#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015888.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_7015888
loop_
_publ_author_name
'Matesanz, Ana I.'
'Hernández, Carolina'
'Rodríguez, Ana'
'Souza, Pilar'
_publ_section_title
;
 Novel bis(thiosemicarbazones) of the 3,5-diacetyl-1,2,4-triazol series
 and their platinum(ii) complexes: chemistry, antiproliferative
 activity and preliminary nephrotoxicity studies.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5738
_journal_page_last               5745
_journal_paper_doi               10.1039/c1dt10212e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H46 N18 Pt2 S4'
_chemical_formula_sum            'C44 H46 N18 Pt2 S4'
_chemical_formula_weight         1345.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.584(11)
_cell_angle_beta                 97.032(17)
_cell_angle_gamma                105.311(18)
_cell_formula_units_Z            2
_cell_length_a                   14.654(4)
_cell_length_b                   16.423(8)
_cell_length_c                   17.538(8)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      20.197
_cell_measurement_theta_min      2.484
_cell_volume                     3457(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_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      230(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21429
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         13682
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                8241
_reflns_number_total             13682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10212e.txt
_cod_data_source_block           fj85
_cod_original_cell_volume        3457(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.83021(3) 0.64299(2) 0.26155(2) 0.04443(12) Uani 1 1 d U . .
Pt2 Pt 1.18499(3) 0.59617(2) 0.48882(2) 0.04519(13) Uani 1 1 d U . .
S1 S 0.72384(19) 0.51664(19) 0.12588(15) 0.0599(7) Uani 1 1 d U . .
S2 S 1.30192(19) 0.71765(17) 0.62492(15) 0.0572(7) Uani 1 1 d U . .
S3 S 1.29252(19) 0.53019(19) 0.41962(17) 0.0635(7) Uani 1 1 d U . .
S4 S 0.71289(18) 0.70793(19) 0.31524(15) 0.0561(7) Uani 1 1 d U . .
N1 N 0.9325(5) 0.5863(5) 0.2138(4) 0.0434(17) Uani 1 1 d U . .
N2 N 0.9109(6) 0.5068(5) 0.1277(4) 0.0465(18) Uani 1 1 d U . .
N3 N 0.7819(6) 0.3931(5) -0.0037(5) 0.060(2) Uani 1 1 d U . .
H3 H 0.7201 0.3750 -0.0286 0.072 Uiso 1 1 calc R . .
N4 N 0.9536(5) 0.7411(5) 0.3675(4) 0.0453(18) Uani 1 1 d U . .
N5 N 0.9798(5) 0.8235(5) 0.4493(4) 0.0439(18) Uani 1 1 d U . .
N6 N 1.1123(5) 0.7744(5) 0.4295(4) 0.0471(18) Uani 1 1 d U . .
N7 N 1.1935(6) 0.9215(5) 0.6353(4) 0.058(2) Uani 1 1 d U . .
N8 N 1.2265(6) 0.8415(5) 0.6027(4) 0.057(2) Uani 1 1 d U . .
H8 H 1.2186 0.8056 0.5461 0.068 Uiso 1 1 calc R . .
N9 N 1.2944(6) 0.8887(5) 0.7500(5) 0.059(2) Uani 1 1 d U . .
H9 H 1.2874 0.9440 0.7651 0.071 Uiso 1 1 calc R . .
N10 N 1.0800(6) 0.4890(5) 0.3727(4) 0.0452(18) Uani 1 1 d U . .
N11 N 1.1015(5) 0.4166(5) 0.2994(4) 0.0470(19) Uani 1 1 d U . .
N12 N 1.2342(6) 0.3709(5) 0.2576(4) 0.054(2) Uani 1 1 d U . .
H12 H 1.2965 0.3841 0.2744 0.065 Uiso 1 1 calc R . .
N13 N 1.0617(5) 0.6249(5) 0.5188(4) 0.0454(18) Uani 1 1 d U . .
