Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2001


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data_global 

_data		jlm01    _compound_id   1
_data		jlm02ib  _compound_id   6
_data		venan01  _compound_id   10

#----------------------------------------------------------
#2 Person making the deposition

_publ_contact_author  'Carmen Ramirez de Arellano'
_publ_contact_author_address
;       Departamento de Quimica Organica
	  Facultad de Farmacia
Universidad de Valencia
46100 Valencia
Spain
;
_publ_contact_author_email        mcra@uv.es <mailto:mcra@uv.es> 

#----------------------------------------------------------
#3 Publication details

_publ_title
;
Synthesis and Characterization of Chelate and Bridging
Triazenide Complexes of Palladium and Platinum.
Stereoselective Oxidative Addition of Chlorine or
Iodine to [NBu~4~][Pt(C~6~F~5~)~2~(\h^2^-PhNNNPh)]^-^
;
loop_
_publ_author_name
'Jose Ruiz'
'J.F. Javier Lopez'
'Venancio Rodriguez'
'Jose Perez'
'Ramirez de Arellano,Carmen'
'Gregorio Lopez'

_journal_name_full  'Dalton Transactions'
_journal_coden_Cambridge   186

#------------------------------------------------------------
#4


data_jlm01

_database_code_CSD	165253


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C40 H46 F10 N4 Pd'
_chemical_formula_weight          879.21

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'
'F'  'F'   0.0171   0.0103
'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'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n

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                    13.2740(10)
_cell_length_b                    20.6130(10)
_cell_length_c                    14.9390(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.160(10)
_cell_angle_gamma                 90.00
_cell_volume                      4023.5(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     67
_cell_measurement_theta_min       5.5
_cell_measurement_theta_max       14.0

_exptl_crystal_description        prism
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.52
_exptl_crystal_size_mid           0.38
_exptl_crystal_size_min           0.37
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.451
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1800
_exptl_absorpt_coefficient_mu     0.541
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.7662
_exptl_absorpt_correction_T_max   0.8249
_exptl_absorpt_process_details    ?

_exptl_special_details
;
Crystal source: Dychloromethane/n-hexane liquid diffusion
;

_diffrn_ambient_temperature       293(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   'Siemens P4'
_diffrn_measurement_method        \w-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         2.3
_diffrn_reflns_number             8689
_diffrn_reflns_av_R_equivalents   0.0580
_diffrn_reflns_av_sigmaI/netI     0.0701
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        1
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          25.00
_reflns_number_total              4530
_reflns_number_gt                 3302
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens XSCANS'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_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^)+(0.0653P)^2^+9.3082P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4530
_refine_ls_number_parameters      291
_refine_ls_number_restraints      264
_refine_ls_R_factor_all           0.0777
_refine_ls_R_factor_gt            0.0507
_refine_ls_wR_factor_ref          0.1342
_refine_ls_wR_factor_gt           0.1172
_refine_ls_goodness_of_fit_ref    0.985
_refine_ls_restrained_S_all       0.959
_refine_ls_shift/su_max           0.000
_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
Pd Pd 0.27941(4) -0.275538(19) 0.55767(3) 0.02261(18) Uani 1 1 d . . .
N1 N 0.2167(4) -0.3377(2) 0.6443(4) 0.0248(15) Uani 1 1 d U . .
N2 N 0.1447(4) -0.2989(2) 0.6618(4) 0.0253(15) Uani 1 1 d U . .
N3 N 0.1539(4) -0.2452(2) 0.6173(4) 0.0252(15) Uani 1 1 d U . .
F2 F 0.5230(3) -0.25370(17) 0.5973(3) 0.0396(13) Uani 1 1 d U . .
F3 F 0.6749(4) -0.3262(2) 0.5562(4) 0.0529(11) Uiso 1 1 d U . .
F4 F 0.6321(4) -0.4358(2) 0.4550(4) 0.080(2) Uani 1 1 d U . .
F5 F 0.4345(5) -0.4719(2) 0.3972(4) 0.072(2) Uani 1 1 d U . .
F6 F 0.2809(4) -0.40085(17) 0.4422(3) 0.0442(15) Uani 1 1 d U . .
F12 F 0.3439(4) -0.13065(16) 0.6008(3) 0.0352(13) Uani 1 1 d U . .
F13 F 0.4018(4) -0.03588(17) 0.4987(4) 0.0527(17) Uani 1 1 d U . .
F14 F 0.4110(4) -0.05772(18) 0.3198(4) 0.0592(18) Uani 1 1 d U . .
F15 F 0.3556(4) -0.17447(19) 0.2443(3) 0.0534(16) Uani 1 1 d U . .
F16 F 0.2948(4) -0.26990(16) 0.3437(3) 0.0390(13) Uani 1 1 d U . .
C1 C 0.3956(5) -0.3244(3) 0.5217(4) 0.0222(11) Uiso 1 1 d DU . .
C2 C 0.4975(5) -0.3083(3) 0.5489(5) 0.0324(14) Uiso 1 1 d DU . .
C3 C 0.5763(6) -0.3453(3) 0.5259(5) 0.0366(15) Uiso 1 1 d DU . .
C4 C 0.5543(6) -0.3993(3) 0.4746(5) 0.0452(17) Uiso 1 1 d DU . .
C5 C 0.4555(6) -0.4182(3) 0.4460(6) 0.0443(17) Uiso 1 1 d DU . .
C6 C 0.3792(6) -0.3803(3) 0.4725(6) 0.0360(15) Uiso 1 1 d DU . .
C11 C 0.3170(5) -0.2052(3) 0.4768(4) 0.0247(12) Uiso 1 1 d DU . .
C12 C 0.3441(5) -0.1442(3) 0.5107(5) 0.0272(13) Uiso 1 1 d DU . .
C13 C 0.3749(6) -0.0937(3) 0.4603(5) 0.0349(15) Uiso 1 1 d DU . .
C14 C 0.3791(6) -0.1045(3) 0.3706(5) 0.0328(14) Uiso 1 1 d DU . .
C15 C 0.3529(6) -0.1643(3) 0.3329(5) 0.0313(14) Uiso 1 1 d DU . .
C16 C 0.3215(5) -0.2123(3) 0.3861(4) 0.0248(12) Uiso 1 1 d DU . .
C21 C 0.2226(5) -0.3992(3) 0.6877(5) 0.0282(13) Uiso 1 1 d DU . .
C22 C 0.1498(5) -0.4213(3) 0.7374(5) 0.0331(14) Uiso 1 1 d DU . .
H22 H 0.0926 -0.3963 0.7417 0.040 Uiso 1 1 calc R . .
C23 C 0.1637(6) -0.4810(3) 0.7803(5) 0.0411(16) Uiso 1 1 d DU . .
H23 H 0.1155 -0.4958 0.8137 0.049 Uiso 1 1 calc R . .
C24 C 0.2480(6) -0.5190(4) 0.7744(6) 0.0457(17) Uiso 1 1 d DU . .
H24 H 0.2574 -0.5584 0.8049 0.055 Uiso 1 1 calc R . .
C25 C 0.3182(6) -0.4978(3) 0.7228(6) 0.0404(16) Uiso 1 1 d DU . .
H25 H 0.3740 -0.5238 0.7171 0.048 Uiso 1 1 calc R . .
C26 C 0.3061(6) -0.4381(3) 0.6794(5) 0.0355(15) Uiso 1 1 d DU . .
H26 H 0.3537 -0.4241 0.6449 0.043 Uiso 1 1 calc R . .
C31 C 0.0840(5) -0.1961(3) 0.6292(5) 0.0291(13) Uiso 1 1 d DU . .
C32 C 0.0093(6) -0.2029(3) 0.6831(5) 0.0404(16) Uiso 1 1 d DU . .
H32 H 0.0045 -0.2413 0.7146 0.048 Uiso 1 1 calc R . .
C33 C -0.0573(7) -0.1528(4) 0.6898(6) 0.056(2) Uiso 1 1 d DU . .
H33 H -0.1076 -0.1581 0.7254 0.068 Uiso 1 1 calc R . .
C34 C -0.0514(7) -0.0963(4) 0.6459(6) 0.0512(19) Uiso 1 1 d DU . .
H34 H -0.0961 -0.0626 0.6526 0.061 Uiso 1 1 calc R . .
C35 C 0.0210(6) -0.0884(3) 0.5911(6) 0.0433(16) Uiso 1 1 d DU . .
H35 H 0.0242 -0.0497 0.5599 0.052 Uiso 1 1 calc R . .
C36 C 0.0885(6) -0.1377(3) 0.5821(5) 0.0307(13) Uiso 1 1 d DU . .
H36 H 0.1371 -0.1322 0.5448 0.037 Uiso 1 1 calc R . .
N4 N -0.0551(4) -0.2850(2) 0.3687(3) 0.0259(15) Uani 1 1 d DU . .
C41 C -0.0324(5) -0.3230(3) 0.4569(4) 0.0281(13) Uiso 1 1 d DU . .
H41A H -0.0409 -0.2942 0.5064 0.034 Uiso 1 1 calc R . .
H41B H 0.0389 -0.3362 0.4667 0.034 Uiso 1 1 calc R . .
C42 C -0.0979(6) -0.3833(3) 0.4624(5) 0.0333(14) Uiso 1 1 d DU . .
H42A H -0.1696 -0.3714 0.4539 0.040 Uiso 1 1 calc R . .
H42B H -0.0887 -0.4138 0.4150 0.040 Uiso 1 1 calc R . .
C43 C -0.0649(6) -0.4143(3) 0.5555(5) 0.0360(15) Uiso 1 1 d DU . .
H43A H 0.0073 -0.4248 0.5635 0.043 Uiso 1 1 calc R . .
H43B H -0.0740 -0.3830 0.6020 0.043 Uiso 1 1 calc R . .
C44 C -0.1242(7) -0.4753(3) 0.5689(6) 0.0528(19) Uiso 1 1 d DU . .
H44A H -0.1002 -0.4925 0.6286 0.063 Uiso 1 1 calc R . .
H44B H -0.1143 -0.5069 0.5241 0.063 Uiso 1 1 calc R . .
H44C H -0.1957 -0.4651 0.5625 0.063 Uiso 1 1 calc R . .
C45 C 0.0166(5) -0.2268(3) 0.3825(5) 0.0312(13) Uiso 1 1 d DU . .
H45A H 0.0856 -0.2426 0.4035 0.037 Uiso 1 1 calc R . .
H45B H -0.0019 -0.2002 0.4307 0.037 Uiso 1 1 calc R . .
C46 C 0.0180(6) -0.1836(3) 0.2998(5) 0.0375(15) Uiso 1 1 d DU . .
H46A H -0.0515 -0.1729 0.2715 0.045 Uiso 1 1 calc R . .
H46B H 0.0502 -0.2065 0.2556 0.045 Uiso 1 1 calc R . .
C47 C 0.0775(6) -0.1215(3) 0.3298(5) 0.0339(14) Uiso 1 1 d DU . .
H47A H 0.0370 -0.0943 0.3629 0.041 Uiso 1 1 calc R . .
H47B H 0.1404 -0.1325 0.3706 0.041 Uiso 1 1 calc R . .
C48 C 0.1028(7) -0.0839(3) 0.2495(6) 0.0409(16) Uiso 1 1 d DU . .
H48A H 0.1400 -0.0454 0.2708 0.049 Uiso 1 1 calc R . .
H48B H 0.0406 -0.0723 0.2096 0.049 Uiso 1 1 calc R . .
H48C H 0.1440 -0.1104 0.2172 0.049 Uiso 1 1 calc R . .
C49 C -0.0399(5) -0.3251(3) 0.2859(5) 0.0272(13) Uiso 1 1 d DU . .
H49A H -0.0549 -0.2983 0.2319 0.033 Uiso 1 1 calc R . .
H49B H -0.0879 -0.3610 0.2785 0.033 Uiso 1 1 calc R . .
C50 C 0.0702(5) -0.3522(3) 0.2945(5) 0.0340(14) Uiso 1 1 d DU . .
H50A H 0.1191 -0.3168 0.3005 0.041 Uiso 1 1 calc R . .
H50B H 0.0862 -0.3795 0.3481 0.041 Uiso 1 1 calc R . .
C51 C 0.0766(5) -0.3920(3) 0.2086(5) 0.0315(14) Uiso 1 1 d DU . .
H51A H 0.0307 -0.4289 0.2053 0.038 Uiso 1 1 calc R . .
H51B H 0.0549 -0.3654 0.1551 0.038 Uiso 1 1 calc R . .
C52 C 0.1857(6) -0.4159(3) 0.2094(6) 0.0418(16) Uiso 1 1 d DU . .
H52A H 0.1879 -0.4405 0.1553 0.050 Uiso 1 1 calc R . .
H52B H 0.2068 -0.4429 0.2618 0.050 Uiso 1 1 calc R . .
H52C H 0.2309 -0.3794 0.2118 0.050 Uiso 1 1 calc R . .
C53 C -0.1662(5) -0.2626(3) 0.3497(5) 0.0324(14) Uiso 1 1 d DU . .
H53A H -0.1788 -0.2409 0.2913 0.039 Uiso 1 1 calc R . .
H53B H -0.2098 -0.3007 0.3447 0.039 Uiso 1 1 calc R . .
C54 C -0.1982(6) -0.2176(3) 0.4199(6) 0.0416(16) Uiso 1 1 d DU . .
H54A H -0.1660 -0.1756 0.4171 0.050 Uiso 1 1 calc R . .
H54B H -0.1762 -0.2352 0.4803 0.050 Uiso 1 1 calc R . .
C55 C -0.3156(6) -0.2098(3) 0.4010(6) 0.0443(17) Uiso 1 1 d DU . .
H55A H -0.3379 -0.1934 0.3399 0.053 Uiso 1 1 calc R . .
H55B H -0.3478 -0.2516 0.4058 0.053 Uiso 1 1 calc R . .
C56 C -0.3479(8) -0.1624(4) 0.4701(7) 0.060(2) Uiso 1 1 d DU . .
H56A H -0.4210 -0.1576 0.4582 0.072 Uiso 1 1 calc R . .
H56B H -0.3164 -0.1209 0.4647 0.072 Uiso 1 1 calc R . .
H56C H -0.3264 -0.1789 0.5305 0.072 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
Pd 0.0247(3) 0.0197(2) 0.0252(3) 0.0019(2) 0.0094(3) 0.0008(2)
N1 0.020(3) 0.025(2) 0.029(3) 0.003(2) 0.003(4) -0.001(2)
N2 0.020(3) 0.032(2) 0.023(3) 0.000(2) 0.003(4) 0.000(2)
N3 0.024(3) 0.025(2) 0.026(3) 0.006(2) 0.004(4) 0.004(2)
F2 0.040(3) 0.0366(19) 0.043(3) 0.0004(19) 0.010(3) -0.001(2)
F4 0.074(4) 0.089(4) 0.082(5) -0.015(3) 0.032(5) 0.048(3)
F5 0.103(5) 0.044(2) 0.066(4) -0.029(3) 0.004(5) 0.024(3)
F6 0.048(3) 0.0291(19) 0.050(3) -0.010(2) -0.008(4) -0.006(2)
F12 0.042(3) 0.0280(18) 0.034(3) -0.0054(17) 0.004(3) -0.0038(19)
F13 0.064(4) 0.0235(18) 0.072(4) -0.005(2) 0.017(4) -0.014(2)
F14 0.073(4) 0.037(2) 0.076(4) 0.027(2) 0.039(4) 0.000(2)
F15 0.079(4) 0.055(2) 0.034(3) 0.012(2) 0.031(3) 0.015(3)
F16 0.052(3) 0.0325(18) 0.034(2) -0.0028(18) 0.012(3) -0.001(2)
N4 0.024(3) 0.028(3) 0.025(3) 0.001(2) 0.003(4) 0.000(2)

