# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jose Ruiz'
_publ_contact_author_email       JRUIZ@UM.ES

_publ_section_title              
;
New 7-Azaindole Palladium and Platinum Complexes:
Crystal Structures and Theoretical Calculations. In Vitro Anticancer
Activity of the Platinum Compounds
;
loop_
_publ_author_name
'Jose Ruiz'
'Concepcion de Haro'
'Arturo Espinosa'
'Christoph Janiak'
'Jose Perez'
'Venancio Rodriguez'

# Attachment '3-4-6-9crystaldata.CIF'

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 717464'
#TrackingRef '3-4-6-9crystaldata.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(tetra-n-butylammonium)[cis-(7-azaindolato-\kN1)(7-azaindole-\KN7)-
bis(pentafluorophenyl)palladate(II)].7-azaindole
;
_chemical_name_common            
;
(tetra-n-butylammonium)(cis-(7-azaindolato-kappaN1)(7-
azaindole-ckappaN7)-bis(pentafluorophenyl)palladate(ii)).7-azaindole
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C26 H11 F10 N4 Pd, C7 H6 N2'
_chemical_formula_sum            'C49 H53 F10 N7 Pd'
_chemical_formula_weight         1036.38

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'
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'
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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.0967(5)
_cell_length_b                   18.6148(8)
_cell_length_c                   22.5261(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2170(10)
_cell_angle_gamma                90.00
_cell_volume                     4645.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_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 Smart CCD area diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53617
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.28
_reflns_number_total             10811
_reflns_number_gt                10522
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2008)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (1997). <i>Smart</i> and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2008). <i>DIAMOND</i>. Version3.1f. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic CH, CH~2~ and methyl groups
were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~(CH) and U~iso~(H) = 1.5U~eq~(CH~3~).

The H atom on the pyrrole-nitrogen atoms in the 7-azaindole moieties
was found and refined with U~iso~(H) = 1.2U~eq~(N)
;

_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^)+(0.0241P)^2^+5.2806P] 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         10811
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_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
Pd Pd 0.090503(13) 0.213770(8) 0.775204(7) 0.01376(5) Uani 1 1 d . . .
C1 C 0.15329(18) 0.25471(11) 0.85363(9) 0.0167(4) Uani 1 1 d . . .
C2 C 0.25528(19) 0.29687(11) 0.86228(10) 0.0183(4) Uani 1 1 d . . .
C3 C 0.29444(19) 0.32517(11) 0.91685(10) 0.0207(4) Uani 1 1 d . . .
C4 C 0.2303(2) 0.31058(12) 0.96607(10) 0.0221(4) Uani 1 1 d . . .
C5 C 0.12865(19) 0.26794(12) 0.96012(10) 0.0205(4) Uani 1 1 d . . .
C6 C 0.09264(18) 0.24171(11) 0.90450(10) 0.0185(4) Uani 1 1 d . . .
F1 F 0.32380(12) 0.31267(7) 0.81592(6) 0.0264(3) Uani 1 1 d . . .
F2 F 0.39493(12) 0.36610(8) 0.92299(6) 0.0304(3) Uani 1 1 d . . .
F3 F 0.26585(13) 0.33759(8) 1.01964(6) 0.0327(3) Uani 1 1 d . . .
F4 F 0.06578(13) 0.25395(8) 1.00821(6) 0.0311(3) Uani 1 1 d . . .
F5 F -0.00943(11) 0.20170(7) 0.90155(6) 0.0253(3) Uani 1 1 d . . .
C7 C 0.21300(18) 0.13563(11) 0.78954(9) 0.0159(4) Uani 1 1 d . . .
C8 C 0.32235(19) 0.13667(11) 0.76299(10) 0.0195(4) Uani 1 1 d . . .
C9 C 0.41452(19) 0.08807(12) 0.77564(10) 0.0219(4) Uani 1 1 d . . .
C10 C 0.3982(2) 0.03392(11) 0.81592(10) 0.0227(5) Uani 1 1 d . . .
C11 C 0.2908(2) 0.02972(11) 0.84311(10) 0.0215(4) Uani 1 1 d . . .
C12 C 0.20130(19) 0.08015(11) 0.82966(9) 0.0181(4) Uani 1 1 d . . .
F6 F 0.34624(12) 0.18905(8) 0.72316(6) 0.0293(3) Uani 1 1 d . . .
F7 F 0.52112(12) 0.09416(8) 0.74979(7) 0.0343(3) Uani 1 1 d . . .
F8 F 0.48696(13) -0.01402(8) 0.82863(7) 0.0351(3) Uani 1 1 d . . .
F9 F 0.27536(14) -0.02274(7) 0.88306(7) 0.0329(3) Uani 1 1 d . . .
F10 F 0.09931(12) 0.07320(7) 0.85926(6) 0.0275(3) Uani 1 1 d . . .
N1 N -0.02816(15) 0.30251(9) 0.76565(7) 0.0154(3) Uani 1 1 d . . .
N2 N -0.21271(16) 0.23541(10) 0.77194(8) 0.0179(3) Uani 1 1 d . . .
H2 H -0.183(2) 0.1925(15) 0.7673(11) 0.022 Uiso 1 1 d . . .
C13 C 0.01500(19) 0.36964(11) 0.76189(9) 0.0175(4) Uani 1 1 d . . .
H13 H 0.0994 0.3757 0.7588 0.021 Uiso 1 1 calc R . .
C14 C -0.0576(2) 0.43116(11) 0.76229(9) 0.0197(4) Uani 1 1 d . . .
H14 H -0.0220 0.4773 0.7586 0.024 Uiso 1 1 calc R . .
C15 C -0.1806(2) 0.42528(12) 0.76806(9) 0.0202(4) Uani 1 1 d . . .
H15 H -0.2300 0.4668 0.7702 0.024 Uiso 1 1 calc R . .
C16 C -0.22968(19) 0.35659(12) 0.77060(9) 0.0185(4) Uani 1 1 d . . .
C17 C -0.34750(19) 0.32626(13) 0.77508(10) 0.0219(4) Uani 1 1 d . . .
H17 H -0.4211 0.3518 0.7776 0.026 Uiso 1 1 calc R . .
C18 C -0.3332(2) 0.25330(13) 0.77496(10) 0.0222(4) Uani 1 1 d . . .
H18 H -0.3971 0.2196 0.7767 0.027 Uiso 1 1 calc R . .
C19 C -0.14849(19) 0.29751(11) 0.76879(9) 0.0160(4) Uani 1 1 d . . .
N3 N 0.02562(16) 0.16430(9) 0.69706(8) 0.0171(3) Uani 1 1 d . . .
N4 N -0.13498(16) 0.09777(9) 0.73760(8) 0.0201(4) Uani 1 1 d . . .
C20 C 0.0825(2) 0.15922(12) 0.64454(9) 0.0204(4) Uani 1 1 d . . .
H20 H 0.1468 0.1898 0.6345 0.025 Uiso 1 1 calc R . .
C21 C 0.0367(2) 0.10527(12) 0.60801(10) 0.0236(5) Uani 1 1 d . . .
H21 H 0.0618 0.0927 0.5697 0.028 Uiso 1 1 calc R . .
C22 C -0.0559(2) 0.07245(11) 0.63947(10) 0.0206(4) Uani 1 1 d . . .
C23 C -0.1372(2) 0.01535(12) 0.63104(11) 0.0256(5) Uani 1 1 d . . .
H23 H -0.1402 -0.0121 0.5955 0.031 Uiso 1 1 calc R . .
C24 C -0.2132(2) 0.00011(12) 0.67625(12) 0.0267(5) Uani 1 1 d . . .
H24 H -0.2677 -0.0392 0.6722 0.032 Uiso 1 1 calc R . .
C25 C -0.2100(2) 0.04208(12) 0.72745(11) 0.0247(5) Uani 1 1 d . . .
H25 H -0.2645 0.0306 0.7571 0.030 Uiso 1 1 calc R . .
C26 C -0.05864(19) 0.11113(11) 0.69458(9) 0.0174(4) Uani 1 1 d . . .
N5 N 0.35328(15) 0.77827(9) 0.42702(7) 0.0150(3) Uani 1 1 d . . .
C27 C 0.24454(18) 0.74326(11) 0.39411(9) 0.0163(4) Uani 1 1 d . . .
H27A H 0.1837 0.7810 0.3843 0.020 Uiso 1 1 calc R . .
H27B H 0.2707 0.7235 0.3561 0.020 Uiso 1 1 calc R . .
C28 C 0.18413(19) 0.68333(11) 0.42763(9) 0.0185(4) Uani 1 1 d . . .
H28A H 0.1507 0.7028 0.4642 0.022 Uiso 1 1 calc R . .
H28B H 0.2441 0.6458 0.4393 0.022 Uiso 1 1 calc R . .
C29 C 0.0829(2) 0.65092(12) 0.38744(10) 0.0220(4) Uani 1 1 d . . .
H29A H 0.0265 0.6895 0.3737 0.026 Uiso 1 1 calc R . .
H29B H 0.1178 0.6296 0.3520 0.026 Uiso 1 1 calc R . .
C30 C 0.0131(2) 0.59319(13) 0.41924(11) 0.0288(5) Uani 1 1 d . . .
H30A H -0.0479 0.5720 0.3914 0.043 Uiso 1 1 calc R . .
H30B H -0.0267 0.6148 0.4527 0.043 Uiso 1 1 calc R . .
H30C H 0.0690 0.5557 0.4341 0.043 Uiso 1 1 calc R . .
C31 C 0.32508(19) 0.79657(11) 0.49069(9) 0.0168(4) Uani 1 1 d . . .
H31A H 0.3056 0.7515 0.5114 0.020 Uiso 1 1 calc R . .
H31B H 0.3988 0.8168 0.5112 0.020 Uiso 1 1 calc R . .
C32 C 0.22222(19) 0.84918(11) 0.49735(9) 0.0192(4) Uani 1 1 d . . .
H32A H 0.1539 0.8367 0.4691 0.023 Uiso 1 1 calc R . .
H32B H 0.2492 0.8984 0.4881 0.023 Uiso 1 1 calc R . .
C33 C 0.1814(2) 0.84645(12) 0.56095(10) 0.0213(4) Uani 1 1 d . . .
H33A H 0.1487 0.7981 0.5689 0.026 Uiso 1 1 calc R . .
H33B H 0.2519 0.8545 0.5891 0.026 Uiso 1 1 calc R . .
C34 C 0.0854(2) 0.90274(13) 0.57154(11) 0.0269(5) Uani 1 1 d . . .
H34A H 0.0570 0.8970 0.6117 0.040 Uiso 1 1 calc R . .
H34B H 0.0174 0.8966 0.5423 0.040 Uiso 1 1 calc R . .
H34C H 0.1198 0.9508 0.5674 0.040 Uiso 1 1 calc R . .
C35 C 0.46043(18) 0.72710(11) 0.43181(9) 0.0167(4) Uani 1 1 d . . .
H35A H 0.5258 0.7504 0.4566 0.020 Uiso 1 1 calc R . .
H35B H 0.4358 0.6835 0.4533 0.020 Uiso 1 1 calc R . .
C36 C 0.5120(2) 0.70358(12) 0.37398(10) 0.0212(4) Uani 1 1 d . . .
H36A H 0.5300 0.7463 0.3498 0.025 Uiso 1 1 calc R . .
H36B H 0.4521 0.6738 0.3509 0.025 Uiso 1 1 calc R . .
C37 C 0.6274(2) 0.66027(13) 0.38729(11) 0.0264(5) Uani 1 1 d . . .
H37A H 0.6836 0.6889 0.4135 0.032 Uiso 1 1 calc R . .
H37B H 0.6073 0.6160 0.4090 0.032 Uiso 1 1 calc R . .
C38 C 0.6903(2) 0.63974(13) 0.33124(11) 0.0280(5) Uani 1 1 d . . .
H38A H 0.7611 0.6100 0.3421 0.042 Uiso 1 1 calc R . .
H38B H 0.7159 0.6834 0.3111 0.042 Uiso 1 1 calc R . .
H38C H 0.6343 0.6126 0.3045 0.042 Uiso 1 1 calc R . .
C39 C 0.38194(18) 0.84563(11) 0.39239(9) 0.0168(4) Uani 1 1 d . . .
H39A H 0.3134 0.8794 0.3943 0.020 Uiso 1 1 calc R . .
H39B H 0.3891 0.8324 0.3502 0.020 Uiso 1 1 calc R . .
C40 C 0.4971(2) 0.88424(12) 0.41443(10) 0.0225(4) Uani 1 1 d . . .
H40A H 0.5031 0.8839 0.4584 0.027 Uiso 1 1 calc R . .
H40B H 0.5679 0.8582 0.4003 0.027 Uiso 1 1 calc R . .
C41 C 0.4993(2) 0.96116(13) 0.39253(12) 0.0320(6) Uani 1 1 d . . .
H41A H 0.4327 0.9883 0.4096 0.038 Uiso 1 1 calc R . .
H41B H 0.4857 0.9617 0.3487 0.038 Uiso 1 1 calc R . .
C42 C 0.6185(3) 0.99806(16) 0.40958(18) 0.0524(9) Uani 1 1 d . . .
H42A H 0.6151 1.0481 0.3960 0.079 Uiso 1 1 calc R . .
H42B H 0.6841 0.9730 0.3909 0.079 Uiso 1 1 calc R . .
H42C H 0.6329 0.9969 0.4529 0.079 Uiso 1 1 calc R . .
N6 N 0.45922(17) 0.08663(10) 0.96099(8) 0.0206(4) Uani 1 1 d . . .
H6 H 0.413(2) 0.0554(15) 0.9811(12) 0.025 Uiso 1 1 d . . .
N7 N 0.64667(17) 0.02205(10) 0.96864(9) 0.0231(4) Uani 1 1 d . . .
C43 C 0.4201(2) 0.14935(12) 0.93363(9) 0.0205(4) Uani 1 1 d . . .
H43 H 0.3405 0.1679 0.9345 0.025 Uiso 1 1 calc R . .
C44 C 0.5116(2) 0.18112(12) 0.90499(9) 0.0206(4) Uani 1 1 d . . .
H44 H 0.5072 0.2250 0.8834 0.025 Uiso 1 1 calc R . .
C45 C 0.6150(2) 0.13582(11) 0.91363(9) 0.0193(4) Uani 1 1 d . . .
C46 C 0.7340(2) 0.13504(13) 0.89827(10) 0.0259(5) Uani 1 1 d . . .
H46 H 0.7653 0.1728 0.8753 0.031 Uiso 1 1 calc R . .
C47 C 0.8067(2) 0.07786(13) 0.91718(11) 0.0282(5) Uani 1 1 d . . .
H47 H 0.8881 0.0757 0.9063 0.034 Uiso 1 1 calc R . .
C48 C 0.7609(2) 0.02407(13) 0.95177(11) 0.0253(5) Uani 1 1 d . . .
H48 H 0.8135 -0.0139 0.9644 0.030 Uiso 1 1 calc R . .
C49 C 0.57826(19) 0.07719(12) 0.94945(9) 0.0196(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.01293(8) 0.01211(8) 0.01610(8) -0.00066(5) -0.00052(5) 0.00049(5)
C1 0.0160(9) 0.0137(9) 0.0200(10) -0.0019(8) -0.0022(8) 0.0042(7)
C2 0.0181(10) 0.0150(9) 0.0218(10) 0.0031(8) 0.0002(8) 0.0022(8)
C3 0.0165(10) 0.0166(10) 0.0280(11) -0.0004(8) -0.0067(8) -0.0015(8)
C4 0.0194(10) 0.0227(11) 0.0234(11) -0.0055(9) -0.0056(8) 0.0039(8)
C5 0.0193(10) 0.0223(11) 0.0201(10) -0.0026(8) 0.0036(8) 0.0030(8)
C6 0.0132(9) 0.0163(10) 0.0261(11) -0.0033(8) 0.0008(8) 0.0007(7)
F1 0.0251(7) 0.0295(7) 0.0247(7) 0.0031(6) 0.0032(5) -0.0087(6)
F2 0.0233(7) 0.0316(8) 0.0356(8) -0.0035(6) -0.0055(6) -0.0120(6)
F3 0.0280(7) 0.0452(9) 0.0241(7) -0.0126(6) -0.0058(6) -0.0032(6)
F4 0.0286(7) 0.0426(9) 0.0229(7) -0.0062(6) 0.0082(6) -0.0045(6)
F5 0.0181(6) 0.0274(7) 0.0309(7) -0.0083(6) 0.0053(5) -0.0069(5)
C7 0.0157(9) 0.0133(9) 0.0185(9) -0.0028(7) -0.0002(7) 0.0011(7)
C8 0.0209(10) 0.0155(10) 0.0223(10) 0.0002(8) 0.0026(8) -0.0010(8)
C9 0.0142(10) 0.0217(11) 0.0299(11) -0.0072(9) 0.0034(8) 0.0005(8)
C10 0.0207(11) 0.0151(10) 0.0312(12) -0.0059(9) -0.0072(9) 0.0049(8)
C11 0.0269(11) 0.0133(9) 0.0237(10) 0.0013(8) -0.0038(9) -0.0006(8)
C12 0.0174(10) 0.0159(10) 0.0211(10) -0.0018(8) 0.0016(8) -0.0011(8)
F6 0.0260(7) 0.0267(7) 0.0361(8) 0.0098(6) 0.0112(6) 0.0007(6)
F7 0.0177(7) 0.0346(8) 0.0516(9) -0.0030(7) 0.0116(6) 0.0027(6)
F8 0.0273(7) 0.0238(7) 0.0529(9) -0.0023(7) -0.0089(7) 0.0120(6)
F9 0.0394(8) 0.0204(7) 0.0384(8) 0.0135(6) -0.0026(7) 0.0016(6)
F10 0.0250(7) 0.0256(7) 0.0330(7) 0.0076(6) 0.0121(6) 0.0008(5)
N1 0.0161(8) 0.0154(8) 0.0145(8) 0.0004(6) -0.0016(6) 0.0016(6)
N2 0.0167(8) 0.0170(9) 0.0201(9) 0.0000(7) 0.0010(7) 0.0005(7)
C13 0.0191(10) 0.0169(10) 0.0163(9) -0.0006(8) -0.0008(8) -0.0017(8)
C14 0.0269(11) 0.0137(9) 0.0179(9) 0.0000(8) -0.0045(8) 0.0002(8)
C15 0.0250(11) 0.0187(10) 0.0164(9) -0.0004(8) -0.0033(8) 0.0065(8)
C16 0.0198(10) 0.0209(10) 0.0145(9) -0.0004(8) -0.0014(8) 0.0055(8)
C17 0.0163(10) 0.0281(12) 0.0212(10) 0.0002(9) 0.0003(8) 0.0037(8)
C18 0.0177(10) 0.0272(11) 0.0218(10) 0.0012(9) 0.0015(8) -0.0034(9)
C19 0.0183(10) 0.0163(9) 0.0131(9) -0.0001(7) -0.0014(7) 0.0010(8)
N3 0.0180(8) 0.0153(8) 0.0177(8) 0.0003(7) -0.0005(7) -0.0002(7)
N4 0.0180(9) 0.0154(8) 0.0266(9) 0.0015(7) 0.0001(7) 0.0016(7)
C20 0.0215(10) 0.0209(10) 0.0189(10) 0.0018(8) 0.0018(8) 0.0011(8)
C21 0.0304(12) 0.0220(11) 0.0182(10) -0.0013(8) -0.0010(9) 0.0056(9)
C22 0.0225(11) 0.0152(10) 0.0232(10) -0.0008(8) -0.0080(8) 0.0056(8)
C23 0.0254(11) 0.0170(10) 0.0329(12) -0.0062(9) -0.0119(9) 0.0048(9)
C24 0.0193(11) 0.0144(10) 0.0453(14) -0.0002(10) -0.0093(10) 0.0014(8)
C25 0.0165(10) 0.0180(10) 0.0397(13) 0.0041(9) 0.0007(9) 0.0012(8)
C26 0.0187(10) 0.0135(9) 0.0196(10) 0.0008(8) -0.0031(8) 0.0035(8)
N5 0.0146(8) 0.0140(8) 0.0161(8) 0.0005(6) -0.0014(6) -0.0006(6)
C27 0.0142(9) 0.0176(10) 0.0168(9) -0.0008(8) -0.0013(7) -0.0015(7)
C28 0.0199(10) 0.0155(10) 0.0203(10) -0.0011(8) 0.0015(8) -0.0037(8)
C29 0.0197(10) 0.0203(10) 0.0255(11) -0.0020(9) -0.0024(8) -0.0038(8)
C30 0.0248(12) 0.0264(12) 0.0355(13) -0.0010(10) 0.0029(10) -0.0090(9)
C31 0.0195(10) 0.0166(10) 0.0141(9) -0.0001(7) -0.0005(7) -0.0005(8)
C32 0.0209(10) 0.0165(10) 0.0200(10) -0.0023(8) 0.0000(8) 0.0014(8)
C33 0.0220(11) 0.0217(11) 0.0203(10) -0.0027(8) 0.0018(8) -0.0012(8)
C34 0.0253(12) 0.0287(12) 0.0269(11) -0.0084(10) 0.0032(9) 0.0021(9)
C35 0.0156(9) 0.0147(9) 0.0194(10) 0.0031(8) -0.0011(8) 0.0032(7)
C36 0.0211(10) 0.0212(11) 0.0215(10) 0.0019(8) 0.0032(8) 0.0047(8)
C37 0.0237(11) 0.0292(12) 0.0263(11) 0.0018(9) 0.0011(9) 0.0095(9)
C38 0.0263(12) 0.0241(11) 0.0344(13) 0.0016(10) 0.0082(10) 0.0064(9)
C39 0.0169(10) 0.0139(9) 0.0193(10) 0.0028(8) -0.0004(8) -0.0006(7)
C40 0.0185(10) 0.0195(10) 0.0285(11) 0.0040(9) -0.0060(9) -0.0048(8)
C41 0.0292(13) 0.0224(12) 0.0430(14) 0.0044(10) -0.0096(11) -0.0086(10)
C42 0.0369(16) 0.0282(14) 0.090(3) 0.0118(15) -0.0178(16) -0.0161(12)
N6 0.0194(9) 0.0196(9) 0.0228(9) 0.0006(7) 0.0023(7) -0.0004(7)
N7 0.0227(9) 0.0193(9) 0.0275(10) 0.0007(8) 0.0035(8) 0.0001(7)
C43 0.0205(10) 0.0202(10) 0.0203(10) -0.0021(8) -0.0021(8) 0.0015(8)
C44 0.0243(11) 0.0184(10) 0.0189(10) -0.0006(8) -0.0016(8) 0.0006(8)
C45 0.0234(11) 0.0153(10) 0.0189(10) -0.0030(8) -0.0025(8) -0.0032(8)
C46 0.0278(12) 0.0253(12) 0.0246(11) 0.0027(9) 0.0028(9) -0.0042(9)
C47 0.0200(11) 0.0301(12) 0.0351(13) -0.0008(10) 0.0076(9) 0.0004(9)
C48 0.0227(11) 0.0221(11) 0.0313(12) 0.0003(9) 0.0041(9) 0.0055(9)
C49 0.0197(10) 0.0190(10) 0.0201(10) -0.0035(8) 0.0002(8) -0.0009(8)