N14 N 1.0378(5) 0.6943(5) 0.5831(4) 0.0437(18) Uani 1 1 d U . .
N15 N 0.9040(5) 0.5998(5) 0.4569(4) 0.0416(17) Uani 1 1 d U . .
N16 N 0.8219(5) 0.7634(5) 0.5589(4) 0.0461(18) Uani 1 1 d U . .
N17 N 0.7882(5) 0.7113(5) 0.4636(4) 0.0493(19) Uani 1 1 d U . .
H17 H 0.7987 0.6586 0.4301 0.059 Uiso 1 1 calc R . .
N18 N 0.7115(6) 0.8208(5) 0.4863(5) 0.060(2) Uani 1 1 d U . .
H18 H 0.7259 0.8380 0.5420 0.072 Uiso 1 1 calc R . .
C1 C 0.8173(7) 0.4731(7) 0.0835(6) 0.055(2) Uani 1 1 d U . .
C2 C 0.8317(8) 0.3358(6) -0.0590(6) 0.052(2) Uani 1 1 d U . .
C3 C 0.7698(8) 0.2557(7) -0.1435(6) 0.064(3) Uani 1 1 d U . .
H3A H 0.7025 0.2440 -0.1568 0.077 Uiso 1 1 calc R . .
C4 C 0.8040(9) 0.1947(8) -0.2063(8) 0.077(3) Uani 1 1 d U . .
H4 H 0.7614 0.1448 -0.2625 0.093 Uiso 1 1 calc R . .
C5 C 0.9039(10) 0.2079(7) -0.1856(7) 0.072(3) Uani 1 1 d U . .
C6 C 0.9674(8) 0.2892(8) -0.0988(8) 0.076(3) Uani 1 1 d U . .
H6 H 1.0341 0.2990 -0.0839 0.091 Uiso 1 1 calc R . .
C7 C 0.9304(8) 0.3553(8) -0.0350(7) 0.071(3) Uani 1 1 d U . .
H7 H 0.9719 0.4089 0.0202 0.085 Uiso 1 1 calc R . .
C8 C 0.9619(11) 0.1430(8) -0.2436(8) 0.116(5) Uani 1 1 d U . .
H8A H 1.0310 0.1823 -0.2228 0.174 Uiso 1 1 calc R . .
H8B H 0.9367 0.1210 -0.3057 0.174 Uiso 1 1 calc R . .
H8C H 0.9528 0.0868 -0.2368 0.174 Uiso 1 1 calc R . .
C9 C 1.0232(7) 0.6282(6) 0.2692(5) 0.044(2) Uani 1 1 d U . .
C10 C 1.1095(7) 0.5964(7) 0.2443(6) 0.059(3) Uani 1 1 d U . .
H10A H 1.0950 0.5298 0.2307 0.088 Uiso 1 1 calc R . .
H10B H 1.1682 0.6393 0.2939 0.088 Uiso 1 1 calc R . .
H10C H 1.1196 0.6002 0.1928 0.088 Uiso 1 1 calc R . .
C11 C 1.0335(7) 0.7135(6) 0.3563(5) 0.044(2) Uani 1 1 d U . .
C12 C 1.0751(7) 0.8399(6) 0.4849(5) 0.043(2) Uani 1 1 d U . .
C13 C 1.1249(7) 0.9195(6) 0.5801(6) 0.051(2) Uani 1 1 d U . .
C14 C 1.0888(8) 1.0040(6) 0.6177(6) 0.073(3) Uani 1 1 d U . .
H14A H 1.0273 0.9833 0.6297 0.110 Uiso 1 1 calc R . .
H14B H 1.0793 1.0243 0.5751 0.110 Uiso 1 1 calc R . .
H14C H 1.1368 1.0582 0.6725 0.110 Uiso 1 1 calc R . .
C15 C 1.2712(7) 0.8219(6) 0.6622(6) 0.048(2) Uani 1 1 d U . .