_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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)

6.5849 (0.0245) x + 7.8903 (0.0518) y + 10.1529 (0.0226) z = 5.3259
(0.0233)

*    0.0019 (0.0026)  Pd
*   -0.0216 (0.0038)  N1
*    0.0201 (0.0037)  N3
*    0.0159 (0.0029)  C1
*   -0.0163 (0.0029)  C11

Rms deviation of fitted atoms =   0.0167

;

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
Pd C1 1.994(5) . ?
Pd C11 2.006(5) . ?
Pd N1 2.095(4) . ?
Pd N3 2.117(4) . ?
N1 N2 1.306(7) . ?
N1 C21 1.419(8) . ?
N2 N3 1.308(7) . ?
N3 C31 1.406(8) . ?
F2 C2 1.349(8) . ?
F3 C3 1.365(10) . ?
F4 C4 1.351(8) . ?
F5 C5 1.327(9) . ?
F6 C6 1.370(9) . ?
F12 C12 1.375(8) . ?
F13 C13 1.344(8) . ?
F14 C14 1.342(7) . ?
F15 C15 1.347(8) . ?
F16 C16 1.363(7) . ?
C1 C6 1.364(8) . ?
C1 C2 1.382(9) . ?
C2 C3 1.386(8) . ?
C3 C4 1.353(9) . ?
C4 C5 1.363(10) . ?
C5 C6 1.391(9) . ?
C11 C16 1.374(8) . ?
C11 C12 1.379(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.368(8) . ?
C14 C15 1.375(8) . ?
C15 C16 1.379(7) . ?
C21 C26 1.391(8) . ?
C21 C22 1.396(7) . ?
C22 C23 1.385(9) . ?
C23 C24 1.381(9) . ?
C24 C25 1.380(8) . ?
C25 C26 1.388(9) . ?
C31 C32 1.390(7) . ?
C31 C36 1.400(8) . ?
C32 C33 1.375(9) . ?
C33 C34 1.346(9) . ?
C34 C35 1.378(8) . ?
C35 C36 1.376(8) . ?
N4 C41 1.519(7) . ?
N4 C45 1.522(7) . ?
N4 C53 1.523(8) . ?
N4 C49 1.530(7) . ?
C41 C42 1.527(7) . ?
C42 C43 1.523(9) . ?
C43 C44 1.515(8) . ?
C45 C46 1.525(8) . ?
C46 C47 1.530(8) . ?
C47 C48 1.514(8) . ?
C49 C50 1.549(8) . ?
C50 C51 1.539(8) . ?
C51 C52 1.528(9) . ?
C53 C54 1.516(8) . ?
C54 C55 1.543(10) . ?
C55 C56 1.535(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd C11 85.2(2) . . ?
C1 Pd N1 105.59(19) . . ?
C11 Pd N1 169.2(2) . . ?
C1 Pd N3 165.0(2) . . ?
C11 Pd N3 109.8(2) . . ?
N1 Pd N3 59.50(18) . . ?
N2 N1 C21 116.0(4) . . ?
N2 N1 Pd 97.7(3) . . ?
C21 N1 Pd 146.3(3) . . ?
N1 N2 N3 106.2(4) . . ?
N2 N3 C31 115.0(4) . . ?
N2 N3 Pd 96.6(3) . . ?
C31 N3 Pd 148.4(3) . . ?
C6 C1 C2 114.6(6) . . ?
C6 C1 Pd 121.0(5) . . ?
C2 C1 Pd 124.3(4) . . ?
F2 C2 C3 117.6(6) . . ?
F2 C2 C1 119.9(5) . . ?
C3 C2 C1 122.5(6) . . ?
C4 C3 F3 121.5(6) . . ?
C4 C3 C2 119.7(7) . . ?
F3 C3 C2 118.8(6) . . ?
F4 C4 C3 118.9(7) . . ?
F4 C4 C5 120.2(6) . . ?
C3 C4 C5 120.8(7) . . ?
F5 C5 C4 120.6(7) . . ?
F5 C5 C6 122.1(8) . . ?
C4 C5 C6 117.3(7) . . ?
C1 C6 F6 119.4(5) . . ?
C1 C6 C5 125.0(7) . . ?
F6 C6 C5 115.6(6) . . ?
C16 C11 C12 113.9(5) . . ?
C16 C11 Pd 125.1(4) . . ?
C12 C11 Pd 120.9(4) . . ?
F12 C12 C11 120.0(5) . . ?
F12 C12 C13 115.4(5) . . ?
C11 C12 C13 124.5(6) . . ?
F13 C13 C14 120.6(5) . . ?
F13 C13 C12 121.0(6) . . ?
C14 C13 C12 118.4(6) . . ?
F14 C14 C13 120.6(6) . . ?
F14 C14 C15 119.6(5) . . ?
C13 C14 C15 119.7(6) . . ?
F15 C15 C14 119.6(5) . . ?
F15 C15 C16 121.2(6) . . ?
C14 C15 C16 119.2(6) . . ?
F16 C16 C11 119.9(5) . . ?
F16 C16 C15 115.9(5) . . ?
C11 C16 C15 124.2(6) . . ?
C26 C21 C22 119.7(6) . . ?
C26 C21 N1 117.1(5) . . ?
C22 C21 N1 123.2(5) . . ?
C23 C22 C21 119.2(6) . . ?
C24 C23 C22 121.2(6) . . ?
C25 C24 C23 119.4(7) . . ?
C24 C25 C26 120.5(6) . . ?
C25 C26 C21 119.9(5) . . ?
C32 C31 C36 118.4(6) . . ?
C32 C31 N3 123.6(5) . . ?
C36 C31 N3 117.9(4) . . ?
C33 C32 C31 120.0(6) . . ?
C34 C33 C32 121.4(7) . . ?
C33 C34 C35 119.9(7) . . ?
C36 C35 C34 120.4(6) . . ?
C35 C36 C31 119.9(5) . . ?
C41 N4 C45 105.4(5) . . ?
C41 N4 C53 110.8(4) . . ?
C45 N4 C53 110.4(4) . . ?
C41 N4 C49 112.8(4) . . ?
C45 N4 C49 111.6(4) . . ?
C53 N4 C49 106.0(5) . . ?
N4 C41 C42 116.1(6) . . ?
C43 C42 C41 108.4(6) . . ?
C44 C43 C42 113.3(7) . . ?
N4 C45 C46 116.5(6) . . ?
C45 C46 C47 109.3(6) . . ?
C48 C47 C46 111.8(6) . . ?
N4 C49 C50 112.6(6) . . ?
C51 C50 C49 108.2(6) . . ?
C52 C51 C50 110.9(7) . . ?
C54 C53 N4 115.9(6) . . ?
C53 C54 C55 109.6(7) . . ?
C56 C55 C54 109.7(7) . . ?

