#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323380.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_4323380
loop_
_publ_author_name
'Enrique Colacio'
'Rafael Cuesta'
'Mustapha Ghazi'
'M. Angeles Huertas'
'Jose M. Moreno'
'Antonio Navarrete'
_publ_contact_author
;
     J.M. Moreno
     Departamento de Química Inorgánica.
     Facultad de Ciencias.
     Universidad de Granada
     18071-Granada
     SPAIN
;
_publ_contact_author_email       jmoreno@goliat.ugr.es
_publ_contact_author_fax         34-58-243322
_publ_contact_author_phone       34-58-243236
_publ_section_title
;
 Metal-Purine Interactions: Homo- and Heterodinuclear Platinum(II) and/or
 Palladium(II) Complexes of 8-Thiotheophylline. Crystal Structures of
 [Pt(μ-TT)(dppm)]2.2DMSO and [(dppm)Pt(μ-TT)2Pd(dppm)].7H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1652
_journal_page_last               1656
_journal_paper_doi               10.1021/ic961288p
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C68 H68 N8 O6 P4 Pt2 S4'
_chemical_formula_weight         1735.60
_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
_cell_angle_alpha                96.89(3)
_cell_angle_beta                 103.53(3)
_cell_angle_gamma                106.43(3)
_cell_formula_units_Z            2
_cell_length_a                   12.949(3)
_cell_length_b                   13.009(3)
_cell_length_c                   22.980(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      7.5
_cell_volume                     3537.3(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'w/2-tita 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6976
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_time  7200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_type   'empirical phi scan '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         -0.170
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+38.7095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1199
_refine_ls_wR_factor_obs         0.1037
_reflns_number_observed          5411
_reflns_number_total             6597
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961288p_1.cif
_cod_data_source_block           C68H68N8O6P4Pt2S4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+38.7095P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+38.7095P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3537.3(14)
_cod_database_code               4323380
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.17159(4) 0.48576(4) 0.33806(2) 0.0358(2) Uani 1 d . .
Pt2 Pt 0.15661(4) 0.32594(4) 0.16419(2) 0.0352(2) Uani 1 d . .
P1 P 0.1054(3) 0.3838(3) 0.40114(15) 0.0408(8) Uani 1 d . .
P2 P 0.0394(3) 0.5496(3) 0.3643(2) 0.0462(9) Uani 1 d . .
P3 P 0.1892(3) 0.1673(3) 0.1377(2) 0.0433(8) Uani 1 d . .
P4 P -0.0077(2) 0.2061(2) 0.10725(15) 0.0386(8) Uani 1 d . .
S8 S 0.3108(3) 0.4064(3) 0.32843(14) 0.0450(8) Uani 1 d . .
C8 C 0.3676(10) 0.4614(9) 0.2720(6) 0.037(3) Uani 1 d . .
N7 N 0.3187(7) 0.4238(8) 0.2118(4) 0.036(2) Uani 1 d . .
N9 N 0.4668(7) 0.5448(8) 0.2857(5) 0.041(2) Uani 1 d . .
C4 C 0.4747(10) 0.5604(10) 0.2292(6) 0.042(3) Uani 1 d . .
C5 C 0.3890(10) 0.4886(10) 0.1837(6) 0.038(3) Uani 1 d . .
C6 C 0.3746(11) 0.4959(11) 0.1223(7) 0.049(3) Uani 1 d . .
O6 O 0.2985(8) 0.4397(8) 0.0774(4) 0.069(3) Uani 1 d . .
N3 N 0.4630(9) 0.5826(9) 0.1139(5) 0.053(3) Uani 1 d . .
C3 C 0.4544(14) 0.5995(13) 0.0516(7) 0.084(5) Uani 1 d . .
H3A H 0.5179(14) 0.6599(13) 0.0520(7) 0.080 Uiso 1 d R .
H3B H 0.4540(14) 0.5349(13) 0.0263(7) 0.080 Uiso 1 d R .
H3C H 0.3866(14) 0.6156(13) 0.0356(7) 0.080 Uiso 1 d R .
C2 C 0.5516(12) 0.6561(11) 0.1593(7) 0.051(4) Uani 1 d . .
