#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304378
loop_
_publ_author_name
'José Ruiz'
'María Dolores Villa'
'Natalia Cutillas'
'Concepción de Haro'
'Delia Bautista'
'Virtudes Moreno'
'Laura Valencia'
_publ_section_title
;
Palladium(II) and Platinum(II) Organometallic Complexes with
4,7-dihydro-5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidine. Antitumor
Activity of the Platinum Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4490
_journal_page_last               4505
_journal_paper_doi               10.1021/ic701873b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C71.5 H86 F20 N10 O2 Pt2'
_chemical_formula_weight         1887.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.605(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4458(5)
_cell_length_b                   46.806(2)
_cell_length_c                   14.2160(6)
_cell_measurement_reflns_used    7147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.21
_cell_volume                     7588.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.4899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    ' ordered methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         17770
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+19.6411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                15351
_reflns_number_total             17770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701873b-file001_7.cif
_cod_data_source_block           md482cas
_cod_original_formula_sum        'C71.50 H86 F20 N10 O2 Pt2'
_cod_database_code               4304378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.886290(15) 0.648636(4) 0.804914(14) 0.01100(5) Uani 1 1 d . . .
Pt2 Pt 0.596320(15) 0.626561(4) 0.700240(14) 0.01218(5) Uani 1 1 d . . .
N4 N 0.9036(3) 0.60676(8) 0.7555(3) 0.0123(8) Uani 1 1 d . . .
N3 N 0.6974(4) 0.59379(9) 0.6756(3) 0.0148(9) Uani 1 1 d . . .
N8 N 0.8249(4) 0.56609(9) 0.6499(3) 0.0167(9) Uani 1 1 d . . .
N1 N 0.7169(4) 0.55361(9) 0.5934(3) 0.0197(9) Uani 1 1 d . . .
N13 N 0.8116(3) 0.66006(8) 0.6496(3) 0.0126(8) Uani 1 1 d . . .
N14 N 0.6056(3) 0.64642(9) 0.5709(3) 0.0150(9) Uani 1 1 d . . .
N7 N 0.7114(3) 0.67030(9) 0.4872(3) 0.0143(8) Uani 1 1 d . . .
N11 N 0.8232(4) 0.67998(9) 0.5083(3) 0.0191(9) Uani 1 1 d . . .
O1 O 0.9342(3) 0.53339(8) 0.6054(3) 0.0231(8) Uani 1 1 d . . .
O2 O 0.6359(3) 0.68105(9) 0.3157(3) 0.0299(9) Uani 1 1 d . . .
C41 C 0.8921(4) 0.69004(10) 0.8433(4) 0.0131(10) Uani 1 1 d . . .
C42 C 0.8163(4) 0.70386(11) 0.8791(4) 0.0147(10) Uani 1 1 d . . .
C43 C 0.8195(4) 0.73275(11) 0.8988(4) 0.0170(10) Uani 1 1 d . . .
C44 C 0.9018(5) 0.74990(11) 0.8857(4) 0.0202(11) Uani 1 1 d . . .
C45 C 0.9805(4) 0.73735(11) 0.8526(4) 0.0146(10) Uani 1 1 d . . .
C46 C 0.9746(4) 0.70858(11) 0.8336(3) 0.0128(10) Uani 1 1 d . . .
C51 C 0.4887(4) 0.65718(10) 0.7109(4) 0.0137(10) Uani 1 1 d . . .
C52 C 0.5126(4) 0.68616(11) 0.7085(4) 0.0174(11) Uani 1 1 d . . .
C53 C 0.4431(4) 0.70778(11) 0.7182(4) 0.0164(10) Uani 1 1 d . . .
C54 C 0.3400(4) 0.70109(11) 0.7279(4) 0.0167(10) Uani 1 1 d . . .
C55 C 0.3087(4) 0.67292(11) 0.7263(4) 0.0169(10) Uani 1 1 d . . .
C56 C 0.3819(4) 0.65183(11) 0.7179(4) 0.0176(10) Uani 1 1 d . . .
C21 C 0.9636(4) 0.63779(11) 0.9536(4) 0.0143(10) Uani 1 1 d . . .
C22 C 0.9235(4) 0.61479(11) 0.9937(4) 0.0169(10) Uani 1 1 d . . .
C23 C 0.9681(5) 0.60708(11) 1.0948(4) 0.0210(11) Uani 1 1 d . . .
C24 C 1.0621(5) 0.62169(13) 1.1649(4) 0.0238(12) Uani 1 1 d . . .
C25 C 1.1092(4) 0.64379(12) 1.1304(4) 0.0196(11) Uani 1 1 d . . .
