Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
#==============================================================================
# 1. SUBMISSION DETAILS
_journal_coden_Cambridge         222
_publ_contact_author             
;
Prof. Dr. M. RASHIDI
Department of Chemistry
Faculty of Sciences
Shiraz University
Shiraz 71454
Iran
;
_publ_contact_author_phone       +98-711-2284822
_publ_contact_author_fax         +98-711-2286008
_publ_contact_author_email       
'2006RASHIDI@GMAIL.COM, rashidi@chem.susc.ac.ir'
_publ_requested_journal          'Dalton Trans.'

#==============================================================================
# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
Aryl, methyl-diplatinum complexes each with a metal-metal donor-acceptor bond
and bridging 2-diphenylphosphinopyridine (PN) ligands: general synthetic
approach and mechanism of isomerization
;

loop_
_publ_author_name
_publ_author_address
'Shafaatian, B'
; Department of Chemistry
Faculty of Sciences
Shiraz University
Shiraz 71454
Iran
;
'Akbari, A.'
; Department of Chemistry
Faculty of Sciences
Shiraz University
Shiraz 71454
Iran
;
'Heinemann, F. W.'
; Institut f\"ur Anorganische Chemie
Universit\"at Erlangen-N\"urnberg
Egerlandstr. 1
D-91058 Erlangen
Bundesrepublik Deutschland
;
'Rashidi, M.'
; Department of Chemistry
Faculty of Sciences
Shiraz University
Shiraz 71454
Iran
;

# 4. RESULTS FOR 11a * 0.75 n-pentane * 0.31 CH2Cl2

data_mr0601
_database_code_depnum_ccdc_archive 'CCDC 650140'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C49 H45 N2 P2 Pt2, C2 F3 O2, 0.313(C H2 Cl2), 0.75(C5 H12)
;

_chemical_formula_sum            'C55.06 H54.63 Cl0.63 F3 N2 O2 P2 Pt2'
_chemical_formula_weight         1307.66

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.912(4)
_cell_length_b                   19.044(2)
_cell_length_c                   13.6246(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.287(8)
_cell_angle_gamma                90.00
_cell_volume                     10135.8(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    481
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5109
_exptl_absorpt_coefficient_mu    5.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
\w-rotations with 1.70 \% and 170 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85125
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         27.10
_reflns_number_total             11160
_reflns_number_gt                9103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
;
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^ > 2sigma(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.