O2 O 0.6216(9) 0.7296(9) 0.1480(5) 0.086(3) Uani 1 d . .
N1 N 0.5589(8) 0.6433(9) 0.2179(6) 0.054(3) Uani 1 d . .
C1 C 0.6499(12) 0.7188(12) 0.2678(7) 0.081(5) Uani 1 d . .
H1A H 0.6994(12) 0.7700(12) 0.2516(7) 0.080 Uiso 1 d R .
H1B H 0.6199(12) 0.7576(12) 0.2942(7) 0.080 Uiso 1 d R .
H1C H 0.6906(12) 0.6784(12) 0.2905(7) 0.080 Uiso 1 d R .
S18 S 0.0933(3) 0.4779(2) 0.17279(14) 0.0424(8) Uani 1 d . .
C18 C 0.2013(10) 0.5858(9) 0.2239(6) 0.038(3) Uani 1 d . .
N17 N 0.2255(7) 0.5967(7) 0.2861(4) 0.033(2) Uani 1 d . .
N19 N 0.2663(8) 0.6693(8) 0.2053(5) 0.040(2) Uani 1 d . .
C15 C 0.3144(10) 0.6930(9) 0.3077(6) 0.037(3) Uani 1 d . .
C14 C 0.3356(11) 0.7336(10) 0.2586(7) 0.046(3) Uani 1 d . .
N13 N 0.4243(9) 0.8289(9) 0.2648(6) 0.057(3) Uani 1 d . .
C13 C 0.4440(12) 0.8691(12) 0.2109(7) 0.075(5) Uani 1 d . .
H13A H 0.3904(12) 0.8213(12) 0.1747(7) 0.080 Uiso 1 d R .
H13B H 0.4372(12) 0.9409(12) 0.2132(7) 0.080 Uiso 1 d R .
H13C H 0.5184(12) 0.8725(12) 0.2096(7) 0.080 Uiso 1 d R .
C2 C 0.4911(12) 0.8830(12) 0.3230(9) 0.065(4) Uani 1 d . .
O12 O 0.5706(9) 0.9667(9) 0.3280(6) 0.104(4) Uani 1 d . .
N11 N 0.4665(10) 0.8393(10) 0.3711(6) 0.069(3) Uani 1 d . .
C11 C 0.5390(16) 0.9001(14) 0.4313(8) 0.110(6) Uani 1 d . .
H11A H 0.5937(16) 0.9646(14) 0.4275(8) 0.080 Uiso 1 d R .
H11B H 0.4941(16) 0.9207(14) 0.4554(8) 0.080 Uiso 1 d R .
H11C H 0.5766(16) 0.8541(14) 0.4508(8) 0.080 Uiso 1 d R .
C16 C 0.3817(11) 0.7416(11) 0.3685(7) 0.053(4) Uani 1 d . .
O16 O 0.3745(8) 0.7086(8) 0.4161(5) 0.076(3) Uani 1 d . .
C12 C 0.0327(11) 0.4763(11) 0.4264(6) 0.058(4) Uani 1 d . .
H12A H 0.0728(11) 0.5221(11) 0.4659(6) 0.080 Uiso 1 d R .
H12B H -0.0430(11) 0.4377(11) 0.4254(6) 0.080 Uiso 1 d R .
C34 C 0.0520(10) 0.1031(9) 0.0799(6) 0.048(3) Uani 1 d . .
H34A H 0.0137(10) 0.0306(9) 0.0839(6) 0.080 Uiso 1 d R .
H34B H 0.0572(10) 0.1036(9) 0.0389(6) 0.080 Uiso 1 d R .
C111 C 0.0060(8) 0.2496(6) 0.3690(4) 0.076(2) Uiso 1 d G .
C112 C 0.0334(7) 0.1822(8) 0.3277(4) 0.076(2) Uiso 1 d G .
C113 C -0.0341(8) 0.0738(7) 0.3057(4) 0.076(2) Uiso 1 d G .
C114 C -0.1290(7) 0.0329(6) 0.3249(4) 0.076(2) Uiso 1 d G .