C26 C 1.0610(4) 0.65104(11) 1.0276(4) 0.0175(10) Uani 1 1 d . . .
C31 C 0.5775(4) 0.60531(11) 0.8156(4) 0.0152(10) Uani 1 1 d . . .
C32 C 0.6169(4) 0.61466(11) 0.9167(4) 0.0192(11) Uani 1 1 d . . .
C33 C 0.6050(4) 0.59945(12) 0.9951(4) 0.0210(11) Uani 1 1 d . . .
C34 C 0.5501(4) 0.57316(13) 0.9747(4) 0.0235(12) Uani 1 1 d . . .
C35 C 0.5101(5) 0.56304(12) 0.8773(5) 0.0257(13) Uani 1 1 d . . .
C36 C 0.5230(4) 0.57895(12) 0.8007(4) 0.0215(11) Uani 1 1 d . . .
C3A C 0.8124(4) 0.59029(10) 0.6981(4) 0.0121(9) Uani 1 1 d . . .
C2 C 0.6466(4) 0.57143(12) 0.6129(4) 0.0208(11) Uani 1 1 d . . .
H2 H 0.5641 0.5688 0.5843 0.025 Uiso 1 1 calc R . .
C7 C 0.9319(4) 0.55540(11) 0.6526(4) 0.0179(11) Uani 1 1 d . . .
C6 C 1.0254(4) 0.57311(11) 0.7133(4) 0.0189(11) Uani 1 1 d . . .
H6 H 1.1025 0.5681 0.7212 0.023 Uiso 1 1 calc R . .
C5 C 1.0106(4) 0.59714(11) 0.7615(4) 0.0162(10) Uani 1 1 d . . .
C8 C 1.1163(4) 0.61439(12) 0.8264(4) 0.0222(12) Uani 1 1 d . . .
H8A H 1.1358 0.6105 0.8991 0.027 Uiso 1 1 calc R . .
H8B H 1.0991 0.6348 0.8127 0.027 Uiso 1 1 calc R . .
H8C H 1.1828 0.6092 0.8096 0.027 Uiso 1 1 calc R . .
C13A C 0.7042(4) 0.65818(10) 0.5719(4) 0.0131(10) Uani 1 1 d . . .
C12 C 0.8780(4) 0.67329(11) 0.6049(4) 0.0170(10) Uani 1 1 d . . .
H12 H 0.9589 0.6773 0.6422 0.020 Uiso 1 1 calc R . .
C17 C 0.6195(5) 0.67113(12) 0.3887(4) 0.0213(11) Uani 1 1 d . . .
C16 C 0.5171(4) 0.65848(12) 0.3907(4) 0.0213(12) Uani 1 1 d . . .
H16 H 0.4484 0.6581 0.3288 0.026 Uiso 1 1 calc R . .
C15 C 0.5119(4) 0.64677(12) 0.4774(4) 0.0195(11) Uani 1 1 d . . .
C18 C 0.3998(5) 0.63324(15) 0.4715(4) 0.0314(14) Uani 1 1 d . . .
H18A H 0.4157 0.6137 0.4982 0.038 Uiso 1 1 calc R . .
H18B H 0.3431 0.6328 0.3999 0.038 Uiso 1 1 calc R . .
H18C H 0.3677 0.6444 0.5125 0.038 Uiso 1 1 calc R . .
F1 F 0.7328(2) 0.68872(6) 0.8956(2) 0.0181(6) Uani 1 1 d . . .
F2 F 0.7396(3) 0.74473(7) 0.9293(3) 0.0280(7) Uani 1 1 d . . .
F3 F 0.9050(3) 0.77817(6) 0.9043(3) 0.0291(7) Uani 1 1 d . . .
F4 F 1.0621(2) 0.75398(6) 0.8387(2) 0.0202(6) Uani 1 1 d . . .
F5 F 1.0584(2) 0.69832(6) 0.8032(2) 0.0183(6) Uani 1 1 d . . .
F6 F 0.6096(2) 0.69490(6) 0.6952(2) 0.0178(6) Uani 1 1 d . . .
F7 F 0.4727(3) 0.73545(6) 0.7181(2) 0.0248(7) Uani 1 1 d . . .
F8 F 0.2720(3) 0.72192(7) 0.7407(2) 0.0230(7) Uani 1 1 d . . .
F9 F 0.2059(2) 0.66638(7) 0.7315(2) 0.0260(7) Uani 1 1 d . . .
F10 F 0.3418(3) 0.62472(7) 0.7138(3) 0.0255(7) Uani 1 1 d . . .
F11 F 0.8343(2) 0.59836(7) 0.9299(2) 0.0227(7) Uani 1 1 d . . .
