#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:45:24 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/01/8000111.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_8000111
loop_
_publ_author_name
'Igashira-Kamiyama, Asako'
'Fujioka, Junji'
'Kodama, Tomoki'
'Kawamoto, Tatsuya'
'Konno, Takumi'
_publ_section_title
;
 Anion-controlled Preparation of Chiral S-Bridged CoIIIPtII2 and
 CoIII2PtII2 Complexes Consisting of
 [Co(D-penicillaminato-N,O,S)2]− and [Pt(CH3NH2)2]2+ Units
;
_journal_issue                   5
_journal_name_full               'Chemistry Letters'
_journal_page_first              522
_journal_paper_doi               10.1246/cl.2006.522
_journal_volume                  35
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_sum            'C24 H72 Cl6 Co2 N8 Na4 O40 Pt2 S4'
_chemical_formula_weight         2053.84
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8286(16)
_cell_length_b                   20.198(2)
_cell_length_c                   29.719(3)
_cell_measurement_reflns_used    50876
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     6500.0(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            62387
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    5.296
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.3088
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            greenish-brown
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0154P)²+8.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                13868
_reflns_number_total             14863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-522sup1.cif
_cod_data_source_block           '[2](ClO4)2'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-09-03

The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6500.0(14)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               8000111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
_atom_site_attached_hydrogens
Pt1 Pt 0.628879(17) 0.363200(9) 0.256370(6) 0.01336(5) Uani 1 1 d . E . 0
Pt2 Pt 0.794246(17) 0.491071(9) 0.271180(6) 0.01263(5) Uani 1 1 d . E . 0
Co1 Co 0.72515(6) 0.38978(3) 0.38134(2) 0.01342(14) Uani 1 1 d . . . 0
Co2 Co 0.69553(7) 0.46550(3) 0.14705(2) 0.01508(14) Uani 1 1 d . . . 0
S1 S 0.72694(11) 0.32172(6) 0.32042(4) 0.0144(2) Uani 1 1 d . E . 0
S2 S 0.71540(11) 0.48783(6) 0.34373(4) 0.0139(2) Uani 1 1 d . E . 0
S3 S 0.55374(11) 0.42555(6) 0.19624(4) 0.0156(2) Uani 1 1 d . E . 0
S4 S 0.85289(11) 0.47368(6) 0.19683(4) 0.0145(2) Uani 1 1 d . E . 0
N1 N 0.7130(4) 0.3082(2) 0.41729(14) 0.0194(9) Uani 1 1 d . E . 0
H1 H 0.7847 0.2838 0.4157 0.023 Uiso 1 1 calc R . . 0
H2 H 0.6955 0.3174 0.4469 0.023 Uiso 1 1 calc R . . 0
N2 N 0.7380(4) 0.4465(2) 0.43436(13) 0.0188(9) Uani 1 1 d . E . 0
H3 H 0.6667 0.4705 0.4386 0.023 Uiso 1 1 calc R . . 0
H4 H 0.7540 0.4220 0.4598 0.023 Uiso 1 1 calc R . . 0
N3 N 0.5662(4) 0.4529(2) 0.10183(14) 0.0210(10) Uani 1 1 d . E . 0