_diffrn_measured_fraction_theta_max    0.638
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.638
_refine_diff_density_max    0.573
_refine_diff_density_min   -0.606
_refine_diff_density_rms    0.085

#=====END


data_jlm02ib

_database_code_CSD	165254


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C46 H38 F10 N8 Pd2'
_chemical_formula_weight          1105.64
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'F'  'F'   0.0171   0.0103
'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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    13.610(3)
_cell_length_b                    18.834(4)
_cell_length_c                    18.215(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.24(3)
_cell_angle_gamma                 90.00
_cell_volume                      4594.7(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     32
_cell_measurement_theta_min       10.2
_cell_measurement_theta_max       21.1

_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.598
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2208
_exptl_absorpt_coefficient_mu     0.866
_exptl_absorpt_correction_type    PSI-scan
_exptl_absorpt_correction_T_min   0.9334
_exptl_absorpt_correction_T_max   0.9906

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(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        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7228
_diffrn_reflns_av_R_equivalents   0.0257
_diffrn_reflns_av_sigmaI/netI     0.0463
_diffrn_reflns_limit_h_min        -1
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        1
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.04
_diffrn_reflns_theta_max          24.00
_reflns_number_total              5819
_reflns_number_observed           4647
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXTL-5.0 (Siemens)'
_computing_structure_refinement   'SHELXTL-5.0 (Siemens)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed
criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.5972P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      Patterson
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5818
_refine_ls_number_parameters      595
_refine_ls_number_restraints      24
_refine_ls_R_factor_all           0.0497
_refine_ls_R_factor_obs           0.0339
_refine_ls_wR_factor_all          0.0825
_refine_ls_wR_factor_obs          0.0754
_refine_ls_goodness_of_fit_all    1.034
_refine_ls_goodness_of_fit_obs    1.080
_refine_ls_restrained_S_all       1.040
_refine_ls_restrained_S_obs       1.077
_refine_ls_shift/esd_max          -0.004
_refine_ls_shift/esd_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.66870(3) 0.55024(2) 0.31097(2) 0.04116(11) Uani 1 d . .
Pd2 Pd 0.81226(3) 0.57846(2) 0.20772(2) 0.04155(11) Uani 1 d . .
C1 C 0.7068(4) 0.5923(2) 0.4145(3) 0.0452(12) Uani 1 d . .
C2 C 0.6394(4) 0.5907(3) 0.4624(3) 0.0558(13) Uani 1 d . .
C3 C 0.6610(5) 0.6142(3) 0.5356(3) 0.067(2) Uani 1 d . .
C4 C 0.7508(6) 0.6428(3) 0.5616(3) 0.075(2) Uani 1 d . .
C5 C 0.8216(4) 0.6466(3) 0.5166(3) 0.0588(14) Uani 1 d . .
C6 C 0.7965(4) 0.6221(2) 0.4435(3) 0.0530(14) Uani 1 d . .
F1 F 0.5475(2) 0.5629(2) 0.4398(2) 0.0736(9) Uani 1 d . .
F2 F 0.5914(3) 0.6098(2) 0.5796(2) 0.1086(13) Uani 1 d . .
F3 F 0.7722(3) 0.6684(2) 0.6316(2) 0.1077(14) Uani 1 d . .
F4 F 0.9103(3) 0.6751(2) 0.5424(2) 0.0934(11) Uani 1 d . .
F5 F 0.8699(2) 0.62932(15) 0.4026(2) 0.0705(9) Uani 1 d . .
C7 C 0.7541(4) 0.6304(2) 0.1122(3) 0.0521(14) Uani 1 d . .
C8 C 0.8142(4) 0.6473(2) 0.0620(3) 0.0570(14) Uani 1 d . .
C9 C 0.7823(5) 0.6795(3) -0.0056(3) 0.069(2) Uani 1 d . .
C10 C 0.6842(6) 0.6965(3) -0.0253(3) 0.075(2) Uani 1 d . .
C11 C 0.6198(5) 0.6807(3) 0.0229(3) 0.067(2) Uani 1 d . .
C12 C 0.6562(4) 0.6479(2) 0.0890(3) 0.0571(15) Uani 1 d . .
F6 F 0.9143(3) 0.6340(2) 0.0800(2) 0.0827(11) Uani 1 d . .
F7 F 0.8457(3) 0.6939(2) -0.0517(2) 0.1119(15) Uani 1 d . .
F8 F 0.6506(4) 0.7279(2) -0.0913(2) 0.1065(14) Uani 1 d . .
F9 F 0.5225(3) 0.6975(2) 0.0031(2) 0.1020(12) Uani 1 d . .
F10 F 0.5870(2) 0.6340(2) 0.1323(2) 0.0809(10) Uani 1 d . .
N2 N 0.6515(3) 0.4695(2) 0.1603(2) 0.0487(11) Uani 1 d . .
N5 N 0.8690(3) 0.4760(2) 0.3415(2) 0.0489(11) Uani 1 d . .
N3 N 0.7448(3) 0.4867(2) 0.1610(2) 0.0491(11) Uani 1 d . .
N6 N 0.8964(3) 0.5226(2) 0.2963(2) 0.0495(10) Uani 1 d . .
C19 C 0.7818(4) 0.4513(2) 0.1020(3) 0.0489(13) Uani 1 d . .
N4 N 0.7730(3) 0.4708(2) 0.3426(2) 0.0498(11) Uani 1 d . .
N1 N 0.6086(3) 0.4970(2) 0.2120(2) 0.0474(10) Uani 1 d . .
C20 C 0.8792(4) 0.4636(2) 0.0942(3) 0.064(2) Uani 1 d . .
H20 H 0.9194(4) 0.4931(2) 0.1280(3) 0.077 Uiso 1 calc R .
C21 C 0.9178(5) 0.4325(3) 0.0364(3) 0.078(2) Uani 1 d . .
H21 H 0.9839(5) 0.4412(3) 0.0324(3) 0.094 Uiso 1 calc R .
C32 C 1.0532(4) 0.5552(3) 0.2581(3) 0.0632(15) Uani 1 d . .
H32 H 1.0188(4) 0.5636(3) 0.2101(3) 0.076 Uiso 1 calc R .
C24 C 0.7250(5) 0.4059(3) 0.0518(3) 0.068(2) Uani 1 d . .
H24 H 0.6597(5) 0.3950(3) 0.0564(3) 0.081 Uiso 1 calc R .
C33 C 1.1554(5) 0.5656(3) 0.2757(5) 0.080(2) Uani 1 d . .
H33 H 1.1897(5) 0.5800(3) 0.2385(5) 0.096 Uiso 1 calc R .
C22 C 0.8624(6) 0.3903(3) -0.0137(4) 0.085(2) Uani 1 d . .
H22 H 0.8885(6) 0.3706(3) -0.0530(4) 0.102 Uiso 1 calc R .
C36 C 1.0556(4) 0.5221(3) 0.3854(3) 0.0616(14) Uani 1 d . .
H36 H 1.0226(4) 0.5074(3) 0.4233(3) 0.074 Uiso 1 calc R .
C31 C 1.0031(4) 0.5318(2) 0.3143(3) 0.0509(13) Uani 1 d . .
C23 C 0.7669(6) 0.3770(3) -0.0055(3) 0.081(2) Uani 1 d . .
H23 H 0.7279(6) 0.3473(3) -0.0397(3) 0.098 Uiso 1 calc R .
C34 C 1.2075(5) 0.5553(3) 0.3468(5) 0.089(2) Uani 1 d . .
H34 H 1.2761(5) 0.5627(3) 0.3578(5) 0.106 Uiso 1 calc R .
C35 C 1.1571(5) 0.5341(3) 0.4005(4) 0.077(2) Uani 1 d . .
H35 H 1.1917(5) 0.5274(3) 0.4488(4) 0.093 Uiso 1 calc R .
N7 N 0.5169(3) 0.6719(2) 0.2775(2) 0.0505(10) Uani 1 d . .
C25 C 0.7554(4) 0.4145(2) 0.3917(3) 0.0492(13) Uani 1 d . .
N8 N 0.9223(3) 0.7167(2) 0.2582(2) 0.0542(11) Uani 1 d . .
C37 C 0.5746(4) 0.6274(2) 0.2900(2) 0.0459(12) Uani 1 d . .
C42 C 0.8770(4) 0.6670(2) 0.2408(3) 0.0507(12) Uani 1 d . .
C14 C 0.4522(4) 0.4829(3) 0.1224(3) 0.063(2) Uani 1 d . .
H14 H 0.4864(4) 0.4915(3) 0.0834(3) 0.075 Uiso 1 calc R .
C13 C 0.5033(4) 0.4838(2) 0.1948(3) 0.0481(13) Uani 1 d . .
C26 C 0.6645(4) 0.4111(2) 0.4159(3) 0.0585(14) Uani 1 d . .
H26 H 0.6147(4) 0.4439(2) 0.3984(3) 0.070 Uiso 1 calc R .
C17 C 0.3504(5) 0.4570(3) 0.2359(4) 0.070(2) Uani 1 d . .
