#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306406.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_4306406
loop_
_publ_author_name
'José Ruiz'
'Venancio Rodríguez'
'Natalia Cutillas'
'Gregorio López'
'Delia Bautista'
_publ_section_title
;
Acetonimine and 4-Imino-2-methylpentan-2-amino Platinum(II) Complexes:
Synthesis and in Vitro Antitumor Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10025
_journal_page_last               10036
_journal_paper_doi               10.1021/ic8012359
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C15 H24 N2 O Pt'
_chemical_formula_weight         443.45
_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                 112.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.0193(6)
_cell_length_b                   26.1617(11)
_cell_length_c                   14.2020(6)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.2
_cell_volume                     4805.1(4)
_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 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52064
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    8.755
_exptl_absorpt_correction_T_max  0.4459
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.879
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment
'NH free with SADI, rigid methyls others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9824
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+15.5511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                8499
_reflns_number_total             9824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8012359_si_001_2.cif
_cod_data_source_block           nc51s
_cod_database_code               4306406
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 0.348631(14) 0.497014(7) 0.640659(13) 0.01697(5) Uani 1 1 d . . .
Pt2 Pt 0.655375(14) 0.165675(7) 0.349629(14) 0.01870(6) Uani 1 1 d . . .
Pt3 Pt 0.798027(14) 0.336289(6) 0.079130(14) 0.01854(6) Uani 1 1 d . . .
N1 N 0.4793(3) 0.44720(15) 0.6909(3) 0.0195(8) Uani 1 1 d . . .
N2 N 0.3642(3) 0.51790(15) 0.7884(3) 0.0199(8) Uani 1 1 d D . .
H02 H 0.333(4) 0.4993(18) 0.822(4) 0.026(14) Uiso 1 1 d D . .
N3 N 0.5299(3) 0.21603(15) 0.2699(3) 0.0216(9) Uani 1 1 d . . .
N4 N 0.6524(3) 0.13405(15) 0.2132(3) 0.0212(9) Uani 1 1 d D . .
H04 H 0.673(4) 0.1551(16) 0.175(4) 0.017(13) Uiso 1 1 d D . .
N5 N 0.9293(3) 0.38577(15) 0.1423(3) 0.0215(9) Uani 1 1 d . . .
N6 N 0.8099(3) 0.31096(15) 0.2236(3) 0.0204(9) Uani 1 1 d D . .
H06 H 0.780(4) 0.3338(16) 0.251(4) 0.022(14) Uiso 1 1 d D . .
O1 O 0.2763(3) 0.62435(14) 0.6659(3) 0.0347(9) Uani 1 1 d . . .
O2 O 0.7419(3) 0.03328(14) 0.3920(3) 0.0369(10) Uani 1 1 d . . .
O3 O 0.6877(3) 0.21297(14) 0.0893(3) 0.0394(10) Uani 1 1 d . . .
C1 C 0.2185(4) 0.54355(18) 0.5883(4) 0.0241(11) Uani 1 1 d . . .
H1A H 0.1727 0.5343 0.5176 0.029 Uiso 1 1 calc R . .
H1B H 0.1790 0.5405 0.6327 0.029 Uiso 1 1 calc R . .
C2 C 0.2587(4) 0.59520(19) 0.5921(4) 0.0230(10) Uani 1 1 d . . .
C3 C 0.2801(5) 0.6139(2) 0.5017(4) 0.0323(12) Uani 1 1 d . . .
H3A H 0.2171 0.6290 0.4513 0.048 Uiso 1 1 calc R . .
H3B H 0.3023 0.5852 0.4708 0.048 Uiso 1 1 calc R . .
H3C H 0.3349 0.6398 0.5244 0.048 Uiso 1 1 calc R . .
C4 C 0.4855(4) 0.5872(2) 0.8183(4) 0.0296(12) Uani 1 1 d . . .
H4A H 0.5577 0.5803 0.8625 0.044 Uiso 1 1 calc R . .
H4B H 0.4692 0.6230 0.8259 0.044 Uiso 1 1 calc R . .
H4C H 0.4751 0.5806 0.7471 0.044 Uiso 1 1 calc R . .
C5 C 0.4164(4) 0.55327(18) 0.8480(4) 0.0221(10) Uani 1 1 d . . .
C6 C 0.4128(4) 0.5627(2) 0.9511(4) 0.0294(12) Uani 1 1 d . . .
H6A H 0.3761 0.5948 0.9496 0.044 Uiso 1 1 calc R . .
H6B H 0.4835 0.5650 1.0026 0.044 Uiso 1 1 calc R . .