H5 H 0.5019 0.4819 0.1063 0.025 Uiso 1 1 calc R . . 0
H6 H 0.5969 0.4585 0.0732 0.025 Uiso 1 1 calc R . . 0
N4 N 0.8146(4) 0.5046(2) 0.10496(13) 0.0190(9) Uani 1 1 d . F . 0
H7 H 0.8798 0.4765 0.0998 0.023 Uiso 1 1 calc R . . 0
H8 H 0.7777 0.5150 0.0780 0.023 Uiso 1 1 calc R . . 0
N5 N 0.4891(4) 0.4072(2) 0.29245(13) 0.0162(9) Uani 1 1 d . . . 0
H9 H 0.5086 0.4056 0.3226 0.019 Uiso 1 1 calc R A 1 0
H10 H 0.4841 0.4511 0.2843 0.019 Uiso 1 1 calc R A 1 0
N6 N 0.7614(4) 0.3145(2) 0.21912(14) 0.0194(9) Uani 1 1 d . . . 0
H11 H 0.7659 0.3345 0.1914 0.023 Uiso 1 1 calc R B 1 0
H12 H 0.8364 0.3207 0.2330 0.023 Uiso 1 1 calc R B 1 0
N7 N 0.6512(3) 0.55509(18) 0.25610(13) 0.0140(8) Uani 1 1 d . . . 0
H13 H 0.6418 0.5560 0.2253 0.017 Uiso 1 1 calc R C 1 0
H14 H 0.5797 0.5379 0.2680 0.017 Uiso 1 1 calc R C 1 0
N8 N 0.9430(4) 0.4328(2) 0.28703(14) 0.0188(9) Uani 1 1 d . . . 0
H15 H 0.9337 0.4183 0.3162 0.023 Uiso 1 1 calc R D 1 0
H16 H 0.9415 0.3961 0.2687 0.023 Uiso 1 1 calc R D 1 0
C1 C 0.6529(4) 0.2483(2) 0.34868(17) 0.0180(11) Uani 1 1 d . . . 0
C2 C 0.6085(5) 0.2731(2) 0.39505(17) 0.0192(11) Uani 1 1 d . E . 0
H17 H 0.5792 0.2354 0.4140 0.023 Uiso 1 1 calc R . . 0
C3 C 0.5078(5) 0.3255(2) 0.39033(17) 0.0177(11) Uani 1 1 d . . . 0
C4 C 0.7527(5) 0.1954(3) 0.3535(2) 0.0294(13) Uani 1 1 d . E . 0
H18 H 0.7528 0.1671 0.3267 0.035 Uiso 1 1 calc R . . 0
H19 H 0.7358 0.1684 0.3802 0.035 Uiso 1 1 calc R . . 0
H20 H 0.8335 0.2167 0.3567 0.035 Uiso 1 1 calc R . . 0
C5 C 0.5447(5) 0.2197(3) 0.32084(19) 0.0263(12) Uani 1 1 d . E . 0
H21 H 0.4676 0.2414 0.3298 0.032 Uiso 1 1 calc R . . 0
H22 H 0.5382 0.1720 0.3263 0.032 Uiso 1 1 calc R . . 0
H23 H 0.5598 0.2276 0.2888 0.032 Uiso 1 1 calc R . . 0
C6 C 0.8007(5) 0.5391(2) 0.38632(16) 0.0174(10) Uani 1 1 d . . . 0
C7 C 0.8425(4) 0.4900(3) 0.42316(15) 0.0184(10) Uani 1 1 d . E . 0
H24 H 0.8713 0.5143 0.4505 0.022 Uiso 1 1 calc R . . 0
C8 C 0.9429(5) 0.4451(2) 0.40569(17) 0.0185(11) Uani 1 1 d . . . 0
C9 C 0.7067(6) 0.5884(3) 0.40574(18) 0.0342(15) Uani 1 1 d . E . 0
H25 H 0.7077 0.6292 0.3879 0.041 Uiso 1 1 calc R . . 0
H26 H 0.7284 0.5986 0.4370 0.041 Uiso 1 1 calc R . . 0
H27 H 0.6239 0.5688 0.4047 0.041 Uiso 1 1 calc R . . 0
C10 C 0.9087(5) 0.5782(3) 0.36567(19) 0.0281(13) Uani 1 1 d . E . 0
H28 H 0.9842 0.5515 0.3672 0.034 Uiso 1 1 calc R . . 0
H29 H 0.9207 0.6195 0.3825 0.034 Uiso 1 1 calc R . . 0
H30 H 0.8901 0.5885 0.3342 0.034 Uiso 1 1 calc R . . 0
C11 C 0.4573(5) 0.3789(3) 0.15419(17) 0.0203(11) Uani 1 1 d . . . 0
C12 C 0.5271(5) 0.3841(2) 0.10938(16) 0.0168(11) Uani 1 1 d . E . 0
H31 H 0.4739 0.3685 0.0840 0.020 Uiso 1 1 calc R . . 0
C13 C 0.6475(5) 0.3453(3) 0.11058(16) 0.0193(11) Uani 1 1 d . . . 0
C14 C 0.3327(5) 0.4149(3) 0.15142(18) 0.0289(13) Uani 1 1 d . F . 0
H32 H 0.2757 0.3960 0.1736 0.035 Uiso 1 1 calc R . . 0
H33 H 0.2981 0.4095 0.1212 0.035 Uiso 1 1 calc R . . 0