H17 H 0.3160(5) 0.4481(3) 0.2747(4) 0.084 Uiso 1 calc R .
C30 C 0.8263(4) 0.3636(2) 0.4170(3) 0.0598(14) Uani 1 d . .
H30 H 0.8871(4) 0.3642(2) 0.4003(3) 0.072 Uiso 1 calc R .
C27 C 0.6475(4) 0.3593(3) 0.4658(3) 0.067(2) Uani 1 d . .
H27 H 0.5868(4) 0.3579(3) 0.4825(3) 0.080 Uiso 1 calc R .
C18 C 0.4509(4) 0.4719(2) 0.2517(3) 0.0581(14) Uani 1 d . .
H18 H 0.4836(4) 0.4740(2) 0.3010(3) 0.070 Uiso 1 calc R .
C16 C 0.3009(4) 0.4550(3) 0.1639(4) 0.076(2) Uani 1 d . .
H16 H 0.2333(4) 0.4439(3) 0.1539(4) 0.092 Uiso 1 calc R .
C15 C 0.3502(5) 0.4694(3) 0.1067(4) 0.071(2) Uani 1 d . .
H15 H 0.3160(5) 0.4701(3) 0.0578(4) 0.086 Uiso 1 calc R .
C28 C 0.7185(5) 0.3107(3) 0.4903(3) 0.072(2) Uani 1 d . .
H28 H 0.7067(5) 0.2758(3) 0.5238(3) 0.086 Uiso 1 calc R .
C38 C 0.4399(4) 0.7258(3) 0.2551(3) 0.0648(15) Uani 1 d . .
C45 C 1.0492(5) 0.7545(3) 0.3590(3) 0.079(2) Uani 1 d . .
H45A H 1.0032(5) 0.7522(3) 0.3933(3) 0.119 Uiso 1 calc R .
H45B H 1.0992(5) 0.7897(3) 0.3757(3) 0.119 Uiso 1 calc R .
H45C H 1.0804(5) 0.7091(3) 0.3567(3) 0.119 Uiso 1 calc R .
C29 C 0.8088(5) 0.3127(3) 0.4658(3) 0.073(2) Uani 1 d . .
H29 H 0.8576(5) 0.2791(3) 0.4827(3) 0.087 Uiso 1 calc R .
C39 C 0.3679(6) 0.6967(4) 0.1916(4) 0.105(2) Uani 1 d . .
H39A H 0.3363(6) 0.6554(4) 0.2076(4) 0.158 Uiso 1 calc R .
H39B H 0.4026(6) 0.6841(4) 0.1520(4) 0.158 Uiso 1 calc R .
H39C H 0.3182(6) 0.7319(4) 0.1741(4) 0.158 Uiso 1 calc R .
C43 C 0.9940(5) 0.7742(3) 0.2833(3) 0.068(2) Uani 1 d . .
C40 C 0.3899(6) 0.7412(4) 0.3218(4) 0.138(3) Uani 1 d U .
H40A H 0.4383(6) 0.7599(4) 0.3619(4) 0.207 Uiso 1 calc R .
H40B H 0.3623(6) 0.6981(4) 0.3377(4) 0.207 Uiso 1 calc R .
H40C H 0.3374(6) 0.7753(4) 0.3079(4) 0.207 Uiso 1 calc R .
C41 C 0.4923(7) 0.7914(3) 0.2333(5) 0.148(4) Uani 1 d U .
H41A H 0.5381(7) 0.8087(3) 0.2758(5) 0.222 Uiso 1 calc R .
H41B H 0.4437(7) 0.8275(3) 0.2162(5) 0.222 Uiso 1 calc R .
H41C H 0.5282(7) 0.7797(3) 0.1941(5) 0.222 Uiso 1 calc R .
C44 C 0.9335(7) 0.8424(3) 0.2847(4) 0.123(3) Uani 1 d U .
H44A H 0.8995(7) 0.8532(3) 0.2352(4) 0.185 Uiso 1 calc R .
H44B H 0.9776(7) 0.8808(3) 0.3030(4) 0.185 Uiso 1 calc R .
H44C H 0.8855(7) 0.8360(3) 0.3169(4) 0.185 Uiso 1 calc R .
C46 C 1.0614(6) 0.7788(4) 0.2266(4) 0.139(4) Uani 1 d U .
H46A H 1.0229(6) 0.7915(4) 0.1790(4) 0.209 Uiso 1 calc R .
H46B H 1.0927(6) 0.7336(4) 0.2227(4) 0.209 Uiso 1 calc R .
H46C H 1.1117(6) 0.8141(4) 0.2418(4) 0.209 Uiso 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
Pd1 0.0421(2) 0.0428(2) 0.0375(2) -0.00151(14) 0.0040(2) 0.00169(15)
Pd2 0.0407(2) 0.0406(2) 0.0425(2) -0.00042(13) 0.0052(2) -0.00089(14)
C1 0.047(3) 0.048(2) 0.038(3) 0.000(2) -0.001(3) 0.009(2)
C2 0.046(4) 0.074(3) 0.044(3) -0.006(2) 0.000(4) 0.004(3)
C3 0.057(4) 0.100(4) 0.043(3) -0.004(3) 0.005(4) 0.014(3)
C4 0.092(6) 0.092(4) 0.038(3) -0.012(3) 0.003(5) 0.018(4)
C5 0.041(4) 0.071(3) 0.053(3) -0.011(3) -0.021(4) 0.006(3)
C6 0.055(4) 0.057(3) 0.046(3) -0.004(2) 0.003(4) 0.005(2)
F1 0.054(2) 0.111(2) 0.057(2) -0.007(2) 0.011(2) -0.001(2)
F2 0.087(3) 0.188(4) 0.056(2) -0.016(2) 0.028(3) 0.010(3)
F3 0.100(4) 0.167(3) 0.046(2) -0.034(2) -0.014(3) 0.015(3)
F4 0.074(3) 0.119(3) 0.078(2) -0.031(2) -0.013(3) -0.007(2)
F5 0.057(2) 0.088(2) 0.068(2) -0.016(2) 0.015(2) -0.013(2)
C7 0.067(4) 0.038(2) 0.053(3) -0.005(2) 0.017(4) -0.005(2)
C8 0.059(4) 0.053(3) 0.060(3) 0.002(2) 0.014(4) -0.001(2)
C9 0.093(5) 0.061(3) 0.058(4) 0.008(3) 0.030(5) -0.007(3)
C10 0.111(6) 0.059(3) 0.051(3) 0.014(2) 0.003(5) -0.010(3)
C11 0.069(4) 0.060(3) 0.065(4) 0.011(3) -0.005(5) 0.005(3)
C12 0.062(4) 0.059(3) 0.050(3) 0.002(2) 0.008(4) -0.002(3)
F6 0.068(2) 0.097(2) 0.089(3) 0.016(2) 0.030(3) 0.004(2)
F7 0.142(4) 0.122(3) 0.086(3) 0.027(2) 0.058(3) -0.008(3)
F8 0.141(4) 0.108(2) 0.064(2) 0.035(2) -0.002(3) -0.008(3)
F9 0.078(3) 0.129(3) 0.088(3) 0.034(2) -0.014(3) 0.011(2)
F10 0.061(2) 0.112(2) 0.072(2) 0.027(2) 0.018(2) 0.012(2)
N2 0.052(3) 0.046(2) 0.047(2) -0.004(2) 0.004(3) -0.001(2)
N5 0.046(3) 0.049(2) 0.050(3) 0.002(2) 0.004(3) 0.005(2)
N3 0.047(3) 0.043(2) 0.058(3) -0.003(2) 0.013(3) 0.000(2)
N6 0.039(3) 0.059(2) 0.047(2) 0.003(2) -0.001(3) 0.004(2)
C19 0.056(3) 0.038(2) 0.052(3) -0.001(2) 0.009(3) 0.006(2)
N4 0.051(3) 0.048(2) 0.052(3) 0.002(2) 0.013(3) 0.007(2)
N1 0.045(3) 0.051(2) 0.046(2) -0.002(2) 0.008(3) -0.002(2)
C20 0.067(4) 0.055(3) 0.074(4) -0.011(2) 0.023(4) -0.002(3)
C21 0.090(5) 0.062(3) 0.093(5) -0.004(3) 0.046(5) 0.007(3)
C32 0.048(4) 0.079(3) 0.062(4) -0.003(3) 0.009(4) -0.002(3)
C24 0.064(4) 0.075(3) 0.059(3) -0.012(3) -0.001(4) 0.006(3)
C33 0.055(4) 0.084(4) 0.105(6) -0.013(4) 0.023(5) -0.006(3)
C22 0.117(7) 0.076(4) 0.071(4) -0.004(3) 0.040(5) 0.016(4)
C36 0.046(4) 0.069(3) 0.063(4) -0.005(3) -0.007(4) 0.004(3)
C31 0.038(3) 0.047(2) 0.064(4) -0.002(2) -0.001(4) 0.004(2)
C23 0.101(6) 0.080(4) 0.058(4) -0.024(3) 0.000(5) 0.018(4)
C34 0.053(4) 0.090(4) 0.120(6) -0.026(4) 0.009(6) -0.001(3)
C35 0.056(4) 0.080(4) 0.086(5) -0.009(3) -0.016(5) 0.007(3)
N7 0.054(3) 0.049(2) 0.045(2) 0.002(2) 0.000(3) 0.006(2)
C25 0.060(4) 0.044(2) 0.043(3) 0.001(2) 0.009(3) 0.002(2)
N8 0.060(3) 0.053(2) 0.047(2) -0.003(2) 0.004(3) -0.012(2)
C37 0.052(3) 0.048(3) 0.037(2) -0.005(2) 0.004(3) -0.005(2)
C42 0.054(3) 0.050(3) 0.049(3) -0.001(2) 0.011(3) 0.000(2)
C14 0.059(4) 0.067(3) 0.060(4) -0.006(3) 0.003(4) -0.011(3)
C13 0.046(3) 0.041(2) 0.056(3) -0.007(2) 0.005(4) -0.002(2)
C26 0.052(4) 0.062(3) 0.060(3) 0.013(2) 0.007(4) 0.003(2)
C17 0.052(4) 0.076(3) 0.084(5) 0.002(3) 0.016(5) -0.002(3)
C30 0.061(4) 0.058(3) 0.062(3) 0.008(2) 0.018(4) 0.010(3)
C27 0.066(4) 0.070(3) 0.067(4) 0.013(3) 0.021(4) -0.003(3)
C18 0.049(4) 0.063(3) 0.062(3) -0.003(2) 0.010(4) 0.000(2)
C16 0.044(4) 0.073(3) 0.108(5) -0.005(3) 0.002(5) -0.006(3)
C15 0.058(4) 0.074(3) 0.072(4) -0.008(3) -0.017(5) -0.009(3)
C28 0.086(5) 0.065(3) 0.067(4) 0.019(3) 0.020(4) 0.001(3)
C38 0.060(4) 0.062(3) 0.063(3) -0.001(3) -0.013(4) 0.019(3)
C45 0.083(5) 0.078(3) 0.065(4) -0.004(3) -0.020(5) -0.013(3)
C29 0.081(5) 0.067(3) 0.070(4) 0.019(3) 0.014(4) 0.020(3)
C39 0.084(6) 0.121(5) 0.093(5) -0.007(4) -0.034(6) 0.027(4)
C43 0.078(5) 0.059(3) 0.058(3) -0.001(2) -0.009(4) -0.026(3)
C40 0.115(7) 0.194(8) 0.099(6) -0.031(6) 0.006(7) 0.084(6)
C41 0.135(8) 0.066(4) 0.215(10) 0.052(5) -0.043(9) 0.001(5)
C44 0.164(9) 0.056(4) 0.122(6) -0.011(4) -0.050(8) -0.004(4)
C46 0.139(8) 0.189(8) 0.099(6) 0.003(5) 0.045(7) -0.090(6)