H6C H 0.3766 0.5344 0.9682 0.044 Uiso 1 1 calc R . .
C11 C 0.3347(4) 0.47044(17) 0.5041(4) 0.0193(10) Uani 1 1 d . . .
C12 C 0.4211(4) 0.44145(17) 0.5062(4) 0.0201(10) Uani 1 1 d . . .
C13 C 0.4209(4) 0.4155(2) 0.4204(4) 0.0271(11) Uani 1 1 d . . .
H13 H 0.4788 0.3953 0.4249 0.032 Uiso 1 1 calc R . .
C14 C 0.3356(4) 0.4190(2) 0.3278(4) 0.0308(12) Uani 1 1 d . . .
H14 H 0.3351 0.4014 0.2690 0.037 Uiso 1 1 calc R . .
C15 C 0.2524(4) 0.4484(2) 0.3229(4) 0.0264(11) Uani 1 1 d . . .
H15 H 0.1949 0.4518 0.2599 0.032 Uiso 1 1 calc R . .
C16 C 0.2516(4) 0.47305(19) 0.4093(4) 0.0243(11) Uani 1 1 d . . .
H16 H 0.1924 0.4924 0.4039 0.029 Uiso 1 1 calc R . .
C17 C 0.5139(4) 0.44167(19) 0.6046(4) 0.0222(10) Uani 1 1 d . . .
H17A H 0.5529 0.4094 0.6118 0.027 Uiso 1 1 calc R . .
H17B H 0.5601 0.4704 0.6051 0.027 Uiso 1 1 calc R . .
C18 C 0.4455(4) 0.39670(18) 0.7133(4) 0.0268(11) Uani 1 1 d . . .
H18A H 0.3925 0.3827 0.6510 0.040 Uiso 1 1 calc R . .
H18B H 0.4168 0.4005 0.7658 0.040 Uiso 1 1 calc R . .
H18C H 0.5049 0.3734 0.7378 0.040 Uiso 1 1 calc R . .
C19 C 0.5685(4) 0.46482(19) 0.7826(4) 0.0261(11) Uani 1 1 d . . .
H19A H 0.5465 0.4692 0.8397 0.039 Uiso 1 1 calc R . .
H19B H 0.5938 0.4975 0.7676 0.039 Uiso 1 1 calc R . .
H19C H 0.6240 0.4394 0.8007 0.039 Uiso 1 1 calc R . .
C21 C 0.7831(4) 0.12105(19) 0.4310(4) 0.0270(11) Uani 1 1 d . . .
H21A H 0.8287 0.1174 0.3928 0.032 Uiso 1 1 calc R . .
H21B H 0.8233 0.1368 0.4981 0.032 Uiso 1 1 calc R . .
C22 C 0.7428(4) 0.0715(2) 0.4442(4) 0.0266(11) Uani 1 1 d . . .
C23 C 0.6955(5) 0.0662(2) 0.5237(4) 0.0316(12) Uani 1 1 d . . .
H23A H 0.6212 0.0594 0.4895 0.047 Uiso 1 1 calc R . .
H23B H 0.7060 0.0980 0.5629 0.047 Uiso 1 1 calc R . .
H23C H 0.7287 0.0379 0.5698 0.047 Uiso 1 1 calc R . .
C24 C 0.5453(4) 0.0599(2) 0.1968(4) 0.0315(12) Uani 1 1 d . . .
H24A H 0.5447 0.0725 0.2616 0.047 Uiso 1 1 calc R . .
H24B H 0.5781 0.0261 0.2072 0.047 Uiso 1 1 calc R . .
H24C H 0.4742 0.0573 0.1464 0.047 Uiso 1 1 calc R . .
C25 C 0.6049(4) 0.09623(18) 0.1589(4) 0.0240(11) Uani 1 1 d . . .
C26 C 0.6037(5) 0.0862(2) 0.0541(4) 0.0316(12) Uani 1 1 d . . .
H26A H 0.6412 0.1135 0.0358 0.047 Uiso 1 1 calc R . .
H26B H 0.5321 0.0852 0.0044 0.047 Uiso 1 1 calc R . .
H26C H 0.6371 0.0533 0.0539 0.047 Uiso 1 1 calc R . .
C31 C 0.6472(4) 0.20239(19) 0.4704(4) 0.0241(11) Uani 1 1 d . . .
C32 C 0.5561(4) 0.23111(18) 0.4466(4) 0.0239(11) Uani 1 1 d . . .
C33 C 0.5381(4) 0.2625(2) 0.5178(4) 0.0290(12) Uani 1 1 d . . .