H34 H 0.3448 0.4621 0.1577 0.035 Uiso 1 1 calc R . . 0
C15 C 0.4339(5) 0.3077(3) 0.16762(19) 0.0261(12) Uani 1 1 d . F . 0
H35 H 0.5001 0.2796 0.1558 0.031 Uiso 1 1 calc R . . 0
H36 H 0.3545 0.2932 0.1553 0.031 Uiso 1 1 calc R . . 0
H37 H 0.4320 0.3043 0.2005 0.031 Uiso 1 1 calc R . . 0
C16 C 0.9365(5) 0.5447(3) 0.16936(17) 0.0199(11) Uani 1 1 d . . . 0
C17 C 0.8551(5) 0.5651(2) 0.12917(17) 0.0190(11) Uani 1 1 d . F . 0
H38 H 0.9008 0.5956 0.1086 0.023 Uiso 1 1 calc R . . 0
C18 C 0.7364(5) 0.5972(2) 0.14606(16) 0.0167(11) Uani 1 1 d . . . 0
C19 C 0.9577(5) 0.6025(3) 0.20126(19) 0.0269(13) Uani 1 1 d . F . 0
H39 H 0.8874 0.6329 0.1996 0.032 Uiso 1 1 calc R . . 0
H40 H 1.0333 0.6259 0.1926 0.032 Uiso 1 1 calc R . . 0
H41 H 0.9659 0.5858 0.2321 0.032 Uiso 1 1 calc R . . 0
C20 C 1.0606(5) 0.5179(3) 0.15256(18) 0.0280(13) Uani 1 1 d . F . 0
H42 H 1.1229 0.5229 0.1762 0.034 Uiso 1 1 calc R . . 0
H43 H 1.0863 0.5426 0.1258 0.034 Uiso 1 1 calc R . . 0
H44 H 1.0519 0.4709 0.1449 0.034 Uiso 1 1 calc R . . 0
C21 C 0.3662(5) 0.3758(3) 0.28569(19) 0.0321(13) Uani 1 1 d . E . 0
H45 H 0.3244 0.3968 0.2601 0.039 Uiso 1 1 calc R . . 0
H46 H 0.3161 0.3815 0.3129 0.039 Uiso 1 1 calc R . . 0
H47 H 0.3770 0.3285 0.2796 0.039 Uiso 1 1 calc R . . 0
C22 C 0.7441(5) 0.2419(3) 0.2119(2) 0.0333(14) Uani 1 1 d . E . 0
H48 H 0.7841 0.2174 0.2364 0.040 Uiso 1 1 calc R . . 0
H49 H 0.7811 0.2290 0.1831 0.040 Uiso 1 1 calc R . . 0
H50 H 0.6557 0.2315 0.2115 0.040 Uiso 1 1 calc R . . 0
C23 C 0.6640(5) 0.6242(2) 0.2722(2) 0.0304(13) Uani 1 1 d . F . 0
H51 H 0.6281 0.6281 0.3023 0.036 Uiso 1 1 calc R . . 0
H52 H 0.6207 0.6541 0.2515 0.036 Uiso 1 1 calc R . . 0
H53 H 0.7517 0.6362 0.2733 0.036 Uiso 1 1 calc R . . 0
C24 C 1.0669(5) 0.4646(3) 0.2829(2) 0.0357(15) Uani 1 1 d . E . 0
H54 H 1.0995 0.4570 0.2525 0.043 Uiso 1 1 calc R . . 0
H55 H 1.1233 0.4452 0.3051 0.043 Uiso 1 1 calc R . . 0
H56 H 1.0594 0.5122 0.2883 0.043 Uiso 1 1 calc R . . 0
O1 O 0.5509(3) 0.38490(16) 0.38496(11) 0.0166(7) Uani 1 1 d . E 2 0
O2 O 0.3975(3) 0.31255(17) 0.39035(13) 0.0236(8) Uani 1 1 d . . . 0
O3 O 0.9025(3) 0.39410(16) 0.38295(11) 0.0149(7) Uani 1 1 d . E 2 0
O4 O 1.0535(3) 0.45642(18) 0.41081(13) 0.0236(8) Uani 1 1 d . . . 0
O5 O 0.7379(3) 0.37712(16) 0.12989(11) 0.0191(8) Uani 1 1 d . E . 0
O6 O 0.6585(3) 0.28899(18) 0.09648(13) 0.0257(9) Uani 1 1 d . . . 0
O7 O 0.6513(3) 0.55553(16) 0.15778(11) 0.0173(7) Uani 1 1 d . F 2 0
O8 O 0.7266(4) 0.65730(17) 0.14923(13) 0.0284(9) Uani 1 1 d . . . 0
Na1 Na 0.22966(19) 0.24093(10) 0.40256(7) 0.0240(5) Uani 1 1 d . . . 0
Na2 Na 0.25187(19) 0.40445(10) 0.40375(7) 0.0256(5) Uani 1 1 d . . . 0
Na3 Na 0.8697(2) 0.26749(11) 0.07199(8) 0.0326(5) Uani 1 1 d . . . 0
Na4 Na 0.5897(2) 0.20013(14) 0.05465(11) 0.0577(9) Uani 1 1 d . . . 0
Cl1 Cl 0.41418(13) 0.12583(7) 0.46979(4) 0.0274(3) Uani 1 1 d . . . 0
Cl2 Cl -0.02879(14) 0.17224(7) 0.46509(5) 0.0290(3) Uani 1 1 d . . . 0