C115 C -0.1565(7) 0.1003(8) 0.3663(4) 0.076(2) Uiso 1 d G .
C116 C -0.0890(8) 0.2087(7) 0.3883(4) 0.076(2) Uiso 1 d G .
H11D H 0.0993(9) 0.2106(11) 0.3143(6) 0.080 Uiso 1 d G .
H11E H -0.0151(12) 0.0270(10) 0.2770(6) 0.080 Uiso 1 d G .
H11F H -0.1759(10) -0.0423(7) 0.3096(6) 0.080 Uiso 1 d G .
H11G H -0.2224(9) 0.0719(11) 0.3797(6) 0.080 Uiso 1 d G .
H11H H -0.1080(12) 0.2555(10) 0.4170(6) 0.080 Uiso 1 d G .
C121 C 0.2025(7) 0.3677(8) 0.4674(4) 0.069(2) Uiso 1 d G .
C122 C 0.3121(8) 0.4390(7) 0.4865(4) 0.069(2) Uiso 1 d G .
C123 C 0.3881(6) 0.4287(7) 0.5374(4) 0.069(2) Uiso 1 d G .
C124 C 0.3545(7) 0.3471(8) 0.5694(3) 0.069(2) Uiso 1 d G .
C125 C 0.2450(7) 0.2757(7) 0.5504(4) 0.069(2) Uiso 1 d G .
C126 C 0.1690(6) 0.2861(7) 0.4994(4) 0.069(2) Uiso 1 d G .
H12C H 0.3354(11) 0.4957(9) 0.4643(6) 0.080 Uiso 1 d G .
H12D H 0.4641(6) 0.4782(9) 0.5506(6) 0.080 Uiso 1 d G .
H12E H 0.4072(9) 0.3399(11) 0.6048(4) 0.080 Uiso 1 d G .
H12F H 0.2217(10) 0.2191(9) 0.5726(5) 0.080 Uiso 1 d G .
H12G H 0.0929(6) 0.2366(9) 0.4862(6) 0.080 Uiso 1 d G .
C211 C -0.1009(6) 0.5095(8) 0.3124(4) 0.070(2) Uiso 1 d G .
C212 C -0.1146(6) 0.4891(8) 0.2498(4) 0.070(2) Uiso 1 d G .
C213 C -0.2210(8) 0.4603(8) 0.2092(3) 0.070(2) Uiso 1 d G .
C214 C -0.3137(6) 0.4519(8) 0.2312(4) 0.070(2) Uiso 1 d G .
C215 C -0.3001(6) 0.4723(8) 0.2937(4) 0.070(2) Uiso 1 d G .
C216 C -0.1937(8) 0.5011(8) 0.3343(3) 0.070(2) Uiso 1 d G .
H21A H -0.0502(8) 0.4949(12) 0.2346(6) 0.080 Uiso 1 d G .
H21B H -0.2304(11) 0.4461(11) 0.1658(3) 0.080 Uiso 1 d G .
H21C H -0.3876(7) 0.4319(12) 0.2030(5) 0.080 Uiso 1 d G .
H21D H -0.3645(8) 0.4665(12) 0.3090(6) 0.080 Uiso 1 d G .
H21E H -0.1842(11) 0.5153(12) 0.3778(3) 0.080 Uiso 1 d G .
C221 C 0.0712(10) 0.6932(7) 0.3942(5) 0.101(2) Uiso 1 d G .
C222 C 0.0095(8) 0.7553(10) 0.3671(4) 0.101(2) Uiso 1 d G .
C223 C 0.0386(9) 0.8660(9) 0.3914(5) 0.101(2) Uiso 1 d G .
C224 C 0.1294(10) 0.9147(7) 0.4430(5) 0.101(2) Uiso 1 d G .
C225 C 0.1911(8) 0.8526(10) 0.4701(4) 0.101(2) Uiso 1 d G .
C226 C 0.1620(10) 0.7419(9) 0.4457(5) 0.101(2) Uiso 1 d G .
H22A H -0.0535(11) 0.7215(13) 0.3313(6) 0.080 Uiso 1 d G .
H22B H -0.0042(13) 0.9091(13) 0.3726(7) 0.080 Uiso 1 d G .