F12 F 0.9217(3) 0.58506(8) 1.1281(3) 0.0335(8) Uani 1 1 d . . .
F13 F 1.1083(3) 0.61450(8) 1.2656(2) 0.0367(9) Uani 1 1 d . . .
F14 F 1.2030(3) 0.65825(7) 1.1977(2) 0.0296(8) Uani 1 1 d . . .
F15 F 1.1163(2) 0.67252(6) 0.9999(2) 0.0199(6) Uani 1 1 d . . .
F16 F 0.4747(3) 0.56737(7) 0.7048(3) 0.0338(8) Uani 1 1 d . . .
F17 F 0.4540(3) 0.53731(7) 0.8552(3) 0.0423(10) Uani 1 1 d . . .
F18 F 0.5374(3) 0.55822(8) 1.0510(3) 0.0341(8) Uani 1 1 d . . .
F19 F 0.6480(3) 0.60983(8) 1.0918(2) 0.0331(8) Uani 1 1 d . . .
F20 F 0.6709(3) 0.64017(7) 0.9435(2) 0.0247(7) Uani 1 1 d . . .
N9 N 0.9783(3) 0.77364(9) 0.5479(3) 0.0123(8) Uani 1 1 d . . .
C61 C 0.9232(4) 0.80106(10) 0.4943(4) 0.0149(10) Uani 1 1 d . . .
H61A H 0.8448 0.7966 0.4409 0.018 Uiso 1 1 calc R . .
H61B H 0.9714 0.8087 0.4590 0.018 Uiso 1 1 calc R . .
C62 C 0.9094(5) 0.82431(11) 0.5626(4) 0.0201(11) Uani 1 1 d . . .
H62A H 0.8474 0.8188 0.5862 0.024 Uiso 1 1 calc R . .
H62B H 0.9837 0.8266 0.6239 0.024 Uiso 1 1 calc R . .
C63 C 0.8773(5) 0.85235(11) 0.5053(4) 0.0208(11) Uani 1 1 d . . .
H63A H 0.7997 0.8504 0.4475 0.025 Uiso 1 1 calc R . .
H63B H 0.9355 0.8567 0.4760 0.025 Uiso 1 1 calc R . .
C64 C 0.8730(5) 0.87717(12) 0.5730(5) 0.0285(13) Uani 1 1 d . . .
H64A H 0.8126 0.8735 0.5994 0.034 Uiso 1 1 calc R . .
H64B H 0.8542 0.8948 0.5326 0.034 Uiso 1 1 calc R . .
H64C H 0.9494 0.8792 0.6306 0.034 Uiso 1 1 calc R . .
C65 C 1.0989(4) 0.77972(11) 0.6318(4) 0.0130(10) Uani 1 1 d . . .
H65A H 1.0884 0.7904 0.6876 0.016 Uiso 1 1 calc R . .
H65B H 1.1367 0.7613 0.6608 0.016 Uiso 1 1 calc R . .
C66 C 1.1808(4) 0.79643(11) 0.5977(4) 0.0163(10) Uani 1 1 d . . .
H66A H 1.1493 0.8159 0.5771 0.020 Uiso 1 1 calc R . .
H66B H 1.1862 0.7870 0.5375 0.020 Uiso 1 1 calc R . .
C67 C 1.3018(4) 0.79825(12) 0.6841(4) 0.0182(11) Uani 1 1 d . . .
H67A H 1.3324 0.7787 0.7046 0.022 Uiso 1 1 calc R . .
H67B H 1.2954 0.8076 0.7442 0.022 Uiso 1 1 calc R . .
C68 C 1.3878(5) 0.81492(13) 0.6539(4) 0.0257(13) Uani 1 1 d . . .
H68A H 1.4010 0.8047 0.5993 0.031 Uiso 1 1 calc R . .
H68B H 1.4623 0.8169 0.7137 0.031 Uiso 1 1 calc R . .
H68C H 1.3556 0.8339 0.6292 0.031 Uiso 1 1 calc R . .
C69 C 0.9877(4) 0.75379(11) 0.4676(4) 0.0149(10) Uani 1 1 d . . .
H69A H 1.0210 0.7647 0.4259 0.018 Uiso 1 1 calc R . .
H69B H 0.9075 0.7478 0.4213 0.018 Uiso 1 1 calc R . .
C70 C 1.0613(4) 0.72708(11) 0.5079(4) 0.0177(11) Uani 1 1 d . . .
H70A H 1.0361 0.7173 0.5574 0.021 Uiso 1 1 calc R . .
H70B H 1.1447 0.7325 0.5444 0.021 Uiso 1 1 calc R . .