C16 C 1.3297(7) 0.8734(7) 0.8188(6) 0.061(3) Uani 1 1 d DU . .
C17 C 1.4259(9) 0.8845(8) 0.8472(8) 0.110(5) Uani 1 1 d DU . .
H17A H 1.4721 0.9029 0.8207 0.132 Uiso 1 1 calc R . .
C18 C 1.4551(12) 0.8676(10) 0.9182(9) 0.160(8) Uani 1 1 d DU . .
H18A H 1.5207 0.8753 0.9359 0.192 Uiso 1 1 calc R . .
C19 C 1.3926(11) 0.8411(11) 0.9616(9) 0.111(5) Uani 1 1 d DU . .
C20 C 1.3003(11) 0.8280(10) 0.9332(8) 0.107(5) Uani 1 1 d DU . .
H20 H 1.2554 0.8048 0.9582 0.129 Uiso 1 1 calc R . .
C21 C 1.2640(8) 0.8471(8) 0.8661(8) 0.091(4) Uani 1 1 d DU . .
H21 H 1.1989 0.8428 0.8529 0.110 Uiso 1 1 calc R . .
C22 C 1.4246(12) 0.8234(10) 1.0315(9) 0.146(7) Uani 1 1 d DU . .
H22A H 1.3691 0.8019 1.0505 0.218 Uiso 1 1 calc R . .
H22B H 1.4732 0.8832 1.0815 0.218 Uiso 1 1 calc R . .
H22C H 1.4528 0.7733 1.0091 0.218 Uiso 1 1 calc R . .
C23 C 1.1965(7) 0.4322(6) 0.3185(6) 0.050(2) Uani 1 1 d U . .
C24 C 1.1804(7) 0.2871(7) 0.1684(6) 0.052(2) Uani 1 1 d U . .
C25 C 1.0842(7) 0.2599(7) 0.1252(6) 0.064(3) Uani 1 1 d U . .
H25 H 1.0472 0.2958 0.1546 0.076 Uiso 1 1 calc R . .
C26 C 1.0388(9) 0.1775(8) 0.0357(6) 0.081(3) Uani 1 1 d U . .
H26 H 0.9749 0.1637 0.0054 0.097 Uiso 1 1 calc R . .
C27 C 1.0927(10) 0.1159(8) -0.0076(8) 0.079(3) Uani 1 1 d U . .
C28 C 1.1900(10) 0.1457(8) 0.0391(7) 0.084(4) Uani 1 1 d U . .
H28 H 1.2268 0.1080 0.0122 0.101 Uiso 1 1 calc R . .
C29 C 1.2352(8) 0.2292(7) 0.1241(6) 0.064(3) Uani 1 1 d U . .
H29 H 1.3014 0.2474 0.1521 0.077 Uiso 1 1 calc R . .
C30 C 1.0423(10) 0.0245(8) -0.1024(7) 0.107(5) Uani 1 1 d U . .
H30A H 1.0913 0.0106 -0.1329 0.161 Uiso 1 1 calc R . .
H30B H 0.9960 0.0369 -0.1354 0.161 Uiso 1 1 calc R . .
H30C H 1.0081 -0.0311 -0.0981 0.161 Uiso 1 1 calc R . .
C31 C 0.9885(6) 0.4890(6) 0.3639(5) 0.040(2) Uani 1 1 d U . .
C32 C 0.9034(6) 0.4140(6) 0.2820(6) 0.054(2) Uani 1 1 d U . .
H32A H 0.9271 0.3913 0.2301 0.081 Uiso 1 1 calc R . .
H32B H 0.8568 0.4434 0.2752 0.081 Uiso 1 1 calc R . .
H32C H 0.8718 0.3592 0.2884 0.081 Uiso 1 1 calc R . .
C33 C 0.9435(7) 0.6775(6) 0.5440(5) 0.043(2) Uani 1 1 d U . .