H22C H 0.1496(14) 0.9916(7) 0.4599(7) 0.080 Uiso 1 d G .
H22D H 0.2541(11) 0.8864(13) 0.5059(6) 0.080 Uiso 1 d G .
H22E H 0.2048(13) 0.6988(13) 0.4646(8) 0.080 Uiso 1 d G .
C311 C 0.2000(8) 0.0789(7) 0.1918(4) 0.067(2) Uiso 1 d G .
C312 C 0.1779(8) -0.0322(7) 0.1712(3) 0.067(2) Uiso 1 d G .
C313 C 0.1864(8) -0.1006(5) 0.2129(4) 0.067(2) Uiso 1 d G .
C314 C 0.2170(8) -0.0579(7) 0.2751(4) 0.067(2) Uiso 1 d G .
C315 C 0.2392(8) 0.0531(7) 0.2957(3) 0.067(2) Uiso 1 d G .
C316 C 0.2307(8) 0.1215(5) 0.2540(4) 0.067(2) Uiso 1 d G .
H31A H 0.1567(12) -0.0618(10) 0.1279(3) 0.080 Uiso 1 d G .
H31B H 0.1711(12) -0.1777(6) 0.1986(5) 0.080 Uiso 1 d G .
H31C H 0.2230(12) -0.1054(9) 0.3041(5) 0.080 Uiso 1 d G .
H31D H 0.2604(12) 0.0827(10) 0.3390(3) 0.080 Uiso 1 d G .
H31E H 0.2460(12) 0.1986(6) 0.2683(6) 0.080 Uiso 1 d G .
C321 C 0.3008(9) 0.1676(10) 0.1026(5) 0.100(2) Uiso 1 d G .
C322 C 0.2863(8) 0.1712(10) 0.0411(5) 0.100(2) Uiso 1 d G .
C323 C 0.3740(10) 0.1739(9) 0.0155(4) 0.100(2) Uiso 1 d G .
C324 C 0.4762(8) 0.1731(9) 0.0514(5) 0.100(2) Uiso 1 d G .
C325 C 0.4907(8) 0.1695(9) 0.1129(5) 0.100(2) Uiso 1 d G .
C326 C 0.4030(10) 0.1667(9) 0.1385(4) 0.100(2) Uiso 1 d G .
H32A H 0.2153(9) 0.1718(14) 0.0162(7) 0.080 Uiso 1 d G .
H32B H 0.3640(14) 0.1764(14) -0.0272(4) 0.080 Uiso 1 d G .
H32C H 0.5371(11) 0.1750(14) 0.0336(7) 0.080 Uiso 1 d G .
H32D H 0.5617(9) 0.1689(14) 0.1378(7) 0.080 Uiso 1 d G .
H32E H 0.4130(14) 0.1642(14) 0.1812(4) 0.080 Uiso 1 d G .
C411 C -0.1086(6) 0.1477(7) 0.1468(4) 0.0601(15) Uiso 1 d G .
C412 C -0.1282(7) 0.2213(5) 0.1885(4) 0.0601(15) Uiso 1 d G .
C413 C -0.2139(7) 0.1853(6) 0.2156(4) 0.0601(15) Uiso 1 d G .
C414 C -0.2798(6) 0.0759(7) 0.2008(4) 0.0601(15) Uiso 1 d G .
C415 C -0.2601(7) 0.0024(5) 0.1591(4) 0.0601(15) Uiso 1 d G .
C416 C -0.1745(7) 0.0383(6) 0.1320(4) 0.0601(15) Uiso 1 d G .
H41A H -0.0824(9) 0.2972(5) 0.1988(6) 0.080 Uiso 1 d G .
H41B H -0.2275(10) 0.2364(8) 0.2445(5) 0.080 Uiso 1 d G .
H41C H -0.3392(8) 0.0509(9) 0.2196(5) 0.080 Uiso 1 d G .
H41D H -0.3059(9) -0.0736(5) 0.1488(6) 0.080 Uiso 1 d G .
H41E H -0.1608(10) -0.0127(8) 0.1031(5) 0.080 Uiso 1 d G .