_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
Pd C7 2.005(2) . ?
Pd C1 2.012(2) . ?
Pd N3 2.0792(17) . ?
Pd N1 2.1158(17) . ?
C1 C2 1.382(3) . ?
C1 C6 1.382(3) . ?
C2 F1 1.358(2) . ?
C2 C3 1.385(3) . ?
C3 F2 1.351(2) . ?
C3 C4 1.378(3) . ?
C4 F3 1.346(2) . ?
C4 C5 1.380(3) . ?
C5 F4 1.346(2) . ?
C5 C6 1.383(3) . ?
C6 F5 1.354(2) . ?
C7 C8 1.383(3) . ?
C7 C12 1.383(3) . ?
C8 F6 1.361(2) . ?
C8 C9 1.383(3) . ?
C9 F7 1.352(2) . ?
C9 C10 1.375(3) . ?
C10 F8 1.348(2) . ?
C10 C11 1.373(3) . ?
C11 F9 1.345(2) . ?
C11 C12 1.387(3) . ?
C12 F10 1.352(2) . ?
N1 C13 1.343(3) . ?
N1 C19 1.344(3) . ?
N2 C19 1.362(3) . ?
N2 C18 1.383(3) . ?
N2 H2 0.87(3) . ?
C13 C14 1.400(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.424(3) . ?
C16 C17 1.433(3) . ?
C17 C18 1.367(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N3 C26 1.361(3) . ?
N3 C20 1.375(3) . ?
N4 C25 1.341(3) . ?
N4 C26 1.346(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 C26 1.437(3) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5 C39 1.520(3) . ?
N5 C35 1.523(2) . ?
N5 C31 1.524(3) . ?
N5 C27 1.526(2) . ?
C27 C28 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.518(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.516(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.525(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N6 C49 1.372(3) . ?
N6 C43 1.379(3) . ?
N6 H6 0.91(3) . ?
N7 C49 1.334(3) . ?
N7 C48 1.344(3) . ?
C43 C44 1.368(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.429(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 C49 1.430(3) . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 H48 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
C7 Pd C1 86.28(8) . . ?
C7 Pd N3 90.83(7) . . ?
C1 Pd N3 175.91(8) . . ?
C7 Pd N1 174.47(7) . . ?
C1 Pd N1 88.65(7) . . ?
N3 Pd N1 94.34(7) . . ?
C2 C1 C6 114.56(19) . . ?
C2 C1 Pd 125.40(16) . . ?
C6 C1 Pd 120.04(15) . . ?
F1 C2 C1 120.27(19) . . ?
F1 C2 C3 116.03(19) . . ?
C1 C2 C3 123.7(2) . . ?
F2 C3 C4 119.29(19) . . ?
F2 C3 C2 121.4(2) . . ?
C4 C3 C2 119.3(2) . . ?
F3 C4 C3 120.6(2) . . ?
F3 C4 C5 119.9(2) . . ?
C3 C4 C5 119.4(2) . . ?
F4 C5 C4 119.39(19) . . ?
F4 C5 C6 121.6(2) . . ?
C4 C5 C6 119.0(2) . . ?
F5 C6 C1 120.04(19) . . ?
F5 C6 C5 115.91(19) . . ?
C1 C6 C5 124.0(2) . . ?
C8 C7 C12 114.20(19) . . ?
C8 C7 Pd 121.58(15) . . ?
C12 C7 Pd 124.02(15) . . ?
F6 C8 C7 120.21(19) . . ?
F6 C8 C9 115.80(19) . . ?
C7 C8 C9 123.9(2) . . ?
F7 C9 C10 119.7(2) . . ?
F7 C9 C8 120.7(2) . . ?
C10 C9 C8 119.5(2) . . ?
F8 C10 C11 120.7(2) . . ?
F8 C10 C9 120.3(2) . . ?
C11 C10 C9 119.1(2) . . ?
F9 C11 C10 119.1(2) . . ?
F9 C11 C12 121.4(2) . . ?
C10 C11 C12 119.5(2) . . ?
F10 C12 C7 120.37(18) . . ?
F10 C12 C11 115.86(19) . . ?
C7 C12 C11 123.8(2) . . ?
C13 N1 C19 115.25(18) . . ?
C13 N1 Pd 120.72(14) . . ?
C19 N1 Pd 123.70(14) . . ?
C19 N2 C18 107.95(18) . . ?
C19 N2 H2 124.4(17) . . ?
C18 N2 H2 127.1(17) . . ?
N1 C13 C14 123.60(19) . . ?
N1 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 117.83(19) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C19 117.31(19) . . ?
C15 C16 C17 136.5(2) . . ?
C19 C16 C17 106.20(19) . . ?
C18 C17 C16 106.53(19) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 N2 110.62(19) . . ?
C17 C18 H18 124.7 . . ?
N2 C18 H18 124.7 . . ?
N1 C19 N2 125.85(19) . . ?
N1 C19 C16 125.45(19) . . ?
N2 C19 C16 108.68(18) . . ?
C26 N3 C20 105.21(17) . . ?
C26 N3 Pd 124.16(14) . . ?
C20 N3 Pd 127.22(14) . . ?
C25 N4 C26 115.47(19) . . ?
N3 C20 C21 113.1(2) . . ?
N3 C20 H20 123.5 . . ?
C21 C20 H20 123.5 . . ?
C20 C21 C22 105.59(19) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 H21 127.2 . . ?
C23 C22 C21 137.6(2) . . ?
C23 C22 C26 116.9(2) . . ?
C21 C22 C26 105.49(19) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N4 C25 C24 124.2(2) . . ?
N4 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N4 C26 N3 124.32(19) . . ?
N4 C26 C22 125.1(2) . . ?
N3 C26 C22 110.61(19) . . ?
C39 N5 C35 111.56(15) . . ?
C39 N5 C31 111.02(15) . . ?
C35 N5 C31 105.90(15) . . ?
C39 N5 C27 106.58(15) . . ?
C35 N5 C27 111.12(15) . . ?
C31 N5 C27 110.74(15) . . ?
C28 C27 N5 115.45(16) . . ?
C28 C27 H27A 108.4 . . ?
N5 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
N5 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 108.97(17) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C28 112.07(19) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N5 115.63(16) . . ?
C32 C31 H31A 108.4 . . ?
N5 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N5 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 C33 109.59(17) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 111.77(18) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N5 116.77(16) . . ?
C36 C35 H35A 108.1 . . ?
N5 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
N5 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 C37 109.63(18) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C36 112.78(19) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 114.67(16) . . ?
N5 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
N5 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 111.57(18) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 112.0(2) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 N6 C43 107.84(19) . . ?
C49 N6 H6 125.8(17) . . ?
C43 N6 H6 126.3(17) . . ?
C49 N7 C48 114.54(19) . . ?
C44 C43 N6 110.69(19) . . ?
C44 C43 H43 124.7 . . ?
N6 C43 H43 124.7 . . ?
C43 C44 C45 107.03(19) . . ?
C43 C44 H44 126.5 . . ?
C45 C44 H44 126.5 . . ?
C46 C45 C44 138.0(2) . . ?
C46 C45 C49 116.1(2) . . ?
C44 C45 C49 105.93(19) . . ?
C45 C46 C47 118.5(2) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
N7 C48 C47 124.2(2) . . ?
N7 C48 H48 117.9 . . ?
C47 C48 H48 117.9 . . ?
N7 C49 N6 125.0(2) . . ?
N7 C49 C45 126.5(2) . . ?
N6 C49 C45 108.50(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N4 0.87(3) 1.97(3) 2.825(3) 166(2) .
N6 H6 N7 0.91(3) 1.97(3) 2.863(3) 166(2) 3_657

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.067

#===END

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 717465'
#TrackingRef '3-4-6-9crystaldata.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(tetra-n-butylammonium)[cis-(7-azaindolato-\kN1)(7-azaindole-\KN7)-
bis(pentafluorophenyl)platinate(II)].7-azaindole
;
_chemical_name_common            
;
(tetra-n-butylammonium)(cis-(7-azaindolato-kappaN1)(7-
azaindole-ckappaN7)-bis(pentafluorophenyl)platinate(ii)).7-azaindole
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C26 H11 F10 N4 Pt, C7 H6 N2'
_chemical_formula_sum            'C49 H53 F10 N7 Pt'
_chemical_formula_weight         1125.07

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'
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   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.0665(5)
_cell_length_b                   18.6258(8)
_cell_length_c                   22.6090(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0130(10)
_cell_angle_gamma                90.00
_cell_volume                     4653.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    3.098
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4884
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_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 Smart CCD area diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28314
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.23
_reflns_number_total             10375
_reflns_number_gt                9241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2008)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (1997). <i>Smart</i> and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2008). <i>DIAMOND</i>. Version3.1f. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic CH, CH~2~ and methyl groups
were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~(CH) and U~iso~(H) = 1.5U~eq~(CH~3~).