C71 C 1.0487(4) 0.70662(11) 0.4200(4) 0.0181(11) Uani 1 1 d . . .
H71A H 0.9682 0.6987 0.3913 0.022 Uiso 1 1 calc R . .
H71B H 1.0599 0.7174 0.3647 0.022 Uiso 1 1 calc R . .
C72 C 1.1360(5) 0.68220(12) 0.4539(4) 0.0299(14) Uani 1 1 d . . .
H72A H 1.2159 0.6899 0.4792 0.036 Uiso 1 1 calc R . .
H72B H 1.1229 0.6695 0.3955 0.036 Uiso 1 1 calc R . .
H72C H 1.1256 0.6715 0.5088 0.036 Uiso 1 1 calc R . .
C73 C 0.9056(4) 0.76026(11) 0.6007(4) 0.0148(10) Uani 1 1 d . . .
H73A H 0.9455 0.7426 0.6359 0.018 Uiso 1 1 calc R . .
H73B H 0.9041 0.7736 0.6541 0.018 Uiso 1 1 calc R . .
C74 C 0.7801(4) 0.75282(11) 0.5310(4) 0.0180(11) Uani 1 1 d . . .
H74A H 0.7795 0.7377 0.4821 0.022 Uiso 1 1 calc R . .
H74B H 0.7402 0.7699 0.4911 0.022 Uiso 1 1 calc R . .
C75 C 0.7146(5) 0.74229(11) 0.5966(4) 0.0220(12) Uani 1 1 d . . .
H75A H 0.6441 0.7315 0.5523 0.026 Uiso 1 1 calc R . .
H75B H 0.7661 0.7291 0.6502 0.026 Uiso 1 1 calc R . .
C76 C 0.6775(5) 0.76662(12) 0.6476(5) 0.0274(13) Uani 1 1 d . . .
H76A H 0.7470 0.7772 0.6924 0.033 Uiso 1 1 calc R . .
H76B H 0.6367 0.7589 0.6884 0.033 Uiso 1 1 calc R . .
H76C H 0.6248 0.7795 0.5948 0.033 Uiso 1 1 calc R . .
N10 N 0.8212(4) 0.53505(9) 0.3064(3) 0.0173(9) Uani 1 1 d . . .
C81 C 0.9492(4) 0.52877(11) 0.3730(4) 0.0188(11) Uani 1 1 d . . .
H81A H 0.9640 0.5336 0.4450 0.023 Uiso 1 1 calc R . .
H81B H 0.9626 0.5080 0.3702 0.023 Uiso 1 1 calc R . .
C82 C 1.0383(5) 0.54460(14) 0.3441(5) 0.0326(14) Uani 1 1 d . B .
H82A H 1.0226 0.5654 0.3417 0.039 Uiso 1 1 calc R . .
H82B H 1.0302 0.5385 0.2749 0.039 Uiso 1 1 calc R . .
C83 C 1.1631(5) 0.53866(14) 0.4216(5) 0.0345(15) Uani 1 1 d . . .
H83A H 1.1659 0.5421 0.4912 0.041 Uiso 1 1 calc R A 1
H83B H 1.1800 0.5182 0.4170 0.041 Uiso 1 1 calc R A 1
C84 C 1.2569(12) 0.5553(3) 0.4108(10) 0.052(4) Uiso 0.581(16) 1 d P B 1
C84' C 1.1867(14) 0.5579(4) 0.5139(12) 0.039(5) Uiso 0.419(16) 1 d P B 2
C85 C 0.7887(5) 0.52556(11) 0.1960(4) 0.0212(11) Uani 1 1 d . . .
H85A H 0.7059 0.5309 0.1555 0.025 Uiso 1 1 calc R . .
H85B H 0.8373 0.5365 0.1680 0.025 Uiso 1 1 calc R . .
C86 C 0.8028(5) 0.49416(12) 0.1792(4) 0.0233(12) Uani 1 1 d . . .
H86A H 0.7644 0.4826 0.2152 0.028 Uiso 1 1 calc R . .
H86B H 0.8871 0.4891 0.2072 0.028 Uiso 1 1 calc R . .
C87 C 0.7464(5) 0.48779(12) 0.0634(4) 0.0279(13) Uani 1 1 d . . .
H87A H 0.6629 0.4935 0.0358 0.033 Uiso 1 1 calc R . .
H87B H 0.7858 0.4994 0.0282 0.033 Uiso 1 1 calc R . .
C88 C 0.7550(6) 0.45654(13) 0.0403(5) 0.0321(14) Uani 1 1 d . . .
H88A H 0.8376 0.4509 0.0661 0.039 Uiso 1 1 calc R . .