C421 C -0.0869(8) 0.2416(8) 0.0416(4) 0.074(2) Uiso 1 d G .
C422 C -0.0372(6) 0.3333(7) 0.0202(4) 0.074(2) Uiso 1 d G .
C423 C -0.0973(8) 0.3599(7) -0.0310(4) 0.074(2) Uiso 1 d G .
C424 C -0.2072(7) 0.2949(8) -0.0608(4) 0.074(2) Uiso 1 d G .
C425 C -0.2569(6) 0.2032(7) -0.0394(4) 0.074(2) Uiso 1 d G .
C426 C -0.1967(8) 0.1766(7) 0.0118(4) 0.074(2) Uiso 1 d G .
H42A H 0.0391(7) 0.3784(10) 0.0409(6) 0.080 Uiso 1 d G .
H42B H -0.0628(10) 0.4236(8) -0.0458(6) 0.080 Uiso 1 d G .
H42C H -0.2489(10) 0.3134(11) -0.0963(5) 0.080 Uiso 1 d G .
H42D H -0.3331(7) 0.1581(10) -0.0601(6) 0.080 Uiso 1 d G .
H42E H -0.2312(11) 0.1129(8) 0.0266(6) 0.080 Uiso 1 d G .
S1D S 0.0671(4) 0.2514(4) 0.8932(2) 0.102(2) Uani 1 d . .
O1D O 0.0841(10) 0.1646(9) 0.9268(5) 0.099(4) Uani 1 d . .
C1D C 0.1797(18) 0.3671(17) 0.9278(10) 0.139(8) Uiso 1 d . .
H1D H 0.1763(18) 0.3940(17) 0.9679(10) 0.080 Uiso 1 d R .
H1E H 0.2476(18) 0.3492(17) 0.9311(10) 0.080 Uiso 1 d R .
H1F H 0.1786(18) 0.4222(17) 0.9037(10) 0.080 Uiso 1 d R .
C2D C 0.1018(16) 0.2282(15) 0.8231(8) 0.106(6) Uiso 1 d . .
H2A H 0.0456(16) 0.1641(15) 0.7967(8) 0.080 Uiso 1 d R .
H2B H 0.1046(16) 0.2899(15) 0.8038(8) 0.080 Uiso 1 d R .
H2C H 0.1735(16) 0.2169(15) 0.8312(8) 0.080 Uiso 1 d R .
S2D S 0.6326(11) 0.2393(11) 0.4145(6) 0.139(6) Uiso 0.540(14) d P .
S2DA S 0.6200(8) 0.3253(8) 0.3929(4) 0.078(4) Uiso 0.460(14) d P .
O2D O 0.7324(14) 0.3350(13) 0.4293(7) 0.144(5) Uiso 1 d . .
C21D C 0.5249(19) 0.2581(20) 0.4314(11) 0.153(9) Uiso 1 d . .
H11J H 0.5375(19) 0.2702(20) 0.4749(11) 0.080 Uiso 1 d R .
H11K H 0.5102(19) 0.3199(20) 0.4166(11) 0.080 Uiso 1 d R .
H11L H 0.4616(19) 0.1936(20) 0.4126(11) 0.080 Uiso 1 d R .
C22D C 0.5753(19) 0.2180(19) 0.3296(9) 0.145(8) Uiso 1 d . .
H12J H 0.6301(19) 0.2067(19) 0.3100(9) 0.080 Uiso 1 d R .
H12K H 0.5087(19) 0.1553(19) 0.3156(9) 0.080 Uiso 1 d R .
H12H H 0.5573(19) 0.2817(19) 0.3196(9) 0.080 Uiso 1 d 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'
P P 0.1023 0.0942 '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
N17 Pt1 P1 171.8(3) . . ?
N17 Pt1 P2 99.2(2) . . ?
P1 Pt1 P2 73.36(12) . . ?
N17 Pt1 S8 90.8(2) . . ?
P1 Pt1 S8 96.36(11) . . ?
P2 Pt1 S8 168.90(11) . . ?
N7 Pt2 P4 172.4(3) . . ?
N7 Pt2 P3 99.6(3) . . ?