The H atom on the pyrrole-nitrogen atoms in the 7-azaindole moieties
was found and refined with U~iso~(H) = 1.2U~eq~(N)
;

_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^)+(0.0298P)^2^+0.4114P] 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         10375
_refine_ls_number_parameters     614
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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
Pt Pt 0.091792(7) 0.213195(4) 0.776589(4) 0.01540(4) Uani 1 1 d . . .
C1 C 0.1532(2) 0.25549(12) 0.85437(10) 0.0182(5) Uani 1 1 d . . .
C2 C 0.2560(2) 0.29751(12) 0.86300(11) 0.0207(5) Uani 1 1 d . . .
C3 C 0.2956(2) 0.32563(13) 0.91693(11) 0.0238(5) Uani 1 1 d . . .
C4 C 0.2320(2) 0.31144(14) 0.96651(11) 0.0254(5) Uani 1 1 d . . .
C5 C 0.1308(2) 0.26917(13) 0.96098(11) 0.0237(5) Uani 1 1 d . . .
C6 C 0.0936(2) 0.24296(13) 0.90579(11) 0.0208(5) Uani 1 1 d . . .
F1 F 0.32437(14) 0.31308(8) 0.81645(6) 0.0293(3) Uani 1 1 d . . .
F2 F 0.39690(14) 0.36651(8) 0.92247(7) 0.0335(4) Uani 1 1 d . . .
F3 F 0.26899(15) 0.33878(9) 1.01970(7) 0.0364(4) Uani 1 1 d . . .
F4 F 0.06784(15) 0.25552(9) 1.00926(7) 0.0349(4) Uani 1 1 d . . .
F5 F -0.00878(13) 0.20279(8) 0.90400(7) 0.0278(3) Uani 1 1 d . . .
C7 C 0.2135(2) 0.13443(12) 0.79018(10) 0.0179(5) Uani 1 1 d . . .
C8 C 0.3245(2) 0.13418(13) 0.76388(11) 0.0229(5) Uani 1 1 d . . .
C9 C 0.4156(2) 0.08562(13) 0.77699(12) 0.0257(5) Uani 1 1 d . . .
C10 C 0.3984(2) 0.03167(13) 0.81713(12) 0.0262(6) Uani 1 1 d . . .
C11 C 0.2901(2) 0.02831(12) 0.84369(11) 0.0233(5) Uani 1 1 d . . .
C12 C 0.2010(2) 0.07845(12) 0.83001(10) 0.0207(5) Uani 1 1 d . . .
F6 F 0.35034(14) 0.18630(8) 0.72434(7) 0.0328(4) Uani 1 1 d . . .
F7 F 0.52311(14) 0.09095(8) 0.75149(8) 0.0398(4) Uani 1 1 d . . .
F8 F 0.48604(15) -0.01661(8) 0.83034(8) 0.0392(4) Uani 1 1 d . . .
F9 F 0.27278(15) -0.02414(8) 0.88373(7) 0.0368(4) Uani 1 1 d . . .
F10 F 0.09833(14) 0.07220(8) 0.85949(7) 0.0312(4) Uani 1 1 d . . .
N1 N -0.02748(18) 0.30046(10) 0.76650(8) 0.0183(4) Uani 1 1 d . . .
N2 N -0.21191(19) 0.23277(11) 0.77341(9) 0.0214(4) Uani 1 1 d . . .
H2 H -0.176(3) 0.1944(15) 0.7711(12) 0.026 Uiso 1 1 d . . .
C13 C 0.0150(2) 0.36776(12) 0.76217(10) 0.0186(5) Uani 1 1 d . . .
H13 H 0.0996 0.3742 0.7591 0.022 Uiso 1 1 calc R . .
C14 C -0.0587(2) 0.42873(13) 0.76189(10) 0.0208(5) Uani 1 1 d . . .
H14 H -0.0238 0.4749 0.7575 0.025 Uiso 1 1 calc R . .
C15 C -0.1818(2) 0.42242(13) 0.76787(10) 0.0225(5) Uani 1 1 d . . .
H15 H -0.2319 0.4637 0.7698 0.027 Uiso 1 1 calc R . .
C16 C -0.2301(2) 0.35352(13) 0.77099(10) 0.0207(5) Uani 1 1 d . . .
C17 C -0.3475(2) 0.32292(14) 0.77558(11) 0.0257(5) Uani 1 1 d . . .
H17 H -0.4217 0.3483 0.7776 0.031 Uiso 1 1 calc R . .
C18 C -0.3326(2) 0.25027(14) 0.77649(11) 0.0249(5) Uani 1 1 d . . .
H18 H -0.3964 0.2164 0.7789 0.030 Uiso 1 1 calc R . .
C19 C -0.1481(2) 0.29477(12) 0.76974(10) 0.0180(5) Uani 1 1 d . . .
N3 N 0.02735(18) 0.16398(10) 0.69909(8) 0.0187(4) Uani 1 1 d . . .
N4 N -0.13351(19) 0.09563(10) 0.73837(9) 0.0209(4) Uani 1 1 d . . .
C20 C 0.0844(2) 0.16070(13) 0.64620(10) 0.0222(5) Uani 1 1 d . . .
H20 H 0.1484 0.1918 0.6365 0.027 Uiso 1 1 calc R . .
C21 C 0.0387(2) 0.10782(13) 0.60938(10) 0.0248(5) Uani 1 1 d . . .
H21 H 0.0638 0.0964 0.5710 0.030 Uiso 1 1 calc R . .
C22 C -0.0541(2) 0.07334(13) 0.64014(10) 0.0224(5) Uani 1 1 d . . .
C23 C -0.1339(2) 0.01619(13) 0.63103(12) 0.0267(6) Uani 1 1 d . . .
H23 H -0.1360 -0.0107 0.5953 0.032 Uiso 1 1 calc R . .
C24 C -0.2101(2) -0.00031(13) 0.67552(12) 0.0286(6) Uani 1 1 d . . .
H24 H -0.2645 -0.0396 0.6707 0.034 Uiso 1 1 calc R . .
C25 C -0.2080(2) 0.03990(13) 0.72736(12) 0.0251(5) Uani 1 1 d . . .
H25 H -0.2626 0.0272 0.7567 0.030 Uiso 1 1 calc R . .
C26 C -0.0573(2) 0.11040(12) 0.69572(10) 0.0182(5) Uani 1 1 d . . .
N5 N 0.35280(18) 0.77869(9) 0.42599(8) 0.0169(4) Uani 1 1 d . . .
C27 C 0.2432(2) 0.74391(12) 0.39374(10) 0.0182(5) Uani 1 1 d . . .
H27A H 0.1823 0.7818 0.3844 0.022 Uiso 1 1 calc R . .
H27B H 0.2688 0.7243 0.3557 0.022 Uiso 1 1 calc R . .
C28 C 0.1825(2) 0.68408(13) 0.42697(10) 0.0205(5) Uani 1 1 d . . .
H28A H 0.1494 0.7034 0.4636 0.025 Uiso 1 1 calc R . .
H28B H 0.2426 0.6465 0.4384 0.025 Uiso 1 1 calc R . .
C29 C 0.0808(2) 0.65172(13) 0.38765(11) 0.0248(5) Uani 1 1 d . . .
H29A H 0.0247 0.6904 0.3740 0.030 Uiso 1 1 calc R . .
H29B H 0.1154 0.6301 0.3523 0.030 Uiso 1 1 calc R . .
C30 C 0.0104(3) 0.59473(14) 0.41936(12) 0.0326(6) Uani 1 1 d . . .
H30A H -0.0524 0.5746 0.3920 0.049 Uiso 1 1 calc R . .
H30B H -0.0274 0.6164 0.4533 0.049 Uiso 1 1 calc R . .
H30C H 0.0656 0.5564 0.4332 0.049 Uiso 1 1 calc R . .
C31 C 0.3250(2) 0.79713(12) 0.48940(10) 0.0192(5) Uani 1 1 d . . .
H31A H 0.3055 0.7521 0.5101 0.023 Uiso 1 1 calc R . .
H31B H 0.3992 0.8172 0.5095 0.023 Uiso 1 1 calc R . .
C32 C 0.2224(2) 0.84980(12) 0.49655(10) 0.0209(5) Uani 1 1 d . . .
H32A H 0.1534 0.8373 0.4688 0.025 Uiso 1 1 calc R . .
H32B H 0.2495 0.8989 0.4870 0.025 Uiso 1 1 calc R . .
C33 C 0.1823(2) 0.84742(13) 0.56048(11) 0.0245(5) Uani 1 1 d . . .
H33A H 0.1497 0.7992 0.5688 0.029 Uiso 1 1 calc R . .
H33B H 0.2533 0.8558 0.5881 0.029 Uiso 1 1 calc R . .
C34 C 0.0864(2) 0.90355(14) 0.57104(11) 0.0294(6) Uani 1 1 d . . .
H34A H 0.0565 0.8972 0.6108 0.044 Uiso 1 1 calc R . .
H34B H 0.0191 0.8981 0.5414 0.044 Uiso 1 1 calc R . .
H34C H 0.1215 0.9516 0.5678 0.044 Uiso 1 1 calc R . .
C35 C 0.4599(2) 0.72742(12) 0.43032(10) 0.0189(5) Uani 1 1 d . . .
H35A H 0.4351 0.6839 0.4517 0.023 Uiso 1 1 calc R . .
H35B H 0.5257 0.7505 0.4548 0.023 Uiso 1 1 calc R . .
C36 C 0.5113(2) 0.70379(13) 0.37220(11) 0.0215(5) Uani 1 1 d . . .
H36A H 0.5278 0.7464 0.3477 0.026 Uiso 1 1 calc R . .
H36B H 0.4518 0.6732 0.3498 0.026 Uiso 1 1 calc R . .
C37 C 0.6281(2) 0.66191(14) 0.38536(11) 0.0280(6) Uani 1 1 d . . .
H37A H 0.6840 0.6914 0.4109 0.034 Uiso 1 1 calc R . .
H37B H 0.6095 0.6177 0.4075 0.034 Uiso 1 1 calc R . .
C38 C 0.6906(3) 0.64151(14) 0.32956(12) 0.0304(6) Uani 1 1 d . . .
H38A H 0.7623 0.6124 0.3401 0.046 Uiso 1 1 calc R . .
H38B H 0.7151 0.6851 0.3091 0.046 Uiso 1 1 calc R . .
H38C H 0.6347 0.6138 0.3034 0.046 Uiso 1 1 calc R . .
C39 C 0.3812(2) 0.84604(12) 0.39160(10) 0.0195(5) Uani 1 1 d . . .
H39A H 0.3126 0.8799 0.3940 0.023 Uiso 1 1 calc R . .
H39B H 0.3875 0.8330 0.3494 0.023 Uiso 1 1 calc R . .
C40 C 0.4968(2) 0.88443(13) 0.41283(11) 0.0249(5) Uani 1 1 d . . .
H40A H 0.5036 0.8840 0.4567 0.030 Uiso 1 1 calc R . .
H40B H 0.5674 0.8584 0.3983 0.030 Uiso 1 1 calc R . .
C41 C 0.4985(3) 0.96138(15) 0.39101(15) 0.0374(7) Uani 1 1 d . . .
H41A H 0.4325 0.9885 0.4087 0.045 Uiso 1 1 calc R . .
H41B H 0.4836 0.9620 0.3474 0.045 Uiso 1 1 calc R . .
C42 C 0.6190(3) 0.99804(17) 0.40708(19) 0.0593(11) Uani 1 1 d . . .
H42A H 0.6150 1.0484 0.3945 0.089 Uiso 1 1 calc R . .
H42B H 0.6838 0.9736 0.3870 0.089 Uiso 1 1 calc R . .
H42C H 0.6357 0.9957 0.4500 0.089 Uiso 1 1 calc R . .
N6 N 0.4594(2) 0.08677(12) 0.96160(10) 0.0280(5) Uani 1 1 d D . .
H6 H 0.413(3) 0.0492(14) 0.9812(12) 0.034 Uiso 1 1 d D . .
N7 N 0.6470(2) 0.02236(12) 0.96906(10) 0.0301(5) Uani 1 1 d . . .
C43 C 0.4195(3) 0.14918(13) 0.93469(11) 0.0277(6) Uani 1 1 d . . .
H43 H 0.3395 0.1676 0.9356 0.033 Uiso 1 1 calc R . .
C44 C 0.5126(3) 0.18112(15) 0.90627(11) 0.0285(6) Uani 1 1 d . . .
H44 H 0.5086 0.2249 0.8847 0.034 Uiso 1 1 calc R . .
C45 C 0.6166(3) 0.13580(14) 0.91532(11) 0.0276(6) Uani 1 1 d . . .
C46 C 0.7351(3) 0.13530(15) 0.89968(11) 0.0311(6) Uani 1 1 d . . .
H46 H 0.7664 0.1731 0.8768 0.037 Uiso 1 1 calc R . .
C47 C 0.8074(3) 0.07834(15) 0.91826(12) 0.0345(6) Uani 1 1 d . . .
H47 H 0.8891 0.0764 0.9075 0.041 Uiso 1 1 calc R . .
C48 C 0.7617(3) 0.02398(15) 0.95257(12) 0.0322(6) Uani 1 1 d . . .
H48 H 0.8142 -0.0140 0.9650 0.039 Uiso 1 1 calc R . .
C49 C 0.5788(2) 0.07864(14) 0.95000(11) 0.0257(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.01347(5) 0.01384(5) 0.01873(5) -0.00097(3) -0.00065(3) 0.00049(3)
C1 0.0161(12) 0.0133(11) 0.0246(12) -0.0015(9) -0.0040(9) 0.0035(9)
C2 0.0200(13) 0.0186(12) 0.0234(12) 0.0032(9) -0.0001(10) 0.0016(9)
C3 0.0161(13) 0.0205(12) 0.0339(14) -0.0009(10) -0.0074(10) -0.0017(10)
C4 0.0207(13) 0.0282(13) 0.0264(13) -0.0093(11) -0.0072(10) 0.0036(10)
C5 0.0217(13) 0.0263(12) 0.0230(12) -0.0046(10) 0.0013(10) 0.0034(10)
C6 0.0140(12) 0.0189(11) 0.0291(13) -0.0044(10) -0.0020(10) -0.0003(9)
F1 0.0259(8) 0.0343(8) 0.0277(8) 0.0030(7) 0.0017(6) -0.0101(7)
F2 0.0249(9) 0.0350(8) 0.0398(9) -0.0040(7) -0.0074(7) -0.0129(7)
F3 0.0326(9) 0.0476(10) 0.0280(8) -0.0139(7) -0.0090(7) -0.0028(8)
F4 0.0329(9) 0.0482(10) 0.0244(7) -0.0077(7) 0.0078(7) -0.0054(8)
F5 0.0182(8) 0.0337(8) 0.0318(8) -0.0099(6) 0.0055(6) -0.0074(6)
C7 0.0172(12) 0.0155(11) 0.0207(11) -0.0036(9) -0.0015(9) -0.0005(9)
C8 0.0225(13) 0.0175(11) 0.0288(13) 0.0008(10) 0.0028(10) -0.0021(10)
C9 0.0146(12) 0.0236(12) 0.0393(14) -0.0066(11) 0.0036(11) 0.0004(10)
C10 0.0239(14) 0.0172(12) 0.0365(14) -0.0045(11) -0.0075(11) 0.0057(10)
C11 0.0278(14) 0.0141(11) 0.0273(13) 0.0004(10) -0.0051(11) -0.0008(10)
C12 0.0179(12) 0.0196(12) 0.0245(12) -0.0040(10) 0.0014(10) -0.0021(9)
F6 0.0263(9) 0.0298(8) 0.0437(9) 0.0111(7) 0.0136(7) 0.0006(7)
F7 0.0181(8) 0.0371(9) 0.0655(11) -0.0022(8) 0.0138(8) 0.0042(7)
F8 0.0281(9) 0.0259(8) 0.0626(11) -0.0006(8) -0.0077(8) 0.0125(7)
F9 0.0408(10) 0.0238(8) 0.0452(9) 0.0148(7) -0.0018(8) 0.0022(7)
F10 0.0268(8) 0.0287(8) 0.0393(8) 0.0090(7) 0.0132(7) 0.0028(6)
N1 0.0198(11) 0.0178(10) 0.0171(9) -0.0002(8) -0.0010(8) 0.0007(8)
N2 0.0173(11) 0.0197(10) 0.0273(11) -0.0004(9) 0.0013(9) 0.0011(8)
C13 0.0190(12) 0.0196(11) 0.0169(11) -0.0024(9) -0.0011(9) -0.0016(9)
C14 0.0255(13) 0.0173(11) 0.0189(11) 0.0002(9) -0.0035(10) 0.0014(10)
C15 0.0266(14) 0.0197(12) 0.0209(12) -0.0004(9) -0.0030(10) 0.0081(10)
C16 0.0205(13) 0.0242(12) 0.0170(11) -0.0018(9) -0.0026(9) 0.0047(10)
C17 0.0195(13) 0.0301(14) 0.0272(13) -0.0027(11) -0.0006(10) 0.0057(11)
C18 0.0171(13) 0.0328(14) 0.0247(12) -0.0004(11) -0.0004(10) -0.0013(11)
C19 0.0212(13) 0.0173(11) 0.0154(11) -0.0018(9) -0.0015(9) 0.0011(9)
N3 0.0197(11) 0.0153(9) 0.0211(10) -0.0005(8) 0.0006(8) 0.0001(8)
N4 0.0172(11) 0.0164(10) 0.0291(11) 0.0004(8) 0.0000(9) 0.0007(8)
C20 0.0230(13) 0.0216(12) 0.0221(12) 0.0033(10) 0.0006(10) 0.0009(10)
C21 0.0294(14) 0.0255(13) 0.0192(12) -0.0013(10) -0.0010(10) 0.0076(11)
C22 0.0237(13) 0.0186(11) 0.0241(12) -0.0021(10) -0.0073(10) 0.0067(10)
C23 0.0266(14) 0.0206(12) 0.0314(13) -0.0050(11) -0.0121(11) 0.0062(10)
C24 0.0209(14) 0.0152(11) 0.0484(16) 0.0006(11) -0.0109(12) 0.0012(10)
C25 0.0164(13) 0.0192(12) 0.0397(14) 0.0048(11) 0.0008(11) 0.0025(10)
C26 0.0172(12) 0.0145(10) 0.0224(11) 0.0008(9) -0.0039(9) 0.0037(9)
N5 0.0160(10) 0.0162(9) 0.0181(10) -0.0002(7) -0.0018(8) -0.0005(7)
C27 0.0186(12) 0.0180(11) 0.0176(11) -0.0025(9) -0.0018(9) -0.0006(9)
C28 0.0198(13) 0.0191(11) 0.0225(12) -0.0004(10) -0.0002(10) -0.0027(10)
C29 0.0205(13) 0.0228(13) 0.0306(13) -0.0012(10) -0.0040(10) -0.0029(10)
C30 0.0281(15) 0.0305(14) 0.0391(15) -0.0021(12) -0.0004(12) -0.0088(12)
C31 0.0215(13) 0.0196(12) 0.0161(11) -0.0011(9) -0.0032(9) -0.0014(9)
C32 0.0220(13) 0.0208(12) 0.0196(11) -0.0022(9) -0.0003(10) 0.0003(10)
C33 0.0253(14) 0.0273(13) 0.0209(12) -0.0054(10) 0.0022(10) -0.0031(11)
C34 0.0250(14) 0.0339(14) 0.0293(13) -0.0104(11) 0.0025(11) 0.0000(11)
C35 0.0161(12) 0.0196(11) 0.0209(12) 0.0017(9) -0.0021(9) 0.0023(9)
C36 0.0214(13) 0.0238(12) 0.0194(12) 0.0029(9) 0.0031(10) 0.0033(10)
C37 0.0230(14) 0.0315(14) 0.0294(13) 0.0005(11) 0.0019(11) 0.0076(11)
C38 0.0257(14) 0.0262(13) 0.0399(15) 0.0027(12) 0.0087(12) 0.0062(11)
C39 0.0206(13) 0.0168(11) 0.0208(11) 0.0036(9) -0.0028(9) -0.0013(9)
C40 0.0202(13) 0.0225(12) 0.0314(13) 0.0024(10) -0.0045(10) -0.0031(10)
C41 0.0303(17) 0.0251(14) 0.0554(19) 0.0075(13) -0.0102(14) -0.0096(12)
C42 0.044(2) 0.0301(17) 0.101(3) 0.0126(18) -0.024(2) -0.0154(15)
N6 0.0267(12) 0.0259(11) 0.0314(12) -0.0001(9) 0.0021(10) -0.0020(9)
N7 0.0270(13) 0.0284(12) 0.0351(12) -0.0010(10) 0.0048(10) 0.0028(10)
C43 0.0284(15) 0.0247(13) 0.0291(13) -0.0073(11) -0.0063(11) 0.0065(11)
C44 0.0294(15) 0.0285(14) 0.0270(13) -0.0016(11) -0.0026(11) 0.0011(11)
C45 0.0325(15) 0.0223(12) 0.0276(13) -0.0047(11) -0.0020(11) -0.0034(11)
C46 0.0339(16) 0.0307(14) 0.0290(13) 0.0009(11) 0.0043(12) -0.0041(12)
C47 0.0273(15) 0.0354(15) 0.0415(16) 0.0009(13) 0.0089(13) -0.0011(12)
C48 0.0248(15) 0.0305(14) 0.0415(16) -0.0014(12) 0.0050(12) 0.0065(11)
C49 0.0238(14) 0.0316(14) 0.0216(12) -0.0045(10) 0.0003(10) -0.0018(11)