_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
Pd1 C37 1.929(5) . ?
Pd1 C1 2.026(5) . ?
Pd1 N4 2.073(4) . ?
Pd1 N1 2.098(4) . ?
Pd1 Pd2 2.9907(8) . ?
Pd2 C42 1.932(5) . ?
Pd2 C7 2.030(5) . ?
Pd2 N3 2.068(4) . ?
Pd2 N6 2.090(4) . ?
C1 C6 1.362(7) . ?
C1 C2 1.375(6) . ?
C2 F1 1.351(6) . ?
C2 C3 1.385(8) . ?
C3 C4 1.342(9) . ?
C3 F2 1.348(6) . ?
C4 F3 1.346(6) . ?
C4 C5 1.375(7) . ?
C5 F4 1.328(6) . ?
C5 C6 1.392(7) . ?
C6 F5 1.355(5) . ?
C7 C12 1.364(8) . ?
C7 C8 1.368(6) . ?
C8 F6 1.367(7) . ?
C8 C9 1.371(8) . ?
C9 F7 1.335(5) . ?
C9 C10 1.357(10) . ?
C10 F8 1.345(7) . ?
C10 C11 1.379(7) . ?
C11 F9 1.346(7) . ?
C11 C12 1.366(8) . ?
C12 F10 1.357(5) . ?
N2 N1 1.302(4) . ?
N2 N3 1.308(5) . ?
N5 N6 1.302(5) . ?
N5 N4 1.314(6) . ?
N3 C19 1.429(5) . ?
N6 C31 1.440(6) . ?
C19 C20 1.378(7) . ?
C19 C24 1.383(7) . ?
N4 C25 1.434(5) . ?
N1 C13 1.433(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.337(9) . ?
C32 C33 1.385(8) . ?
C32 C31 1.399(6) . ?
C24 C23 1.386(7) . ?
C33 C34 1.375(9) . ?
C22 C23 1.358(9) . ?
C36 C31 1.376(8) . ?
C36 C35 1.379(8) . ?
C34 C35 1.350(8) . ?
N7 C37 1.144(6) . ?
N7 C38 1.464(6) . ?
C25 C30 1.380(7) . ?
C25 C26 1.387(7) . ?
N8 C42 1.135(6) . ?
N8 C43 1.474(6) . ?
C14 C13 1.379(8) . ?
C14 C15 1.389(8) . ?
C13 C18 1.376(6) . ?
C26 C27 1.381(6) . ?
C17 C16 1.364(8) . ?
C17 C18 1.375(8) . ?
C30 C29 1.357(6) . ?
C27 C28 1.348(7) . ?
C16 C15 1.364(7) . ?
C28 C29 1.380(7) . ?
C38 C39 1.481(9) . ?
C38 C41 1.514(8) . ?
C38 C40 1.523(7) . ?
C45 C43 1.495(8) . ?
C43 C46 1.500(7) . ?
C43 C44 1.528(8) . ?