P4 Pt2 P3 73.34(12) . . ?
N7 Pt2 S18 90.5(3) . . ?
P4 Pt2 S18 96.28(11) . . ?
P3 Pt2 S18 168.25(11) . . ?
C111 P1 C121 105.3(5) . . ?
C111 P1 C12 109.5(6) . . ?
C121 P1 C12 108.8(5) . . ?
C111 P1 Pt1 118.6(4) . . ?
C121 P1 Pt1 119.4(3) . . ?
C12 P1 Pt1 94.3(4) . . ?
C111 P1 P2 115.3(4) . . ?
C121 P1 P2 135.8(4) . . ?
C12 P1 P2 42.2(4) . . ?
Pt1 P1 P2 53.91(10) . . ?
C221 P2 C211 104.2(5) . . ?
C221 P2 C12 108.6(6) . . ?
C211 P2 C12 107.9(6) . . ?
C221 P2 Pt1 120.6(4) . . ?
C211 P2 Pt1 120.1(3) . . ?
C12 P2 Pt1 94.0(4) . . ?
C221 P2 P1 136.6(4) . . ?
C211 P2 P1 115.1(4) . . ?
C12 P2 P1 43.1(4) . . ?
Pt1 P2 P1 52.73(10) . . ?
C311 P3 C321 104.9(5) . . ?
C311 P3 C34 107.2(5) . . ?
C321 P3 C34 109.6(6) . . ?
C311 P3 Pt2 119.7(3) . . ?
C321 P3 Pt2 119.6(4) . . ?
C34 P3 Pt2 94.6(4) . . ?
C311 P3 P4 115.3(3) . . ?
C321 P3 P4 136.2(4) . . ?
C34 P3 P4 43.2(4) . . ?
Pt2 P3 P4 52.88(10) . . ?
C411 P4 C421 105.3(4) . . ?
C411 P4 C34 110.4(5) . . ?
C421 P4 C34 108.2(5) . . ?
C411 P4 Pt2 117.1(3) . . ?
C421 P4 Pt2 119.5(3) . . ?
C34 P4 Pt2 95.6(4) . . ?
C411 P4 P3 116.4(3) . . ?
C421 P4 P3 135.3(4) . . ?
C34 P4 P3 43.3(4) . . ?
Pt2 P4 P3 53.77(10) . . ?
C8 S8 Pt1 106.4(4) . . ?
N7 C8 N9 114.0(10) . . ?
N7 C8 S8 123.1(9) . . ?
N9 C8 S8 122.9(10) . . ?
C8 N7 C5 104.9(9) . . ?
C8 N7 Pt2 131.1(8) . . ?
C5 N7 Pt2 121.8(8) . . ?
C4 N9 C8 101.9(9) . . ?
C5 C4 N9 112.7(11) . . ?
C5 C4 N1 122.5(12) . . ?
N9 C4 N1 124.8(12) . . ?
C4 C5 C6 122.4(13) . . ?
C4 C5 N7 106.4(10) . . ?
C6 C5 N7 130.7(12) . . ?
O6 C6 C5 128.8(12) . . ?
O6 C6 N3 118.9(12) . . ?
C5 C6 N3 112.3(12) . . ?
C2 N3 C3 116.7(12) . . ?
C2 N3 C6 126.4(11) . . ?
C3 N3 C6 116.8(12) . . ?
O2 C2 N3 121.9(14) . . ?
O2 C2 N1 120.7(14) . . ?
N3 C2 N1 117.4(11) . . ?
C2 N1 C4 119.0(11) . . ?
C2 N1 C1 119.9(12) . . ?
C4 N1 C1 121.1(12) . . ?
C18 S18 Pt2 107.8(4) . . ?
N19 C18 N17 113.9(10) . . ?
N19 C18 S18 122.3(9) . . ?
N17 C18 S18 123.7(9) . . ?
C15 N17 C18 103.7(9) . . ?
C15 N17 Pt1 125.2(8) . . ?
C18 N17 Pt1 130.0(8) . . ?
C14 N19 C18 102.5(10) . . ?
C14 C15 N17 107.4(10) . . ?