Some apparent short intramolecular C...C or H...H contacts are due to only
partially occupied sites by disordered n-pentane or dichloro methane
solvent molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0064P)^2^+108.3202P] where P=(Fo^2^+2Fc^2^)/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         11160
_refine_ls_number_parameters     713
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.006
_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 0.618117(4) 0.370077(9) 0.923011(14) 0.01448(5) Uani 1 1 d . . .
Pt2 Pt 0.654690(5) 0.348376(9) 1.118072(13) 0.01488(5) Uani 1 1 d . . .
P1 P 0.60506(3) 0.25689(7) 0.91438(9) 0.0160(2) Uani 1 1 d . . .
P2 P 0.69175(3) 0.39838(6) 1.03765(9) 0.0155(2) Uani 1 1 d . . .
N1 N 0.66173(10) 0.2415(2) 1.0805(3) 0.0158(8) Uani 1 1 d . . .
N2 N 0.63711(10) 0.4728(2) 0.9351(3) 0.0162(8) Uani 1 1 d . . .
C1 C 0.68809(12) 0.2062(3) 1.1455(4) 0.0192(10) Uani 1 1 d . . .
H1A H 0.7032 0.2309 1.2014 0.023 Uiso 1 1 calc R . .
C2 C 0.69396(13) 0.1357(3) 1.1340(4) 0.0228(11) Uani 1 1 d . . .
H2A H 0.7128 0.1125 1.1807 0.027 Uiso 1 1 calc R . .
C3 C 0.67194(14) 0.0994(3) 1.0534(4) 0.0277(12) Uani 1 1 d . . .
H3A H 0.6751 0.0507 1.0443 0.033 Uiso 1 1 calc R . .
C4 C 0.64501(14) 0.1358(3) 0.9856(4) 0.0263(11) Uani 1 1 d . . .
H4A H 0.6298 0.1122 0.9288 0.032 Uiso 1 1 calc R . .
C5 C 0.64059(12) 0.2067(3) 1.0016(4) 0.0176(10) Uani 1 1 d . . .
C6 C 0.60147(13) 0.2131(3) 0.7923(4) 0.0206(10) Uani 1 1 d . . .
C7 C 0.57444(14) 0.1710(3) 0.7419(4) 0.0280(12) Uani 1 1 d . . .
H7A H 0.5558 0.1649 0.7690 0.034 Uiso 1 1 calc R . .
C8 C 0.57437(16) 0.1373(3) 0.6510(4) 0.0353(14) Uani 1 1 d . . .
H8A H 0.5555 0.1088 0.6156 0.042 Uiso 1 1 calc R . .
C9 C 0.60174(16) 0.1455(3) 0.6125(4) 0.0383(15) Uani 1 1 d . . .
H9A H 0.6017 0.1221 0.5509 0.046 Uiso 1 1 calc R . .
C10 C 0.62902(16) 0.1870(3) 0.6624(4) 0.0355(14) Uani 1 1 d . . .
H10A H 0.6478 0.1923 0.6354 0.043 Uiso 1 1 calc R . .
C11 C 0.62909(14) 0.2213(3) 0.7526(4) 0.0288(12) Uani 1 1 d . . .
H11A H 0.6479 0.2504 0.7872 0.035 Uiso 1 1 calc R . .
C12 C 0.56743(12) 0.2314(3) 0.9508(4) 0.0204(10) Uani 1 1 d . . .
C13 C 0.56902(14) 0.1838(3) 1.0299(4) 0.0279(12) Uani 1 1 d . . .
H13A H 0.5903 0.1629 1.0659 0.033 Uiso 1 1 calc R . .
C14 C 0.53979(15) 0.1670(3) 1.0563(4) 0.0335(14) Uani 1 1 d . . .
H14A H 0.5410 0.1348 1.1105 0.040 Uiso 1 1 calc R . .
C15 C 0.50908(15) 0.1970(3) 1.0040(5) 0.0348(14) Uani 1 1 d . . .
H15A H 0.4890 0.1852 1.0221 0.042 Uiso 1 1 calc R . .
C16 C 0.50695(14) 0.2445(3) 0.9248(5) 0.0345(14) Uani 1 1 d . . .
H16A H 0.4856 0.2650 0.8888 0.041 Uiso 1 1 calc R . .
C17 C 0.53631(13) 0.2617(3) 0.8987(5) 0.0285(12) Uani 1 1 d . . .
H17A H 0.5351 0.2944 0.8451 0.034 Uiso 1 1 calc R . .
C18 C 0.61805(13) 0.5307(3) 0.8995(4) 0.0200(10) Uani 1 1 d . . .
H18A H 0.5945 0.5254 0.8629 0.024 Uiso 1 1 calc R . .
C19 C 0.63211(13) 0.5973(3) 0.9154(4) 0.0220(11) Uani 1 1 d . . .
H19A H 0.6180 0.6373 0.8934 0.026 Uiso 1 1 calc R . .
C20 C 0.66643(14) 0.6055(3) 0.9627(4) 0.0229(11) Uani 1 1 d . . .
H20A H 0.6764 0.6510 0.9725 0.027 Uiso 1 1 calc R . .
C21 C 0.68659(13) 0.5462(3) 0.9965(4) 0.0200(10) Uani 1 1 d . . .
H21A H 0.7106 0.5505 1.0281 0.024 Uiso 1 1 calc R . .
C22 C 0.67096(12) 0.4808(2) 0.9830(3) 0.0167(10) Uani 1 1 d . . .
C23 C 0.73365(13) 0.4224(3) 1.1237(4) 0.0239(11) Uani 1 1 d . . .
C24 C 0.73843(16) 0.4196(4) 1.2284(5) 0.0463(18) Uani 1 1 d . . .
H24A H 0.7198 0.4084 1.2539 0.056 Uiso 1 1 calc R . .
C25 C 0.77079(19) 0.4335(5) 1.2963(6) 0.074(3) Uani 1 1 d . . .
H25A H 0.7740 0.4321 1.3683 0.089 Uiso 1 1 calc R . .
C26 C 0.79779(17) 0.4490(4) 1.2608(7) 0.064(3) Uani 1 1 d . . .
H26A H 0.8197 0.4579 1.3078 0.077 Uiso 1 1 calc R . .
C27 C 0.79318(16) 0.4518(3) 1.1571(6) 0.0479(18) Uani 1 1 d . . .
H27A H 0.8120 0.4630 1.1324 0.058 Uiso 1 1 calc R . .
C28 C 0.76125(14) 0.4385(3) 1.0880(5) 0.0363(14) Uani 1 1 d . . .
H28A H 0.7583 0.4404 1.0162 0.044 Uiso 1 1 calc R . .
C29 C 0.70119(11) 0.3575(3) 0.9278(3) 0.0181(10) Uani 1 1 d . . .
C30 C 0.69876(14) 0.3940(3) 0.8373(4) 0.0284(12) Uani 1 1 d . . .
H30A H 0.6918 0.4418 0.8313 0.034 Uiso 1 1 calc R . .
C31 C 0.70636(15) 0.3614(3) 0.7564(4) 0.0361(14) Uani 1 1 d . . .
H31A H 0.7048 0.3870 0.6954 0.043 Uiso 1 1 calc R . .
C32 C 0.71631(13) 0.2916(3) 0.7632(4) 0.0315(13) Uani 1 1 d . . .
H32A H 0.7214 0.2693 0.7071 0.038 Uiso 1 1 calc R . .
C33 C 0.71878(13) 0.2548(3) 0.8523(4) 0.0270(12) Uani 1 1 d . . .
H33A H 0.7255 0.2069 0.8574 0.032 Uiso 1 1 calc R . .
C34 C 0.71148(12) 0.2872(3) 0.9346(4) 0.0208(10) Uani 1 1 d . . .
H34A H 0.7135 0.2615 0.9958 0.025 Uiso 1 1 calc R . .
C35 C 0.58826(12) 0.3879(3) 0.7785(4) 0.0187(10) Uani 1 1 d . . .
C36 C 0.59988(13) 0.3788(3) 0.6923(4) 0.0250(11) Uani 1 1 d . . .
H36A H 0.6229 0.3651 0.7018 0.030 Uiso 1 1 calc R . .
C37 C 0.57829(15) 0.3893(3) 0.5933(4) 0.0304(13) Uani 1 1 d . . .
H37A H 0.5869 0.3824 0.5365 0.036 Uiso 1 1 calc R . .
C38 C 0.54458(14) 0.4096(3) 0.5753(4) 0.0292(12) Uani 1 1 d . . .
C39 C 0.53323(13) 0.4217(3) 0.6606(4) 0.0288(12) Uani 1 1 d . . .
H39A H 0.5105 0.4379 0.6509 0.035 Uiso 1 1 calc R . .
C40 C 0.55468(12) 0.4105(3) 0.7601(4) 0.0224(11) Uani 1 1 d . . .
H40A H 0.5461 0.4184 0.8167 0.027 Uiso 1 1 calc R . .
C41 C 0.52105(18) 0.4177(4) 0.4670(5) 0.0483(17) Uani 1 1 d . . .
H41A H 0.5335 0.4061 0.4179 0.072 Uiso 1 1 calc R . .
H41B H 0.5129 0.4663 0.4562 0.072 Uiso 1 1 calc R . .
H41C H 0.5014 0.3860 0.4568 0.072 Uiso 1 1 calc R . .
C42 C 0.61922(12) 0.3141(2) 1.1865(3) 0.0174(10) Uani 1 1 d . . .
C43 C 0.58630(13) 0.3430(3) 1.1671(4) 0.0223(11) Uani 1 1 d . . .
H43A H 0.5794 0.3800 1.1185 0.027 Uiso 1 1 calc R . .
C44 C 0.56353(12) 0.3186(3) 1.2174(4) 0.0228(11) Uani 1 1 d . . .
H44A H 0.5413 0.3388 1.2017 0.027 Uiso 1 1 calc R . .
C45 C 0.57254(13) 0.2650(3) 1.2906(4) 0.0204(10) Uani 1 1 d . . .
C46 C 0.60492(13) 0.2364(3) 1.3102(4) 0.0204(10) Uani 1 1 d . . .
H46A H 0.6118 0.2002 1.3600 0.025 Uiso 1 1 calc R . .
C47 C 0.62764(12) 0.2594(2) 1.2584(4) 0.0180(10) Uani 1 1 d . . .
H47A H 0.6494 0.2375 1.2723 0.022 Uiso 1 1 calc R . .
C48 C 0.54773(14) 0.2391(3) 1.3465(5) 0.0321(13) Uani 1 1 d . . .
H48A H 0.5587 0.2021 1.3952 0.048 Uiso 1 1 calc R . .
H48B H 0.5272 0.2202 1.2965 0.048 Uiso 1 1 calc R . .
H48C H 0.5414 0.2782 1.3839 0.048 Uiso 1 1 calc R . .
C49 C 0.64711(14) 0.4460(2) 1.1721(4) 0.0226(11) Uani 1 1 d . . .
H49A H 0.6591 0.4488 1.2458 0.034 Uiso 1 1 calc R . .
H49B H 0.6226 0.4537 1.1604 0.034 Uiso 1 1 calc R . .
H49C H 0.6561 0.4821 1.1356 0.034 Uiso 1 1 calc R . .
C50 C 0.8501(3) 0.5781(6) 0.1039(9) 0.039(3) Uani 0.50 1 d PDU A 1
O1 O 0.8554(3) 0.5558(5) 0.0245(7) 0.057(3) Uani 0.50 1 d PDU A 1
O2 O 0.8283(2) 0.6175(5) 0.1139(10) 0.057(3) Uani 0.50 1 d PDU A 1
C51 C 0.8774(3) 0.5493(6) 0.2040(9) 0.034(2) Uani 0.50 1 d PDU A 1
F1 F 0.8711(3) 0.5749(5) 0.2874(8) 0.056(3) Uani 0.50 1 d PDU A 1
F2 F 0.90943(17) 0.5708(4) 0.2076(7) 0.052(2) Uani 0.50 1 d PDU A 1
F3 F 0.8771(2) 0.4809(4) 0.2076(6) 0.045(2) Uani 0.50 1 d PDU A 1
C52 C 0.7825(4) 0.7233(7) 0.0459(9) 0.053(3) Uani 0.50 1 d PDU B 2
O3 O 0.8016(3) 0.7341(5) -0.0121(6) 0.046(2) Uani 0.50 1 d PDU B 2
O4 O 0.7748(3) 0.7515(7) 0.1200(8) 0.073(3) Uani 0.50 1 d PDU B 2
C53 C 0.7965(4) 0.6409(6) 0.0666(9) 0.063(3) Uani 0.50 1 d PDU B 2
F4 F 0.7700(3) 0.6035(5) 0.0192(7) 0.081(3) Uani 0.50 1 d PDU B 2
F5 F 0.8198(3) 0.6408(6) 0.0088(8) 0.088(3) Uani 0.50 1 d PDU B 2
F6 F 0.8132(3) 0.6297(5) 0.1573(6) 0.071(3) Uani 0.50 1 d PDU B 2
C101 C 0.5300(9) 0.0010(19) 0.408(3) 0.133(19) Uani 0.50 1 d PD C 2
H10B H 0.5280 -0.0249 0.4684 0.200 Uiso 0.50 1 calc PR C 2
H10C H 0.5141 -0.0187 0.3458 0.200 Uiso 0.50 1 calc PR C 2
H10D H 0.5244 0.0506 0.4146 0.200 Uiso 0.50 1 calc PR C 2
C102 C 0.5664(4) -0.0049(8) 0.4024(13) 0.059(4) Uani 0.50 1 d PD C 2
H10E H 0.5722 -0.0553 0.4030 0.071 Uiso 0.50 1 calc PR C 2
H10F H 0.5819 0.0162 0.4656 0.071 Uiso 0.50 1 calc PR C 2
C103 C 0.5742(4) 0.0288(7) 0.3106(12) 0.052(4) Uani 0.50 1 d P C 2
H10G H 0.5577 0.0108 0.2468 0.063 Uiso 0.50 1 calc PR C 2
H10H H 0.5706 0.0802 0.3129 0.063 Uiso 0.50 1 calc PR C 2
C104 C 0.6095(4) 0.0158(11) 0.3059(14) 0.061(5) Uani 0.50 1 d P C 2
H10I H 0.6135 -0.0354 0.3057 0.074 Uiso 0.50 1 calc PR C 2
H10J H 0.6261 0.0358 0.3679 0.074 Uiso 0.50 1 calc PR C 2
C105 C 0.6156(5) 0.0500(9) 0.2056(15) 0.047(4) Uani 0.50 1 d P C 2
H10K H 0.6387 0.0383 0.2032 0.070 Uiso 0.50 1 calc PR C 2
H10L H 0.6132 0.1011 0.2080 0.070 Uiso 0.50 1 calc PR C 2
H10M H 0.5987 0.0315 0.1441 0.070 Uiso 0.50 1 calc PR C 2
C201 C 0.5000 0.0076(11) 0.2500 0.053(5) Uani 0.50 2 d SP . 1
H20B H 0.4829 0.0385 0.2667 0.063 Uiso 0.25 1 calc PR . 1
H20C H 0.5171 0.0385 0.2333 0.063 Uiso 0.25 1 calc PR . 1
C202 C 0.5173(6) -0.0303(10) 0.3412(13) 0.078(7) Uani 0.50 1 d PD D 1
H20D H 0.5332 -0.0641 0.3244 0.094 Uiso 0.50 1 calc PR D 1
H20E H 0.5001 -0.0578 0.3630 0.094 Uiso 0.50 1 calc PR D 1
C203 C 0.5369(8) 0.0137(14) 0.4295(17) 0.046(6) Uani 0.50 1 d PD D 1
H20F H 0.5481 -0.0167 0.4879 0.070 Uiso 0.50 1 calc PR D 1
H20G H 0.5213 0.0459 0.4492 0.070 Uiso 0.50 1 calc PR D 1
H20H H 0.5543 0.0407 0.4095 0.070 Uiso 0.50 1 calc PR D 1
Cl1 Cl 0.7579(3) 0.6154(6) 0.1031(10) 0.048(3) Uiso 0.158(5) 1 d PD E 3
Cl2 Cl 0.7774(3) 0.7484(5) -0.0380(9) 0.048(3) Uiso 0.158(5) 1 d PD E 3
C100 C 0.7821(7) 0.6704(16) 0.041(3) 0.048(3) Uiso 0.158(5) 1 d PD E 3
H10N H 0.7906 0.6357 0.0006 0.057 Uiso 0.158(5) 1 calc PR E 3
H10O H 0.8024 0.6824 0.0997 0.057 Uiso 0.158(5) 1 calc PR E 3
Cl3 Cl 0.7863(4) 0.8090(7) 0.1592(11) 0.070(4) Uiso 0.155(6) 1 d PD F 4
Cl4 Cl 0.7597(4) 0.6382(7) 0.1157(13) 0.070(4) Uiso 0.155(6) 1 d PD F 4
C200 C 0.7624(14) 0.7322(10) 0.102(4) 0.070(4) Uiso 0.155(6) 1 d PD F 4
H20I H 0.7632 0.7360 0.0307 0.084 Uiso 0.155(6) 1 calc PR F 4
H20J H 0.7389 0.7466 0.0990 0.084 Uiso 0.155(6) 1 calc PR F 4