_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
Pt C7 2.005(2) . ?
Pt C1 2.012(2) . ?
Pt N3 2.0706(19) . ?
Pt N1 2.0987(19) . ?
C1 C2 1.386(3) . ?
C1 C6 1.386(3) . ?
C2 F1 1.359(3) . ?
C2 C3 1.377(3) . ?
C3 F2 1.355(3) . ?
C3 C4 1.381(4) . ?
C4 F3 1.350(3) . ?
C4 C5 1.369(4) . ?
C5 F4 1.350(3) . ?
C5 C6 1.382(3) . ?
C6 F5 1.357(3) . ?
C7 C12 1.389(3) . ?
C7 C8 1.392(3) . ?
C8 F6 1.360(3) . ?
C8 C9 1.375(3) . ?
C9 F7 1.352(3) . ?
C9 C10 1.374(4) . ?
C10 F8 1.344(3) . ?
C10 C11 1.370(4) . ?
C11 F9 1.352(3) . ?
C11 C12 1.381(3) . ?
C12 F10 1.353(3) . ?
N1 C13 1.344(3) . ?
N1 C19 1.345(3) . ?
N2 C19 1.358(3) . ?
N2 C18 1.380(3) . ?
N2 H2 0.82(3) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.423(3) . ?
C16 C17 1.428(3) . ?
C17 C18 1.363(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N3 C26 1.368(3) . ?
N3 C20 1.383(3) . ?
N4 C25 1.341(3) . ?
N4 C26 1.342(3) . ?
C20 C21 1.369(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 C26 1.436(3) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5 C39 1.517(3) . ?
N5 C35 1.521(3) . ?
N5 C31 1.521(3) . ?
N5 C27 1.526(3) . ?
C27 C28 1.520(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.519(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.516(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.535(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.516(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.525(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N6 C49 1.368(3) . ?
N6 C43 1.374(3) . ?
N6 H6 0.99(3) . ?
N7 C48 1.341(3) . ?
N7 C49 1.349(3) . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.433(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(4) . ?
C45 C49 1.399(4) . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 H48 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
C7 Pt C1 87.65(9) . . ?
C7 Pt N3 90.26(8) . . ?
C1 Pt N3 176.63(8) . . ?
C7 Pt N1 175.76(8) . . ?
C1 Pt N1 88.48(8) . . ?
N3 Pt N1 93.68(7) . . ?
C2 C1 C6 113.6(2) . . ?
C2 C1 Pt 125.53(18) . . ?
C6 C1 Pt 120.87(17) . . ?
F1 C2 C3 116.1(2) . . ?
F1 C2 C1 119.8(2) . . ?
C3 C2 C1 124.1(2) . . ?
F2 C3 C2 121.3(2) . . ?
F2 C3 C4 119.2(2) . . ?
C2 C3 C4 119.6(2) . . ?
F3 C4 C5 120.5(2) . . ?
F3 C4 C3 120.5(2) . . ?
C5 C4 C3 119.1(2) . . ?
F4 C5 C4 119.3(2) . . ?
F4 C5 C6 121.4(2) . . ?
C4 C5 C6 119.3(2) . . ?
F5 C6 C5 115.5(2) . . ?
F5 C6 C1 120.1(2) . . ?
C5 C6 C1 124.4(2) . . ?
C12 C7 C8 113.2(2) . . ?
C12 C7 Pt 124.03(17) . . ?
C8 C7 Pt 122.53(17) . . ?
F6 C8 C9 115.7(2) . . ?
F6 C8 C7 119.9(2) . . ?
C9 C8 C7 124.3(2) . . ?
F7 C9 C10 119.4(2) . . ?
F7 C9 C8 120.7(2) . . ?
C10 C9 C8 119.9(2) . . ?
F8 C10 C11 120.6(2) . . ?
F8 C10 C9 120.8(2) . . ?
C11 C10 C9 118.5(2) . . ?
F9 C11 C10 119.0(2) . . ?
F9 C11 C12 120.9(2) . . ?
C10 C11 C12 120.1(2) . . ?
F10 C12 C11 116.1(2) . . ?
F10 C12 C7 119.9(2) . . ?
C11 C12 C7 124.0(2) . . ?
C13 N1 C19 115.4(2) . . ?
C13 N1 Pt 120.64(16) . . ?
C19 N1 Pt 123.60(15) . . ?
C19 N2 C18 108.1(2) . . ?
C19 N2 H2 119(2) . . ?
C18 N2 H2 133(2) . . ?
N1 C13 C14 123.5(2) . . ?
N1 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 117.8(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C19 117.5(2) . . ?
C15 C16 C17 136.4(2) . . ?
C19 C16 C17 106.1(2) . . ?
C18 C17 C16 106.7(2) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 N2 110.5(2) . . ?
C17 C18 H18 124.8 . . ?
N2 C18 H18 124.8 . . ?
N1 C19 N2 126.2(2) . . ?
N1 C19 C16 125.2(2) . . ?
N2 C19 C16 108.6(2) . . ?
C26 N3 C20 105.19(19) . . ?
C26 N3 Pt 125.06(15) . . ?
C20 N3 Pt 126.78(16) . . ?
C25 N4 C26 115.4(2) . . ?
C21 C20 N3 112.7(2) . . ?
C21 C20 H20 123.6 . . ?
N3 C20 H20 123.6 . . ?
C20 C21 C22 106.3(2) . . ?
C20 C21 H21 126.9 . . ?
C22 C21 H21 126.9 . . ?
C23 C22 C21 137.9(2) . . ?
C23 C22 C26 116.9(2) . . ?
C21 C22 C26 105.2(2) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
N4 C25 C24 123.8(2) . . ?
N4 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N4 C26 N3 124.3(2) . . ?
N4 C26 C22 125.2(2) . . ?
N3 C26 C22 110.5(2) . . ?
C39 N5 C35 111.75(18) . . ?
C39 N5 C31 110.71(17) . . ?
C35 N5 C31 106.03(18) . . ?
C39 N5 C27 106.67(17) . . ?
C35 N5 C27 111.18(17) . . ?
C31 N5 C27 110.56(18) . . ?
C28 C27 N5 115.83(18) . . ?
C28 C27 H27A 108.3 . . ?
N5 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
N5 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 109.51(19) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 112.5(2) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N5 115.85(19) . . ?
C32 C31 H31A 108.3 . . ?
N5 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N5 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 C33 109.7(2) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 111.6(2) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 116.78(19) . . ?
N5 C35 H35A 108.1 . . ?
C36 C35 H35A 108.1 . . ?
N5 C35 H35B 108.1 . . ?
C36 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 C37 109.3(2) . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 112.6(2) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 114.84(19) . . ?
N5 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
N5 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 111.5(2) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 111.8(2) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 N6 C43 107.5(2) . . ?
C49 N6 H6 122.8(17) . . ?
C43 N6 H6 129.2(17) . . ?
C48 N7 C49 114.6(2) . . ?
N6 C43 C44 109.9(2) . . ?
N6 C43 H43 125.0 . . ?
C44 C43 H43 125.0 . . ?
C43 C44 C45 107.1(2) . . ?
C43 C44 H44 126.5 . . ?
C45 C44 H44 126.5 . . ?
C46 C45 C49 117.1(3) . . ?
C46 C45 C44 137.4(3) . . ?
C49 C45 C44 105.5(2) . . ?
C45 C46 C47 118.1(3) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
N7 C48 C47 123.4(3) . . ?
N7 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
N7 C49 N6 123.7(2) . . ?
N7 C49 C45 126.2(2) . . ?
N6 C49 C45 110.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N4 0.82(3) 2.05(3) 2.824(3) 158(3) .
N6 H6 N7 0.99(3) 1.89(3) 2.859(3) 167(2) 3_657

_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.086

#===END

data_complex6.CHCl3
_database_code_depnum_ccdc_archive 'CCDC 717466'
#TrackingRef '3-4-6-9crystaldata.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Bis(tetra-n-butylammonium)-[cis(\m-7-azaindolato-\kN1:N7)(\m-hydroxo)-
tetrakis(pentafluorophenyl)diplatinate(II)].chloroform
;
_chemical_name_common            
;
Bis(tetra-n-butylammonium)-(cis(mu-7-azaindolato-
kappaN1:N7)(mu-hydroxo)-
tetrakis(pentafluorophenyl)diplatinate(ii)).chloroform
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H6 F20 N2 O Pt2, 2(C16 H36 N), C H Cl3'
_chemical_formula_sum            'C64 H79 Cl3 F20 N4 O Pt2'
_chemical_formula_weight         1796.84

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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   Cc
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   11.3030(5)
_cell_length_b                   37.3427(17)
_cell_length_c                   16.9524(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5300(10)
_cell_angle_gamma                90.00
_cell_volume                     6823.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3544
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4645
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_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 Smart CCD area diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38715
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.35
_reflns_number_total             14964
_reflns_number_gt                14488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2008)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (1997). <i>Smart</i> and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2008). <i>DIAMOND</i>. Version3.1f. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic CH, CH~2~ and methyl groups
were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~(CH) and U~iso~(H) = 1.5U~eq~(CH~3~).

The hydrogen atom on OH was found and refined with
U~iso~(H) = 1.5U~eq~(O).

The chloroform crystal solvent is disordered over various positions.
More than two different CHCl3 positions are superimposed in the structure
of 6.CHCl3 to give a variation in occupancies of different chlorine atoms.
Significant residual electron densities in the near vicinity were
added to the chloroform solvent. The disorder of the chloroform solvent
cannot be satisfactorily solved, probably because of high mobility
concomitant with little constraining van der Waals interactions.
Thus, the chloroform atom positions should not be taken for any structure
discussions but are solely meant to include and add the electron densities
in a solvent accessible volume occupied by one highly disordered CHCl3
molecule. In total there is one CHCl3 molecule per asymmetric unit.

The twelve strongest residual electron density peaks in the Fourier map
are within 1.0 \%A of either Pt1 or Pt2.
;