Cl3 Cl 0.34099(13) 0.56152(7) 0.33492(5) 0.0343(3) Uani 1 1 d . E . 0
Cl4 Cl 0.82440(12) 0.22900(6) -0.03064(5) 0.0268(3) Uani 1 1 d . . . 0
Cl5 Cl 0.98059(13) 0.41908(7) 0.01832(4) 0.0260(3) Uani 1 1 d . E . 0
Cl6 Cl 1.09344(12) 0.27295(7) 0.23522(5) 0.0298(3) Uani 1 1 d . . . 0
O9 O 0.3500(7) 0.1770(3) 0.4492(2) 0.103(3) Uani 1 1 d . E . 0
O10 O 0.5338(6) 0.1255(3) 0.4503(2) 0.086(2) Uani 1 1 d . E . 0
O11 O 0.4250(4) 0.1397(2) 0.51667(13) 0.0459(12) Uani 1 1 d . E . 0
O12 O 0.3549(6) 0.0637(3) 0.46498(19) 0.0767(19) Uani 1 1 d . E . 0
O13 O 0.0278(4) 0.1996(2) 0.42560(13) 0.0369(10) Uani 1 1 d . E . 0
O14 O 0.0362(6) 0.1889(4) 0.50391(18) 0.098(2) Uani 1 1 d . E . 0
O15 O -0.1513(4) 0.1981(3) 0.46856(16) 0.0556(14) Uani 1 1 d . E . 0
O16 O -0.0372(7) 0.1028(2) 0.4602(2) 0.094(3) Uani 1 1 d . E . 0
O17 O 0.3312(5) 0.5004(2) 0.35818(17) 0.0645(16) Uani 1 1 d . . . 0
O18 O 0.3864(5) 0.5487(2) 0.29012(15) 0.0507(13) Uani 1 1 d . . . 0
O19 O 0.4248(5) 0.6062(3) 0.3576(2) 0.0729(17) Uani 1 1 d . . . 0
O20 O 0.2222(4) 0.5925(2) 0.33319(15) 0.0406(11) Uani 1 1 d . . . 0
O21 O 0.7303(4) 0.2593(2) -0.00264(14) 0.0370(10) Uani 1 1 d . . . 0
O22 O 0.9311(4) 0.2151(2) -0.00297(15) 0.0465(12) Uani 1 1 d . . . 0
O23 O 0.8625(5) 0.2728(2) -0.06547(14) 0.0472(12) Uani 1 1 d . . . 0
O24 O 0.7779(5) 0.1688(2) -0.04871(17) 0.0546(14) Uani 1 1 d . E . 0
O25 O 0.9037(5) 0.3645(3) 0.02940(18) 0.0720(18) Uani 1 1 d . . . 0
O26 O 1.0538(4) 0.4375(2) 0.05574(15) 0.0498(13) Uani 1 1 d . . . 0
O27 O 0.9029(4) 0.4733(2) 0.00540(15) 0.0465(12) Uani 1 1 d . . . 0
O28 O 1.0574(4) 0.4018(2) -0.01865(15) 0.0448(12) Uani 1 1 d . . . 0
O29 O 1.1009(7) 0.3345(3) 0.2118(2) 0.093(2) Uani 1 1 d . . . 0
O30 O 0.9968(4) 0.2813(3) 0.26740(16) 0.0588(14) Uani 1 1 d . . . 0
O31 O 1.2035(4) 0.2605(2) 0.25977(19) 0.0595(14) Uani 1 1 d . . . 0
O32 O 1.0676(5) 0.2210(3) 0.20545(17) 0.0653(16) Uani 1 1 d . . . 0
O33 O 0.1210(4) 0.31954(18) 0.35604(12) 0.0294(9) Uani 1 1 d . . . 2
O34 O 0.1876(4) 0.32421(18) 0.45764(12) 0.0268(9) Uani 1 1 d . . . 2
O35 O 0.3513(4) 0.4600(2) 0.46028(16) 0.0477(13) Uani 1 1 d . . . 2
O36 O 0.7891(5) 0.16011(19) 0.07859(14) 0.0408(11) Uani 1 1 d . . . 2
O37 O 1.0510(5) 0.2782(4) 0.10943(19) 0.092(2) Uani 1 1 d . . . 2
O38 O 0.8910(4) 0.0607(2) 0.02865(15) 0.0389(11) Uani 1 1 d . . . 2
O39 O 0.6886(5) 0.0003(3) 0.44618(17) 0.0704(16) Uani 1 1 d . . . 2
O40 O 0.6237(4) 0.4026(2) 0.01173(13) 0.0363(10) Uani 1 1 d . . . 2
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 '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
N5 Pt1 N6 176.43(16) . .
N5 Pt1 S3 84.80(12) . .
N6 Pt1 S3 95.11(12) . .
N5 Pt1 S1 93.72(12) . .
N6 Pt1 S1 87.13(12) . .
S3 Pt1 S1 167.63(4) . .
N5 Pt1 Pt2 89.50(11) . .
N6 Pt1 Pt2 94.02(11) . .
S3 Pt1 Pt2 82.17(3) . .
S1 Pt1 Pt2 85.55(3) . .
N8 Pt2 N7 176.32(16) . .
N8 Pt2 S2 93.41(12) . .
N7 Pt2 S2 86.75(11) . .
N8 Pt2 S4 85.24(12) . .
N7 Pt2 S4 95.34(11) . .
S2 Pt2 S4 168.29(4) . .