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
Pt1 0.01426(9) 0.01581(9) 0.01367(9) 0.00078(7) 0.00462(7) 0.00041(7)
Pt2 0.01977(9) 0.01472(9) 0.01159(9) 0.00049(7) 0.00687(7) -0.00109(7)
P1 0.0145(6) 0.0188(6) 0.0151(6) -0.0016(5) 0.0048(5) -0.0007(5)
P2 0.0183(6) 0.0156(6) 0.0136(6) 0.0003(5) 0.0061(5) -0.0006(5)
N1 0.017(2) 0.018(2) 0.016(2) 0.0011(16) 0.0101(17) -0.0013(16)
N2 0.020(2) 0.017(2) 0.013(2) 0.0004(16) 0.0065(16) 0.0003(16)
C1 0.017(2) 0.023(3) 0.018(2) 0.002(2) 0.007(2) -0.002(2)
C2 0.024(3) 0.024(3) 0.021(3) 0.006(2) 0.009(2) 0.007(2)
C3 0.038(3) 0.017(3) 0.028(3) 0.001(2) 0.011(2) 0.007(2)
C4 0.033(3) 0.023(3) 0.022(3) 0.000(2) 0.006(2) 0.001(2)
C5 0.020(2) 0.021(3) 0.015(2) 0.0057(19) 0.010(2) 0.005(2)
C6 0.025(3) 0.020(3) 0.015(2) -0.002(2) 0.004(2) 0.003(2)
C7 0.025(3) 0.028(3) 0.026(3) -0.002(2) -0.001(2) 0.004(2)
C8 0.042(3) 0.030(3) 0.024(3) -0.007(2) -0.006(3) 0.007(3)
C9 0.054(4) 0.037(3) 0.020(3) -0.005(3) 0.005(3) 0.019(3)
C10 0.040(3) 0.042(4) 0.028(3) -0.004(3) 0.015(3) 0.008(3)
C11 0.028(3) 0.040(3) 0.020(3) -0.005(2) 0.010(2) 0.001(2)
C12 0.019(2) 0.020(3) 0.025(3) -0.007(2) 0.011(2) -0.006(2)
C13 0.027(3) 0.033(3) 0.026(3) -0.004(2) 0.011(2) -0.007(2)
C14 0.039(3) 0.034(3) 0.034(3) -0.005(3) 0.022(3) -0.014(3)
C15 0.030(3) 0.036(3) 0.048(4) -0.019(3) 0.028(3) -0.016(3)
C16 0.021(3) 0.033(3) 0.053(4) -0.007(3) 0.017(3) -0.001(2)
C17 0.025(3) 0.023(3) 0.040(3) -0.001(2) 0.013(3) 0.000(2)
C18 0.024(3) 0.021(3) 0.017(3) 0.0030(19) 0.008(2) 0.003(2)
C19 0.031(3) 0.018(3) 0.019(3) 0.003(2) 0.012(2) 0.008(2)
C20 0.036(3) 0.017(2) 0.019(3) -0.001(2) 0.013(2) -0.004(2)
C21 0.023(3) 0.020(3) 0.020(3) 0.000(2) 0.010(2) -0.006(2)
C22 0.023(2) 0.018(2) 0.012(2) -0.0019(18) 0.009(2) -0.001(2)
C23 0.023(3) 0.015(3) 0.030(3) -0.001(2) 0.003(2) 0.002(2)
C24 0.031(3) 0.072(5) 0.029(3) -0.021(3) -0.002(3) 0.007(3)
C25 0.049(5) 0.119(8) 0.037(4) -0.044(5) -0.014(4) 0.019(5)
C26 0.027(4) 0.062(5) 0.085(6) -0.047(5) -0.012(4) 0.006(3)
C27 0.030(3) 0.027(3) 0.082(6) -0.007(3) 0.011(4) -0.009(3)
C28 0.023(3) 0.032(3) 0.051(4) 0.007(3) 0.007(3) -0.005(2)
C29 0.014(2) 0.027(3) 0.014(2) -0.001(2) 0.0040(18) -0.002(2)
C30 0.036(3) 0.031(3) 0.021(3) 0.008(2) 0.012(2) 0.013(2)
C31 0.036(3) 0.057(4) 0.017(3) 0.007(3) 0.011(2) 0.016(3)
C32 0.023(3) 0.052(4) 0.021(3) -0.010(3) 0.009(2) 0.008(3)
C33 0.025(3) 0.026(3) 0.033(3) -0.008(2) 0.014(2) 0.001(2)
C34 0.021(2) 0.025(3) 0.018(3) -0.002(2) 0.009(2) 0.001(2)
C35 0.022(2) 0.019(3) 0.014(2) 0.0034(19) 0.004(2) -0.003(2)
C36 0.022(3) 0.034(3) 0.020(3) 0.004(2) 0.008(2) -0.001(2)
C37 0.040(3) 0.037(3) 0.017(3) 0.005(2) 0.011(2) 0.000(3)
C38 0.033(3) 0.025(3) 0.023(3) 0.005(2) -0.001(2) -0.001(2)
C39 0.020(3) 0.035(3) 0.027(3) 0.009(2) 0.000(2) 0.005(2)
C40 0.021(3) 0.025(3) 0.021(3) 0.004(2) 0.007(2) 0.002(2)
C41 0.058(4) 0.052(4) 0.024(3) 0.002(3) -0.003(3) 0.013(3)
C42 0.021(2) 0.019(3) 0.012(2) -0.0023(19) 0.0054(19) -0.003(2)
C43 0.027(3) 0.025(3) 0.014(2) 0.002(2) 0.004(2) 0.002(2)
C44 0.016(2) 0.030(3) 0.022(3) 0.000(2) 0.004(2) 0.001(2)
C45 0.022(3) 0.024(3) 0.016(2) -0.004(2) 0.008(2) -0.007(2)
C46 0.028(3) 0.016(2) 0.019(3) 0.0025(19) 0.009(2) -0.001(2)
C47 0.020(2) 0.015(2) 0.020(3) -0.0003(19) 0.009(2) 0.0012(19)
C48 0.025(3) 0.036(3) 0.041(3) 0.007(3) 0.018(3) 0.000(2)
C49 0.037(3) 0.017(2) 0.021(3) -0.001(2) 0.018(2) -0.001(2)
C50 0.035(5) 0.022(5) 0.058(6) -0.003(5) 0.014(5) -0.012(4)
O1 0.070(6) 0.061(6) 0.036(5) -0.006(5) 0.008(5) -0.033(5)
O2 0.044(6) 0.035(5) 0.107(9) 0.001(6) 0.046(6) -0.002(4)
C51 0.038(5) 0.022(5) 0.046(6) -0.010(5) 0.019(5) -0.009(5)
F1 0.076(7) 0.053(7) 0.041(5) -0.007(5) 0.020(5) 0.001(5)
F2 0.022(3) 0.040(4) 0.089(6) 0.002(4) 0.007(4) -0.003(3)
F3 0.045(5) 0.033(5) 0.049(5) 0.003(4) -0.001(4) -0.003(4)
C52 0.069(7) 0.053(7) 0.028(6) -0.002(5) 0.002(5) -0.019(6)
O3 0.057(6) 0.049(5) 0.031(5) 0.007(4) 0.012(4) -0.024(5)
O4 0.074(8) 0.111(9) 0.028(5) -0.013(6) 0.006(5) 0.007(7)
C53 0.074(7) 0.071(7) 0.035(6) -0.011(6) 0.005(6) -0.014(6)
F4 0.095(7) 0.083(7) 0.063(6) -0.013(5) 0.021(5) -0.058(6)
F5 0.089(7) 0.117(8) 0.066(6) 0.001(6) 0.034(5) -0.008(6)
F6 0.116(8) 0.055(5) 0.035(5) -0.007(4) 0.011(5) -0.022(6)
C101 0.11(3) 0.048(19) 0.24(5) 0.01(2) 0.06(3) 0.01(2)
C102 0.082(12) 0.035(8) 0.066(10) -0.004(7) 0.033(9) 0.003(8)
C103 0.064(10) 0.028(7) 0.073(11) 0.000(7) 0.033(8) -0.005(7)
C104 0.051(11) 0.061(13) 0.067(12) 0.030(10) 0.009(9) -0.007(10)
C105 0.051(11) 0.036(10) 0.050(10) 0.010(8) 0.009(8) -0.012(7)
C201 0.062(13) 0.055(13) 0.043(12) 0.000 0.018(10) 0.000
C202 0.119(17) 0.040(10) 0.045(10) -0.007(7) -0.024(10) -0.017(10)
C203 0.063(12) 0.047(12) 0.039(8) -0.013(8) 0.030(8) -0.026(9)

