . . . . ?
C7 O1 Pt P1 25.1(4) . . . . ?
C7 O1 Pt P2 139.9(2) . . . . ?
C16 P1 Pt C1 -87.37(14) . . . . ?
C22 P1 Pt C1 148.99(14) . . . . ?
C28 P1 Pt C1 33.86(14) . . . . ?
C16 P1 Pt O1 -163.9(2) . . . . ?
C22 P1 Pt O1 72.5(2) . . . . ?
C28 P1 Pt O1 -42.6(2) . . . . ?
C16 P1 Pt P2 82.80(11) . . . . ?
C22 P1 Pt P2 -40.84(11) . . . . ?
C28 P1 Pt P2 -155.98(11) . . . . ?
C46 P2 Pt C1 117.4(4) . . . . ?
C40 P2 Pt C1 -115.2(4) . . . . ?
C34 P2 Pt C1 2.1(4) . . . . ?
C46 P2 Pt O1 177.62(14) . . . . ?
C40 P2 Pt O1 -54.91(13) . . . . ?
C34 P2 Pt O1 62.31(12) . . . . ?
C46 P2 Pt P1 -16.80(13) . . . . ?
C40 P2 Pt P1 110.67(12) . . . . ?
C34 P2 Pt P1 -132.10(11) . . . . ?
O2 S C52 F7 -176.4(4) . . . . ?
O4 S C52 F7 60.8(4) . . . . ?
O3 S C52 F7 -55.7(4) . . . . ?
O2 S C52 F9 -56.1(4) . . . . ?
O4 S C52 F9 -178.9(3) . . . . ?
O3 S C52 F9 64.6(4) . . . . ?
O2 S C52 F8 61.7(4) . . . . ?
O4 S C52 F8 -61.1(4) . . . . ?
O3 S C52 F8 -177.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N1 O3 0.73(4) 2.16(4) 2.886(4) 172(4) .
N2 H1N2 O4 0.83(4) 2.12(4) 2.923(5) 161(4) .

# END of CIF