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
C37 Pd1 C1 86.6(2) . . ?
C37 Pd1 N4 175.1(2) . . ?
C1 Pd1 N4 88.5(2) . . ?
C37 Pd1 N1 92.7(2) . . ?
C1 Pd1 N1 169.4(2) . . ?
N4 Pd1 N1 92.2(2) . . ?
C37 Pd1 Pd2 103.10(11) . . ?
C1 Pd1 Pd2 115.34(13) . . ?
N4 Pd1 Pd2 79.13(9) . . ?
N1 Pd1 Pd2 75.12(9) . . ?
C42 Pd2 C7 86.4(2) . . ?
C42 Pd2 N3 173.9(2) . . ?
C7 Pd2 N3 88.4(2) . . ?
C42 Pd2 N6 92.1(2) . . ?
C7 Pd2 N6 168.9(2) . . ?
N3 Pd2 N6 92.3(2) . . ?
C42 Pd2 Pd1 105.67(12) . . ?
C7 Pd2 Pd1 115.21(14) . . ?
N3 Pd2 Pd1 79.55(9) . . ?
N6 Pd2 Pd1 75.79(10) . . ?
C6 C1 C2 114.6(4) . . ?
C6 C1 Pd1 125.9(3) . . ?
C2 C1 Pd1 119.5(4) . . ?
F1 C2 C1 120.1(4) . . ?
F1 C2 C3 116.3(5) . . ?
C1 C2 C3 123.5(6) . . ?
C4 C3 F2 120.4(5) . . ?
C4 C3 C2 119.5(5) . . ?
F2 C3 C2 120.1(6) . . ?
C3 C4 F3 120.6(6) . . ?
C3 C4 C5 120.1(5) . . ?
F3 C4 C5 119.3(7) . . ?
F4 C5 C4 120.0(5) . . ?
F4 C5 C6 121.7(5) . . ?
C4 C5 C6 118.2(6) . . ?
F5 C6 C1 121.6(4) . . ?
F5 C6 C5 114.4(5) . . ?
C1 C6 C5 124.0(5) . . ?
C12 C7 C8 113.8(5) . . ?
C12 C7 Pd2 126.3(3) . . ?
C8 C7 Pd2 119.8(4) . . ?
F6 C8 C7 119.1(5) . . ?
F6 C8 C9 116.1(5) . . ?
C7 C8 C9 124.8(6) . . ?
F7 C9 C10 120.1(5) . . ?
F7 C9 C8 121.2(6) . . ?
C10 C9 C8 118.8(5) . . ?
F8 C10 C9 120.1(6) . . ?
F8 C10 C11 120.7(7) . . ?
C9 C10 C11 119.2(6) . . ?
F9 C11 C12 121.9(5) . . ?
F9 C11 C10 119.0(6) . . ?
C12 C11 C10 119.1(6) . . ?
F10 C12 C7 121.0(4) . . ?
F10 C12 C11 114.7(5) . . ?
C7 C12 C11 124.3(5) . . ?
N1 N2 N3 117.0(4) . . ?
N6 N5 N4 117.2(4) . . ?
N2 N3 C19 110.3(4) . . ?
N2 N3 Pd2 124.8(3) . . ?
C19 N3 Pd2 120.6(3) . . ?
N5 N6 C31 109.1(4) . . ?
N5 N6 Pd2 130.4(3) . . ?
C31 N6 Pd2 120.5(3) . . ?
C20 C19 C24 118.1(4) . . ?
C20 C19 N3 118.2(5) . . ?
C24 C19 N3 123.7(4) . . ?
N5 N4 C25 110.0(4) . . ?
N5 N4 Pd1 125.2(3) . . ?
C25 N4 Pd1 121.7(3) . . ?
N2 N1 C13 109.5(4) . . ?
N2 N1 Pd1 131.0(3) . . ?
C13 N1 Pd1 119.5(3) . . ?
C19 C20 C21 120.5(6) . . ?
C22 C21 C20 121.7(6) . . ?
C33 C32 C31 118.4(6) . . ?
C19 C24 C23 119.0(5) . . ?
C34 C33 C32 121.8(6) . . ?
C21 C22 C23 118.0(6) . . ?
C31 C36 C35 120.0(6) . . ?
C36 C31 C32 119.4(5) . . ?
C36 C31 N6 122.2(4) . . ?
C32 C31 N6 118.3(5) . . ?
C22 C23 C24 122.7(6) . . ?
C35 C34 C33 118.7(6) . . ?
C34 C35 C36 121.6(7) . . ?
C37 N7 C38 174.9(5) . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 N4 122.5(4) . . ?
C26 C25 N4 119.3(4) . . ?
C42 N8 C43 171.5(5) . . ?
N7 C37 Pd1 178.2(4) . . ?
N8 C42 Pd2 174.0(4) . . ?
C13 C14 C15 120.9(5) . . ?
C18 C13 C14 118.5(5) . . ?
C18 C13 N1 119.7(5) . . ?
C14 C13 N1 121.7(4) . . ?
C27 C26 C25 120.4(5) . . ?
C16 C17 C18 120.7(5) . . ?
C29 C30 C25 121.0(5) . . ?
C28 C27 C26 120.2(5) . . ?
C17 C18 C13 120.3(6) . . ?
C15 C16 C17 120.2(5) . . ?
C16 C15 C14 119.3(6) . . ?
C27 C28 C29 120.1(5) . . ?
N7 C38 C39 107.6(4) . . ?
N7 C38 C41 107.0(5) . . ?
C39 C38 C41 112.0(6) . . ?
N7 C38 C40 108.0(4) . . ?
C39 C38 C40 111.4(5) . . ?
C41 C38 C40 110.6(6) . . ?
C30 C29 C28 120.1(5) . . ?
N8 C43 C45 107.4(4) . . ?
N8 C43 C46 106.3(4) . . ?
C45 C43 C46 112.4(6) . . ?
N8 C43 C44 107.1(5) . . ?
C45 C43 C44 112.1(5) . . ?
C46 C43 C44 111.1(5) . . ?

_refine_diff_density_max    0.308
_refine_diff_density_min   -0.302
_refine_diff_density_rms    0.052

#========END

data_venan01

_database_code_CSD	165255


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C40 H46 Cl2 F10 N4 Pt1'
_chemical_formula_sum
'C40 H46 Cl2 F10 N4 Pt'
_chemical_formula_weight          1038.80

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'
'Cl'  'Cl'   0.1484   0.1585
'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'
'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    'P 21/n'

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                    12.5460(10)
_cell_length_b                    22.555(2)
_cell_length_c                    15.6080(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  111.310(10)
_cell_angle_gamma                 90.00
_cell_volume                      4114.7(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       10.22
_cell_measurement_theta_max       24.93

_exptl_crystal_description        prism
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.677
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2064
_exptl_absorpt_coefficient_mu     3.620
_exptl_absorpt_correction_type    PSI-scan
_exptl_absorpt_correction_T_min   0.3254
_exptl_absorpt_correction_T_max   0.5313
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8958
_diffrn_reflns_av_R_equivalents   0.0487
_diffrn_reflns_av_sigmaI/netI     0.0747
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        0
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        4
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.05
_diffrn_reflns_theta_max          25.00
_reflns_number_total              7192
_reflns_number_gt                 5057
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   
'WinGX publication routines (Farrugia, 1998)'