_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 C35 2.014(5) . ?
Pt1 N2 2.092(4) . ?
Pt1 P1 2.2155(13) . ?
Pt1 Pt2 2.6663(4) . ?
Pt2 C42 2.051(5) . ?
Pt2 C49 2.056(5) . ?
Pt2 N1 2.138(4) . ?
Pt2 P2 2.3227(12) . ?
P1 C12 1.818(5) . ?
P1 C6 1.828(5) . ?
P1 C5 1.847(5) . ?
P2 C23 1.824(5) . ?
P2 C29 1.827(5) . ?
P2 C22 1.835(5) . ?
N1 C5 1.338(6) . ?
N1 C1 1.354(6) . ?
N2 C22 1.353(6) . ?
N2 C18 1.355(6) . ?
C1 C2 1.382(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.381(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4A 0.9500 . ?
C6 C7 1.372(7) . ?
C6 C11 1.399(7) . ?
C7 C8 1.394(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.372(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(7) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.386(7) . ?
C12 C13 1.394(7) . ?
C13 C14 1.385(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.371(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.369(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(7) . ?
C21 H21A 0.9500 . ?
C23 C24 1.382(8) . ?
C23 C28 1.390(8) . ?
C24 C25 1.397(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.364(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(7) . ?
C29 C34 1.397(7) . ?
C30 C31 1.379(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.379(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40 1.389(7) . ?
C35 C36 1.402(7) . ?
C36 C37 1.390(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.393(8) . ?
C38 C41 1.511(8) . ?
C39 C40 1.395(7) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.400(7) . ?
C42 C43 1.405(7) . ?
C43 C44 1.390(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.396(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.384(7) . ?
C45 C48 1.521(7) . ?
C46 C47 1.394(7) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O2 1.204(13) . ?
C50 O1 1.240(13) . ?
C50 C51 1.582(15) . ?
C51 F3 1.304(13) . ?
C51 F1 1.329(14) . ?
C51 F2 1.362(12) . ?
C52 O4 1.264(15) . ?
C52 O3 1.281(14) . ?
C52 C53 1.664(16) . ?
C53 F6 1.241(13) . ?
C53 F4 1.298(14) . ?
C53 F5 1.408(14) . ?
C101 C102 1.52(3) . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C102 C103 1.52(2) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.49(2) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.60(2) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C201 C202 1.430(19) 2_655 ?
C201 C202 1.430(19) . ?
C201 H20B 0.9900 . ?
C201 H20C 0.9900 . ?
C202 C203 1.49(3) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C203 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
Cl1 C100 1.811(9) . ?
Cl2 C100 1.813(9) . ?
C100 H10N 0.9900 . ?
C100 H10O 0.9900 . ?
Cl3 C200 1.802(9) . ?
Cl4 C200 1.805(9) . ?
C200 H20I 0.9900 . ?
C200 H20J 0.9900 . ?