_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^)+(0.0000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_number_reflns         14964
_refine_ls_number_parameters     895
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.008
_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 0.931975(11) 0.807579(3) 0.542525(8) 0.01594(3) Uani 1 1 d . . .
Pt2 Pt 0.934103(10) 0.892155(3) 0.563402(7) 0.01671(4) Uani 1 1 d . . .
O1 O 1.0196(2) 0.85283(7) 0.51299(16) 0.0171(6) Uani 1 1 d D . .
H1 H 0.999(4) 0.8556(11) 0.469(2) 0.026 Uiso 1 1 d D . .
C1 C 0.8186(4) 0.80513(9) 0.4261(3) 0.0200(9) Uani 1 1 d . . .
C2 C 0.6908(4) 0.80699(10) 0.4038(2) 0.0255(8) Uani 1 1 d . . .
C3 C 0.6147(4) 0.80985(12) 0.3225(3) 0.0335(11) Uani 1 1 d . . .
C4 C 0.6652(5) 0.81077(11) 0.2596(3) 0.0361(11) Uani 1 1 d . . .
C5 C 0.7924(4) 0.80819(11) 0.2775(3) 0.0353(10) Uani 1 1 d . . .
C6 C 0.8649(4) 0.80517(10) 0.3585(2) 0.0290(9) Uani 1 1 d . . .
F1 F 0.6329(2) 0.80718(7) 0.46338(15) 0.0419(7) Uani 1 1 d . . .
F2 F 0.4900(2) 0.81217(8) 0.30679(18) 0.0540(8) Uani 1 1 d . . .
F3 F 0.5931(3) 0.81384(7) 0.18042(15) 0.0567(8) Uani 1 1 d . . .
F4 F 0.8445(3) 0.80858(9) 0.21573(16) 0.0678(10) Uani 1 1 d . . .
F5 F 0.9894(2) 0.80225(7) 0.37068(15) 0.0426(7) Uani 1 1 d . . .
C7 C 0.8581(3) 0.76313(9) 0.5713(2) 0.0176(7) Uani 1 1 d . . .
C8 C 0.8641(3) 0.73034(10) 0.5337(2) 0.0200(7) Uani 1 1 d . . .
C9 C 0.8165(3) 0.69902(9) 0.5547(2) 0.0211(8) Uani 1 1 d . . .
C10 C 0.7624(4) 0.69852(10) 0.6170(2) 0.0258(9) Uani 1 1 d . . .
C11 C 0.7568(4) 0.72983(11) 0.6582(2) 0.0307(9) Uani 1 1 d . . .
C12 C 0.8018(4) 0.76122(10) 0.6337(2) 0.0234(8) Uani 1 1 d . . .
F6 F 0.91641(19) 0.72779(6) 0.47179(13) 0.0263(5) Uani 1 1 d . . .
F7 F 0.8241(2) 0.66768(5) 0.51547(13) 0.0286(5) Uani 1 1 d . . .
F9 F 0.7068(3) 0.72982(7) 0.72100(17) 0.0517(8) Uani 1 1 d . . .
F8 F 0.7193(2) 0.66779(6) 0.63919(15) 0.0419(6) Uani 1 1 d . . .
F10 F 0.7906(2) 0.79145(6) 0.67582(15) 0.0344(6) Uani 1 1 d . . .
C20 C 0.8550(3) 0.92906(10) 0.6155(2) 0.0220(8) Uani 1 1 d . . .
C21 C 0.7886(3) 0.92068(10) 0.6696(2) 0.0224(8) Uani 1 1 d . . .
C22 C 0.7269(3) 0.94538(11) 0.7032(2) 0.0263(9) Uani 1 1 d . . .
C23 C 0.7291(4) 0.98112(11) 0.6827(3) 0.0316(10) Uani 1 1 d . . .
C24 C 0.7949(4) 0.99106(10) 0.6299(3) 0.0332(10) Uani 1 1 d . . .
C25 C 0.8546(4) 0.96522(10) 0.5981(2) 0.0268(9) Uani 1 1 d . . .
F11 F 0.7805(2) 0.88588(6) 0.69265(14) 0.0296(5) Uani 1 1 d . . .
F12 F 0.6643(2) 0.93518(7) 0.75603(14) 0.0367(6) Uani 1 1 d . . .
F13 F 0.6682(2) 1.00573(7) 0.71389(17) 0.0473(7) Uani 1 1 d . . .
F14 F 0.7987(3) 1.02600(6) 0.60967(18) 0.0511(7) Uani 1 1 d . . .
F15 F 0.9185(3) 0.97777(5) 0.54703(17) 0.0320(6) Uani 1 1 d . . .
C26 C 0.8186(3) 0.90328(10) 0.4505(2) 0.0198(8) Uani 1 1 d . . .
C27 C 0.8632(3) 0.91164(9) 0.3846(2) 0.0227(8) Uani 1 1 d . . .
C28 C 0.7897(4) 0.91466(10) 0.3042(2) 0.0271(9) Uani 1 1 d . . .
C29 C 0.6633(4) 0.91054(11) 0.2851(3) 0.0321(10) Uani 1 1 d . . .
C30 C 0.6147(4) 0.90292(12) 0.3479(3) 0.0378(11) Uani 1 1 d . . .
C31 C 0.6918(4) 0.89995(11) 0.4284(3) 0.0312(10) Uani 1 1 d . . .
F16 F 0.98696(19) 0.91613(6) 0.39789(13) 0.0304(5) Uani 1 1 d . . .
F17 F 0.8392(2) 0.92234(7) 0.24250(15) 0.0434(7) Uani 1 1 d . . .
F18 F 0.5905(2) 0.91267(7) 0.20624(15) 0.0459(7) Uani 1 1 d . . .
F19 F 0.4908(2) 0.89821(9) 0.3309(2) 0.0719(11) Uani 1 1 d . . .
F20 F 0.6352(2) 0.89212(8) 0.48688(17) 0.0510(8) Uani 1 1 d . . .
N1 N 1.0551(3) 0.81311(9) 0.6619(2) 0.0197(7) Uani 1 1 d . B .
N2 N 1.0625(3) 0.87796(8) 0.67459(19) 0.0193(7) Uani 1 1 d . B .
C13 C 1.1127(3) 0.78443(10) 0.7060(2) 0.0204(8) Uani 1 1 d . B .
H13 H 1.0876 0.7609 0.6865 0.025 Uiso 1 1 calc R . .
C14 C 1.2069(4) 0.78889(12) 0.7785(3) 0.0300(9) Uani 1 1 d . . .
H14 H 1.2412 0.7673 0.8055 0.036 Uiso 1 1 calc R A 1
C15A C 1.2569(7) 0.81829(19) 0.8164(4) 0.0176(14) Uani 0.55 1 d P B 1
H15A H 1.3245 0.8184 0.8659 0.021 Uiso 0.55 1 calc PR B 1
C16A C 1.2008(10) 0.8494(2) 0.7765(7) 0.0144(19) Uani 0.55 1 d P B 1
C15B C 1.2606(10) 0.8591(3) 0.8226(6) 0.033(2) Uani 0.45 1 d P B 2
H15B H 1.3280 0.8552 0.8712 0.040 Uiso 0.45 1 calc PR B 2
C16B C 1.1989(12) 0.8328(4) 0.7752(9) 0.025(3) Uani 0.45 1 d P B 2
C17 C 1.2207(4) 0.88960(12) 0.7965(3) 0.0332(12) Uani 1 1 d . . .
H17 H 1.2776 0.9017 0.8414 0.040 Uiso 1 1 calc R B 1
C18 C 1.1295(4) 0.90234(10) 0.7285(2) 0.0222(8) Uani 1 1 d . B .
H18 H 1.1145 0.9273 0.7200 0.027 Uiso 1 1 calc R . .
C19 C 1.1017(3) 0.84430(9) 0.7006(2) 0.0197(8) Uani 1 1 d . . .
N3 N 0.4786(3) 0.59180(8) 0.46768(18) 0.0205(6) Uani 1 1 d . . .
C32 C 0.4441(3) 0.55491(9) 0.4303(2) 0.0238(8) Uani 1 1 d . . .
H32A H 0.3568 0.5556 0.3946 0.029 Uiso 1 1 calc R . .
H32B H 0.4485 0.5378 0.4757 0.029 Uiso 1 1 calc R . .
C33 C 0.5247(4) 0.54059(10) 0.3791(3) 0.0285(9) Uani 1 1 d . . .
H33A H 0.5082 0.5545 0.3272 0.034 Uiso 1 1 calc R . .
H33B H 0.6135 0.5435 0.4106 0.034 Uiso 1 1 calc R . .
C34 C 0.4966(4) 0.50109(10) 0.3586(3) 0.0300(9) Uani 1 1 d . . .
H34A H 0.4072 0.4981 0.3290 0.036 Uiso 1 1 calc R . .
H34B H 0.5159 0.4871 0.4105 0.036 Uiso 1 1 calc R . .
C35 C 0.5734(4) 0.48683(12) 0.3046(3) 0.0390(11) Uani 1 1 d . . .
H35A H 0.5555 0.4613 0.2933 0.059 Uiso 1 1 calc R . .
H35B H 0.6619 0.4899 0.3338 0.059 Uiso 1 1 calc R . .
H35C H 0.5519 0.5001 0.2523 0.059 Uiso 1 1 calc R . .
C36 C 0.4599(4) 0.61954(10) 0.3986(2) 0.0225(8) Uani 1 1 d . . .
H36A H 0.5114 0.6126 0.3631 0.027 Uiso 1 1 calc R . .
H36B H 0.3721 0.6188 0.3640 0.027 Uiso 1 1 calc R . .
C37 C 0.4920(4) 0.65772(9) 0.4277(2) 0.0238(8) Uani 1 1 d . . .
H37A H 0.4549 0.6634 0.4722 0.029 Uiso 1 1 calc R . .
H37B H 0.5831 0.6603 0.4506 0.029 Uiso 1 1 calc R . .
C38 C 0.4433(4) 0.68358(10) 0.3564(2) 0.0267(9) Uani 1 1 d . . .
H38A H 0.3519 0.6814 0.3350 0.032 Uiso 1 1 calc R . .
H38B H 0.4776 0.6770 0.3111 0.032 Uiso 1 1 calc R . .
C39 C 0.4775(4) 0.72227(10) 0.3817(3) 0.0353(10) Uani 1 1 d . . .
H39A H 0.4428 0.7380 0.3342 0.053 Uiso 1 1 calc R . .
H39B H 0.5680 0.7247 0.4007 0.053 Uiso 1 1 calc R . .
H39C H 0.4438 0.7289 0.4266 0.053 Uiso 1 1 calc R . .
C40 C 0.3965(3) 0.59989(10) 0.5226(2) 0.0224(8) Uani 1 1 d . . .
H40A H 0.4009 0.5792 0.5599 0.027 Uiso 1 1 calc R . .
H40B H 0.4318 0.6208 0.5577 0.027 Uiso 1 1 calc R . .
C41 C 0.2610(3) 0.60757(10) 0.4782(2) 0.0250(8) Uani 1 1 d . . .
H41A H 0.2262 0.5884 0.4376 0.030 Uiso 1 1 calc R . .
H41B H 0.2534 0.6305 0.4479 0.030 Uiso 1 1 calc R . .
C42 C 0.1888(4) 0.60963(11) 0.5411(3) 0.0318(9) Uani 1 1 d . . .
H42A H 0.1927 0.5861 0.5686 0.038 Uiso 1 1 calc R . .
H42B H 0.2286 0.6275 0.5840 0.038 Uiso 1 1 calc R . .
C43 C 0.0538(4) 0.61989(13) 0.5016(3) 0.0433(12) Uani 1 1 d . . .
H43A H 0.0116 0.6210 0.5442 0.065 Uiso 1 1 calc R . .
H43B H 0.0133 0.6019 0.4601 0.065 Uiso 1 1 calc R . .
H43C H 0.0494 0.6433 0.4749 0.065 Uiso 1 1 calc R . .
C44 C 0.6136(3) 0.59289(10) 0.5213(2) 0.0241(8) Uani 1 1 d . . .
H44A H 0.6669 0.5916 0.4846 0.029 Uiso 1 1 calc R . .
H44B H 0.6291 0.6164 0.5498 0.029 Uiso 1 1 calc R . .
C45 C 0.6536(4) 0.56374(10) 0.5859(2) 0.0294(9) Uani 1 1 d . . .
H45A H 0.6409 0.5400 0.5586 0.035 Uiso 1 1 calc R . .
H45B H 0.6024 0.5648 0.6240 0.035 Uiso 1 1 calc R . .
C46 C 0.7905(4) 0.56836(12) 0.6349(3) 0.0365(10) Uani 1 1 d . . .
H46A H 0.8414 0.5668 0.5966 0.044 Uiso 1 1 calc R . .
H46B H 0.8031 0.5924 0.6607 0.044 Uiso 1 1 calc R . .
C47 C 0.8333(5) 0.54032(13) 0.7012(3) 0.0483(13) Uani 1 1 d . . .
H47A H 0.9221 0.5434 0.7294 0.072 Uiso 1 1 calc R . .
H47B H 0.8187 0.5165 0.6761 0.072 Uiso 1 1 calc R . .
H47C H 0.7869 0.5428 0.7413 0.072 Uiso 1 1 calc R . .
N4 N 0.3710(3) 0.84191(8) 0.55469(18) 0.0189(6) Uani 1 1 d . . .
C48 C 0.2852(3) 0.81143(9) 0.5619(2) 0.0195(7) Uani 1 1 d . . .
H48A H 0.1988 0.8185 0.5325 0.023 Uiso 1 1 calc R . .
H48B H 0.2915 0.8083 0.6210 0.023 Uiso 1 1 calc R . .
C49 C 0.3107(3) 0.77530(9) 0.5277(2) 0.0226(8) Uani 1 1 d . . .
H49A H 0.2889 0.7765 0.4667 0.027 Uiso 1 1 calc R . .
H49B H 0.4000 0.7694 0.5500 0.027 Uiso 1 1 calc R . .
C50 C 0.2338(3) 0.74643(10) 0.5525(2) 0.0259(8) Uani 1 1 d . . .
H50A H 0.2476 0.7476 0.6129 0.031 Uiso 1 1 calc R . .
H50B H 0.1447 0.7511 0.5246 0.031 Uiso 1 1 calc R . .
C51 C 0.2663(4) 0.70917(10) 0.5298(3) 0.0324(9) Uani 1 1 d . . .
H51A H 0.2114 0.6916 0.5438 0.049 Uiso 1 1 calc R . .
H51B H 0.3527 0.7037 0.5607 0.049 Uiso 1 1 calc R . .
H51C H 0.2558 0.7081 0.4703 0.049 Uiso 1 1 calc R . .
C52 C 0.3249(3) 0.87481(9) 0.5895(2) 0.0193(7) Uani 1 1 d . . .
H52A H 0.2376 0.8793 0.5566 0.023 Uiso 1 1 calc R . .
H52B H 0.3260 0.8696 0.6469 0.023 Uiso 1 1 calc R . .
C53 C 0.3997(4) 0.90869(11) 0.5896(3) 0.0307(9) Uani 1 1 d . . .
H53A H 0.4019 0.9137 0.5327 0.037 Uiso 1 1 calc R . .
H53B H 0.4860 0.9051 0.6252 0.037 Uiso 1 1 calc R . .
C54 C 0.3428(4) 0.94047(10) 0.6214(3) 0.0302(9) Uani 1 1 d . . .
H54A H 0.3303 0.9339 0.6749 0.036 Uiso 1 1 calc R . .
H54B H 0.4017 0.9608 0.6315 0.036 Uiso 1 1 calc R . .
C55 C 0.2198(4) 0.95244(12) 0.5622(3) 0.0437(11) Uani 1 1 d . . .
H55A H 0.1955 0.9753 0.5810 0.066 Uiso 1 1 calc R . .
H55B H 0.1563 0.9344 0.5607 0.066 Uiso 1 1 calc R . .
H55C H 0.2282 0.9553 0.5067 0.066 Uiso 1 1 calc R . .
C56 C 0.3635(3) 0.84772(10) 0.4644(2) 0.0213(8) Uani 1 1 d . . .
H56A H 0.4222 0.8670 0.4615 0.026 Uiso 1 1 calc R . .
H56B H 0.3911 0.8255 0.4432 0.026 Uiso 1 1 calc R . .
C57 C 0.2360(4) 0.85754(11) 0.4081(2) 0.0290(9) Uani 1 1 d . . .
H57A H 0.1760 0.8392 0.4139 0.035 Uiso 1 1 calc R . .
H57B H 0.2110 0.8807 0.4266 0.035 Uiso 1 1 calc R . .
C58 C 0.2285(4) 0.86049(15) 0.3203(3) 0.0448(13) Uani 1 1 d . . .
H58A H 0.2536 0.8373 0.3021 0.054 Uiso 1 1 calc R . .
H58B H 0.2894 0.8787 0.3149 0.054 Uiso 1 1 calc R . .
C59 C 0.1042(4) 0.87035(11) 0.2632(2) 0.0294(9) Uani 1 1 d . . .
H59A H 0.1079 0.8709 0.2062 0.044 Uiso 1 1 calc R . .
H59B H 0.0803 0.8940 0.2782 0.044 Uiso 1 1 calc R . .
H59C H 0.0427 0.8526 0.2678 0.044 Uiso 1 1 calc R . .
C60 C 0.5063(3) 0.83414(11) 0.6018(2) 0.0214(8) Uani 1 1 d . . .
H60A H 0.5314 0.8123 0.5779 0.026 Uiso 1 1 calc R . .
H60B H 0.5573 0.8541 0.5914 0.026 Uiso 1 1 calc R . .
C61 C 0.5390(4) 0.82891(11) 0.6951(2) 0.0301(9) Uani 1 1 d . . .
H61A H 0.6292 0.8331 0.7191 0.036 Uiso 1 1 calc R . .
H61B H 0.4959 0.8478 0.7169 0.036 Uiso 1 1 calc R . .
C62 C 0.5093(4) 0.79329(15) 0.7270(3) 0.0539(15) Uani 1 1 d . . .
H62A H 0.5314 0.7738 0.6945 0.065 Uiso 1 1 calc R . .
H62B H 0.4189 0.7919 0.7189 0.065 Uiso 1 1 calc R . .
C63 C 0.5785(5) 0.78792(16) 0.8177(3) 0.0545(15) Uani 1 1 d . . .
H63A H 0.5512 0.7656 0.8370 0.082 Uiso 1 1 calc R . .
H63B H 0.5612 0.8080 0.8498 0.082 Uiso 1 1 calc R . .
H63C H 0.6678 0.7867 0.8252 0.082 Uiso 1 1 calc R . .
C72 C 0.5097(9) 1.0059(3) 0.4223(7) 0.141(4) Uani 1 1 d . C 1
H72 H 0.4664 0.9825 0.4061 0.169 Uiso 1 1 calc R C 1
Cl1 Cl 0.65458(19) 0.99890(5) 0.41320(13) 0.0646(5) Uani 0.74 1 d P C 1
Cl2 Cl 0.4312(2) 1.03493(5) 0.34437(12) 0.0668(6) Uani 0.71 1 d P C 1
Cl3 Cl 0.4847(4) 1.01610(12) 0.5152(3) 0.0630(11) Uiso 0.40 1 d P C 1
Cl4 Cl 0.4253(10) 0.9621(3) 0.4066(7) 0.065(3) Uiso 0.14 1 d P D 2
Cl5 Cl 0.4691(5) 1.00074(19) 0.4989(4) 0.0491(14) Uiso 0.24 1 d P D 2
Cl6 Cl 0.5219(7) 0.96754(19) 0.4544(5) 0.0762(19) Uiso 0.26 1 d P D 2
Cl7 Cl 0.4723(13) 0.9764(4) 0.4696(9) 0.049(3) Uiso 0.10 1 d P D 2
Cl8 Cl 0.3973(8) 1.0271(2) 0.4850(5) 0.088(2) Uiso 0.24 1 d P D 2
Cl9 Cl 0.5280(9) 1.0291(3) 0.3629(6) 0.057(2) Uiso 0.16 1 d P E 2