_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^)+(0.0504P)^2^+0.0000P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7192
_refine_ls_number_parameters      514
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0632
_refine_ls_R_factor_gt            0.0375
_refine_ls_wR_factor_ref          0.0933
_refine_ls_wR_factor_gt           0.0878
_refine_ls_goodness_of_fit_ref    0.922
_refine_ls_restrained_S_all       0.922
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.67234(2) 0.150245(11) 0.747295(17) 0.02323(8) Uani 1 1 d . . .
Cl1 Cl 0.57178(14) 0.08032(8) 0.63970(11) 0.0313(4) Uani 1 1 d . . .
Cl2 Cl 0.77226(16) 0.22325(8) 0.85076(12) 0.0360(4) Uani 1 1 d . . .
F6 F 0.7767(3) 0.11885(19) 0.5965(2) 0.0381(10) Uani 1 1 d . . .
F2 F 0.8989(3) 0.10425(19) 0.9221(2) 0.0402(10) Uani 1 1 d . . .
F3 F 1.0900(3) 0.0534(2) 0.9253(3) 0.0544(12) Uani 1 1 d . . .
F5 F 0.9737(4) 0.0718(2) 0.6049(3) 0.0489(12) Uani 1 1 d . . .
F4 F 1.1305(4) 0.0362(2) 0.7678(4) 0.0632(14) Uani 1 1 d . . .
C1 C 0.8254(6) 0.1132(3) 0.7588(5) 0.0283(15) Uani 1 1 d . . .
C6 C 0.8502(6) 0.1048(3) 0.6798(4) 0.0291(16) Uani 1 1 d . . .
C5 C 0.9533(6) 0.0796(3) 0.6842(5) 0.0350(17) Uani 1 1 d . . .
C3 C 1.0136(6) 0.0707(3) 0.8444(5) 0.0399(19) Uani 1 1 d . . .
C2 C 0.9122(6) 0.0970(3) 0.8408(5) 0.0319(16) Uani 1 1 d . . .
C4 C 1.0317(6) 0.0616(4) 0.7646(6) 0.043(2) Uani 1 1 d . . .
F12 F 0.7223(3) 0.00749(17) 0.7969(3) 0.0366(10) Uani 1 1 d . . .
F8 F 0.5979(4) 0.17561(19) 0.9195(3) 0.0414(10) Uani 1 1 d . . .
F11 F 0.6916(4) -0.05877(19) 0.9225(3) 0.0498(12) Uani 1 1 d . . .
F10 F 0.6245(4) -0.0111(2) 1.0554(3) 0.0572(13) Uani 1 1 d . . .
F9 F 0.5790(4) 0.1075(2) 1.0505(3) 0.0549(13) Uani 1 1 d . . .
C8 C 0.6267(6) 0.1174(3) 0.9170(4) 0.0311(16) Uani 1 1 d . . .
C12 C 0.6832(6) 0.0343(3) 0.8553(4) 0.0278(15) Uani 1 1 d . . .
C7 C 0.6607(5) 0.0966(3) 0.8486(4) 0.0251(15) Uani 1 1 d . . .
C9 C 0.6144(6) 0.0827(4) 0.9859(5) 0.0370(18) Uani 1 1 d . . .
C11 C 0.6704(6) -0.0007(3) 0.9219(5) 0.0330(17) Uani 1 1 d . . .
C10 C 0.6363(6) 0.0227(3) 0.9894(5) 0.0348(17) Uani 1 1 d . . .
N1 N 0.5161(5) 0.1994(3) 0.6994(4) 0.0314(13) Uani 1 1 d . . .
N3 N 0.6450(5) 0.2149(2) 0.6441(4) 0.0290(13) Uani 1 1 d . . .
C18 C 0.3703(6) 0.1637(3) 0.7514(4) 0.0322(17) Uani 1 1 d . . .
H18 H 0.4228 0.1372 0.7901 0.039 Uiso 1 1 calc R . .
N2 N 0.5404(5) 0.2308(3) 0.6371(4) 0.0332(14) Uani 1 1 d . . .
C13 C 0.4026(6) 0.2013(3) 0.6950(4) 0.0288(16) Uani 1 1 d . . .
C20 C 0.6319(6) 0.2732(3) 0.5086(5) 0.0349(17) Uani 1 1 d . . .
H20 H 0.5529 0.2685 0.4841 0.042 Uiso 1 1 calc R . .
C19 C 0.6966(6) 0.2476(3) 0.5924(4) 0.0295(16) Uani 1 1 d . . .
C22 C 0.8026(7) 0.3131(3) 0.4971(6) 0.044(2) Uani 1 1 d . . .
H22 H 0.8385 0.3352 0.4650 0.053 Uiso 1 1 calc R . .
C23 C 0.8664(7) 0.2875(3) 0.5812(5) 0.0430(19) Uani 1 1 d . . .
H23 H 0.9452 0.2930 0.6060 0.052 Uiso 1 1 calc R . .
C17 C 0.2595(7) 0.1657(4) 0.7496(5) 0.042(2) Uani 1 1 d . . .
H17 H 0.2382 0.1407 0.7880 0.050 Uiso 1 1 calc R . .
C14 C 0.3210(6) 0.2395(3) 0.6351(5) 0.0413(18) Uani 1 1 d . . .
H14 H 0.3410 0.2637 0.5949 0.050 Uiso 1 1 calc R . .
C24 C 0.8132(6) 0.2537(3) 0.6282(5) 0.0363(17) Uani 1 1 d . . .
H24 H 0.8561 0.2355 0.6835 0.044 Uiso 1 1 calc R . .
C15 C 0.2109(6) 0.2414(4) 0.6354(6) 0.046(2) Uani 1 1 d . . .
H15 H 0.1578 0.2679 0.5974 0.056 Uiso 1 1 calc R . .
C21 C 0.6876(8) 0.3057(4) 0.4623(6) 0.049(2) Uani 1 1 d . . .
H21 H 0.6451 0.3228 0.4061 0.058 Uiso 1 1 calc R . .
C16 C 0.1804(7) 0.2038(4) 0.6926(5) 0.044(2) Uani 1 1 d . . .
H16 H 0.1062 0.2044 0.6924 0.053 Uiso 1 1 calc R . .
N4 N 0.1972(4) 0.0978(2) 0.4030(3) 0.0256(12) Uani 1 1 d . . .
C25 C 0.1272(5) 0.1467(3) 0.4231(5) 0.0303(15) Uani 1 1 d . . .
H25A H 0.1619 0.1569 0.4877 0.036 Uiso 1 1 calc R . .
H25B H 0.1319 0.1815 0.3880 0.036 Uiso 1 1 calc R . .
C29 C 0.2034(6) 0.0440(3) 0.4627(4) 0.0276(15) Uani 1 1 d . . .
H29A H 0.1261 0.0299 0.4497 0.033 Uiso 1 1 calc R . .
H29B H 0.2443 0.0130 0.4444 0.033 Uiso 1 1 calc R . .
C30 C 0.2597(6) 0.0525(3) 0.5653(4) 0.0303(16) Uani 1 1 d . . .
H30A H 0.2202 0.0833 0.5854 0.036 Uiso 1 1 calc R . .
H30B H 0.3386 0.0649 0.5804 0.036 Uiso 1 1 calc R . .
C33 C 0.3154(5) 0.1245(3) 0.4199(4) 0.0261(15) Uani 1 1 d . . .
H33A H 0.3466 0.1392 0.4826 0.031 Uiso 1 1 calc R . .
H33B H 0.3062 0.1582 0.3793 0.031 Uiso 1 1 calc R . .
C37 C 0.1421(5) 0.0762(3) 0.3036(4) 0.0282(15) Uani 1 1 d . . .
H37A H 0.1878 0.0439 0.2943 0.034 Uiso 1 1 calc R . .
H37B H 0.0670 0.0603 0.2950 0.034 Uiso 1 1 calc R . .
C34 C 0.4021(6) 0.0815(3) 0.4051(5) 0.0345(17) Uani 1 1 d . . .
H34A H 0.4252 0.0523 0.4541 0.041 Uiso 1 1 calc R . .
H34B H 0.3667 0.0607 0.3472 0.041 Uiso 1 1 calc R . .
C31 C 0.2559(6) -0.0055(3) 0.6142(5) 0.0367(17) Uani 1 1 d . . .
H31A H 0.1788 -0.0118 0.6129 0.044 Uiso 1 1 calc R . .
H31B H 0.2744 -0.0381 0.5814 0.044 Uiso 1 1 calc R . .
C36 C 0.4868(7) 0.1500(4) 0.3177(5) 0.057(2) Uani 1 1 d . . .
H36A H 0.5559 0.1703 0.3223 0.085 Uiso 1 1 calc R . .
H36B H 0.4268 0.1783 0.3095 0.085 Uiso 1 1 calc R . .
H36C H 0.4651 0.1235 0.2659 0.085 Uiso 1 1 calc R . .
C27 C -0.0626(6) 0.1854(4) 0.4150(6) 0.049(2) Uani 1 1 d . . .
H27A H -0.0512 0.2183 0.3793 0.059 Uiso 1 1 calc R . .
H27B H -0.0322 0.1970 0.4793 0.059 Uiso 1 1 calc R . .
C32 C 0.3387(7) -0.0060(4) 0.7135(5) 0.048(2) Uani 1 1 d . . .
H32A H 0.3336 -0.0434 0.7412 0.072 Uiso 1 1 calc R . .
H32B H 0.3194 0.0254 0.7468 0.072 Uiso 1 1 calc R . .
H32C H 0.4152 -0.0004 0.7152 0.072 Uiso 1 1 calc R . .
C26 C 0.0022(6) 0.1330(3) 0.4020(5) 0.0360(18) Uani 1 1 d . . .
H26A H -0.0321 0.1194 0.3390 0.043 Uiso 1 1 calc R . .
H26B H -0.0038 0.1012 0.4418 0.043 Uiso 1 1 calc R . .
C35 C 0.5065(6) 0.1150(3) 0.4042(5) 0.0382(18) Uani 1 1 d . . .
H35A H 0.5315 0.1420 0.4562 0.046 Uiso 1 1 calc R . .
H35B H 0.5679 0.0869 0.4121 0.046 Uiso 1 1 calc R . .
C39 C 0.0478(6) 0.0995(4) 0.1371(5) 0.044(2) Uani 1 1 d . . .
H39A H 0.0532 0.1250 0.0888 0.053 Uiso 1 1 calc R . .
H39B H 0.0729 0.0602 0.1275 0.053 Uiso 1 1 calc R . .
C38 C 0.1287(7) 0.1230(4) 0.2299(5) 0.044(2) Uani 1 1 d . . .
H38A H 0.2027 0.1319 0.2266 0.053 Uiso 1 1 calc R . .
H38B H 0.0979 0.1592 0.2454 0.053 Uiso 1 1 calc R . .
C28 C -0.1902(6) 0.1738(4) 0.3867(6) 0.052(2) Uani 1 1 d . . .
H28A H -0.2275 0.2089 0.3965 0.078 Uiso 1 1 calc R . .
H28B H -0.2024 0.1419 0.4228 0.078 Uiso 1 1 calc R . .
H28C H -0.2214 0.1632 0.3227 0.078 Uiso 1 1 calc R . .
C40 C -0.0757(7) 0.0962(4) 0.1288(6) 0.054(2) Uani 1 1 d . . .
H40A H -0.1212 0.0808 0.0693 0.082 Uiso 1 1 calc R . .
H40B H -0.1022 0.1351 0.1360 0.082 Uiso 1 1 calc R . .
H40C H -0.0822 0.0705 0.1757 0.082 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 0.02414(13) 0.02184(13) 0.02392(13) -0.00076(14) 0.00901(9) -0.00023(14)
Cl1 0.0310(9) 0.0344(10) 0.0239(8) -0.0025(7) 0.0042(7) -0.0055(8)
Cl2 0.0437(10) 0.0248(9) 0.0386(10) -0.0089(8) 0.0137(8) -0.0050(8)
F6 0.047(2) 0.044(3) 0.025(2) -0.0010(19) 0.0147(19) -0.005(2)
F2 0.036(2) 0.052(3) 0.031(2) -0.005(2) 0.0097(18) -0.005(2)
F3 0.030(2) 0.056(3) 0.060(3) 0.009(3) -0.003(2) 0.005(2)
F5 0.058(3) 0.043(3) 0.065(3) -0.012(2) 0.046(2) -0.009(2)
F4 0.038(3) 0.052(3) 0.113(4) -0.002(3) 0.042(3) 0.006(2)
C1 0.035(4) 0.013(3) 0.033(4) 0.003(3) 0.008(3) -0.003(3)
C6 0.033(4) 0.022(4) 0.031(4) -0.003(3) 0.010(3) -0.011(3)
C5 0.037(4) 0.027(4) 0.051(5) -0.011(4) 0.028(4) -0.010(3)
C3 0.020(4) 0.035(4) 0.052(5) 0.005(4) -0.002(3) 0.002(3)
C2 0.033(4) 0.029(4) 0.034(4) -0.007(3) 0.012(3) -0.010(3)
C4 0.032(4) 0.038(5) 0.069(6) -0.007(4) 0.028(4) -0.004(4)
F12 0.045(2) 0.027(2) 0.036(2) -0.0015(18) 0.0125(19) 0.0003(19)
F8 0.049(3) 0.038(2) 0.044(2) -0.006(2) 0.024(2) 0.004(2)
F11 0.055(3) 0.033(3) 0.059(3) 0.020(2) 0.017(2) 0.005(2)
F10 0.059(3) 0.075(4) 0.043(3) 0.023(3) 0.025(2) -0.006(3)
F9 0.059(3) 0.079(4) 0.039(2) -0.004(2) 0.031(2) 0.001(3)
C8 0.031(4) 0.030(4) 0.026(4) -0.002(3) 0.002(3) 0.000(3)
C12 0.030(4) 0.023(4) 0.028(4) -0.001(3) 0.007(3) 0.002(3)
C7 0.028(4) 0.026(4) 0.021(3) -0.005(3) 0.008(3) -0.003(3)
C9 0.029(4) 0.062(6) 0.026(4) 0.001(4) 0.017(3) 0.002(4)
C11 0.025(4) 0.031(4) 0.039(4) -0.003(3) 0.007(3) -0.001(3)
C10 0.029(4) 0.047(5) 0.029(4) 0.013(4) 0.012(3) -0.007(4)
N1 0.031(3) 0.026(3) 0.036(3) -0.004(3) 0.012(3) 0.003(3)
N3 0.032(3) 0.026(3) 0.034(3) 0.000(3) 0.017(3) -0.001(3)
C18 0.037(4) 0.031(5) 0.030(4) -0.006(3) 0.013(3) 0.007(3)
N2 0.036(3) 0.036(4) 0.033(3) 0.001(3) 0.020(3) 0.000(3)
C13 0.032(4) 0.023(4) 0.027(3) -0.011(3) 0.005(3) 0.002(3)
C20 0.046(4) 0.025(4) 0.040(4) 0.002(3) 0.022(4) 0.010(3)
C19 0.044(4) 0.023(4) 0.027(4) -0.004(3) 0.019(3) -0.001(3)
C22 0.061(6) 0.029(4) 0.059(5) 0.001(4) 0.043(5) 0.000(4)
C23 0.051(5) 0.034(4) 0.048(5) -0.005(4) 0.023(4) -0.005(4)
C17 0.039(4) 0.056(6) 0.031(4) -0.004(4) 0.013(3) 0.001(4)
C14 0.043(4) 0.028(4) 0.053(5) -0.001(4) 0.019(4) 0.000(4)
C24 0.041(4) 0.028(4) 0.040(4) 0.001(3) 0.015(3) -0.005(3)
C15 0.034(4) 0.049(5) 0.055(5) 0.003(4) 0.015(4) 0.007(4)
C21 0.071(6) 0.039(5) 0.050(5) 0.012(4) 0.038(5) 0.017(4)
C16 0.034(4) 0.049(5) 0.055(5) -0.008(4) 0.022(4) 0.002(4)
N4 0.027(3) 0.024(3) 0.024(3) -0.003(2) 0.007(2) 0.000(2)
C25 0.033(4) 0.020(3) 0.037(4) -0.003(3) 0.012(3) -0.003(3)
C29 0.030(4) 0.021(3) 0.031(3) 0.000(3) 0.010(3) -0.001(3)
C30 0.033(4) 0.031(4) 0.025(3) -0.002(3) 0.009(3) -0.005(3)
C33 0.019(3) 0.032(4) 0.028(3) -0.005(3) 0.009(3) -0.005(3)
C37 0.026(3) 0.027(4) 0.031(3) -0.007(3) 0.009(3) -0.008(3)
C34 0.032(4) 0.040(4) 0.031(4) -0.006(3) 0.011(3) 0.012(3)
C31 0.043(4) 0.034(4) 0.038(4) 0.010(3) 0.021(4) 0.008(4)
C36 0.043(4) 0.081(7) 0.051(5) 0.019(5) 0.022(4) 0.013(5)
C27 0.029(4) 0.036(5) 0.080(6) -0.011(4) 0.020(4) -0.003(4)
C32 0.050(5) 0.056(6) 0.039(4) 0.013(4) 0.017(4) 0.008(4)
C26 0.031(4) 0.035(4) 0.047(4) -0.001(3) 0.020(3) -0.006(3)
C35 0.029(4) 0.045(5) 0.043(4) 0.005(4) 0.016(3) 0.007(4)
C39 0.041(4) 0.061(6) 0.029(4) 0.006(4) 0.010(3) -0.012(4)
C38 0.049(5) 0.041(5) 0.040(4) 0.009(4) 0.012(4) -0.014(4)
C28 0.030(4) 0.047(5) 0.077(6) -0.005(5) 0.016(4) 0.004(4)
C40 0.040(5) 0.070(6) 0.047(5) 0.011(5) 0.009(4) 0.002(5)