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
C35 Pt1 N2 91.28(17) . . ?
C35 Pt1 P1 92.61(14) . . ?
N2 Pt1 P1 172.49(11) . . ?
C35 Pt1 Pt2 176.80(14) . . ?
N2 Pt1 Pt2 88.93(10) . . ?
P1 Pt1 Pt2 87.54(3) . . ?
C42 Pt2 C49 85.57(19) . . ?
C42 Pt2 N1 88.27(16) . . ?
C49 Pt2 N1 172.38(17) . . ?
C42 Pt2 P2 173.95(14) . . ?
C49 Pt2 P2 89.26(14) . . ?
N1 Pt2 P2 97.12(10) . . ?
C42 Pt2 Pt1 103.85(13) . . ?
C49 Pt2 Pt1 96.70(15) . . ?
N1 Pt2 Pt1 89.12(10) . . ?
P2 Pt2 Pt1 73.61(3) . . ?
C12 P1 C6 106.3(2) . . ?
C12 P1 C5 104.7(2) . . ?
C6 P1 C5 100.6(2) . . ?
C12 P1 Pt1 117.12(17) . . ?
C6 P1 Pt1 116.46(17) . . ?
C5 P1 Pt1 109.76(16) . . ?
C23 P2 C29 104.3(2) . . ?
C23 P2 C22 106.3(2) . . ?
C29 P2 C22 102.6(2) . . ?
C23 P2 Pt2 114.85(18) . . ?
C29 P2 Pt2 122.54(16) . . ?
C22 P2 Pt2 104.68(15) . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Pt2 124.3(3) . . ?
C1 N1 Pt2 117.0(3) . . ?
C22 N2 C18 118.5(4) . . ?
C22 N2 Pt1 116.6(3) . . ?
C18 N2 Pt1 124.9(3) . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 P1 117.2(3) . . ?
C4 C5 P1 121.1(4) . . ?
C7 C6 C11 119.7(5) . . ?
C7 C6 P1 123.8(4) . . ?
C11 C6 P1 116.4(4) . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C6 119.9(5) . . ?
C10 C11 H11A 120.0 . . ?
C6 C11 H11A 120.0 . . ?
C17 C12 C13 119.4(5) . . ?
C17 C12 P1 118.2(4) . . ?
C13 C12 P1 122.4(4) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C12 C17 C16 120.2(5) . . ?
C12 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
N2 C18 C19 121.5(5) . . ?
N2 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C22 C21 C20 118.6(5) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
N2 C22 C21 122.1(4) . . ?
N2 C22 P2 112.5(3) . . ?
C21 C22 P2 125.0(4) . . ?
C24 C23 C28 119.3(5) . . ?
C24 C23 P2 118.1(4) . . ?
C28 C23 P2 122.5(4) . . ?
C23 C24 C25 119.5(7) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 120.1(6) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
C30 C29 C34 118.5(4) . . ?
C30 C29 P2 122.3(4) . . ?
C34 C29 P2 119.1(4) . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C33 C34 C29 120.3(5) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
C40 C35 C36 116.8(4) . . ?
C40 C35 Pt1 120.6(4) . . ?
C36 C35 Pt1 122.7(4) . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C38 C37 C36 121.7(5) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C37 C38 C39 117.5(5) . . ?
C37 C38 C41 120.9(5) . . ?
C39 C38 C41 121.6(5) . . ?
C38 C39 C40 121.1(5) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C35 C40 C39 121.7(5) . . ?
C35 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 116.4(4) . . ?
C47 C42 Pt2 119.6(3) . . ?
C43 C42 Pt2 123.9(4) . . ?
C44 C43 C42 121.4(5) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 121.5(5) . . ?
C43 C44 H44A 119.2 . . ?
C45 C44 H44A 119.2 . . ?
C46 C45 C44 117.4(4) . . ?
C46 C45 C48 121.2(5) . . ?
C44 C45 C48 121.4(5) . . ?
C45 C46 C47 121.5(5) . . ?
C45 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C46 C47 C42 121.7(4) . . ?
C46 C47 H47A 119.1 . . ?
C42 C47 H47A 119.1 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Pt2 C49 H49A 109.5 . . ?
Pt2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Pt2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 O1 129.8(13) . . ?
O2 C50 C51 118.4(12) . . ?
O1 C50 C51 111.8(10) . . ?
F3 C51 F1 109.2(10) . . ?
F3 C51 F2 108.5(11) . . ?
F1 C51 F2 106.6(10) . . ?
F3 C51 C50 111.6(9) . . ?
F1 C51 C50 110.2(10) . . ?
F2 C51 C50 110.6(9) . . ?
O4 C52 O3 140.1(13) . . ?
O4 C52 C53 114.8(11) . . ?
O3 C52 C53 90.9(9) . . ?
F6 C53 F4 122.3(10) . . ?
F6 C53 F5 107.0(12) . . ?
F4 C53 F5 109.0(11) . . ?
F6 C53 C52 113.0(11) . . ?
F4 C53 C52 103.9(11) . . ?
F5 C53 C52 99.3(8) . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C101 C102 C103 117(2) . . ?
C101 C102 H10E 107.9 . . ?
C103 C102 H10E 107.9 . . ?
C101 C102 H10F 107.9 . . ?
C103 C102 H10F 107.9 . . ?
H10E C102 H10F 107.2 . . ?
C104 C103 C102 114.1(14) . . ?
C104 C103 H10G 108.7 . . ?
C102 C103 H10G 108.7 . . ?
C104 C103 H10H 108.7 . . ?
C102 C103 H10H 108.7 . . ?
H10G C103 H10H 107.6 . . ?
C103 C104 C105 111.7(14) . . ?
C103 C104 H10I 109.3 . . ?
C105 C104 H10I 109.3 . . ?
C103 C104 H10J 109.3 . . ?
C105 C104 H10J 109.3 . . ?
H10I C104 H10J 107.9 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C202 C201 C202 119(2) 2_655 . ?
C202 C201 H20B 107.5 2_655 . ?
C202 C201 H20B 107.5 . . ?
C202 C201 H20C 107.5 2_655 . ?
C202 C201 H20C 107.5 . . ?
H20B C201 H20C 107.0 . . ?
C201 C202 C203 115.2(18) . . ?
C201 C202 H20D 108.5 . . ?
C203 C202 H20D 108.5 . . ?
C201 C202 H20E 108.5 . . ?
C203 C202 H20E 108.5 . . ?
H20D C202 H20E 107.5 . . ?
C202 C203 H20F 109.5 . . ?
C202 C203 H20G 109.5 . . ?
H20F C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
H20F C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
Cl1 C100 Cl2 140.8(13) . . ?
Cl1 C100 H10N 101.8 . . ?
Cl2 C100 H10N 101.8 . . ?
Cl1 C100 H10O 101.8 . . ?
Cl2 C100 H10O 101.8 . . ?
H10N C100 H10O 104.7 . . ?
Cl3 C200 Cl4 143.5(15) . . ?
Cl3 C200 H20I 101.1 . . ?
Cl4 C200 H20I 101.1 . . ?
Cl3 C200 H20J 101.1 . . ?
Cl4 C200 H20J 101.1 . . ?
H20I C200 H20J 104.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.144

#===END OF ALL DATA

# Attachment '9a.cif'

# 4. RESULTS FOR 9a * C6H6

data_aa0501
_database_code_depnum_ccdc_archive 'CCDC 650141'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H39 N2 P2 Pt2, C6 H6, C2 F3 O2'
_chemical_formula_sum            'C50 H45 F3 N2 O2 P2 Pt2'
_chemical_formula_weight         1215.00