N8 Pt2 Pt1 90.46(12) . .
N7 Pt2 Pt1 93.22(10) . .
S2 Pt2 Pt1 84.16(3) . .
S4 Pt2 Pt1 84.22(3) . .
O1 Co1 O3 175.30(14) . .
O1 Co1 N2 93.18(16) . .
O3 Co1 N2 83.24(16) . .
O1 Co1 N1 81.89(16) . .
O3 Co1 N1 95.23(16) . .
N2 Co1 N1 93.33(17) . .
O1 Co1 S1 91.28(11) . .
O3 Co1 S1 92.22(10) . .
N2 Co1 S1 175.28(13) . .
N1 Co1 S1 85.78(13) . .
O1 Co1 S2 91.55(11) . .
O3 Co1 S2 91.09(11) . .
N2 Co1 S2 83.64(13) . .
N1 Co1 S2 172.63(13) . .
S1 Co1 S2 97.78(5) . .
O7 Co2 O5 174.15(15) . .
O7 Co2 N3 93.40(17) . .
O5 Co2 N3 82.36(17) . .
O7 Co2 N4 83.55(16) . .
O5 Co2 N4 92.77(16) . .
N3 Co2 N4 94.85(17) . .
O7 Co2 S4 90.57(11) . .
O5 Co2 S4 93.56(11) . .
N3 Co2 S4 175.66(14) . .
N4 Co2 S4 83.84(12) . .
O7 Co2 S3 93.53(11) . .
O5 Co2 S3 90.12(11) . .
N3 Co2 S3 84.96(13) . .
N4 Co2 S3 177.06(13) . .
S4 Co2 S3 96.56(5) . .
C1 S1 Co1 96.72(16) . .
C1 S1 Pt1 116.89(16) . .
Co1 S1 Pt1 115.36(5) . .
C6 S2 Co1 97.25(15) . .
C6 S2 Pt2 115.45(17) . .
Co1 S2 Pt2 117.64(5) . .
C11 S3 Co2 97.22(16) . .
C11 S3 Pt1 115.59(16) . .
Co2 S3 Pt1 116.72(5) . .
C16 S4 Co2 97.72(17) . .
C16 S4 Pt2 115.36(16) . .
Co2 S4 Pt2 115.25(5) . .
C2 N1 Co1 102.0(3) . .
C7 N2 Co1 102.9(3) . .
C12 N3 Co2 103.0(3) . .
C17 N4 Co2 102.5(3) . .
C21 N5 Pt1 113.8(3) . .
C21 N5 O1 105.8(3) . .
Pt1 N5 O1 105.09(17) . .
C22 N6 Pt1 117.3(3) . .
C22 N6 O5 106.3(3) . .
Pt1 N6 O5 102.58(17) . .
C23 N7 Pt2 116.7(3) . .
C23 N7 O7 108.6(3) . .
Pt2 N7 O7 102.61(16) . .
C24 N8 Pt2 116.2(3) . .
C24 N8 O3 108.9(3) . .
Pt2 N8 O3 104.73(17) . .
C4 C1 C2 111.3(4) . .
C4 C1 C5 108.9(4) . .
C2 C1 C5 111.3(4) . .
C4 C1 S1 107.0(3) . .
C2 C1 S1 106.0(3) . .
C5 C1 S1 112.2(4) . .
N1 C2 C3 104.7(4) . .
N1 C2 C1 108.3(4) . .
C3 C2 C1 111.4(4) . .
O2 C3 O1 123.3(5) . .
O2 C3 C2 123.4(5) . .
O1 C3 C2 113.3(4) . .
C9 C6 C10 108.8(4) . .
C9 C6 C7 110.1(4) . .
C10 C6 C7 112.9(4) . .
C9 C6 S2 106.5(4) . .
C10 C6 S2 112.8(3) . .
C7 C6 S2 105.5(3) . .
N2 C7 C8 105.9(4) . .
N2 C7 C6 108.6(4) . .
C8 C7 C6 110.7(4) . .
O4 C8 O3 122.5(5) . .
O4 C8 C7 123.2(5) . .
O3 C8 C7 114.2(4) . .
C15 C11 C12 112.1(4) . .
C15 C11 C14 108.5(4) . .
C12 C11 C14 110.7(4) . .
C15 C11 S3 113.2(4) . .
C12 C11 S3 105.6(3) . .
C14 C11 S3 106.6(3) . .
N3 C12 C13 104.1(4) . .
N3 C12 C11 109.9(4) . .
C13 C12 C11 111.5(4) . .
O6 C13 O5 122.6(5) . .
O6 C13 C12 123.8(5) . .
O5 C13 C12 113.6(4) . .
O6 C13 Na3 47.3(3) . .
O5 C13 Na3 80.2(3) . .
C12 C13 Na3 156.8(3) . .
C19 C16 C20 110.0(5) . .
C19 C16 C17 111.4(4) . .