_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 C7 2.039(6) . ?
Pt1 C1 2.041(7) . ?
Pt1 N3 2.107(5) . ?
Pt1 N1 2.136(5) . ?
Pt1 Cl1 2.3151(17) . ?
Pt1 Cl2 2.3279(17) . ?
F6 C6 1.331(7) . ?
F2 C2 1.348(7) . ?
F3 C3 1.336(8) . ?
F5 C5 1.364(8) . ?
F4 C4 1.350(8) . ?
C1 C6 1.389(9) . ?
C1 C2 1.395(9) . ?
C6 C5 1.392(10) . ?
C5 C4 1.345(10) . ?
C3 C4 1.360(10) . ?
C3 C2 1.386(10) . ?
F12 C12 1.328(7) . ?
F8 C8 1.365(8) . ?
F11 C11 1.335(8) . ?
F10 C10 1.332(7) . ?
F9 C9 1.361(8) . ?
C8 C7 1.368(9) . ?
C8 C9 1.384(10) . ?
C12 C11 1.361(9) . ?
C12 C7 1.429(9) . ?
C9 C10 1.378(10) . ?
C11 C10 1.378(10) . ?
N1 N2 1.325(7) . ?
N1 C13 1.402(8) . ?
N3 N2 1.327(7) . ?
N3 C19 1.411(8) . ?
C18 C17 1.381(10) . ?
C18 C13 1.386(9) . ?
C13 C14 1.404(10) . ?
C20 C21 1.383(10) . ?
C20 C19 1.390(9) . ?
C19 C24 1.370(10) . ?
C22 C21 1.354(11) . ?
C22 C23 1.391(11) . ?
C23 C24 1.385(10) . ?
C17 C16 1.368(11) . ?
C14 C15 1.383(10) . ?
C15 C16 1.383(11) . ?
N4 C25 1.514(8) . ?
N4 C29 1.514(8) . ?
N4 C37 1.530(8) . ?
N4 C33 1.532(8) . ?
C25 C26 1.512(9) . ?
C29 C30 1.510(8) . ?
C30 C31 1.526(9) . ?
C33 C34 1.537(9) . ?
C37 C38 1.525(9) . ?
C34 C35 1.518(10) . ?
C31 C32 1.520(9) . ?
C36 C35 1.504(10) . ?
C27 C26 1.489(10) . ?
C27 C28 1.521(10) . ?
C39 C40 1.509(10) . ?
C39 C38 1.530(10) . ?

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
C7 Pt1 C1 91.1(3) . . ?
C7 Pt1 N3 165.2(2) . . ?
C1 Pt1 N3 103.7(2) . . ?
C7 Pt1 N1 105.3(2) . . ?
C1 Pt1 N1 163.2(2) . . ?
N3 Pt1 N1 60.0(2) . . ?
C7 Pt1 Cl1 89.12(18) . . ?
C1 Pt1 Cl1 91.85(19) . . ?
N3 Pt1 Cl1 91.28(16) . . ?
N1 Pt1 Cl1 84.90(16) . . ?
C7 Pt1 Cl2 93.09(18) . . ?
C1 Pt1 Cl2 88.63(18) . . ?
N3 Pt1 Cl2 86.44(16) . . ?
N1 Pt1 Cl2 94.00(16) . . ?
Cl1 Pt1 Cl2 177.73(6) . . ?
C6 C1 C2 115.2(6) . . ?
C6 C1 Pt1 119.0(5) . . ?
C2 C1 Pt1 125.7(5) . . ?
F6 C6 C1 122.4(6) . . ?
F6 C6 C5 116.6(6) . . ?
C1 C6 C5 121.1(6) . . ?
C4 C5 F5 119.5(6) . . ?
C4 C5 C6 121.4(7) . . ?
F5 C5 C6 119.1(7) . . ?
F3 C3 C4 121.3(7) . . ?
F3 C3 C2 119.7(7) . . ?
C4 C3 C2 119.0(7) . . ?
F2 C2 C3 116.1(6) . . ?
F2 C2 C1 120.6(6) . . ?
C3 C2 C1 123.2(7) . . ?
C5 C4 F4 120.8(7) . . ?
C5 C4 C3 120.0(7) . . ?
F4 C4 C3 119.2(7) . . ?
F8 C8 C7 120.8(6) . . ?
F8 C8 C9 114.7(6) . . ?
C7 C8 C9 124.5(7) . . ?
F12 C12 C11 115.8(6) . . ?
F12 C12 C7 120.7(6) . . ?
C11 C12 C7 123.5(6) . . ?
C8 C7 C12 113.0(6) . . ?
C8 C7 Pt1 122.1(5) . . ?
C12 C7 Pt1 124.9(5) . . ?
F9 C9 C10 119.3(7) . . ?
F9 C9 C8 120.0(7) . . ?
C10 C9 C8 120.7(7) . . ?
F11 C11 C12 119.8(6) . . ?
F11 C11 C10 119.1(7) . . ?
C12 C11 C10 121.1(7) . . ?
F10 C10 C11 121.7(7) . . ?
F10 C10 C9 121.0(7) . . ?
C11 C10 C9 117.3(6) . . ?
N2 N1 C13 116.6(6) . . ?
N2 N1 Pt1 96.2(4) . . ?
C13 N1 Pt1 145.1(5) . . ?
N2 N3 C19 117.2(6) . . ?
N2 N3 Pt1 97.6(4) . . ?
C19 N3 Pt1 144.8(5) . . ?
C17 C18 C13 119.4(7) . . ?
N1 N2 N3 106.2(5) . . ?
C18 C13 N1 118.4(6) . . ?
C18 C13 C14 119.3(7) . . ?
N1 C13 C14 122.3(7) . . ?
C21 C20 C19 118.6(7) . . ?
C24 C19 C20 120.9(6) . . ?
C24 C19 N3 117.6(6) . . ?
C20 C19 N3 121.5(6) . . ?
C21 C22 C23 119.3(7) . . ?
C24 C23 C22 120.4(8) . . ?
C16 C17 C18 121.4(8) . . ?
C15 C14 C13 120.2(7) . . ?
C19 C24 C23 119.2(7) . . ?
C16 C15 C14 119.6(8) . . ?
C22 C21 C20 121.6(8) . . ?
C17 C16 C15 120.0(7) . . ?
C25 N4 C29 111.1(5) . . ?
C25 N4 C37 111.1(5) . . ?
C29 N4 C37 105.8(5) . . ?
C25 N4 C33 106.0(5) . . ?
C29 N4 C33 112.3(5) . . ?
C37 N4 C33 110.7(5) . . ?
C26 C25 N4 116.1(5) . . ?
C30 C29 N4 116.7(5) . . ?
C29 C30 C31 109.5(6) . . ?
N4 C33 C34 114.7(5) . . ?
C38 C37 N4 115.4(5) . . ?
C35 C34 C33 110.3(6) . . ?
C32 C31 C30 112.5(6) . . ?
C26 C27 C28 113.1(6) . . ?
C27 C26 C25 112.5(6) . . ?
C36 C35 C34 114.1(6) . . ?
C40 C39 C38 113.9(7) . . ?
C37 C38 C39 109.1(6) . . ?

_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full               0.50
_diffrn_measured_fraction_theta_full   0.000
_refine_diff_density_max    0.900
_refine_diff_density_min   -1.772
_refine_diff_density_rms    0.130

#===========END