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  -P2yn

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                   17.636(2)
_cell_length_b                   11.141(1)
_cell_length_c                   22.748(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.187(6)
_cell_angle_gamma                90.00
_cell_volume                     4412.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    463
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    6.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker-Nonius-KappaCCD
_diffrn_measurement_method       
;
\f- and \w-rotations with 1.40 \% and 77 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96703
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         28.70
_reflns_number_total             11370
_reflns_number_gt                9857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
;
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^ > 2sigma(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     
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+5.1176P] where P=(Fo^2^+2Fc^2^)/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         11370
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0339
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.004
_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 0.178779(5) 0.877196(7) 0.547849(3) 0.00898(2) Uani 1 1 d . . .
Pt2 Pt 0.310101(5) 0.988997(7) 0.587799(4) 0.00951(2) Uani 1 1 d . . .
P1 P 0.22414(3) 0.84297(5) 0.46519(2) 0.01046(11) Uani 1 1 d . . .
P2 P 0.29762(3) 0.84437(5) 0.65880(2) 0.01074(11) Uani 1 1 d . . .
N1 N 0.36663(11) 0.87929(16) 0.53008(8) 0.0121(4) Uani 1 1 d . . .
N2 N 0.14623(10) 0.88820(15) 0.63215(8) 0.0108(4) Uani 1 1 d . . .
C1 C 0.44391(13) 0.8696(2) 0.54199(11) 0.0173(5) Uani 1 1 d . . .
H1A H 0.4707 0.9103 0.5757 0.021 Uiso 1 1 calc R . .
C2 C 0.48545(14) 0.8028(2) 0.50707(11) 0.0202(5) Uani 1 1 d . . .
H2A H 0.5399 0.7993 0.5164 0.024 Uiso 1 1 calc R . .
C3 C 0.44723(14) 0.7414(2) 0.45859(10) 0.0185(5) Uani 1 1 d . . .
H3A H 0.4746 0.6932 0.4346 0.022 Uiso 1 1 calc R . .
C4 C 0.36780(13) 0.7516(2) 0.44559(10) 0.0154(4) Uani 1 1 d . . .
H4A H 0.3401 0.7106 0.4123 0.019 Uiso 1 1 calc R . .
C5 C 0.32910(13) 0.82238(19) 0.48173(9) 0.0123(4) Uani 1 1 d . . .
C6 C 0.19510(13) 0.7036(2) 0.42632(10) 0.0140(4) Uani 1 1 d . . .
C7 C 0.16083(14) 0.6984(2) 0.36704(11) 0.0197(5) Uani 1 1 d . . .
H7A H 0.1483 0.7705 0.3453 0.024 Uiso 1 1 calc R . .
C8 C 0.14475(15) 0.5878(2) 0.33926(12) 0.0267(6) Uani 1 1 d . . .
H8A H 0.1213 0.5845 0.2987 0.032 Uiso 1 1 calc R . .
C9 C 0.16286(16) 0.4830(2) 0.37062(13) 0.0273(6) Uani 1 1 d . . .
H9A H 0.1525 0.4077 0.3514 0.033 Uiso 1 1 calc R . .
C10 C 0.19614(16) 0.4872(2) 0.43019(13) 0.0259(6) Uani 1 1 d . . .
H10A H 0.2083 0.4149 0.4517 0.031 Uiso 1 1 calc R . .
C11 C 0.21166(15) 0.5968(2) 0.45819(11) 0.0204(5) Uani 1 1 d . . .
H11A H 0.2336 0.5996 0.4991 0.024 Uiso 1 1 calc R . .
C12 C 0.20913(13) 0.95878(19) 0.40828(10) 0.0131(4) Uani 1 1 d . . .
C13 C 0.15855(13) 1.0528(2) 0.41525(10) 0.0144(4) Uani 1 1 d . . .
H13A H 0.1340 1.0559 0.4495 0.017 Uiso 1 1 calc R . .
C14 C 0.14438(14) 1.1414(2) 0.37200(11) 0.0194(5) Uani 1 1 d . . .
H14A H 0.1103 1.2054 0.3768 0.023 Uiso 1 1 calc R . .
C15 C 0.17968(15) 1.1366(2) 0.32205(11) 0.0233(5) Uani 1 1 d . . .
H15A H 0.1694 1.1970 0.2924 0.028 Uiso 1 1 calc R . .
C16 C 0.23008(15) 1.0441(2) 0.31494(11) 0.0239(5) Uani 1 1 d . . .
H16A H 0.2543 1.0414 0.2806 0.029 Uiso 1 1 calc R . .
C17 C 0.24498(14) 0.9557(2) 0.35797(10) 0.0187(5) Uani 1 1 d . . .
H17A H 0.2798 0.8927 0.3532 0.022 Uiso 1 1 calc R . .
C18 C 0.07404(13) 0.90861(19) 0.64196(10) 0.0140(4) Uani 1 1 d . . .
H18A H 0.0351 0.9245 0.6090 0.017 Uiso 1 1 calc R . .
C19 C 0.05489(14) 0.9071(2) 0.69865(10) 0.0164(5) Uani 1 1 d . . .
H19A H 0.0038 0.9242 0.7044 0.020 Uiso 1 1 calc R . .
C20 C 0.11035(14) 0.8806(2) 0.74678(10) 0.0167(5) Uani 1 1 d . . .
H20A H 0.0980 0.8779 0.7859 0.020 Uiso 1 1 calc R . .
C21 C 0.18487(13) 0.8579(2) 0.73676(10) 0.0148(4) Uani 1 1 d . . .
H21A H 0.2240 0.8390 0.7692 0.018 Uiso 1 1 calc R . .
C22 C 0.20171(13) 0.86291(18) 0.67924(9) 0.0114(4) Uani 1 1 d . . .
C23 C 0.35988(13) 0.8503(2) 0.73106(10) 0.0140(4) Uani 1 1 d . . .
C24 C 0.38818(14) 0.9618(2) 0.75295(10) 0.0173(5) Uani 1 1 d . . .
H24A H 0.3756 1.0323 0.7299 0.021 Uiso 1 1 calc R . .
C25 C 0.43469(14) 0.9697(2) 0.80833(10) 0.0200(5) Uani 1 1 d . . .
H25A H 0.4537 1.0455 0.8231 0.024 Uiso 1 1 calc R . .
C26 C 0.45331(14) 0.8667(2) 0.84211(10) 0.0214(5) Uani 1 1 d . . .
H26A H 0.4849 0.8720 0.8800 0.026 Uiso 1 1 calc R . .
C27 C 0.42565(14) 0.7564(2) 0.82039(11) 0.0215(5) Uani 1 1 d . . .
H27A H 0.4388 0.6860 0.8433 0.026 Uiso 1 1 calc R . .
C28 C 0.37876(14) 0.7479(2) 0.76527(10) 0.0175(5) Uani 1 1 d . . .
H28A H 0.3595 0.6719 0.7509 0.021 Uiso 1 1 calc R . .
C29 C 0.29896(13) 0.68599(19) 0.63773(10) 0.0125(4) Uani 1 1 d . . .
C30 C 0.23824(13) 0.6074(2) 0.64124(10) 0.0150(4) Uani 1 1 d . . .
H30A H 0.1942 0.6349 0.6564 0.018 Uiso 1 1 calc R . .
C31 C 0.24208(15) 0.4892(2) 0.62260(10) 0.0179(5) Uani 1 1 d . . .
H31A H 0.2001 0.4366 0.6243 0.021 Uiso 1 1 calc R . .
C32 C 0.30653(15) 0.4476(2) 0.60153(11) 0.0217(5) Uani 1 1 d . . .
H32A H 0.3088 0.3666 0.5888 0.026 Uiso 1 1 calc R . .
C33 C 0.36809(15) 0.5245(2) 0.59899(11) 0.0205(5) Uani 1 1 d . . .
H33A H 0.4128 0.4958 0.5852 0.025 Uiso 1 1 calc R . .
C34 C 0.36406(14) 0.6431(2) 0.61667(10) 0.0167(5) Uani 1 1 d . . .
H34A H 0.4059 0.6957 0.6145 0.020 Uiso 1 1 calc R . .
C35 C 0.07681(13) 0.79638(19) 0.51817(9) 0.0119(4) Uani 1 1 d . . .
C36 C 0.01926(13) 0.8580(2) 0.48118(10) 0.0155(5) Uani 1 1 d . . .
H36A H 0.0316 0.9314 0.4637 0.019 Uiso 1 1 calc R . .
C37 C -0.05620(14) 0.8154(2) 0.46896(10) 0.0188(5) Uani 1 1 d . . .
H37A H -0.0946 0.8608 0.4445 0.023 Uiso 1 1 calc R . .
C38 C -0.07480(14) 0.7069(2) 0.49250(11) 0.0198(5) Uani 1 1 d . . .
H38A H -0.1260 0.6778 0.4846 0.024 Uiso 1 1 calc R . .
C39 C -0.01830(14) 0.6412(2) 0.52762(11) 0.0209(5) Uani 1 1 d . . .
H39A H -0.0306 0.5657 0.5432 0.025 Uiso 1 1 calc R . .
C40 C 0.05662(14) 0.6850(2) 0.54033(11) 0.0187(5) Uani 1 1 d . . .
H40A H 0.0948 0.6387 0.5645 0.022 Uiso 1 1 calc R . .
C41 C 0.26073(13) 1.11561(19) 0.63610(10) 0.0143(4) Uani 1 1 d . . .
H41A H 0.3006 1.1698 0.6559 0.021 Uiso 1 1 calc R . .
H41B H 0.2356 1.0753 0.6661 0.021 Uiso 1 1 calc R . .
H41C H 0.2226 1.1618 0.6092 0.021 Uiso 1 1 calc R . .
C42 C 0.30909(13) 1.12598(19) 0.52499(10) 0.0144(4) Uani 1 1 d . . .
H42A H 0.3556 1.1749 0.5349 0.022 Uiso 1 1 calc R . .
H42B H 0.2637 1.1766 0.5253 0.022 Uiso 1 1 calc R . .
H42C H 0.3075 1.0908 0.4853 0.022 Uiso 1 1 calc R . .
O1 O 0.44869(10) 1.05499(15) 0.63712(8) 0.0206(4) Uani 1 1 d . . .
O2 O 0.44794(10) 1.25768(14) 0.64357(7) 0.0200(4) Uani 1 1 d . . .
C43 C 0.47347(13) 1.1552(2) 0.65476(10) 0.0147(4) Uani 1 1 d . . .
C44 C 0.54954(14) 1.1521(2) 0.69966(10) 0.0168(5) Uani 1 1 d . . .
F1 F 0.60173(8) 1.23235(13) 0.68669(6) 0.0237(3) Uani 1 1 d . . .
F2 F 0.53727(9) 1.18054(14) 0.75520(6) 0.0275(3) Uani 1 1 d . . .
F3 F 0.58540(9) 1.04611(13) 0.70415(7) 0.0325(4) Uani 1 1 d . . .
C45 C 0.64200(18) 0.6843(3) 0.62695(15) 0.0393(7) Uani 1 1 d . . .
H45A H 0.6764 0.7022 0.6000 0.047 Uiso 1 1 calc R . .
C46 C 0.60551(17) 0.7758(3) 0.65189(14) 0.0339(7) Uani 1 1 d . . .
H46A H 0.6140 0.8568 0.6417 0.041 Uiso 1 1 calc R . .
C47 C 0.55634(16) 0.7494(2) 0.69197(13) 0.0300(6) Uani 1 1 d . . .
H47A H 0.5309 0.8124 0.7091 0.036 Uiso 1 1 calc R . .
C48 C 0.54432(18) 0.6323(3) 0.70689(15) 0.0370(7) Uani 1 1 d . . .
H48A H 0.5117 0.6144 0.7352 0.044 Uiso 1 1 calc R . .
C49 C 0.5799(2) 0.5403(3) 0.68061(18) 0.0490(9) Uani 1 1 d . . .
H49A H 0.5704 0.4591 0.6900 0.059 Uiso 1 1 calc R . .
C50 C 0.6288(2) 0.5664(3) 0.64110(18) 0.0497(9) Uani 1 1 d . . .
H50A H 0.6535 0.5033 0.6234 0.060 Uiso 1 1 calc R . .