C34 C 0.9802(7) 0.5669(6) 0.4421(6) 0.046(2) Uani 1 1 d U . .
C35 C 0.8924(7) 0.7466(6) 0.5945(5) 0.047(2) Uani 1 1 d U . .
C36 C 0.9344(7) 0.8100(7) 0.6959(5) 0.061(3) Uani 1 1 d U . .
H36A H 0.8951 0.8489 0.7202 0.092 Uiso 1 1 calc R . .
H36B H 1.0011 0.8529 0.7112 0.092 Uiso 1 1 calc R . .
H36C H 0.9334 0.7684 0.7204 0.092 Uiso 1 1 calc R . .
C37 C 0.7383(6) 0.7516(6) 0.4301(5) 0.047(2) Uani 1 1 d U . .
C38 C 0.6576(8) 0.8701(8) 0.4572(6) 0.060(3) Uani 1 1 d U . .
C39 C 0.6950(9) 0.9723(8) 0.4975(7) 0.073(3) Uani 1 1 d U . .
H39 H 0.7565 1.0069 0.5400 0.088 Uiso 1 1 calc R . .
C40 C 0.6500(10) 1.0233(10) 0.4799(9) 0.095(4) Uani 1 1 d U . .
H40 H 0.6783 1.0917 0.5093 0.114 Uiso 1 1 calc R . .
C41 C 0.5567(11) 0.9705(11) 0.4146(9) 0.088(4) Uani 1 1 d U . .
C42 C 0.5118(9) 0.8687(10) 0.3739(8) 0.082(3) Uani 1 1 d U . .
H42 H 0.4499 0.8346 0.3320 0.098 Uiso 1 1 calc R . .
C43 C 0.5633(9) 0.8184(9) 0.3983(8) 0.086(4) Uani 1 1 d U . .
H43 H 0.5338 0.7510 0.3748 0.103 Uiso 1 1 calc R . .
C44 C 0.5006(10) 1.0322(10) 0.3822(9) 0.116(5) Uani 1 1 d U . .
H44A H 0.5026 1.0155 0.3224 0.174 Uiso 1 1 calc R . .
H44B H 0.5343 1.1019 0.4225 0.174 Uiso 1 1 calc R . .
H44C H 0.4331 1.0140 0.3833 0.174 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'
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'
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
N1 Pt1 N4 79.9(3) . . ?
N1 Pt1 S1 84.2(2) . . ?
N4 Pt1 S1 164.0(2) . . ?
N1 Pt1 S4 179.59(19) . . ?
N4 Pt1 S4 100.4(2) . . ?
S1 Pt1 S4 95.60(9) . . ?
N10 Pt2 N13 79.6(3) . . ?
N10 Pt2 S3 85.1(2) . . ?
N13 Pt2 S3 164.6(2) . . ?
N10 Pt2 S2 177.9(2) . . ?
N13 Pt2 S2 99.0(2) . . ?
S3 Pt2 S2 96.30(9) . . ?
C1 S1 Pt1 94.6(3) . . ?
C15 S2 Pt2 106.8(3) . . ?
C23 S3 Pt2 93.9(3) . . ?
C37 S4 Pt1 108.9(3) . . ?
C9 N1 N2 119.9(7) . . ?
C9 N1 Pt1 117.2(5) . . ?
N2 N1 Pt1 122.9(5) . . ?
C1 N2 N1 111.5(7) . . ?
C1 N3 C2 130.4(8) . . ?
C1 N3 H3 114.8 . . ?
C2 N3 H3 114.8 . . ?
N5 N4 C11 108.6(6) . . ?
N5 N4 Pt1 139.1(6) . . ?
C11 N4 Pt1 112.1(5) . . ?
N4 N5 C12 103.4(6) . . ?
C11 N6 C12 101.5(7) . . ?
C13 N7 N8 117.6(7) . . ?