C20 C16 C17 110.1(4) . .
C19 C16 S4 112.8(3) . .
C20 C16 S4 107.1(4) . .
C17 C16 S4 105.4(3) . .
N4 C17 C18 105.1(4) . .
N4 C17 C16 109.0(4) . .
C18 C17 C16 109.9(4) . .
O8 C18 O7 124.3(5) . .
O8 C18 C17 121.4(5) . .
O7 C18 C17 114.3(4) . .
C3 O1 Co1 114.4(3) . .
C3 O1 N5 100.3(3) . .
Co1 O1 N5 99.80(15) . .
C3 O2 Na1 152.5(4) . .
C3 O2 Na2 117.6(3) . .
Na1 O2 Na2 86.79(13) . .
C8 O3 Co1 112.5(3) . .
C8 O3 N8 103.8(3) . .
Co1 O3 N8 97.73(15) . .
C8 O4 Na2 141.2(4) . 1_655
C13 O5 Co2 113.4(3) . .
C13 O5 N6 104.4(3) . .
Co2 O5 N6 100.45(15) . .
C13 O6 Na4 151.7(4) . .
C13 O6 Na3 111.1(3) . .
Na4 O6 Na3 90.18(14) . .
C18 O7 Co2 113.3(3) . .
C18 O7 N7 105.7(3) . .
Co2 O7 N7 99.46(15) . .
C18 O8 Na1 130.6(4) . 3_655
O9 Na1 O8 82.9(2) . 3_645
O9 Na1 O2 90.0(2) . .
O8 Na1 O2 100.77(15) 3_645 .
O9 Na1 O34 95.2(2) . .
O8 Na1 O34 178.01(16) 3_645 .
O2 Na1 O34 79.62(14) . .
O9 Na1 O33 172.6(2) . .
O8 Na1 O33 101.39(15) 3_645 .
O2 Na1 O33 83.32(14) . .
O34 Na1 O33 80.58(14) . .
O9 Na1 O13 98.4(2) . .
O8 Na1 O13 96.83(16) 3_645 .
O2 Na1 O13 161.30(16) . .
O34 Na1 O13 83.00(15) . .
O33 Na1 O13 87.09(16) . .
O9 Na1 Na2 120.8(2) . .
O8 Na1 Na2 135.58(13) 3_645 .
O2 Na1 Na2 48.07(10) . .
O34 Na1 Na2 45.96(10) . .
O33 Na1 Na2 52.05(11) . .
O13 Na1 Na2 113.82(13) . .
O35 Na2 O34 88.71(17) . .
O35 Na2 O4 98.19(17) . 1_455
O34 Na2 O4 88.71(15) . 1_455
O35 Na2 O2 100.76(16) . .
O34 Na2 O2 77.48(14) . .
O4 Na2 O2 156.19(15) 1_455 .
O35 Na2 O17 81.77(19) . .
O34 Na2 O17 170.32(18) . .
O4 Na2 O17 90.91(16) 1_455 .
O2 Na2 O17 105.93(16) . .
O35 Na2 O33 164.95(17) . .
O34 Na2 O33 76.24(13) . .
O4 Na2 O33 81.40(14) 1_455 .
O2 Na2 O33 76.56(13) . .
O17 Na2 O33 113.26(18) . .
O35 Na2 Na1 122.06(14) . .
O34 Na2 Na1 46.17(10) . .
O4 Na2 Na1 111.84(12) 1_455 .
O2 Na2 Na1 45.13(9) . .
O17 Na2 Na1 141.94(14) . .
O33 Na2 Na1 46.13(9) . .
O37 Na3 O36 111.7(2) . .
O37 Na3 O25 92.8(2) . .
O36 Na3 O25 150.4(2) . .
O37 Na3 O6 130.4(2) . .
O36 Na3 O6 77.93(16) . .
O25 Na3 O6 99.1(2) . .
O37 Na3 O22 104.0(2) . .
O36 Na3 O22 77.70(17) . .
O25 Na3 O22 80.53(19) . .
O6 Na3 O22 125.33(16) . .
O37 Na3 O21 153.8(2) . .
O36 Na3 O21 78.64(16) . .
O25 Na3 O21 72.33(17) . .
O6 Na3 O21 74.37(14) . .
O22 Na3 O21 53.21(13) . .
O37 Na3 C13 116.3(2) . .
O36 Na3 C13 98.59(17) . .
O25 Na3 C13 84.18(19) . .
O6 Na3 C13 21.54(13) . .
O22 Na3 C13 137.41(16) . .
O21 Na3 C13 84.29(14) . .
O37 Na3 Cl4 128.79(18) . .
O36 Na3 Cl4 78.30(12) . .
O25 Na3 Cl4 73.34(15) . .
O6 Na3 Cl4 100.65(12) . .
O22 Na3 Cl4 26.36(10) . .
O21 Na3 Cl4 26.94(9) . .