H88B H 0.7179 0.4534 -0.0340 0.039 Uiso 1 1 calc R . .
H88C H 0.7148 0.4450 0.0739 0.039 Uiso 1 1 calc R . .
C89 C 0.7503(5) 0.51913(11) 0.3553(4) 0.0226(12) Uani 1 1 d . . .
H89A H 0.7701 0.4986 0.3581 0.027 Uiso 1 1 calc R . .
H89B H 0.7753 0.5259 0.4270 0.027 Uiso 1 1 calc R . .
C90 C 0.6180(5) 0.52214(13) 0.3022(5) 0.0326(14) Uani 1 1 d . D .
H90A H 0.5909 0.5149 0.2310 0.039 Uiso 1 1 calc R . .
H90B H 0.5963 0.5426 0.2993 0.039 Uiso 1 1 calc R . .
C91 C 0.5577(5) 0.50525(14) 0.3603(5) 0.0366(15) Uani 1 1 d D . .
H91A H 0.5679 0.4846 0.3512 0.044 Uiso 1 1 calc R C 1
H91B H 0.5984 0.5096 0.4345 0.044 Uiso 1 1 calc R C 1
C92 C 0.4278(14) 0.5111(7) 0.328(3) 0.050(8) Uiso 0.42(7) 1 d PD D 1
C92' C 0.4242(9) 0.5041(5) 0.2951(18) 0.041(6) Uiso 0.58(7) 1 d PD D 2
C93 C 0.7955(5) 0.56685(10) 0.3019(4) 0.0176(11) Uani 1 1 d . . .
H93A H 0.7114 0.5698 0.2581 0.021 Uiso 1 1 calc R . .
H93B H 0.8413 0.5765 0.2681 0.021 Uiso 1 1 calc R . .
C94 C 0.8228(5) 0.58116(11) 0.4049(4) 0.0244(12) Uani 1 1 d . . .
H94A H 0.9064 0.5782 0.4500 0.029 Uiso 1 1 calc R . .
H94B H 0.7748 0.5723 0.4383 0.029 Uiso 1 1 calc R . .
C95 C 0.7971(5) 0.61306(12) 0.3916(5) 0.0275(13) Uani 1 1 d . . .
H95A H 0.7137 0.6157 0.3450 0.033 Uiso 1 1 calc R . .
H95B H 0.8080 0.6212 0.4591 0.033 Uiso 1 1 calc R . .
C96 C 0.8718(7) 0.62972(13) 0.3495(5) 0.0413(17) Uani 1 1 d . . .
H96A H 0.9547 0.6257 0.3905 0.050 Uiso 1 1 calc R . .
H96B H 0.8572 0.6502 0.3526 0.050 Uiso 1 1 calc R . .
H96C H 0.8519 0.6241 0.2780 0.050 Uiso 1 1 calc R . .
C101 C 1.0402(12) 0.4902(4) 1.0434(12) 0.052(4) Uiso 0.50 1 d PDU E -1
C102 C 0.9774(10) 0.4796(3) 0.9541(10) 0.024(2) Uiso 0.50 1 d PDU E -1
H102 H 0.9795 0.4598 0.9408 0.029 Uiso 0.50 1 calc PR E -1
C103 C 0.8873(15) 0.5033(4) 0.8572(15) 0.070(5) Uiso 0.50 1 d PDU E -1
H103 H 0.8372 0.4988 0.7884 0.085 Uiso 0.50 1 calc PR E -1
C104 C 0.907(2) 0.5305(5) 0.905(2) 0.073(6) Uiso 0.50 1 d PDU E -1
H104 H 0.8662 0.5471 0.8700 0.087 Uiso 0.50 1 calc PR E -1
C105 C 0.9757(19) 0.5316(5) 0.9912(19) 0.084(6) Uiso 0.50 1 d PDU E -1
H105 H 0.9786 0.5515 1.0043 0.101 Uiso 0.50 1 calc PR E -1
C106 C 1.0646(16) 0.5200(4) 1.0958(16) 0.064(5) Uiso 0.50 1 d PDU E -1
H106 H 1.1118 0.5277 1.1613 0.077 Uiso 0.50 1 calc PR E -1
C107 C 1.130(2) 0.4711(5) 1.1310(18) 0.082(8) Uiso 0.50 1 d PDU E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 Pt1 C41 90.5(2) . . ?
C21 Pt1 N13 177.92(17) . . ?
C41 Pt1 N13 89.57(17) . . ?
C21 Pt1 N4 92.64(17) . . ?
C41 Pt1 N4 169.95(17) . . ?