C14 C15 C16 122.8(13) . . ?
N17 C15 C16 129.6(12) . . ?
N19 C14 C15 112.5(11) . . ?
N19 C14 N13 125.7(13) . . ?
C15 C14 N13 121.8(13) . . ?
C2 N13 C14 118.6(13) . . ?
C2 N13 C13 121.6(13) . . ?
C14 N13 C13 119.8(12) . . ?
O12 C2 N11 124.2(15) . . ?
O12 C2 N13 118.1(17) . . ?
N11 C2 N13 117.7(13) . . ?
C2 N11 C16 127.1(12) . . ?
C2 N11 C11 115.3(14) . . ?
C16 N11 C11 117.6(15) . . ?
O16 C16 N11 119.5(13) . . ?
O16 C16 C15 128.5(13) . . ?
N11 C16 C15 111.9(13) . . ?
P2 C12 P1 94.7(6) . . ?
P3 C34 P4 93.5(5) . . ?
C112 C111 C116 120.0 . . ?
C112 C111 P1 116.9(6) . . ?
C116 C111 P1 122.8(6) . . ?
C111 C112 C113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 P1 119.0(5) . . ?
C126 C121 P1 121.0(5) . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 P2 119.0(5) . . ?
C216 C211 P2 121.0(5) . . ?
C211 C212 C213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C215 C214 C213 120.0 . . ?
C214 C215 C216 120.0 . . ?
C215 C216 C211 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 P2 122.3(7) . . ?
C226 C221 P2 117.7(7) . . ?
C221 C222 C223 120.0 . . ?
C224 C223 C222 120.0 . . ?
C223 C224 C225 120.0 . . ?
C226 C225 C224 120.0 . . ?
C225 C226 C221 120.0 . . ?
C312 C311 C316 120.0 . . ?
C312 C311 P3 119.9(5) . . ?
C316 C311 P3 120.1(5) . . ?
C313 C312 C311 120.0 . . ?
C312 C313 C314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C314 C315 C316 120.0 . . ?
C315 C316 C311 120.0 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 P3 121.0(7) . . ?
C326 C321 P3 118.9(7) . . ?
C323 C322 C321 120.0 . . ?
C322 C323 C324 120.0 . . ?
C325 C324 C323 120.0 . . ?
C324 C325 C326 120.0 . . ?
C325 C326 C321 120.0 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 P4 116.2(5) . . ?
C416 C411 P4 123.4(5) . . ?
C411 C412 C413 120.0 . . ?
C414 C413 C412 120.0 . . ?
C413 C414 C415 120.0 . . ?
C416 C415 C414 120.0 . . ?
C415 C416 C411 120.0 . . ?
C422 C421 C426 120.0 . . ?
C422 C421 P4 119.8(5) . . ?
C426 C421 P4 120.2(6) . . ?
C421 C422 C423 120.0 . . ?
C424 C423 C422 120.0 . . ?
C425 C424 C423 120.0 . . ?
C424 C425 C426 120.0 . . ?
C425 C426 C421 120.0 . . ?
O1D S1D C1D 106.6(9) . . ?
O1D S1D C2D 108.3(8) . . ?
C1D S1D C2D 96.8(10) . . ?
S2DA S2D O2D 63.5(9) . . ?
S2DA S2D C21D 74.1(11) . . ?
O2D S2D C21D 116.3(14) . . ?
S2DA S2D C22D 63.8(10) . . ?
O2D S2D C22D 103.9(12) . . ?
C21D S2D C22D 96.7(13) . . ?
S2D S2DA O2D 63.0(9) . . ?
S2D S2DA C22D 73.9(10) . . ?
O2D S2DA C22D 109.9(11) . . ?
S2D S2DA C21D 60.6(10) . . ?
O2D S2DA C21D 106.7(11) . . ?
C22D S2DA C21D 95.3(12) . . ?
S2D O2D S2DA 53.5(8) . . ?
S2D C21D S2DA 45.3(8) . . ?
S2DA C22D S2D 42.3(7) . . ?
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 N17 2.057(9) . ?
Pt1 P1 2.235(3) . ?
Pt1 P2 2.270(3) . ?