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 0.01577(6) 0.01654(6) 0.01638(7) 0.00108(5) 0.00616(6) 0.00153(6)
Pt2 0.01636(6) 0.01625(6) 0.01815(8) -0.00045(6) 0.00615(6) -0.00195(7)
O1 0.0175(13) 0.0222(14) 0.0125(13) 0.0048(12) 0.0058(11) 0.0035(10)
C1 0.025(2) 0.0134(18) 0.020(2) 0.0018(14) 0.0050(17) 0.0015(15)
C2 0.029(2) 0.025(2) 0.023(2) -0.0023(16) 0.0095(17) 0.0063(17)
C3 0.030(3) 0.028(2) 0.034(3) -0.0019(19) -0.003(2) 0.0088(19)
C4 0.051(3) 0.025(2) 0.019(2) 0.0004(16) -0.009(2) -0.0036(19)
C5 0.050(3) 0.035(2) 0.021(2) -0.0057(18) 0.0108(19) -0.020(2)
C6 0.037(2) 0.027(2) 0.025(2) -0.0077(17) 0.0130(18) -0.0122(18)
F1 0.0203(12) 0.074(2) 0.0317(14) -0.0116(13) 0.0087(10) 0.0089(12)
F2 0.0317(15) 0.069(2) 0.0472(17) -0.0134(14) -0.0099(12) 0.0207(13)
F3 0.076(2) 0.0500(17) 0.0233(13) 0.0043(12) -0.0160(13) -0.0138(15)
F4 0.082(2) 0.105(3) 0.0194(14) -0.0150(15) 0.0190(15) -0.0534(19)
F5 0.0328(14) 0.0666(18) 0.0354(14) -0.0222(13) 0.0209(11) -0.0236(12)
C7 0.0183(18) 0.0187(18) 0.0149(17) 0.0008(14) 0.0038(14) -0.0013(14)
C8 0.0238(19) 0.0228(19) 0.0151(17) -0.0007(15) 0.0085(15) -0.0025(15)
C9 0.0235(19) 0.0153(17) 0.024(2) -0.0030(15) 0.0064(16) -0.0017(15)
C10 0.033(2) 0.0204(19) 0.024(2) 0.0036(16) 0.0090(18) -0.0095(16)
C11 0.042(2) 0.032(2) 0.025(2) -0.0031(17) 0.0200(19) -0.0086(19)
C12 0.029(2) 0.0162(18) 0.028(2) -0.0023(16) 0.0126(17) 0.0022(16)
F6 0.0313(12) 0.0254(11) 0.0279(12) -0.0088(9) 0.0176(10) -0.0041(9)
F7 0.0378(13) 0.0177(11) 0.0315(12) -0.0054(9) 0.0121(10) -0.0011(10)
F9 0.087(2) 0.0400(15) 0.0501(17) -0.0134(13) 0.0540(16) -0.0233(14)
F8 0.0693(18) 0.0273(13) 0.0364(14) -0.0015(11) 0.0270(13) -0.0191(12)
F10 0.0445(15) 0.0263(12) 0.0421(14) -0.0093(11) 0.0276(12) -0.0041(11)
C20 0.0181(18) 0.024(2) 0.023(2) -0.0040(16) 0.0054(15) -0.0022(15)
C21 0.0214(19) 0.0213(19) 0.0232(19) -0.0012(15) 0.0046(15) -0.0028(15)
C22 0.0194(19) 0.042(2) 0.0185(19) -0.0069(17) 0.0068(15) -0.0034(17)
C23 0.030(2) 0.028(2) 0.037(2) -0.0095(18) 0.0103(19) 0.0081(18)
C24 0.037(2) 0.018(2) 0.045(3) 0.0006(19) 0.012(2) 0.0013(18)
C25 0.026(2) 0.025(2) 0.032(2) -0.0017(17) 0.0127(17) -0.0007(16)
F11 0.0385(14) 0.0244(12) 0.0322(13) 0.0013(10) 0.0201(11) -0.0024(10)
F12 0.0338(13) 0.0512(16) 0.0311(13) -0.0064(12) 0.0186(11) 0.0013(11)
F13 0.0518(17) 0.0407(15) 0.0558(18) -0.0120(13) 0.0257(14) 0.0176(13)
F14 0.0660(19) 0.0203(13) 0.074(2) 0.0053(13) 0.0323(16) 0.0094(13)
F15 0.0368(15) 0.0217(10) 0.0452(16) 0.0063(12) 0.0238(13) -0.0011(12)
C26 0.0188(19) 0.0164(18) 0.020(2) -0.0005(17) -0.0008(16) 0.0001(16)
C27 0.0230(19) 0.0170(18) 0.029(2) 0.0004(16) 0.0092(16) 0.0024(15)
C28 0.033(2) 0.024(2) 0.023(2) 0.0009(16) 0.0055(17) 0.0049(17)
C29 0.039(3) 0.022(2) 0.026(2) 0.0039(18) -0.0049(19) -0.0050(18)
C30 0.018(2) 0.042(3) 0.043(3) 0.018(2) -0.0064(19) -0.0104(19)
C31 0.027(2) 0.032(2) 0.036(2) 0.0115(19) 0.0113(19) -0.0057(18)
F16 0.0242(12) 0.0431(14) 0.0266(12) 0.0075(10) 0.0115(10) 0.0075(10)
F17 0.0440(16) 0.0647(19) 0.0225(13) 0.0095(12) 0.0114(12) 0.0137(13)
F18 0.0443(16) 0.0495(16) 0.0294(14) 0.0091(12) -0.0108(12) -0.0026(13)
F19 0.0227(14) 0.109(3) 0.068(2) 0.0490(19) -0.0111(13) -0.0246(15)
F20 0.0201(13) 0.083(2) 0.0469(17) 0.0333(15) 0.0057(12) -0.0098(12)
N1 0.0216(18) 0.0219(17) 0.0180(18) -0.0002(13) 0.0094(14) 0.0025(14)
N2 0.0224(16) 0.0200(17) 0.0172(16) -0.0045(14) 0.0086(13) -0.0041(14)
C13 0.0236(19) 0.0186(18) 0.0216(19) 0.0003(15) 0.0104(15) 0.0009(15)
C14 0.023(2) 0.043(3) 0.025(2) -0.0003(19) 0.0096(17) -0.0030(18)
C15A 0.017(3) 0.023(4) 0.012(3) 0.006(3) 0.004(3) 0.006(3)
C16A 0.018(4) 0.009(4) 0.018(4) -0.005(4) 0.008(4) -0.005(4)
C15B 0.032(5) 0.048(7) 0.017(5) -0.003(5) 0.004(4) -0.002(5)
C16B 0.015(5) 0.034(7) 0.029(6) -0.006(8) 0.012(5) -0.014(7)
C17 0.022(2) 0.049(3) 0.026(2) 0.004(2) 0.0041(19) 0.0045(19)
C18 0.030(2) 0.0161(18) 0.0218(19) 0.0004(15) 0.0100(17) -0.0014(16)
C19 0.0182(18) 0.0238(19) 0.0207(19) 0.0035(15) 0.0115(15) 0.0007(14)
N3 0.0221(16) 0.0222(16) 0.0179(15) -0.0024(13) 0.0071(12) -0.0007(13)
C32 0.028(2) 0.0182(18) 0.024(2) -0.0009(15) 0.0067(16) -0.0044(15)
C33 0.034(2) 0.022(2) 0.032(2) -0.0050(17) 0.0121(18) -0.0016(17)
C34 0.038(2) 0.019(2) 0.032(2) -0.0018(17) 0.0091(19) 0.0040(17)
C35 0.048(3) 0.030(2) 0.041(3) -0.007(2) 0.018(2) 0.000(2)
C36 0.027(2) 0.0205(18) 0.0215(19) 0.0016(15) 0.0094(16) 0.0011(16)
C37 0.027(2) 0.0185(18) 0.028(2) -0.0007(16) 0.0103(17) 0.0004(15)
C38 0.027(2) 0.026(2) 0.030(2) 0.0053(17) 0.0118(17) 0.0067(16)
C39 0.046(3) 0.024(2) 0.044(3) 0.0006(19) 0.025(2) 0.0027(19)
C40 0.026(2) 0.0226(18) 0.0206(19) 0.0015(15) 0.0100(16) 0.0013(15)
C41 0.024(2) 0.025(2) 0.026(2) 0.0027(16) 0.0067(16) 0.0033(15)
C42 0.031(2) 0.027(2) 0.042(3) 0.0026(18) 0.017(2) 0.0046(18)
C43 0.033(3) 0.040(3) 0.063(4) 0.002(3) 0.023(2) 0.006(2)
C44 0.0218(19) 0.0223(19) 0.029(2) -0.0052(17) 0.0082(16) -0.0031(16)
C45 0.033(2) 0.023(2) 0.029(2) -0.0001(17) 0.0051(18) 0.0023(17)
C46 0.024(2) 0.046(3) 0.036(2) 0.003(2) 0.0030(18) 0.0075(19)
C47 0.044(3) 0.036(3) 0.057(3) -0.004(2) 0.004(2) 0.005(2)
N4 0.0164(15) 0.0238(16) 0.0174(15) -0.0020(13) 0.0064(12) -0.0006(12)
C48 0.0157(17) 0.0211(18) 0.0219(19) 0.0038(15) 0.0059(14) -0.0035(14)
C49 0.0229(19) 0.025(2) 0.0194(18) -0.0024(15) 0.0059(15) 0.0005(16)
C50 0.025(2) 0.024(2) 0.030(2) -0.0002(16) 0.0090(17) -0.0010(16)
C51 0.051(3) 0.021(2) 0.026(2) -0.0032(17) 0.0134(19) -0.0031(19)
C52 0.0177(18) 0.0193(18) 0.0200(18) -0.0002(15) 0.0042(14) 0.0019(14)
C53 0.021(2) 0.032(2) 0.036(2) -0.0008(19) 0.0034(18) -0.0064(17)
C54 0.034(2) 0.0175(19) 0.040(3) -0.0065(18) 0.0118(19) -0.0057(17)
C55 0.035(2) 0.029(2) 0.063(3) 0.001(2) 0.009(2) 0.001(2)
C56 0.0193(19) 0.028(2) 0.0190(19) 0.0025(15) 0.0086(15) 0.0002(15)
C57 0.021(2) 0.042(2) 0.026(2) 0.0070(18) 0.0089(17) 0.0041(17)
C58 0.028(2) 0.083(4) 0.023(2) 0.003(2) 0.008(2) 0.014(2)
C59 0.029(2) 0.037(2) 0.023(2) 0.0005(18) 0.0076(17) 0.0043(18)
C60 0.0140(18) 0.029(2) 0.0216(19) -0.0018(16) 0.0060(15) -0.0013(16)
C61 0.020(2) 0.045(3) 0.025(2) 0.0018(19) 0.0065(16) 0.0053(18)
C62 0.033(3) 0.082(4) 0.037(3) 0.028(3) -0.004(2) -0.015(3)
C63 0.038(3) 0.088(4) 0.035(3) 0.026(3) 0.008(2) -0.007(3)
C72 0.129(8) 0.142(8) 0.165(10) 0.091(8) 0.063(7) 0.023(6)
Cl1 0.0678(13) 0.0604(12) 0.0666(13) 0.0043(10) 0.0215(10) 0.0008(10)
Cl2 0.0917(17) 0.0509(11) 0.0484(11) 0.0097(9) 0.0069(11) 0.0080(11)

_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 1.984(4) . ?
Pt1 C1 2.005(4) . ?
Pt1 N1 2.092(4) . ?
Pt1 O1 2.094(3) . ?
Pt1 Pt2 3.1773(2) . ?
Pt2 C20 1.989(4) . ?
Pt2 C26 2.009(4) . ?
Pt2 N2 2.072(3) . ?
Pt2 O1 2.078(3) . ?
O1 H1 0.72(3) . ?
C1 C2 1.380(6) . ?
C1 C6 1.397(6) . ?
C2 F1 1.360(5) . ?
C2 C3 1.392(6) . ?
C3 C4 1.352(7) . ?
C3 F2 1.356(5) . ?
C4 F3 1.349(5) . ?
C4 C5 1.380(7) . ?
C5 F4 1.347(5) . ?
C5 C6 1.375(6) . ?
C6 F5 1.363(5) . ?
C7 C12 1.391(5) . ?
C7 C8 1.392(5) . ?
C8 F6 1.353(4) . ?
C8 C9 1.379(5) . ?
C9 F7 1.361(4) . ?
C9 C10 1.371(5) . ?
C10 F8 1.344(4) . ?
C10 C11 1.373(5) . ?
C11 F9 1.346(4) . ?
C11 C12 1.390(5) . ?
C12 F10 1.362(4) . ?
C20 C25 1.382(5) . ?
C20 C21 1.384(5) . ?
C21 F11 1.368(4) . ?
C21 C22 1.379(5) . ?
C22 F12 1.353(4) . ?
C22 C23 1.381(6) . ?
C23 F13 1.348(4) . ?
C23 C24 1.376(6) . ?
C24 F14 1.353(4) . ?
C24 C25 1.378(5) . ?
C25 F15 1.366(4) . ?
C26 C31 1.373(5) . ?
C26 C27 1.393(5) . ?
C27 F16 1.359(4) . ?
C27 C28 1.370(5) . ?
C28 F17 1.357(5) . ?
C28 C29 1.375(6) . ?
C29 F18 1.344(5) . ?
C29 C30 1.368(6) . ?
C30 F19 1.354(5) . ?
C30 C31 1.386(6) . ?
C31 F20 1.363(5) . ?
N1 C13 1.356(5) . ?
N1 C19 1.363(5) . ?
N2 C18 1.350(5) . ?
N2 C19 1.361(5) . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15A 1.311(8) . ?
C14 C16B 1.641(15) . ?
C14 H14 0.9500 . ?
C15A C16A 1.397(11) . ?
C15A H15A 0.9500 . ?
C16A C19 1.442(12) . ?
C16A C17 1.540(10) . ?
C15B C17 1.257(11) . ?
C15B C16B 1.326(15) . ?
C15B H15B 0.9500 . ?
C16B C19 1.469(16) . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N3 C32 1.517(4) . ?
N3 C44 1.524(5) . ?
N3 C40 1.529(4) . ?
N3 C36 1.530(5) . ?
C32 C33 1.533(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.535(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.516(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.517(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.527(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.519(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.514(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.529(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.506(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N4 C52 1.521(4) . ?
N4 C56 1.523(5) . ?
N4 C48 1.524(4) . ?
N4 C60 1.525(4) . ?
C48 C49 1.529(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.521(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.517(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.521(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.515(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.514(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.469(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.493(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.524(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.511(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.515(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C72 Cl1 1.711(9) . ?
C72 Cl3 1.724(12) . ?
C72 Cl2 1.731(9) . ?
C72 H72 1.0000 . ?
Cl4 Cl6 1.164(12) . ?
Cl4 Cl7 1.167(17) . ?
Cl4 Cl5 2.075(13) . ?
Cl5 Cl7 1.043(14) . ?
Cl5 Cl8 1.252(10) . ?
Cl5 Cl6 1.654(10) . ?
Cl6 Cl7 0.759(14) . ?
Cl7 Cl8 2.124(17) . ?