N13 Pt1 N4 86.99(15) . . ?
C51 Pt2 C31 89.57(19) . . ?
C51 Pt2 N3 174.81(17) . . ?
C31 Pt2 N3 92.74(18) . . ?
C51 Pt2 N14 91.29(17) . . ?
C31 Pt2 N14 175.18(18) . . ?
N3 Pt2 N14 86.02(16) . . ?
C3A N4 C5 114.3(4) . . ?
C3A N4 Pt1 123.9(3) . . ?
C5 N4 Pt1 120.4(3) . . ?
C3A N3 C2 103.5(4) . . ?
C3A N3 Pt2 134.5(3) . . ?
C2 N3 Pt2 121.4(3) . . ?
C3A N8 N1 111.2(4) . . ?
C3A N8 C7 125.3(4) . . ?
N1 N8 C7 123.5(4) . . ?
C2 N1 N8 100.5(4) . . ?
C13A N13 C12 103.4(4) . . ?
C13A N13 Pt1 136.1(3) . . ?
C12 N13 Pt1 120.5(3) . . ?
C13A N14 C15 115.2(4) . . ?
C13A N14 Pt2 122.9(3) . . ?
C15 N14 Pt2 121.9(3) . . ?
C13A N7 N11 111.2(4) . . ?
C13A N7 C17 125.0(4) . . ?
N11 N7 C17 123.6(4) . . ?
C12 N11 N7 101.9(4) . . ?
C46 C41 C42 112.3(4) . . ?
C46 C41 Pt1 121.5(4) . . ?
C42 C41 Pt1 126.2(4) . . ?
F1 C42 C43 116.1(4) . . ?
F1 C42 C41 119.9(4) . . ?
C43 C42 C41 124.0(4) . . ?
F2 C43 C44 119.0(4) . . ?
F2 C43 C42 120.3(4) . . ?
C44 C43 C42 120.7(5) . . ?
F3 C44 C43 120.9(5) . . ?
F3 C44 C45 121.1(5) . . ?
C43 C44 C45 117.9(5) . . ?
F4 C45 C46 121.2(4) . . ?
F4 C45 C44 118.9(4) . . ?
C46 C45 C44 119.9(5) . . ?
F5 C46 C45 115.0(4) . . ?
F5 C46 C41 119.9(4) . . ?
C45 C46 C41 125.1(4) . . ?
C52 C51 C56 113.3(4) . . ?
C52 C51 Pt2 122.6(4) . . ?
C56 C51 Pt2 124.1(4) . . ?
F6 C52 C53 115.0(5) . . ?
F6 C52 C51 120.5(4) . . ?
C53 C52 C51 124.5(5) . . ?
F7 C53 C52 121.7(5) . . ?
F7 C53 C54 118.9(4) . . ?
C52 C53 C54 119.4(5) . . ?
F8 C54 C55 120.4(4) . . ?
F8 C54 C53 120.5(5) . . ?
C55 C54 C53 119.0(5) . . ?
F9 C55 C54 119.2(4) . . ?
F9 C55 C56 121.1(5) . . ?
C54 C55 C56 119.7(5) . . ?
F10 C56 C55 115.4(4) . . ?
F10 C56 C51 120.6(4) . . ?
C55 C56 C51 123.9(5) . . ?
C26 C21 C22 112.3(4) . . ?
C26 C21 Pt1 126.1(4) . . ?
C22 C21 Pt1 121.6(4) . . ?
F11 C22 C23 115.7(5) . . ?
F11 C22 C21 119.6(4) . . ?
C23 C22 C21 124.8(5) . . ?
F12 C23 C22 121.2(5) . . ?
F12 C23 C24 118.8(5) . . ?
C22 C23 C24 120.0(5) . . ?
F13 C24 C25 120.2(5) . . ?
F13 C24 C23 121.4(5) . . ?
C25 C24 C23 118.4(5) . . ?
F14 C25 C24 119.6(5) . . ?
F14 C25 C26 120.6(5) . . ?
C24 C25 C26 119.8(5) . . ?
F15 C26 C25 115.6(4) . . ?
F15 C26 C21 119.8(4) . . ?
C25 C26 C21 124.6(5) . . ?
C36 C31 C32 112.8(5) . . ?
C36 C31 Pt2 121.8(4) . . ?
C32 C31 Pt2 125.4(4) . . ?
F20 C32 C33 115.6(5) . . ?
F20 C32 C31 120.0(5) . . ?
C33 C32 C31 124.4(5) . . ?
F19 C33 C32 120.7(5) . . ?
F19 C33 C34 119.7(5) . . ?
C32 C33 C34 119.6(5) . . ?