H33 H 0.4761 0.2819 0.4980 0.035 Uiso 1 1 calc R . .
C34 C 0.6101(4) 0.2653(2) 0.6170(4) 0.0334(13) Uani 1 1 d . . .
H34 H 0.5982 0.2864 0.6658 0.040 Uiso 1 1 calc R . .
C35 C 0.6998(5) 0.2368(2) 0.6438(4) 0.0363(14) Uani 1 1 d . . .
H35 H 0.7494 0.2380 0.7120 0.044 Uiso 1 1 calc R . .
C36 C 0.7185(4) 0.2063(2) 0.5718(4) 0.0295(12) Uani 1 1 d . . .
H36 H 0.7814 0.1877 0.5921 0.035 Uiso 1 1 calc R . .
C37 C 0.4766(4) 0.2255(2) 0.3411(4) 0.0260(11) Uani 1 1 d . . .
H37A H 0.4345 0.2570 0.3209 0.031 Uiso 1 1 calc R . .
H37B H 0.4301 0.1966 0.3383 0.031 Uiso 1 1 calc R . .
C38 C 0.5715(4) 0.26492(19) 0.2491(4) 0.0302(12) Uani 1 1 d . . .
H38A H 0.6088 0.2586 0.2044 0.045 Uiso 1 1 calc R . .
H38B H 0.6188 0.2798 0.3135 0.045 Uiso 1 1 calc R . .
H38C H 0.5143 0.2887 0.2156 0.045 Uiso 1 1 calc R . .
C39 C 0.4541(4) 0.1958(2) 0.1724(4) 0.0292(12) Uani 1 1 d . . .
H39A H 0.3929 0.2179 0.1482 0.044 Uiso 1 1 calc R . .
H39B H 0.4339 0.1611 0.1830 0.044 Uiso 1 1 calc R . .
H39C H 0.4854 0.1951 0.1214 0.044 Uiso 1 1 calc R . .
C41 C 0.6632(4) 0.29381(19) 0.0091(4) 0.0241(11) Uani 1 1 d . . .
H41A H 0.6140 0.3008 0.0422 0.029 Uiso 1 1 calc R . .
H41B H 0.6297 0.3030 -0.0639 0.029 Uiso 1 1 calc R . .
C42 C 0.6922(4) 0.2401(2) 0.0199(4) 0.0279(12) Uani 1 1 d . . .
C43 C 0.7317(5) 0.2165(2) -0.0563(4) 0.0349(13) Uani 1 1 d . . .
H43A H 0.7719 0.1857 -0.0266 0.052 Uiso 1 1 calc R . .
H43B H 0.7758 0.2412 -0.0724 0.052 Uiso 1 1 calc R . .
H43C H 0.6730 0.2074 -0.1189 0.052 Uiso 1 1 calc R . .
C44 C 0.9178(5) 0.2368(2) 0.2423(4) 0.0350(13) Uani 1 1 d . . .
H44A H 0.9082 0.2454 0.1721 0.053 Uiso 1 1 calc R . .
H44B H 0.8922 0.2022 0.2443 0.053 Uiso 1 1 calc R . .
H44C H 0.9915 0.2386 0.2862 0.053 Uiso 1 1 calc R . .
C45 C 0.8593(4) 0.27396(19) 0.2796(4) 0.0243(11) Uani 1 1 d . . .
C46 C 0.8629(4) 0.2648(2) 0.3851(4) 0.0294(12) Uani 1 1 d . . .
H46A H 0.8336 0.2943 0.4070 0.044 Uiso 1 1 calc R . .
H46B H 0.9349 0.2599 0.4323 0.044 Uiso 1 1 calc R . .
H46C H 0.8227 0.2342 0.3851 0.044 Uiso 1 1 calc R . .
C51 C 0.7970(4) 0.36531(18) -0.0518(4) 0.0210(10) Uani 1 1 d . . .
C52 C 0.8593(4) 0.40978(18) -0.0377(4) 0.0246(11) Uani 1 1 d . . .
C53 C 0.8718(4) 0.4338(2) -0.1199(4) 0.0295(12) Uani 1 1 d . . .
H53 H 0.9138 0.4635 -0.1086 0.035 Uiso 1 1 calc R . .
C54 C 0.8236(4) 0.41461(18) -0.2177(4) 0.0254(11) Uani 1 1 d . . .
H54 H 0.8318 0.4311 -0.2737 0.030 Uiso 1 1 calc R . .
C55 C 0.7635(4) 0.37145(18) -0.2330(4) 0.0238(11) Uani 1 1 d . . .