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
Pt1 0.00853(4) 0.00968(4) 0.00888(4) 0.00013(3) 0.00188(3) 0.00011(3)
Pt2 0.00901(4) 0.00878(4) 0.01100(4) -0.00049(3) 0.00240(3) -0.00089(3)
P1 0.0113(3) 0.0107(2) 0.0096(3) 0.0002(2) 0.0024(2) 0.0001(2)
P2 0.0102(3) 0.0105(2) 0.0114(3) 0.0000(2) 0.0014(2) -0.0004(2)
N1 0.0116(9) 0.0121(8) 0.0133(9) 0.0013(7) 0.0046(7) 0.0002(7)
N2 0.0113(9) 0.0104(8) 0.0113(9) -0.0011(7) 0.0036(7) -0.0008(7)
C1 0.0135(11) 0.0193(11) 0.0190(12) -0.0020(9) 0.0026(9) -0.0020(9)
C2 0.0117(12) 0.0257(12) 0.0241(13) 0.0033(10) 0.0054(10) 0.0029(9)
C3 0.0191(12) 0.0205(11) 0.0178(11) 0.0016(9) 0.0087(9) 0.0063(10)
C4 0.0181(12) 0.0152(10) 0.0133(10) 0.0011(9) 0.0038(9) 0.0012(9)
C5 0.0151(11) 0.0112(10) 0.0112(10) 0.0042(8) 0.0043(8) 0.0008(8)
C6 0.0137(11) 0.0144(10) 0.0152(11) -0.0020(8) 0.0065(9) -0.0006(8)
C7 0.0185(13) 0.0209(12) 0.0193(12) -0.0029(9) 0.0015(10) 0.0005(10)
C8 0.0225(14) 0.0302(14) 0.0261(14) -0.0133(11) 0.0000(11) -0.0041(11)
C9 0.0278(15) 0.0205(12) 0.0366(15) -0.0147(11) 0.0145(12) -0.0085(11)
C10 0.0312(15) 0.0147(11) 0.0356(15) 0.0004(10) 0.0167(12) -0.0029(10)
C11 0.0272(14) 0.0158(11) 0.0196(12) 0.0002(9) 0.0084(10) -0.0015(10)
C12 0.0133(11) 0.0127(10) 0.0126(10) 0.0009(8) 0.0000(9) -0.0025(8)
C13 0.0128(11) 0.0140(10) 0.0165(11) 0.0009(9) 0.0027(9) -0.0016(9)
C14 0.0158(12) 0.0158(11) 0.0255(13) 0.0045(9) -0.0005(10) 0.0020(9)
C15 0.0223(13) 0.0246(13) 0.0212(13) 0.0105(10) -0.0019(10) 0.0003(10)
C16 0.0260(14) 0.0298(13) 0.0166(12) 0.0072(10) 0.0052(10) 0.0015(11)
C17 0.0186(12) 0.0216(12) 0.0167(11) 0.0025(9) 0.0046(9) 0.0023(10)
C18 0.0100(11) 0.0153(10) 0.0167(11) 0.0001(9) 0.0023(9) 0.0002(8)
C19 0.0149(12) 0.0178(11) 0.0184(11) -0.0024(9) 0.0085(9) -0.0016(9)
C20 0.0197(12) 0.0201(11) 0.0120(10) -0.0013(9) 0.0078(9) -0.0043(9)
C21 0.0157(12) 0.0164(11) 0.0125(10) -0.0005(8) 0.0026(9) -0.0024(9)
C22 0.0128(11) 0.0094(9) 0.0119(10) -0.0006(8) 0.0018(8) -0.0016(8)
C23 0.0114(11) 0.0191(11) 0.0114(10) 0.0000(8) 0.0017(8) 0.0010(9)
C24 0.0179(12) 0.0186(11) 0.0154(11) -0.0002(9) 0.0030(9) -0.0022(9)
C25 0.0181(12) 0.0268(13) 0.0151(11) -0.0039(10) 0.0024(9) -0.0069(10)
C26 0.0160(12) 0.0360(14) 0.0114(11) 0.0001(10) -0.0004(9) -0.0047(10)
C27 0.0206(13) 0.0263(13) 0.0163(11) 0.0047(10) -0.0011(9) 0.0025(10)
C28 0.0181(12) 0.0177(11) 0.0156(11) 0.0009(9) -0.0003(9) 0.0012(9)
C29 0.0138(11) 0.0114(10) 0.0117(10) 0.0013(8) 0.0003(8) 0.0020(8)
C30 0.0132(11) 0.0153(10) 0.0159(11) 0.0021(9) 0.0007(9) 0.0004(9)
C31 0.0216(13) 0.0138(11) 0.0169(11) 0.0004(9) -0.0012(9) -0.0024(9)
C32 0.0338(15) 0.0112(10) 0.0188(12) 0.0020(9) 0.0006(11) 0.0045(10)
C33 0.0227(13) 0.0162(11) 0.0235(13) 0.0024(10) 0.0062(10) 0.0077(10)
C34 0.0163(12) 0.0152(11) 0.0190(11) 0.0034(9) 0.0043(9) 0.0008(9)
C35 0.0108(11) 0.0141(10) 0.0109(10) -0.0039(8) 0.0022(8) -0.0010(8)
C36 0.0143(11) 0.0176(11) 0.0150(11) -0.0005(9) 0.0031(9) -0.0019(9)
C37 0.0130(12) 0.0256(12) 0.0168(11) -0.0020(9) -0.0002(9) 0.0029(9)
C38 0.0135(12) 0.0257(12) 0.0209(12) -0.0059(10) 0.0046(10) -0.0057(9)
C39 0.0194(13) 0.0167(11) 0.0269(13) -0.0010(10) 0.0043(10) -0.0056(9)
C40 0.0168(12) 0.0172(11) 0.0215(12) 0.0016(9) 0.0014(10) 0.0006(9)
C41 0.0151(11) 0.0118(10) 0.0163(11) -0.0031(8) 0.0036(9) -0.0002(8)
C42 0.0148(11) 0.0121(10) 0.0165(11) 0.0016(9) 0.0031(9) -0.0015(8)
O1 0.0192(9) 0.0180(8) 0.0236(9) -0.0034(7) 0.0008(7) -0.0021(7)
O2 0.0221(9) 0.0178(8) 0.0208(8) 0.0007(7) 0.0053(7) 0.0053(7)
C43 0.0151(11) 0.0185(11) 0.0122(10) 0.0012(9) 0.0076(9) 0.0004(9)
C44 0.0194(12) 0.0147(11) 0.0168(11) -0.0006(9) 0.0044(9) -0.0005(9)
F1 0.0211(8) 0.0285(8) 0.0213(7) 0.0007(6) 0.0024(6) -0.0092(6)
F2 0.0285(9) 0.0417(9) 0.0125(7) -0.0027(6) 0.0040(6) -0.0074(7)
F3 0.0275(9) 0.0214(8) 0.0434(10) -0.0010(7) -0.0099(7) 0.0085(7)
C45 0.0341(18) 0.0351(16) 0.053(2) -0.0042(14) 0.0212(15) -0.0004(13)
C46 0.0282(16) 0.0265(14) 0.0473(18) -0.0059(13) 0.0066(13) -0.0055(12)
C47 0.0233(14) 0.0283(14) 0.0382(16) -0.0110(12) 0.0043(12) -0.0005(11)
C48 0.0319(17) 0.0340(16) 0.0484(19) 0.0079(14) 0.0163(14) 0.0050(13)
C49 0.045(2) 0.0220(15) 0.084(3) 0.0090(16) 0.0218(19) 0.0076(14)
C50 0.043(2) 0.0268(16) 0.085(3) -0.0112(17) 0.0276(19) 0.0065(14)