C15 N8 N7 119.2(7) . . ?
C15 N8 H8 120.4 . . ?
N7 N8 H8 120.4 . . ?
C15 N9 C16 123.8(7) . . ?
C15 N9 H9 118.1 . . ?
C16 N9 H9 118.1 . . ?
C31 N10 N11 119.4(7) . . ?
C31 N10 Pt2 118.0(5) . . ?
N11 N10 Pt2 122.5(5) . . ?
C23 N11 N10 110.6(7) . . ?
C23 N12 C24 127.2(8) . . ?
C23 N12 H12 116.4 . . ?
C24 N12 H12 116.4 . . ?
N14 N13 C34 108.5(7) . . ?
N14 N13 Pt2 139.4(6) . . ?
C34 N13 Pt2 110.3(5) . . ?
N13 N14 C33 104.4(6) . . ?
C34 N15 C33 102.0(7) . . ?
C35 N16 N17 117.0(6) . . ?
C37 N17 N16 114.3(6) . . ?
C37 N17 H17 122.8 . . ?
N16 N17 H17 122.8 . . ?
C37 N18 C38 122.0(7) . . ?
C37 N18 H18 119.0 . . ?
C38 N18 H18 119.0 . . ?
N2 C1 N3 119.7(8) . . ?
N2 C1 S1 126.7(7) . . ?
N3 C1 S1 113.6(7) . . ?
C7 C2 C3 121.3(9) . . ?
C7 C2 N3 124.5(8) . . ?
C3 C2 N3 114.2(9) . . ?
C4 C3 C2 122.8(10) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 119.3(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 C8 129.7(11) . . ?
C6 C5 C8 112.3(11) . . ?
C7 C6 C5 121.8(10) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C2 C7 C6 116.8(9) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 112.4(7) . . ?
N1 C9 C10 124.4(7) . . ?
C11 C9 C10 123.1(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N4 111.6(7) . . ?
N6 C11 C9 130.5(8) . . ?
N4 C11 C9 117.8(7) . . ?
N5 C12 N6 114.8(7) . . ?
N5 C12 C13 118.2(7) . . ?
N6 C12 C13 126.8(8) . . ?
N7 C13 C12 126.4(8) . . ?
N7 C13 C14 116.3(8) . . ?
C12 C13 C14 117.2(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C15 N9 117.5(7) . . ?
N8 C15 S2 121.0(6) . . ?
N9 C15 S2 121.4(6) . . ?
C17 C16 C21 115.9(9) . . ?
C17 C16 N9 123.6(10) . . ?
C21 C16 N9 120.4(9) . . ?
C18 C17 C16 119.6(11) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C19 C18 C17 124.4(13) . . ?
C19 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
C18 C19 C20 116.2(12) . . ?
C18 C19 C22 122.5(14) . . ?
C20 C19 C22 121.2(15) . . ?
C21 C20 C19 124.2(12) . . ?
C21 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
C20 C21 C16 119.5(10) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N11 C23 N12 120.7(8) . . ?
N11 C23 S3 127.8(7) . . ?
N12 C23 S3 111.5(7) . . ?
C25 C24 C29 118.7(9) . . ?
C25 C24 N12 125.9(8) . . ?
C29 C24 N12 115.3(8) . . ?
C24 C25 C26 121.6(9) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 119.6(10) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 116.7(10) . . ?
C28 C27 C30 123.6(11) . . ?
C26 C27 C30 119.7(11) . . ?
C27 C28 C29 123.1(11) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C24 120.1(10) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 C31 C34 112.2(7) . . ?
N10 C31 C32 123.9(7) . . ?
C34 C31 C32 123.9(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 N15 114.9(7) . . ?
N14 C33 C35 120.0(7) . . ?
N15 C33 C35 125.0(8) . . ?
N15 C34 N13 110.2(7) . . ?
N15 C34 C31 130.8(8) . . ?
N13 C34 C31 118.9(7) . . ?