H55 H 0.7301 0.3581 -0.3000 0.029 Uiso 1 1 calc R . .
C56 C 0.7512(4) 0.34698(18) -0.1511(4) 0.0214(10) Uani 1 1 d . . .
H56 H 0.7102 0.3169 -0.1637 0.026 Uiso 1 1 calc R . .
C57 C 0.9074(4) 0.42973(19) 0.0693(4) 0.0292(12) Uani 1 1 d . . .
H57A H 0.8597 0.4541 0.0821 0.035 Uiso 1 1 calc R . .
H57B H 0.9724 0.4480 0.0791 0.035 Uiso 1 1 calc R . .
C58 C 1.0230(4) 0.3586(2) 0.1456(4) 0.0287(12) Uani 1 1 d . . .
H58A H 1.0826 0.3817 0.1715 0.043 Uiso 1 1 calc R . .
H58B H 1.0132 0.3472 0.0767 0.043 Uiso 1 1 calc R . .
H58C H 1.0354 0.3289 0.1908 0.043 Uiso 1 1 calc R . .
C59 C 0.9468(5) 0.4061(2) 0.2445(4) 0.0352(13) Uani 1 1 d . . .
H59A H 0.9642 0.3780 0.2938 0.053 Uiso 1 1 calc R . .
H59B H 0.8838 0.4231 0.2427 0.053 Uiso 1 1 calc R . .
H59C H 1.0038 0.4308 0.2647 0.053 Uiso 1 1 calc R . .
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'
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
C11 Pt1 C1 96.5(2) . . ?
C11 Pt1 N2 174.72(17) . . ?
C1 Pt1 N2 86.75(18) . . ?
C11 Pt1 N1 82.06(18) . . ?
C1 Pt1 N1 178.02(18) . . ?
N2 Pt1 N1 94.59(15) . . ?
C31 Pt2 C21 96.6(2) . . ?
C31 Pt2 N4 173.29(19) . . ?
C21 Pt2 N4 89.85(18) . . ?
C31 Pt2 N3 81.45(19) . . ?
C21 Pt2 N3 176.20(18) . . ?
N4 Pt2 N3 91.99(15) . . ?
C51 Pt3 C41 94.5(2) . . ?
C51 Pt3 N6 174.59(18) . . ?
C41 Pt3 N6 90.75(18) . . ?
C51 Pt3 N5 81.78(18) . . ?
C41 Pt3 N5 174.71(18) . . ?
N6 Pt3 N5 92.86(15) . . ?
C18 N1 C19 108.7(4) . . ?
C18 N1 C17 108.8(4) . . ?
C19 N1 C17 108.6(4) . . ?
C18 N1 Pt1 108.2(3) . . ?
C19 N1 Pt1 115.3(3) . . ?
C17 N1 Pt1 107.1(3) . . ?
C5 N2 Pt1 131.6(3) . . ?
C39 N3 C38 108.5(4) . . ?
C39 N3 C37 109.1(4) . . ?
C38 N3 C37 109.3(4) . . ?
C39 N3 Pt2 115.0(3) . . ?
C38 N3 Pt2 109.3(3) . . ?
C37 N3 Pt2 105.5(3) . . ?
C25 N4 Pt2 133.4(3) . . ?
C59 N5 C58 109.6(4) . . ?
C59 N5 C57 108.4(4) . . ?
C58 N5 C57 109.5(4) . . ?
C59 N5 Pt3 114.8(3) . . ?
C58 N5 Pt3 109.4(3) . . ?
C57 N5 Pt3 105.1(3) . . ?
C45 N6 Pt3 132.0(3) . . ?
C2 C1 Pt1 104.9(3) . . ?
O1 C2 C1 123.3(5) . . ?
O1 C2 C3 118.6(5) . . ?
C1 C2 C3 118.1(4) . . ?
N2 C5 C4 120.9(4) . . ?
N2 C5 C6 122.6(4) . . ?
C4 C5 C6 116.6(4) . . ?
C16 C11 C12 115.6(4) . . ?
C16 C11 Pt1 130.5(4) . . ?
C12 C11 Pt1 113.8(4) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 C17 121.7(4) . . ?
C11 C12 C17 116.4(4) . . ?
C12 C13 C14 120.2(5) . . ?
C15 C14 C13 118.9(5) . . ?
C14 C15 C16 120.7(5) . . ?
C15 C16 C11 122.6(5) . . ?
N1 C17 C12 109.1(4) . . ?
C22 C21 Pt2 106.1(3) . . ?