C13 Na3 Cl4 111.05(12) . .
O37 Na3 Na4 153.4(2) . .
O36 Na3 Na4 45.84(14) . .
O25 Na3 Na4 113.22(17) . .
O6 Na3 Na4 43.32(10) . .
O22 Na3 Na4 86.19(13) . .
O21 Na3 Na4 48.88(11) . .
C13 Na3 Na4 63.98(11) . .
Cl4 Na3 Na4 67.41(7) . .
O6 Na4 O28 167.6(2) . 2_455
O6 Na4 O36 79.23(16) . .
O28 Na4 O36 88.52(17) 2_455 .
O6 Na4 O23 94.42(16) . 2_455
O28 Na4 O23 95.83(18) 2_455 2_455
O36 Na4 O23 154.3(2) . 2_455
O6 Na4 O21 78.74(15) . .
O28 Na4 O21 101.17(18) 2_455 .
O36 Na4 O21 79.74(15) . .
O23 Na4 O21 123.76(19) 2_455 .
O6 Na4 O22 91.00(16) . 2_455
O28 Na4 O22 100.94(18) 2_455 2_455
O36 Na4 O22 153.27(18) . 2_455
O23 Na4 O22 50.21(14) 2_455 2_455
O21 Na4 O22 73.94(15) . 2_455
O6 Na4 Cl4 93.45(13) . 2_455
O28 Na4 Cl4 98.77(15) 2_455 2_455
O36 Na4 Cl4 172.62(14) . 2_455
O23 Na4 Cl4 24.18(10) 2_455 2_455
O21 Na4 Cl4 99.83(14) . 2_455
O22 Na4 Cl4 26.03(9) 2_455 2_455
O6 Na4 Na3 46.50(11) . .
O28 Na4 Na3 124.03(15) 2_455 .
O36 Na4 Na3 44.25(11) . .
O23 Na4 Na3 140.06(14) 2_455 .
O21 Na4 Na3 51.78(11) . .
O22 Na4 Na3 112.35(13) 2_455 .
Cl4 Na4 Na3 130.15(10) 2_455 .
O9 Cl1 O12 112.9(4) . .
O9 Cl1 O10 106.3(4) . .
O12 Cl1 O10 111.6(4) . .
O9 Cl1 O11 109.0(4) . .
O12 Cl1 O11 108.1(3) . .
O10 Cl1 O11 109.0(4) . .
O14 Cl2 O16 111.0(5) . .
O14 Cl2 O15 108.7(4) . .
O16 Cl2 O15 108.1(4) . .
O14 Cl2 O13 111.6(3) . .
O16 Cl2 O13 109.0(3) . .
O15 Cl2 O13 108.4(3) . .
O17 Cl3 O20 109.3(3) . .
O17 Cl3 O18 108.6(3) . .
O20 Cl3 O18 110.6(3) . .
O17 Cl3 O19 111.3(4) . .
O20 Cl3 O19 107.9(3) . .
O18 Cl3 O19 109.2(3) . .
O24 Cl4 O23 111.1(3) . .
O24 Cl4 O22 109.4(3) . .
O23 Cl4 O22 107.6(3) . .
O24 Cl4 O21 109.2(3) . .
O23 Cl4 O21 111.0(3) . .
O22 Cl4 O21 108.5(3) . .
O24 Cl4 Na3 128.7(2) . .
O23 Cl4 Na3 120.0(2) . .
O22 Cl4 Na3 51.66(19) . .
O21 Cl4 Na3 57.06(18) . .
O24 Cl4 Na4 126.9(2) . 2
O23 Cl4 Na4 47.0(2) . 2
O22 Cl4 Na4 60.6(2) . 2
O21 Cl4 Na4 123.69(18) . 2
Na3 Cl4 Na4 88.11(7) . 2
O26 Cl5 O25 110.5(3) . .
O26 Cl5 O28 110.1(3) . .
O25 Cl5 O28 109.4(3) . .
O26 Cl5 O27 109.7(3) . .
O25 Cl5 O27 108.1(3) . .
O28 Cl5 O27 108.9(3) . .
O32 Cl6 O31 111.1(3) . .
O32 Cl6 O29 110.8(4) . .
O31 Cl6 O29 110.9(4) . .
O32 Cl6 O30 111.4(3) . .
O31 Cl6 O30 107.0(3) . .
O29 Cl6 O30 105.4(4) . .
Cl1 O9 Na1 165.5(5) . .
Cl2 O13 Na1 138.1(3) . .
Cl3 O17 Na2 163.4(3) . .
Cl4 O21 Na4 126.7(2) . .
Cl4 O21 Na3 96.0(2) . .
Na4 O21 Na3 79.34(14) . .
Cl4 O22 Na3 102.0(2) . .
Cl4 O22 Na4 93.3(2) . 2
Na3 O22 Na4 112.06(19) . 2
Cl4 O23 Na4 108.8(3) . 2
Cl5 O25 Na3 149.3(4) . .