F18 C34 C35 121.7(5) . . ?
F18 C34 C33 120.0(5) . . ?
C35 C34 C33 118.3(5) . . ?
C34 C35 F17 119.2(5) . . ?
C34 C35 C36 120.4(5) . . ?
F17 C35 C36 120.4(5) . . ?
F16 C36 C35 115.5(5) . . ?
F16 C36 C31 120.0(5) . . ?
C35 C36 C31 124.5(5) . . ?
N4 C3A N3 129.3(4) . . ?
N4 C3A N8 122.9(4) . . ?
N3 C3A N8 107.8(4) . . ?
N1 C2 N3 117.0(5) . . ?
O1 C7 N8 120.6(5) . . ?
O1 C7 C6 129.1(5) . . ?
N8 C7 C6 110.4(4) . . ?
C5 C6 C7 123.2(5) . . ?
C6 C5 N4 124.0(5) . . ?
C6 C5 C8 119.2(4) . . ?
N4 C5 C8 116.7(4) . . ?
N14 C13A N13 129.6(4) . . ?
N14 C13A N7 123.0(4) . . ?
N13 C13A N7 107.5(4) . . ?
N11 C12 N13 116.0(4) . . ?
O2 C17 N7 120.5(5) . . ?
O2 C17 C16 129.2(5) . . ?
N7 C17 C16 110.3(4) . . ?
C15 C16 C17 123.4(5) . . ?
N14 C15 C16 123.1(5) . . ?
N14 C15 C18 117.3(5) . . ?
C16 C15 C18 119.6(5) . . ?
C61 N9 C69 107.4(3) . . ?
C61 N9 C73 111.0(4) . . ?
C69 N9 C73 111.1(4) . . ?
C61 N9 C65 110.0(4) . . ?
C69 N9 C65 110.9(4) . . ?
C73 N9 C65 106.5(3) . . ?
N9 C61 C62 115.7(4) . . ?
C63 C62 C61 110.5(4) . . ?
C62 C63 C64 112.9(5) . . ?
C66 C65 N9 115.1(4) . . ?
C65 C66 C67 110.4(4) . . ?
C66 C67 C68 112.6(4) . . ?
N9 C69 C70 116.0(4) . . ?
C69 C70 C71 110.9(4) . . ?
C72 C71 C70 112.7(4) . . ?
C74 C73 N9 115.6(4) . . ?
C73 C74 C75 109.5(4) . . ?
C76 C75 C74 112.6(4) . . ?
C93 N10 C89 110.4(4) . . ?
C93 N10 C85 106.2(4) . . ?
C89 N10 C85 111.5(4) . . ?
C93 N10 C81 111.5(4) . . ?
C89 N10 C81 106.0(4) . . ?
C85 N10 C81 111.4(4) . . ?
C82 C81 N10 115.6(4) . . ?
C81 C82 C83 110.9(5) . . ?
C84 C83 C84' 83.6(9) . . ?
C84 C83 C82 116.9(7) . . ?
C84' C83 C82 107.7(8) . . ?
C86 C85 N10 116.6(4) . . ?
C85 C86 C87 109.0(4) . . ?
C88 C87 C86 112.2(5) . . ?
C90 C89 N10 116.1(4) . . ?
C89 C90 C91 110.5(5) . . ?
C92 C91 C90 115.7(10) . . ?
C92 C91 C92' 21.0(11) . . ?
C90 C91 C92' 109.5(8) . . ?
N10 C93 C94 115.5(4) . . ?
C93 C94 C95 111.0(5) . . ?
C96 C95 C94 115.1(5) . . ?
C102 C101 C106 137.7(16) . . ?
C102 C101 C107 121.0(16) . . ?
C106 C101 C107 101.0(12) . . ?
C101 C102 C103 117.9(14) . . ?
C104 C103 C102 104.8(17) . . ?
C105 C104 C103 117(3) . . ?
C104 C105 C106 157(3) . . ?
C105 C106 C101 85.8(16) . . ?
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 C21 2.006(5) . ?
Pt1 C41 2.007(5) . ?
Pt1 N13 2.094(4) . ?
Pt1 N4 2.122(4) . ?
Pt2 C51 2.008(5) . ?
Pt2 C31 2.010(5) . ?
Pt2 N3 2.100(4) . ?
Pt2 N14 2.105(4) . ?
N4 C3A 1.344(6) . ?
N4 C5 1.376(6) . ?
N3 C3A 1.345(6) . ?
N3 C2 1.356(6) . ?
N8 C3A 1.365(6) . ?
N8 N1 1.389(6) . ?
N8 C7 1.408(6) . ?
N1 C2 1.316(6) . ?