O2 C22 C21 123.6(5) . . ?
O2 C22 C23 117.7(5) . . ?
C21 C22 C23 118.6(5) . . ?
N4 C25 C24 120.7(5) . . ?
N4 C25 C26 122.6(5) . . ?
C24 C25 C26 116.8(5) . . ?
C36 C31 C32 115.4(5) . . ?
C36 C31 Pt2 131.2(4) . . ?
C32 C31 Pt2 113.4(4) . . ?
C33 C32 C31 122.7(5) . . ?
C33 C32 C37 120.8(5) . . ?
C31 C32 C37 116.5(4) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 118.8(5) . . ?
C34 C35 C36 120.8(5) . . ?
C35 C36 C31 122.1(5) . . ?
C32 C37 N3 108.8(4) . . ?
C42 C41 Pt3 107.5(3) . . ?
O3 C42 C41 122.7(5) . . ?
O3 C42 C43 118.5(5) . . ?
C41 C42 C43 118.7(4) . . ?
N6 C45 C44 120.9(5) . . ?
N6 C45 C46 123.1(4) . . ?
C44 C45 C46 116.0(5) . . ?
C56 C51 C52 116.2(4) . . ?
C56 C51 Pt3 130.3(4) . . ?
C52 C51 Pt3 113.3(4) . . ?
C53 C52 C51 121.3(5) . . ?
C53 C52 C57 122.6(5) . . ?
C51 C52 C57 116.0(4) . . ?
C54 C53 C52 120.4(5) . . ?
C55 C54 C53 119.2(5) . . ?
C54 C55 C56 120.7(5) . . ?
C51 C56 C55 122.0(5) . . ?
C52 C57 N5 109.1(4) . . ?
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 C11 1.997(5) . ?
Pt1 C1 2.078(5) . ?
Pt1 N2 2.097(4) . ?
Pt1 N1 2.134(4) . ?
Pt2 C31 2.007(5) . ?
Pt2 C21 2.076(5) . ?
Pt2 N4 2.092(4) . ?
Pt2 N3 2.138(4) . ?
Pt3 C51 2.003(5) . ?
Pt3 C41 2.084(5) . ?
Pt3 N6 2.100(4) . ?
Pt3 N5 2.143(4) . ?
N1 C18 1.478(6) . ?
N1 C19 1.488(6) . ?
N1 C17 1.490(6) . ?
N2 C5 1.277(6) . ?
N3 C39 1.480(7) . ?
N3 C38 1.482(6) . ?
N3 C37 1.493(6) . ?
N4 C25 1.273(6) . ?
N5 C59 1.474(6) . ?
N5 C58 1.478(6) . ?
N5 C57 1.499(7) . ?
N6 C45 1.274(6) . ?
O1 C2 1.242(6) . ?
O2 C22 1.242(6) . ?
O3 C42 1.237(6) . ?
C1 C2 1.457(7) . ?
C2 C3 1.508(7) . ?
C4 C5 1.490(7) . ?
C5 C6 1.504(7) . ?
C11 C16 1.401(7) . ?
C11 C12 1.420(7) . ?
C12 C13 1.394(7) . ?
C12 C17 1.497(7) . ?
C13 C14 1.398(8) . ?
C14 C15 1.377(8) . ?
C15 C16 1.390(7) . ?
C21 C22 1.456(7) . ?
C22 C23 1.519(7) . ?
C24 C25 1.496(7) . ?
C25 C26 1.506(7) . ?
C31 C36 1.404(7) . ?
C31 C32 1.406(7) . ?
C32 C33 1.399(7) . ?
C32 C37 1.489(7) . ?
C33 C34 1.382(8) . ?
C34 C35 1.383(8) . ?
C35 C36 1.400(8) . ?
C41 C42 1.454(7) . ?
C42 C43 1.524(7) . ?
C44 C45 1.494(7) . ?
C45 C46 1.499(7) . ?
C51 C56 1.391(7) . ?
C51 C52 1.422(7) . ?
C52 C53 1.394(7) . ?
C52 C57 1.499(7) . ?
C53 C54 1.383(8) . ?
C54 C55 1.374(7) . ?
C55 C56 1.395(7) . ?
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
N4 H04 O3 0.90(4) 2.00(4) 2.877(5) 165(5) .
N2 H02 O2 0.90(4) 2.08(4) 2.973(5) 170(5) 4_566
N6 H06 O1 0.90(4) 1.98(4) 2.873(5) 169(5) 3_666
C6 H6C O2 0.98 2.51 3.346(7) 143.3 4_566