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 90.69(15) . . ?
C7 Pt1 N1 92.97(13) . . ?
C1 Pt1 N1 176.34(15) . . ?
C7 Pt1 O1 176.65(13) . . ?
C1 Pt1 O1 90.55(13) . . ?
N1 Pt1 O1 85.80(12) . . ?
C7 Pt1 Pt2 142.55(10) . . ?
C1 Pt1 Pt2 97.82(10) . . ?
N1 Pt1 Pt2 79.26(9) . . ?
O1 Pt1 Pt2 40.21(7) . . ?
C20 Pt2 C26 91.70(16) . . ?
C20 Pt2 N2 93.35(14) . . ?
C26 Pt2 N2 174.85(15) . . ?
C20 Pt2 O1 178.01(14) . . ?
C26 Pt2 O1 90.22(13) . . ?
N2 Pt2 O1 84.74(11) . . ?
C20 Pt2 Pt1 138.49(11) . . ?
C26 Pt2 Pt1 96.81(11) . . ?
N2 Pt2 Pt1 80.02(8) . . ?
O1 Pt2 Pt1 40.59(7) . . ?
Pt2 O1 Pt1 99.19(11) . . ?
Pt2 O1 H1 106(4) . . ?
Pt1 O1 H1 110(4) . . ?
C2 C1 C6 113.2(4) . . ?
C2 C1 Pt1 125.0(3) . . ?
C6 C1 Pt1 121.4(3) . . ?
F1 C2 C1 119.6(4) . . ?
F1 C2 C3 116.3(4) . . ?
C1 C2 C3 124.0(4) . . ?
C4 C3 F2 120.3(4) . . ?
C4 C3 C2 120.0(4) . . ?
F2 C3 C2 119.7(4) . . ?
F3 C4 C3 120.9(5) . . ?
F3 C4 C5 120.1(4) . . ?
C3 C4 C5 118.9(4) . . ?
F4 C5 C6 120.5(4) . . ?
F4 C5 C4 119.9(4) . . ?
C6 C5 C4 119.5(4) . . ?
F5 C6 C5 115.8(4) . . ?
F5 C6 C1 120.0(4) . . ?
C5 C6 C1 124.2(4) . . ?
C12 C7 C8 113.6(3) . . ?
C12 C7 Pt1 123.6(3) . . ?
C8 C7 Pt1 122.7(3) . . ?
F6 C8 C9 115.9(3) . . ?
F6 C8 C7 120.7(3) . . ?
C9 C8 C7 123.4(3) . . ?
F7 C9 C10 118.2(3) . . ?
F7 C9 C8 121.1(3) . . ?
C10 C9 C8 120.7(3) . . ?
F8 C10 C9 120.7(3) . . ?
F8 C10 C11 120.6(4) . . ?
C9 C10 C11 118.7(3) . . ?
F9 C11 C10 119.8(3) . . ?
F9 C11 C12 121.0(4) . . ?
C10 C11 C12 119.2(4) . . ?
F10 C12 C11 116.2(3) . . ?
F10 C12 C7 119.5(3) . . ?
C11 C12 C7 124.3(3) . . ?
C25 C20 C21 113.3(3) . . ?
C25 C20 Pt2 123.7(3) . . ?
C21 C20 Pt2 122.9(3) . . ?
F11 C21 C22 115.6(3) . . ?
F11 C21 C20 120.0(3) . . ?
C22 C21 C20 124.4(4) . . ?
F12 C22 C21 121.0(4) . . ?
F12 C22 C23 119.4(3) . . ?
C21 C22 C23 119.5(4) . . ?
F13 C23 C24 120.7(4) . . ?
F13 C23 C22 120.7(4) . . ?
C24 C23 C22 118.6(4) . . ?
F14 C24 C23 119.4(4) . . ?
F14 C24 C25 121.3(4) . . ?
C23 C24 C25 119.4(4) . . ?
F15 C25 C24 115.0(3) . . ?
F15 C25 C20 120.2(3) . . ?
C24 C25 C20 124.8(4) . . ?
C31 C26 C27 113.7(4) . . ?
C31 C26 Pt2 124.5(3) . . ?
C27 C26 Pt2 121.5(3) . . ?
F16 C27 C28 116.1(3) . . ?
F16 C27 C26 119.9(3) . . ?
C28 C27 C26 124.0(4) . . ?
F17 C28 C27 121.1(4) . . ?
F17 C28 C29 118.8(4) . . ?
C27 C28 C29 120.1(4) . . ?
F18 C29 C30 121.1(4) . . ?
F18 C29 C28 120.7(4) . . ?
C30 C29 C28 118.1(4) . . ?
F19 C30 C29 119.6(4) . . ?
F19 C30 C31 120.2(4) . . ?
C29 C30 C31 120.2(4) . . ?
F20 C31 C26 120.1(4) . . ?
F20 C31 C30 116.1(4) . . ?
C26 C31 C30 123.8(4) . . ?
C13 N1 C19 111.0(3) . . ?
C13 N1 Pt1 121.7(3) . . ?
C19 N1 Pt1 126.7(3) . . ?
C18 N2 C19 110.0(3) . . ?
C18 N2 Pt2 122.7(3) . . ?
C19 N2 Pt2 127.0(2) . . ?
N1 C13 C14 120.8(4) . . ?
N1 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15A C14 C13 130.1(5) . . ?
C15A C14 C16B 36.1(6) . . ?
C13 C14 C16B 94.0(6) . . ?
C15A C14 H14 115.0 . . ?
C13 C14 H14 115.0 . . ?
C16B C14 H14 150.9 . . ?
C14 C15A C16A 113.2(7) . . ?
C14 C15A H15A 123.4 . . ?
C16A C15A H15A 123.4 . . ?
C15A C16A C19 116.1(7) . . ?
C15A C16A C17 133.6(8) . . ?
C19 C16A C17 110.4(7) . . ?
C17 C15B C16B 113.1(12) . . ?
C17 C15B H15B 123.5 . . ?
C16B C15B H15B 123.5 . . ?
C15B C16B C19 115.1(12) . . ?
C15B C16B C14 134.9(12) . . ?
C19 C16B C14 110.0(8) . . ?
C15B C17 C18 134.9(7) . . ?
C15B C17 C16A 37.4(7) . . ?
C18 C17 C16A 97.4(5) . . ?
C15B C17 H17 93.8 . . ?
C18 C17 H17 131.3 . . ?
C16A C17 H17 131.3 . . ?
N2 C18 C17 117.3(4) . . ?
N2 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
N2 C19 N1 126.3(4) . . ?
N2 C19 C16A 104.9(4) . . ?
N1 C19 C16A 128.8(5) . . ?
N2 C19 C16B 129.5(6) . . ?
N1 C19 C16B 104.1(6) . . ?
C16A C19 C16B 24.7(4) . . ?
C32 N3 C44 111.0(3) . . ?
C32 N3 C40 107.9(3) . . ?
C44 N3 C40 108.2(3) . . ?
C32 N3 C36 109.7(3) . . ?
C44 N3 C36 108.7(3) . . ?
C40 N3 C36 111.3(3) . . ?
N3 C32 C33 115.6(3) . . ?
N3 C32 H32A 108.4 . . ?
C33 C32 H32A 108.4 . . ?
N3 C32 H32B 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 110.3(3) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 110.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N3 115.0(3) . . ?
C37 C36 H36A 108.5 . . ?
N3 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
N3 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 110.2(3) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 112.2(3) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N3 116.2(3) . . ?
C41 C40 H40A 108.2 . . ?
N3 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
N3 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
C40 C41 C42 109.6(3) . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 112.4(4) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N3 116.1(3) . . ?
C45 C44 H44A 108.3 . . ?
N3 C44 H44A 108.3 . . ?
C45 C44 H44B 108.3 . . ?
N3 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C44 C45 C46 110.2(3) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 111.8(4) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 N4 C56 110.6(3) . . ?
C52 N4 C48 105.7(3) . . ?
C56 N4 C48 110.0(3) . . ?
C52 N4 C60 111.0(3) . . ?
C56 N4 C60 107.3(3) . . ?
C48 N4 C60 112.2(3) . . ?
N4 C48 C49 115.6(3) . . ?
N4 C48 H48A 108.4 . . ?
C49 C48 H48A 108.4 . . ?
N4 C48 H48B 108.4 . . ?
C49 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 C48 109.4(3) . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 112.2(3) . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N4 114.6(3) . . ?
C53 C52 H52A 108.6 . . ?
N4 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
N4 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 110.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 113.3(4) . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N4 115.0(3) . . ?
C57 C56 H56A 108.5 . . ?
N4 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
N4 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C58 C57 C56 114.2(3) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 115.6(4) . . ?
C57 C58 H58A 108.4 . . ?
C59 C58 H58A 108.4 . . ?
C57 C58 H58B 108.4 . . ?
C59 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N4 117.3(3) . . ?
C61 C60 H60A 108.0 . . ?
N4 C60 H60A 108.0 . . ?
C61 C60 H60B 108.0 . . ?
N4 C60 H60B 108.0 . . ?
H60A C60 H60B 107.2 . . ?
C62 C61 C60 118.3(4) . . ?
C62 C61 H61A 107.7 . . ?
C60 C61 H61A 107.7 . . ?
C62 C61 H61B 107.7 . . ?
C60 C61 H61B 107.7 . . ?
H61A C61 H61B 107.1 . . ?
C61 C62 C63 112.2(4) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl1 C72 Cl3 122.8(7) . . ?
Cl1 C72 Cl2 108.1(5) . . ?
Cl3 C72 Cl2 111.8(6) . . ?
Cl1 C72 H72 104.0 . . ?
Cl3 C72 H72 104.0 . . ?
Cl2 C72 H72 104.0 . . ?
Cl6 Cl4 Cl7 38.0(8) . . ?
Cl6 Cl4 Cl5 52.7(6) . . ?
Cl7 Cl4 Cl5 19.0(8) . . ?
Cl7 Cl5 Cl8 135.2(11) . . ?
Cl7 Cl5 Cl6 19.8(8) . . ?
Cl8 Cl5 Cl6 143.7(7) . . ?
Cl7 Cl5 Cl4 21.3(8) . . ?
Cl8 Cl5 Cl4 114.2(7) . . ?
Cl6 Cl5 Cl4 34.1(4) . . ?
Cl7 Cl6 Cl4 71.2(13) . . ?
Cl7 Cl6 Cl5 27.7(12) . . ?
Cl4 Cl6 Cl5 93.2(8) . . ?
Cl6 Cl7 Cl5 132.5(19) . . ?
Cl6 Cl7 Cl4 70.8(14) . . ?
Cl5 Cl7 Cl4 139.7(15) . . ?
Cl6 Cl7 Cl8 142.4(16) . . ?
Cl5 Cl7 Cl8 24.6(6) . . ?
Cl4 Cl7 Cl8 115.5(11) . . ?
Cl5 Cl8 Cl7 20.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 F16 0.72(3) 2.54(4) 3.016(3) 125(4) .
O1 H1 F5 0.72(3) 2.58(4) 3.001(4) 120(4) .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.35
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.085

#===END

data_complex9
_database_code_depnum_ccdc_archive 'CCDC 750363'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(7-azaindolato-\kN1)(N,N-dimethylbenzylamine-\kN,\kC)
(dimethylsulfoxid-\kS)palladium(II).0.5hydrate.0.25toluene
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C18 H23 N3 O Pt S), C7 H8, 2(O)'
# with H atoms on crystal water
# 4(C18 H23 N3 O Pt S), C7 H8, 2(O H2)
# for single Pt molecule + solvent
# C18 H23 N3 O Pt S, 0.25(C7 H8), 0.5(O H2)
_chemical_formula_sum            'C79 H100 N12 O6 Pt4 S4'
# with H atoms on crystal water
# C79 H104 N12 O6 Pt4 S4
# for single Pt molecule + solvent
# 'C19.75 H26 N3 O1.50 Pt S'
_chemical_formula_weight         2222.31
# with H atoms on crystal water 2226.34
# for Pt2-dimer + solvent 1113.17
# for single Pt molecule + solvent 556.59

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'
S S 0.1246 0.1234 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.6147(15)
_cell_length_b                   10.4165(18)
_cell_length_c                   21.917(4)
_cell_angle_alpha                84.523(2)
_cell_angle_beta                 87.574(2)
_cell_angle_gamma                82.352(2)
_cell_volume                     1939.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9140
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
# with H atoms on crystal water 1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082
# with H atoms on crystal water 1086
_exptl_absorpt_coefficient_mu    7.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3207
_exptl_absorpt_correction_T_max  0.7098
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_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 Smart CCD area diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19493
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6840
_reflns_number_gt                6373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (1997). <i>Smart</i> and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2009). <i>DIAMOND</i>. Version 3.2. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112--122.
;

_publ_section_exptl_refinement   
;
H atoms on carbon were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH2,
C---H = 0.97 \%A for CH3) and
refined using a
riding model (AFIX 43 for aromatic C, AFIX 13 for CH, AFIX 23 for CH2,
AFIX 137 for CH3),
with U~iso~(H) = 1.2U~eq~(CH, CH2) and 1.5U~eq~(CH3).

Atoms C7 and C19 had to be refined isotropically because of non-positive
definite or very oblate character despite attempted DELU restraints.
DELU restraints were applied to C1 (with C2 and C6).

H atoms on the water of crystallization could not be found
but were included in the calculation of the molecular mass,
density and F(000).
There are 0.5 (H2)O per molecular formula unit of
C18 H23 N3 O Pt S, 0.25(C7 H8), 0.5(O H2).

The toluene molecule occupies the inversion center in P-1 and shows the
typical disorder around an inversion center.
There are 0.25 toluene molecules per molecular formula unit
of C18 H23 N3 O Pt S, 0.25(C7 H8), 0.5(O H2).

The large residual electron density if within 1.0 \%A of the Pt1 atom.
;

_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^)+(0.0087P)^2^+28.5493P] 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         6840
_refine_ls_number_parameters     469
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.230
_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
Pt1 Pt 0.04984(4) 0.08714(3) 0.099508(16) 0.01572(11) Uani 1 1 d . . .
C1 C 0.1810(12) -0.0883(9) 0.1030(4) 0.017(2) Uani 1 1 d U . .
C2 C 0.3284(11) -0.1253(10) 0.0766(4) 0.018(2) Uani 1 1 d U . .
H2 H 0.3817 -0.0613 0.0538 0.022 Uiso 1 1 calc R . .
C3 C 0.3983(11) -0.2523(10) 0.0827(4) 0.018(2) Uani 1 1 d . . .
H3 H 0.4984 -0.2752 0.0641 0.021 Uiso 1 1 calc R . .
C4 C 0.3235(11) -0.3461(10) 0.1157(4) 0.022(2) Uani 1 1 d . . .
H4 H 0.3726 -0.4335 0.1203 0.026 Uiso 1 1 calc R . .
C5 C 0.1789(12) -0.3139(9) 0.1421(5) 0.022(2) Uani 1 1 d . . .
H5 H 0.1256 -0.3790 0.1640 0.026 Uiso 1 1 calc R . .
C6 C 0.1109(11) -0.1855(9) 0.1367(4) 0.017(2) Uani 1 1 d U . .
C7 C -0.0420(11) -0.1399(10) 0.1680(5) 0.020(2) Uiso 1 1 d U . .
H7A H -0.1090 -0.2106 0.1723 0.024 Uiso 1 1 calc R . .
H7B H -0.0226 -0.1170 0.2096 0.024 Uiso 1 1 calc R . .
N1 N -0.1228(9) -0.0252(8) 0.1321(4) 0.0184(18) Uani 1 1 d . . .
C8 C -0.1963(12) -0.0680(11) 0.0791(5) 0.027(2) Uani 1 1 d . . .
H8A H -0.2734 -0.1260 0.0938 0.041 Uiso 1 1 calc R . .
H8B H -0.1155 -0.1146 0.0536 0.041 Uiso 1 1 calc R . .
H8C H -0.2486 0.0080 0.0547 0.041 Uiso 1 1 calc R . .
C9 C -0.2432(12) 0.0370(10) 0.1707(6) 0.030(3) Uani 1 1 d . . .
H9A H -0.3019 0.1110 0.1470 0.046 Uiso 1 1 calc R . .
H9B H -0.1953 0.0678 0.2054 0.046 Uiso 1 1 calc R . .
H9C H -0.3147 -0.0254 0.1860 0.046 Uiso 1 1 calc R . .
N2 N -0.1121(9) 0.2545(8) 0.0995(4) 0.0191(18) Uani 1 1 d . . .
C10 C -0.2189(13) 0.3022(10) 0.0565(4) 0.025(2) Uani 1 1 d . . .
H10 H -0.2326 0.2610 0.0206 0.030 Uiso 1 1 calc R . .
C11 C -0.3047(12) 0.4168(10) 0.0707(5) 0.022(2) Uani 1 1 d . . .
H11 H -0.3865 0.4667 0.0477 0.027 Uiso 1 1 calc R . .
C12 C -0.2465(11) 0.4451(10) 0.1264(4) 0.019(2) Uani 1 1 d . . .
C13 C -0.2686(12) 0.5443(9) 0.1649(4) 0.020(2) Uani 1 1 d . . .
H13 H -0.3422 0.6193 0.1556 0.024 Uiso 1 1 calc R . .
C14 C -0.1824(11) 0.5322(9) 0.2167(4) 0.015(2) Uani 1 1 d . . .
H14 H -0.1985 0.5978 0.2444 0.018 Uiso 1 1 calc R . .
C15 C -0.0714(11) 0.4243(9) 0.2287(4) 0.017(2) Uani 1 1 d . . .
H15 H -0.0130 0.4198 0.2648 0.020 Uiso 1 1 calc R . .
N3 N -0.0412(9) 0.3266(8) 0.1932(3) 0.0162(17) Uani 1 1 d . . .
C16 C -0.1279(11) 0.3402(9) 0.1423(4) 0.017(2) Uani 1 1 d . . .
S1 S 0.2418(3) 0.1997(2) 0.07065(11) 0.0198(5) Uani 1 1 d . . .
O1 O 0.3589(9) 0.1562(7) 0.0250(3) 0.0307(18) Uani 1 1 d . . .
C17 C 0.1729(15) 0.3627(12) 0.0458(7) 0.047(4) Uani 1 1 d . . .
H17A H 0.2622 0.4111 0.0362 0.071 Uiso 1 1 calc R . .
H17B H 0.1071 0.4022 0.0784 0.071 Uiso 1 1 calc R . .
H17C H 0.1111 0.3651 0.0091 0.071 Uiso 1 1 calc R . .
C18 C 0.3378(13) 0.2200(12) 0.1367(5) 0.035(3) Uani 1 1 d . . .
H18A H 0.3875 0.1353 0.1544 0.053 Uiso 1 1 calc R . .
H18B H 0.2619 0.2585 0.1666 0.053 Uiso 1 1 calc R . .
H18C H 0.4180 0.2776 0.1264 0.053 Uiso 1 1 calc R . .
Pt2 Pt 0.28432(4) 0.26521(3) 0.367680(15) 0.01040(10) Uani 1 1 d . . .
C19 C 0.1613(10) 0.4417(9) 0.3613(4) 0.0115(18) Uiso 1 1 d . . .
C20 C 0.0393(10) 0.4949(9) 0.3999(4) 0.016(2) Uani 1 1 d . . .
H20 H -0.0012 0.4405 0.4323 0.020 Uiso 1 1 calc R . .
C21 C -0.0229(11) 0.6247(10) 0.3916(5) 0.023(2) Uani 1 1 d . . .
H21 H -0.1041 0.6585 0.4185 0.027 Uiso 1 1 calc R . .
C22 C 0.0323(11) 0.7052(9) 0.3444(5) 0.020(2) Uani 1 1 d . . .
H22 H -0.0127 0.7936 0.3378 0.023 Uiso 1 1 calc R . .
C23 C 0.1539(12) 0.6557(10) 0.3068(5) 0.022(2) Uani 1 1 d . . .
H23 H 0.1949 0.7110 0.2749 0.027 Uiso 1 1 calc R . .
C24 C 0.2153(10) 0.5289(9) 0.3152(4) 0.014(2) Uani 1 1 d . . .
C25 C 0.3470(11) 0.4680(9) 0.2758(4) 0.015(2) Uani 1 1 d . . .
H25A H 0.3039 0.4312 0.2411 0.018 Uiso 1 1 calc R . .
H25B H 0.4128 0.5347 0.2589 0.018 Uiso 1 1 calc R . .
N4 N 0.4425(9) 0.3642(7) 0.3133(3) 0.0117(16) Uani 1 1 d . . .
C26 C 0.5465(11) 0.2842(9) 0.2728(4) 0.018(2) Uani 1 1 d . . .
H26A H 0.4836 0.2379 0.2483 0.027 Uiso 1 1 calc R . .
H26B H 0.6181 0.2212 0.2977 0.027 Uiso 1 1 calc R . .
H26C H 0.6073 0.3403 0.2456 0.027 Uiso 1 1 calc R . .
C27 C 0.5421(11) 0.4245(10) 0.3537(4) 0.018(2) Uani 1 1 d . . .
H27A H 0.6174 0.4707 0.3284 0.027 Uiso 1 1 calc R . .
H27B H 0.5988 0.3565 0.3814 0.027 Uiso 1 1 calc R . .
H27C H 0.4755 0.4860 0.3778 0.027 Uiso 1 1 calc R . .
N5 N 0.4389(9) 0.0960(7) 0.3712(3) 0.0133(16) Uani 1 1 d . . .
C28 C 0.5474(11) 0.0575(9) 0.4159(4) 0.017(2) Uani 1 1 d . . .
H28 H 0.5587 0.1057 0.4497 0.020 Uiso 1 1 calc R . .
C29 C 0.6364(11) -0.0568(10) 0.4063(5) 0.021(2) Uani 1 1 d . . .
H29 H 0.7186 -0.1006 0.4310 0.026 Uiso 1 1 calc R . .
C30 C 0.5828(11) -0.0981(10) 0.3522(5) 0.020(2) Uani 1 1 d . . .
C31 C 0.6155(12) -0.2035(10) 0.3173(5) 0.024(2) Uani 1 1 d . . .
H31 H 0.6957 -0.2726 0.3283 0.029 Uiso 1 1 calc R . .
C32 C 0.5292(11) -0.2052(10) 0.2666(4) 0.020(2) Uani 1 1 d . . .
H32 H 0.5486 -0.2762 0.2420 0.024 Uiso 1 1 calc R . .
N6 N 0.3767(9) 0.0001(7) 0.2826(4) 0.0159(17) Uani 1 1 d . . .
C33 C 0.4141(11) -0.1037(9) 0.2513(4) 0.017(2) Uani 1 1 d . . .
H33 H 0.3569 -0.1081 0.2156 0.020 Uiso 1 1 calc R . .
C34 C 0.4620(10) 0.0013(8) 0.3324(4) 0.0108(18) Uani 1 1 d . . .
S2 S 0.1065(3) 0.1705(2) 0.42233(10) 0.0140(5) Uani 1 1 d . . .
O2 O 0.0805(8) 0.2016(7) 0.4855(3) 0.0217(16) Uani 1 1 d . . .
C35 C -0.0734(11) 0.1983(10) 0.3849(5) 0.023(2) Uani 1 1 d . . .
H35A H -0.1507 0.1519 0.4088 0.035 Uiso 1 1 calc R . .
H35B H -0.0590 0.1668 0.3440 0.035 Uiso 1 1 calc R . .
H35C H -0.1107 0.2918 0.3809 0.035 Uiso 1 1 calc R . .
C36 C 0.1457(13) -0.0011(10) 0.4227(5) 0.027(2) Uani 1 1 d . . .
H36A H 0.2410 -0.0325 0.4454 0.040 Uiso 1 1 calc R . .
H36B H 0.1605 -0.0248 0.3805 0.040 Uiso 1 1 calc R . .
H36C H 0.0573 -0.0407 0.4425 0.040 Uiso 1 1 calc R . .
O3 O 0.0591(8) 0.0819(7) 0.2598(3) 0.0242(16) Uani 1 1 d . . .
C37 C 0.589(3) 0.582(3) 0.4862(12) 0.026(6) Uiso 0.50 1 d P A -1
H37 H 0.6309 0.6609 0.4745 0.031 Uiso 0.50 1 calc PR A -1
C38 C 0.687(3) 0.470(3) 0.5038(10) 0.033(5) Uiso 0.50 1 d P A -1
H38 H 0.7967 0.4726 0.5044 0.039 Uiso 0.50 1 calc PR A -1
C39 C 0.628(4) 0.356(3) 0.5207(14) 0.047(8) Uiso 0.50 1 d P A -1
H39 H 0.6969 0.2798 0.5333 0.057 Uiso 0.50 1 calc PR A -1
C40 C 0.470(3) 0.349(3) 0.5196(12) 0.044(7) Uiso 0.50 1 d P A -1
H40 H 0.4280 0.2700 0.5309 0.052 Uiso 0.50 1 calc PR A -1
C41 C 0.375(3) 0.461(3) 0.5017(10) 0.016(5) Uiso 0.50 1 d P A -1
H41 H 0.2658 0.4587 0.5001 0.019 Uiso 0.50 1 calc PR A -1
C42 C 0.433(2) 0.577(2) 0.4858(9) 0.020(4) Uiso 0.50 1 d P A -1
C43 C 0.340(3) 0.696(3) 0.4646(14) 0.043(7) Uiso 0.50 1 d P A -1
H43A H 0.3953 0.7696 0.4701 0.064 Uiso 0.50 1 calc PR A -1
H43B H 0.2399 0.7040 0.4880 0.064 Uiso 0.50 1 calc PR A -1
H43C H 0.3191 0.6944 0.4210 0.064 Uiso 0.50 1 calc PR A -1