N13 C13A 1.353(6) . ?
N13 C12 1.375(6) . ?
N14 C13A 1.339(6) . ?
N14 C15 1.373(6) . ?
N7 C13A 1.366(6) . ?
N7 N11 1.377(6) . ?
N7 C17 1.410(6) . ?
N11 C12 1.303(6) . ?
O1 C7 1.235(6) . ?
O2 C17 1.226(6) . ?
C41 C46 1.393(7) . ?
C41 C42 1.397(7) . ?
C42 F1 1.353(5) . ?
C42 C43 1.378(7) . ?
C43 F2 1.357(5) . ?
C43 C44 1.371(7) . ?
C44 F3 1.347(6) . ?
C44 C45 1.376(7) . ?
C45 F4 1.356(5) . ?
C45 C46 1.370(7) . ?
C46 F5 1.365(5) . ?
C51 C52 1.392(7) . ?
C51 C56 1.396(7) . ?
C52 F6 1.358(5) . ?
C52 C53 1.374(7) . ?
C53 F7 1.347(6) . ?
C53 C54 1.380(7) . ?
C54 F8 1.350(5) . ?
C54 C55 1.372(7) . ?
C55 F9 1.346(5) . ?
C55 C56 1.380(7) . ?
C56 F10 1.356(6) . ?
C21 C26 1.393(7) . ?
C21 C22 1.401(7) . ?
C22 F11 1.356(6) . ?
C22 C23 1.365(7) . ?
C23 F12 1.356(6) . ?
C23 C24 1.377(8) . ?
C24 F13 1.353(6) . ?
C24 C25 1.373(8) . ?
C25 F14 1.357(6) . ?
C25 C26 1.381(7) . ?
C26 F15 1.362(6) . ?
C31 C36 1.383(7) . ?
C31 C32 1.391(7) . ?
C32 F20 1.348(6) . ?
C32 C33 1.379(7) . ?
C33 F19 1.350(6) . ?
C33 C34 1.381(8) . ?
C34 F18 1.353(6) . ?
C34 C35 1.356(8) . ?
C35 F17 1.364(6) . ?
C35 C36 1.380(7) . ?
C36 F16 1.363(6) . ?
C7 C6 1.408(7) . ?
C6 C5 1.367(7) . ?
C5 C8 1.504(7) . ?
C17 C16 1.416(8) . ?
C16 C15 1.374(7) . ?
C15 C18 1.503(7) . ?
N9 C61 1.510(6) . ?
N9 C69 1.512(6) . ?
N9 C73 1.523(6) . ?
N9 C65 1.524(6) . ?
C61 C62 1.513(7) . ?
C62 C63 1.512(7) . ?
C63 C64 1.524(7) . ?
C65 C66 1.510(6) . ?
C66 C67 1.517(6) . ?
C67 C68 1.519(7) . ?
C69 C70 1.520(7) . ?
C70 C71 1.532(7) . ?
C71 C72 1.517(7) . ?
C73 C74 1.518(6) . ?
C74 C75 1.545(7) . ?
C75 C76 1.518(8) . ?
N10 C93 1.519(6) . ?
N10 C89 1.520(6) . ?
N10 C85 1.521(6) . ?
N10 C81 1.521(6) . ?
C81 C82 1.520(8) . ?
C82 C83 1.528(8) . ?
C83 C84 1.461(14) . ?
C83 C84' 1.520(17) . ?
C85 C86 1.511(7) . ?
C86 C87 1.538(7) . ?
C87 C88 1.512(8) . ?
C89 C90 1.518(8) . ?
C90 C91 1.539(8) . ?
C91 C92 1.518(15) . ?
C91 C92' 1.546(12) . ?
C93 C94 1.520(7) . ?
C94 C95 1.523(7) . ?
C95 C96 1.509(8) . ?
C101 C102 1.29(2) . ?
C101 C106 1.55(3) . ?
C101 C107 1.58(3) . ?
C102 C103 1.77(2) . ?
C103 C104 1.42(3) . ?
C104 C105 1.18(3) . ?
C105 C106 1.55(3) . ?
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
C89 H89B O1 0.99 2.54 3.436(7) 150.5 .
C81 H81A O1 0.99 2.45 3.390(6) 157.7 .
C81 H81B O1 0.99 2.27 3.211(6) 157.6 3_766
C85 H85A F18 0.99 2.40 3.348(6) 160.5 1_554
C91 H91A F16 0.99 2.55 3.504(7) 162.0 3_666
C66 H66B F2 0.99 2.41 3.374(6) 163.2 4_675
C65 H65A O2 0.99 2.14 3.075(6) 156.5 4_676