_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 C35 2.028(2) . ?
Pt1 N2 2.0912(17) . ?
Pt1 P1 2.1911(6) . ?
Pt1 Pt2 2.6588(3) . ?
Pt2 C41 2.064(2) . ?
Pt2 C42 2.089(2) . ?
Pt2 N1 2.1516(18) . ?
Pt2 P2 2.3167(6) . ?
Pt2 O1 2.6263(17) . ?
P1 C12 1.817(2) . ?
P1 C6 1.819(2) . ?
P1 C5 1.843(2) . ?
P2 C23 1.826(2) . ?
P2 C29 1.830(2) . ?
P2 C22 1.836(2) . ?
N1 C5 1.348(3) . ?
N1 C1 1.351(3) . ?
N2 C18 1.347(3) . ?
N2 C22 1.360(3) . ?
C1 C2 1.381(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4A 0.9500 . ?
C6 C7 1.388(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.394(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.394(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.388(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21A 0.9500 . ?
C23 C28 1.391(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.392(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(3) . ?
C29 C34 1.397(3) . ?
C30 C31 1.388(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(3) . ?
C35 C40 1.407(3) . ?
C36 C37 1.398(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.395(3) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1 C43 1.242(3) . ?
O2 C43 1.239(3) . ?
C43 C44 1.551(3) . ?
C44 F3 1.336(3) . ?
C44 F1 1.349(3) . ?
C44 F2 1.353(3) . ?
C45 C46 1.375(4) . ?
C45 C50 1.381(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.386(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.372(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.387(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.372(5) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?

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
C35 Pt1 N2 88.44(8) . . ?
C35 Pt1 P1 93.60(6) . . ?
N2 Pt1 P1 171.25(5) . . ?
C35 Pt1 Pt2 178.22(6) . . ?
N2 Pt1 Pt2 90.62(5) . . ?
P1 Pt1 Pt2 87.557(17) . . ?
C41 Pt2 C42 84.64(9) . . ?
C41 Pt2 N1 171.47(8) . . ?
C42 Pt2 N1 87.24(8) . . ?
C41 Pt2 P2 90.52(6) . . ?
C42 Pt2 P2 173.58(6) . . ?
N1 Pt2 P2 97.77(5) . . ?
C41 Pt2 O1 91.39(7) . . ?
C42 Pt2 O1 89.62(7) . . ?
N1 Pt2 O1 85.95(6) . . ?
P2 Pt2 O1 94.72(4) . . ?
C41 Pt2 Pt1 94.80(6) . . ?
C42 Pt2 Pt1 101.34(6) . . ?
N1 Pt2 Pt1 89.34(5) . . ?
P2 Pt2 Pt1 74.807(15) . . ?
O1 Pt2 Pt1 167.85(4) . . ?
C12 P1 C6 105.19(10) . . ?
C12 P1 C5 105.14(10) . . ?
C6 P1 C5 100.87(10) . . ?
C12 P1 Pt1 117.15(8) . . ?
C6 P1 Pt1 116.90(7) . . ?
C5 P1 Pt1 109.80(7) . . ?
C23 P2 C29 103.88(10) . . ?
C23 P2 C22 102.34(10) . . ?
C29 P2 C22 103.05(10) . . ?
C23 P2 Pt2 119.46(8) . . ?
C29 P2 Pt2 118.78(7) . . ?
C22 P2 Pt2 106.99(7) . . ?
C5 N1 C1 118.31(19) . . ?
C5 N1 Pt2 123.37(15) . . ?
C1 N1 Pt2 118.29(15) . . ?
C18 N2 C22 119.00(18) . . ?
C18 N2 Pt1 124.55(15) . . ?
C22 N2 Pt1 116.22(14) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 P1 117.01(16) . . ?
C4 C5 P1 121.35(17) . . ?
C7 C6 C11 119.4(2) . . ?
C7 C6 P1 123.55(18) . . ?
C11 C6 P1 117.03(18) . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C6 120.1(2) . . ?
C10 C11 H11A 119.9 . . ?
C6 C11 H11A 119.9 . . ?
C17 C12 C13 119.5(2) . . ?
C17 C12 P1 122.27(18) . . ?
C13 C12 P1 118.24(17) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
N2 C18 C19 122.0(2) . . ?
N2 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 H20A 120.7 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
N2 C22 C21 121.0(2) . . ?
N2 C22 P2 113.57(15) . . ?
C21 C22 P2 125.34(17) . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 P2 121.96(18) . . ?
C24 C23 P2 118.77(17) . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 P2 123.22(17) . . ?
C34 C29 P2 117.74(17) . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C29 120.6(2) . . ?
C33 C34 H34A 119.7 . . ?
C29 C34 H34A 119.7 . . ?
C36 C35 C40 116.8(2) . . ?
C36 C35 Pt1 120.30(16) . . ?
C40 C35 Pt1 122.28(17) . . ?
C35 C36 C37 122.1(2) . . ?
C35 C36 H36A 118.9 . . ?
C37 C36 H36A 118.9 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 119.5(2) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 121.3(2) . . ?
C39 C40 H40A 119.3 . . ?
C35 C40 H40A 119.3 . . ?
Pt2 C41 H41A 109.5 . . ?
Pt2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Pt2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Pt2 C42 H42A 109.5 . . ?
Pt2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Pt2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O1 Pt2 130.18(15) . . ?
O2 C43 O1 131.6(2) . . ?
O2 C43 C44 113.8(2) . . ?
O1 C43 C44 114.6(2) . . ?
F3 C44 F1 105.75(19) . . ?
F3 C44 F2 106.26(19) . . ?
F1 C44 F2 105.39(18) . . ?
F3 C44 C43 114.77(19) . . ?
F1 C44 C43 112.95(19) . . ?
F2 C44 C43 111.04(19) . . ?
C46 C45 C50 120.1(3) . . ?
C46 C45 H45A 120.0 . . ?
C50 C45 H45A 120.0 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 119.9(3) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C45 120.1(3) . . ?
C49 C50 H50A 119.9 . . ?
C45 C50 H50A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.099

#===END OF ALL DATA