Cl5 O28 Na4 130.9(3) . 2
Na1 O33 Na2 81.83(13) . .
Na2 O34 Na1 87.87(14) . .
Na3 O36 Na4 89.91(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N5 2.057(4) .
Pt1 N6 2.062(4) .
Pt1 S3 2.3326(12) .
Pt1 S1 2.3351(12) .
Pt1 Pt2 3.1735(4) .
Pt2 N8 2.049(4) .
Pt2 N7 2.067(4) .
Pt2 S2 2.3198(11) .
Pt2 S4 2.3258(12) .
Co1 O1 1.893(3) .
Co1 O3 1.923(3) .
Co1 N2 1.953(4) .
Co1 N1 1.969(4) .
Co1 S1 2.2734(13) .
Co1 S2 2.2765(13) .
Co2 O7 1.907(3) .
Co2 O5 1.912(3) .
Co2 N3 1.957(4) .
Co2 N4 1.962(4) .
Co2 S4 2.2626(14) .
Co2 S3 2.2685(14) .
S1 C1 1.883(5) .
S2 C6 1.879(5) .
S3 C11 1.882(5) .
S4 C16 1.882(5) .
N1 C2 1.489(6) .
N2 C7 1.471(6) .
N3 C12 1.470(6) .
N4 C17 1.484(6) .
N5 C21 1.488(6) .
N5 O1 2.865(5) .
N6 C22 1.494(6) .
N6 O5 2.949(5) .
N7 C23 1.482(6) .
N7 O7 2.922(5) .
N8 C24 1.493(7) .
N8 O3 2.988(5) .
C1 C4 1.528(7) .
C1 C2 1.543(7) .
C1 C5 1.546(7) .
C2 C3 1.525(7) .
C3 O2 1.223(6) .
C3 O1 1.297(6) .
C6 C9 1.536(7) .
C6 C10 1.539(7) .
C6 C7 1.546(7) .
C7 C8 1.509(7) .
C8 O4 1.228(6) .
C8 O3 1.307(6) .
C11 C15 1.513(7) .
C11 C12 1.535(7) .
C11 C14 1.535(7) .
C12 C13 1.521(7) .
C13 O6 1.218(6) .
C13 O5 1.304(6) .
C13 Na3 3.095(6) .
C16 C19 1.521(7) .
C16 C20 1.533(7) .
C16 C17 1.540(7) .
C17 C18 1.525(7) .
C18 O8 1.222(6) .
C18 O7 1.296(6) .
O2 Na1 2.351(4) .
O2 Na2 2.468(4) .
O4 Na2 2.400(4) 1_655
O6 Na4 2.307(4) .
O6 Na3 2.439(4) .
O8 Na1 2.333(4) 3_655
Na1 O9 2.300(6) .
Na1 O8 2.333(4) 3_645
Na1 O34 2.391(4) .
Na1 O33 2.412(4) .
Na1 O13 2.438(4) .
Na1 Na2 3.312(3) .
Na2 O35 2.289(5) .
Na2 O34 2.382(4) .
Na2 O4 2.400(4) 1_455
Na2 O17 2.516(5) .
Na2 O33 2.638(4) .
Na3 O37 2.267(6) .
Na3 O36 2.346(4) .
Na3 O25 2.361(5) .
Na3 O22 2.554(5) .
Na3 O21 2.688(5) .
Na3 Cl4 3.185(3) .
Na3 Na4 3.362(3) .
Na4 O28 2.347(5) 2_455
Na4 O36 2.412(6) .
Na4 O23 2.541(6) 2_455
Na4 O21 2.577(5) .
Na4 O22 2.871(6) 2_455
Na4 Cl4 3.288(3) 2_455
Cl1 O9 1.387(5) .
Cl1 O12 1.417(5) .
Cl1 O10 1.419(5) .
Cl1 O11 1.426(4) .
Cl2 O14 1.393(6) .
Cl2 O16 1.413(5) .
Cl2 O15 1.430(5) .
Cl2 O13 1.434(4) .
Cl3 O17 1.419(5) .
Cl3 O20 1.431(4) .
Cl3 O18 1.443(4) .
Cl3 O19 1.447(5) .
Cl4 O24 1.422(4) .
Cl4 O23 1.423(4) .
Cl4 O22 1.446(4) .
Cl4 O21 1.451(4) .
Cl4 Na4 3.288(3) 2
Cl5 O26 1.415(4) .
Cl5 O25 1.421(5) .
Cl5 O28 1.421(4) .
Cl5 O27 1.433(4) .
Cl6 O32 1.400(5) .
Cl6 O31 1.420(5) .
Cl6 O29 1.428(5) .
Cl6 O30 1.428(4) .
O22 Na4 2.871(6) 2
O23 Na4 2.541(6) 2
O28 Na4 2.347(5) 2