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 0.0225(2) 0.0132(2) 0.01170(19) -0.00145(14) -0.00007(15) -0.00316(15)
C1 0.029(5) 0.011(5) 0.013(5) -0.008(4) -0.003(4) -0.008(4)
C2 0.022(5) 0.026(6) 0.011(5) -0.005(4) -0.004(4) -0.011(4)
C3 0.012(5) 0.030(6) 0.011(5) -0.002(4) -0.002(4) -0.002(4)
C4 0.020(5) 0.027(6) 0.017(5) -0.002(4) -0.001(4) 0.002(4)
C5 0.025(6) 0.013(5) 0.029(6) -0.003(4) -0.002(4) -0.005(4)
C6 0.015(5) 0.018(5) 0.019(5) -0.002(4) -0.002(4) -0.001(4)
N1 0.022(4) 0.020(4) 0.014(4) -0.005(3) -0.001(3) -0.002(4)
C8 0.022(6) 0.029(6) 0.035(6) -0.003(5) -0.010(5) -0.018(5)
C9 0.014(5) 0.023(6) 0.052(8) 0.004(5) 0.005(5) -0.003(4)
N2 0.022(4) 0.016(4) 0.020(4) 0.001(3) -0.001(4) -0.005(3)
C10 0.041(7) 0.027(6) 0.011(5) -0.004(4) -0.001(4) -0.015(5)
C11 0.022(5) 0.023(6) 0.019(5) 0.004(4) -0.002(4) 0.001(4)
C12 0.016(5) 0.026(6) 0.013(5) 0.005(4) 0.004(4) -0.005(4)
C13 0.030(6) 0.011(5) 0.018(5) 0.003(4) 0.003(4) -0.003(4)
C14 0.021(5) 0.012(5) 0.012(5) 0.000(4) 0.004(4) -0.006(4)
C15 0.013(5) 0.020(5) 0.018(5) 0.001(4) 0.003(4) -0.005(4)
N3 0.017(4) 0.019(4) 0.013(4) -0.002(3) -0.003(3) -0.003(3)
C16 0.016(5) 0.018(5) 0.017(5) -0.003(4) 0.000(4) -0.004(4)
S1 0.0218(13) 0.0210(13) 0.0180(13) -0.0017(10) 0.0026(10) -0.0084(10)
O1 0.036(4) 0.029(4) 0.030(4) -0.009(3) 0.018(4) -0.015(4)
C17 0.045(8) 0.031(7) 0.064(9) 0.004(6) 0.020(7) -0.010(6)
C18 0.023(6) 0.046(8) 0.040(7) 0.003(6) -0.005(5) -0.021(5)
Pt2 0.00897(18) 0.01132(19) 0.01096(18) -0.00189(14) 0.00041(13) -0.00112(13)
C20 0.012(5) 0.023(5) 0.016(5) -0.003(4) 0.000(4) -0.006(4)
C21 0.013(5) 0.024(6) 0.032(6) -0.016(5) -0.007(4) 0.007(4)
C22 0.017(5) 0.012(5) 0.028(6) -0.002(4) -0.006(4) 0.002(4)
C23 0.023(6) 0.023(6) 0.022(5) -0.001(4) -0.005(4) -0.008(4)
C24 0.013(5) 0.011(5) 0.021(5) -0.006(4) -0.010(4) -0.002(4)
C25 0.021(5) 0.014(5) 0.010(5) 0.002(4) 0.001(4) -0.004(4)
N4 0.021(4) 0.009(4) 0.006(4) -0.001(3) -0.003(3) -0.004(3)
C26 0.022(5) 0.013(5) 0.020(5) -0.003(4) 0.008(4) -0.010(4)
C27 0.010(5) 0.026(6) 0.020(5) -0.004(4) 0.000(4) -0.011(4)
N5 0.015(4) 0.014(4) 0.012(4) -0.002(3) 0.000(3) -0.005(3)
C28 0.017(5) 0.022(5) 0.012(5) -0.002(4) 0.000(4) 0.000(4)
C29 0.018(5) 0.025(6) 0.023(5) -0.001(4) -0.012(4) -0.004(4)
C30 0.019(5) 0.019(5) 0.020(5) -0.001(4) 0.001(4) -0.003(4)
C31 0.018(5) 0.018(5) 0.032(6) 0.000(5) 0.000(4) 0.008(4)
C32 0.022(5) 0.019(5) 0.019(5) -0.011(4) 0.003(4) -0.002(4)
N6 0.016(4) 0.014(4) 0.017(4) -0.005(3) 0.000(3) -0.001(3)
C33 0.017(5) 0.019(5) 0.015(5) 0.002(4) -0.008(4) -0.003(4)
C34 0.007(4) 0.010(5) 0.013(5) 0.005(4) 0.004(4) -0.001(3)
S2 0.0144(11) 0.0157(12) 0.0117(11) -0.0003(9) 0.0020(9) -0.0021(9)
O2 0.032(4) 0.025(4) 0.008(3) 0.004(3) 0.006(3) -0.010(3)
C35 0.012(5) 0.031(6) 0.027(6) 0.003(5) -0.005(4) -0.009(4)
C36 0.038(6) 0.016(5) 0.029(6) -0.001(4) 0.007(5) -0.012(5)
O3 0.025(4) 0.025(4) 0.023(4) -0.002(3) -0.001(3) -0.005(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.013(10) . ?
Pt1 N1 2.075(8) . ?
Pt1 N2 2.083(8) . ?
Pt1 S1 2.190(2) . ?
C1 C6 1.384(13) . ?
C1 C2 1.396(14) . ?
C2 C3 1.376(14) . ?
C3 C4 1.373(14) . ?
C4 C5 1.365(14) . ?
C5 C6 1.383(13) . ?
C6 C7 1.501(13) . ?
C7 N1 1.476(12) . ?
N1 C9 1.437(13) . ?
N1 C8 1.478(12) . ?
N2 C16 1.346(12) . ?
N2 C10 1.358(13) . ?
C10 C11 1.372(14) . ?
C11 C12 1.411(14) . ?
C12 C13 1.384(14) . ?
C12 C16 1.421(13) . ?
C13 C14 1.368(13) . ?
C14 C15 1.388(13) . ?
C15 N3 1.331(12) . ?
N3 C16 1.354(12) . ?
S1 O1 1.451(7) . ?
S1 C18 1.742(11) . ?
S1 C17 1.764(12) . ?
Pt2 C19 1.991(9) . ?
Pt2 N5 2.060(8) . ?
Pt2 N4 2.084(7) . ?
Pt2 S2 2.185(2) . ?
C19 C24 1.401(13) . ?
C19 C20 1.409(12) . ?
C20 C21 1.385(13) . ?
C21 C22 1.378(14) . ?
C22 C23 1.380(14) . ?
C23 C24 1.354(13) . ?
C24 C25 1.505(13) . ?
C25 N4 1.474(11) . ?
N4 C26 1.469(11) . ?
N4 C27 1.494(11) . ?
N5 C34 1.354(11) . ?
N5 C28 1.377(12) . ?
C28 C29 1.357(13) . ?
C29 C30 1.413(13) . ?
C30 C31 1.391(14) . ?
C30 C34 1.417(13) . ?
C31 C32 1.364(14) . ?
C32 C33 1.377(13) . ?
N6 C33 1.332(12) . ?
N6 C34 1.343(11) . ?
S2 O2 1.454(7) . ?
S2 C35 1.762(9) . ?
S2 C36 1.773(10) . ?
C37 C42 1.35(3) . ?
C37 C38 1.37(4) . ?
C38 C39 1.37(4) . ?
C39 C40 1.37(4) . ?
C40 C41 1.36(4) . ?
C41 C42 1.38(3) . ?
C42 C43 1.43(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 81.8(4) . . ?
C1 Pt1 N2 172.0(3) . . ?
N1 Pt1 N2 90.2(3) . . ?
C1 Pt1 S1 95.9(3) . . ?
N1 Pt1 S1 176.0(2) . . ?
N2 Pt1 S1 92.1(2) . . ?
C6 C1 C2 116.4(9) . . ?
C6 C1 Pt1 113.7(7) . . ?
C2 C1 Pt1 129.9(7) . . ?
C3 C2 C1 121.5(9) . . ?
C4 C3 C2 120.1(9) . . ?
C5 C4 C3 120.2(10) . . ?
C4 C5 C6 119.3(9) . . ?
C5 C6 C1 122.5(9) . . ?
C5 C6 C7 122.8(9) . . ?
C1 C6 C7 114.7(9) . . ?
N1 C7 C6 109.9(8) . . ?
C9 N1 C7 108.2(8) . . ?
C9 N1 C8 108.9(8) . . ?
C7 N1 C8 109.3(8) . . ?
C9 N1 Pt1 115.6(6) . . ?
C7 N1 Pt1 106.2(6) . . ?
C8 N1 Pt1 108.5(6) . . ?
C16 N2 C10 105.9(8) . . ?
C16 N2 Pt1 126.0(7) . . ?
C10 N2 Pt1 128.0(7) . . ?
N2 C10 C11 112.4(9) . . ?
C10 C11 C12 105.8(9) . . ?
C13 C12 C11 138.1(10) . . ?
C13 C12 C16 116.6(9) . . ?
C11 C12 C16 105.2(9) . . ?
C14 C13 C12 118.7(9) . . ?
C13 C14 C15 120.1(9) . . ?
N3 C15 C14 124.6(9) . . ?
C15 N3 C16 114.4(8) . . ?
N2 C16 N3 123.9(9) . . ?
N2 C16 C12 110.7(8) . . ?
N3 C16 C12 125.4(9) . . ?
O1 S1 C18 108.2(5) . . ?
O1 S1 C17 105.8(5) . . ?
C18 S1 C17 100.9(7) . . ?
O1 S1 Pt1 121.2(3) . . ?
C18 S1 Pt1 106.8(4) . . ?
C17 S1 Pt1 112.0(4) . . ?
C19 Pt2 N5 171.9(3) . . ?
C19 Pt2 N4 81.3(3) . . ?
N5 Pt2 N4 91.2(3) . . ?
C19 Pt2 S2 95.5(3) . . ?
N5 Pt2 S2 92.2(2) . . ?
N4 Pt2 S2 176.4(2) . . ?
C24 C19 C20 115.6(8) . . ?
C24 C19 Pt2 114.5(6) . . ?
C20 C19 Pt2 129.6(7) . . ?
C21 C20 C19 121.5(9) . . ?
C22 C21 C20 120.4(9) . . ?
C21 C22 C23 119.0(9) . . ?
C24 C23 C22 120.5(10) . . ?
C23 C24 C19 122.9(9) . . ?
C23 C24 C25 123.5(9) . . ?
C19 C24 C25 113.6(8) . . ?
N4 C25 C24 109.1(7) . . ?
C26 N4 C25 109.3(7) . . ?
C26 N4 C27 108.1(7) . . ?
C25 N4 C27 109.0(7) . . ?
C26 N4 Pt2 115.2(5) . . ?
C25 N4 Pt2 106.0(5) . . ?
C27 N4 Pt2 109.0(5) . . ?
C34 N5 C28 104.6(8) . . ?
C34 N5 Pt2 130.4(6) . . ?
C28 N5 Pt2 125.0(6) . . ?
C29 C28 N5 112.7(8) . . ?
C28 C29 C30 106.5(9) . . ?
C31 C30 C29 137.9(10) . . ?
C31 C30 C34 117.4(9) . . ?
C29 C30 C34 104.7(9) . . ?
C32 C31 C30 118.2(9) . . ?
C31 C32 C33 119.9(9) . . ?
C33 N6 C34 114.8(8) . . ?
N6 C33 C32 125.0(9) . . ?
N6 C34 N5 123.8(8) . . ?
N6 C34 C30 124.7(8) . . ?
N5 C34 C30 111.5(8) . . ?
O2 S2 C35 109.2(5) . . ?
O2 S2 C36 107.8(5) . . ?
C35 S2 C36 100.0(5) . . ?
O2 S2 Pt2 117.2(3) . . ?
C35 S2 Pt2 110.3(3) . . ?
C36 S2 Pt2 111.0(4) . . ?
C42 C37 C38 119(3) . . ?
C37 C38 C39 121(3) . . ?
C40 C39 C38 121(3) . . ?
C41 C40 C39 117(3) . . ?
C40 C41 C42 122(2) . . ?
C37 C42 C41 120(2) . . ?
C37 C42 C43 116(2) . . ?
C41 C42 C43 124(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.843
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.198

#===END