Pt1 S8 2.355(3) . ?
Pt2 N7 2.074(9) . ?
Pt2 P4 2.236(3) . ?
Pt2 P3 2.262(3) . ?
Pt2 S18 2.349(3) . ?
P1 C111 1.795(8) . ?
P1 C121 1.810(7) . ?
P1 C12 1.844(12) . ?
P1 P2 2.691(5) . ?
P2 C221 1.804(9) . ?
P2 C211 1.816(7) . ?
P2 C12 1.814(13) . ?
P3 C311 1.800(7) . ?
P3 C321 1.812(9) . ?
P3 C34 1.847(12) . ?
P3 P4 2.686(4) . ?
P4 C411 1.808(7) . ?
P4 C421 1.804(7) . ?
P4 C34 1.843(12) . ?
S8 C8 1.762(12) . ?
C8 N7 1.344(14) . ?
C8 N9 1.366(14) . ?
N7 C5 1.388(14) . ?
N9 C4 1.360(15) . ?
C4 C5 1.35(2) . ?
C4 N1 1.40(2) . ?
C5 C6 1.40(2) . ?
C6 O6 1.228(15) . ?
C6 N3 1.43(2) . ?
N3 C2 1.38(2) . ?
N3 C3 1.46(2) . ?
C2 O2 1.218(14) . ?
C2 N1 1.36(2) . ?
N1 C1 1.45(2) . ?
S18 C18 1.742(12) . ?
C18 N19 1.355(14) . ?
C18 N17 1.370(14) . ?
N17 C15 1.381(14) . ?
N19 C14 1.35(2) . ?
C15 C14 1.35(2) . ?
C15 C16 1.42(2) . ?
C14 N13 1.40(2) . ?
N13 C2 1.39(2) . ?
N13 C13 1.45(2) . ?
C2 O12 1.24(2) . ?
C2 N11 1.36(2) . ?
N11 C16 1.41(2) . ?
N11 C11 1.46(2) . ?
C16 O16 1.24(2) . ?
C111 C112 1.39 . ?
C111 C116 1.39 . ?
C112 C113 1.39 . ?
C113 C114 1.39 . ?
C114 C115 1.39 . ?
C115 C116 1.39 . ?
C121 C122 1.39 . ?
C121 C126 1.39 . ?
C122 C123 1.39 . ?
C123 C124 1.39 . ?
C124 C125 1.39 . ?
C125 C126 1.39 . ?
C211 C212 1.39 . ?
C211 C216 1.39 . ?
C212 C213 1.39 . ?
C213 C214 1.39 . ?
C214 C215 1.39 . ?
C215 C216 1.39 . ?
C221 C222 1.39 . ?
C221 C226 1.39 . ?
C222 C223 1.39 . ?
C223 C224 1.39 . ?
C224 C225 1.39 . ?
C225 C226 1.39 . ?
C311 C312 1.39 . ?
C311 C316 1.39 . ?
C312 C313 1.39 . ?
C313 C314 1.39 . ?
C314 C315 1.39 . ?
C315 C316 1.39 . ?
C321 C322 1.39 . ?
C321 C326 1.39 . ?
C322 C323 1.39 . ?
C323 C324 1.39 . ?
C324 C325 1.39 . ?
C325 C326 1.39 . ?
C411 C412 1.39 . ?
C411 C416 1.39 . ?
C412 C413 1.39 . ?
C413 C414 1.39 . ?
C414 C415 1.39 . ?
C415 C416 1.39 . ?
C421 C422 1.39 . ?
C421 C426 1.39 . ?
C422 C423 1.39 . ?
C423 C424 1.39 . ?
C424 C425 1.39 . ?
C425 C426 1.39 . ?
S1D O1D 1.480(11) . ?
S1D C1D 1.72(2) . ?
S1D C2D 1.78(2) . ?
S2D S2DA 1.311(14) . ?
S2D O2D 1.45(2) . ?
S2D C21D 1.61(2) . ?
S2D C22D 1.87(2) . ?
S2DA O2D 1.46(2) . ?
S2DA C22D 1.75(2) . ?
S2DA C21D 1.77(2) . ?