N16 C35 C36 116.4(7) . . ?
N16 C35 C33 126.2(7) . . ?
C36 C35 C33 117.1(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N18 C37 N17 117.4(8) . . ?
N18 C37 S4 124.2(7) . . ?
N17 C37 S4 118.4(6) . . ?
C39 C38 C43 118.1(10) . . ?
C39 C38 N18 120.3(9) . . ?
C43 C38 N18 121.1(10) . . ?
C40 C39 C38 124.9(12) . . ?
C40 C39 H39 117.6 . . ?
C38 C39 H39 117.6 . . ?
C39 C40 C41 117.6(13) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 121.3(11) . . ?
C42 C41 C44 119.4(12) . . ?
C40 C41 C44 119.3(13) . . ?
C41 C42 C43 118.1(11) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C38 C43 C42 119.8(11) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 N1 2.034(7) . ?
Pt1 N4 2.046(7) . ?
Pt1 S1 2.282(3) . ?
Pt1 S4 2.327(2) . ?
Pt2 N10 2.023(7) . ?
Pt2 N13 2.054(7) . ?
Pt2 S3 2.298(2) . ?
Pt2 S2 2.323(2) . ?
S1 C1 1.792(10) . ?
S2 C15 1.733(8) . ?
S3 C23 1.807(10) . ?
S4 C37 1.745(9) . ?
N1 C9 1.328(10) . ?
N1 N2 1.387(8) . ?
N2 C1 1.315(11) . ?
N3 C1 1.385(10) . ?
N3 C2 1.433(11) . ?
N3 H3 0.8600 . ?
N4 N5 1.352(8) . ?
N4 C11 1.367(10) . ?
N5 C12 1.358(10) . ?
N6 C11 1.348(10) . ?
N6 C12 1.368(10) . ?
N7 C13 1.290(10) . ?
N7 N8 1.411(9) . ?
N8 C15 1.371(10) . ?
N8 H8 0.8600 . ?
N9 C15 1.342(10) . ?
N9 C16 1.408(11) . ?
N9 H9 0.8600 . ?
N10 C31 1.331(10) . ?
N10 N11 1.431(9) . ?
N11 C23 1.317(11) . ?
N12 C23 1.379(10) . ?
N12 C24 1.447(10) . ?
N12 H12 0.8600 . ?
N13 N14 1.345(8) . ?
N13 C34 1.402(10) . ?
N14 C33 1.359(10) . ?
N15 C34 1.366(10) . ?
N15 C33 1.372(10) . ?
N16 C35 1.298(10) . ?
N16 N17 1.420(8) . ?
N17 C37 1.353(10) . ?
N17 H17 0.8600 . ?
N18 C37 1.308(9) . ?
N18 C38 1.471(11) . ?
N18 H18 0.8600 . ?
C2 C7 1.361(13) . ?
C2 C3 1.408(12) . ?
C3 C4 1.360(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.443(14) . ?
C5 C8 1.606(14) . ?
C6 C7 1.436(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.473(11) . ?
C9 C10 1.528(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.485(11) . ?
C13 C14 1.506(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.371(13) . ?
C16 C21 1.451(13) . ?
C17 C18 1.436(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.368(17) . ?
C18 H18A 0.9300 . ?
C19 C20 1.306(15) . ?
C19 C22 1.437(16) . ?
C20 C21 1.429(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.362(12) . ?
C24 C29 1.422(12) . ?
C25 C26 1.428(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.442(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(16) . ?
C27 C30 1.538(14) . ?
C28 C29 1.389(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C34 1.425(11) . ?
C31 C32 1.498(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C35 1.522(11) . ?
C35 C36 1.517(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C39 1.391(13) . ?
C38 C43 1.384(14) . ?
C39 C40 1.308(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.416(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(16) . ?
C41 C44 1.698(15) . ?
C42 C43 1.418(14) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.186 1128 548 ' '
