#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/38/4113828.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_4113828
loop_
_publ_author_name
'Ki-Hyun Kim'
'Rita Song'
'Kwan Mook Kim'
_publ_section_title
;
 A Metal-Centered Hydrophobic Pocket Recognizing Pyridine over Piperidine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7170
_journal_page_last               7171
_journal_paper_doi               10.1021/ja035126l
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C72 H105 Cu2 F12 N10 O30.5 Pt4 S12'
_chemical_formula_weight         3118.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(12)
_cell_angle_beta                 108.475(18)
_cell_angle_gamma                90.000(17)
_cell_formula_units_Z            4
_cell_length_a                   34.419(9)
_cell_length_b                   15.989(3)
_cell_length_c                   26.712(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13943(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12542
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.551
_exptl_absorpt_correction_T_max  0.4342
_exptl_absorpt_correction_T_min  0.2633
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             6084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         12201
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1078P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                4980
_reflns_number_total             12201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035126lsi20030423_020442.cif
_cod_data_source_block           3
_cod_original_cell_volume        13942(5)
_cod_original_formula_sum        'C72 H105 Cu2 F12 N10 O30.50 Pt4 S12'
_cod_database_code               4113828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pt1 Pt 0.01002(2) 0.60683(5) 0.38971(2) 0.0870(3) Uani 1 1 d .
Pt2 Pt 0.090395(19) 0.98321(5) 0.20733(2) 0.0898(3) Uani 1 1 d .
Cu Cu -0.09263(5) 0.79680(12) 0.15703(6) 0.0744(5) Uani 1 1 d .
S1 S -0.02062(14) 0.5542(3) 0.30801(15) 0.0944(14) Uani 1 1 d .
S2 S -0.05077(13) 0.6769(3) 0.36247(14) 0.0905(13) Uani 1 1 d .
S3 S 0.02727(13) 1.0376(3) 0.19449(16) 0.0937(14) Uani 1 1 d .
S4 S 0.05073(13) 0.9126(3) 0.13571(16) 0.0905(13) Uani 1 1 d .
N1 N 0.0379(4) 0.6624(10) 0.4611(4) 0.102(5) Uani 1 1 d .
H1A H 0.0398 0.7178 0.4565 0.122 Uiso 1 1 calc R
H1B H 0.0225 0.6543 0.4824 0.122 Uiso 1 1 calc R
N2 N 0.0643(4) 0.5449(10) 0.4078(5) 0.113(5) Uani 1 1 d .
H2A H 0.0609 0.4910 0.4152 0.135 Uiso 1 1 calc R
H2B H 0.0741 0.5466 0.3803 0.135 Uiso 1 1 calc R
N3 N 0.1233(4) 1.0410(10) 0.2768(5) 0.107(5) Uani 1 1 d .
H3A H 0.1258 1.0958 0.2708 0.128 Uiso 1 1 calc R
H3B H 0.1098 1.0360 0.3005 0.128 Uiso 1 1 calc R
N4 N 0.1453(4) 0.9238(11) 0.2166(6) 0.127(6) Uani 1 1 d .
H4A H 0.1420 0.8680 0.2165 0.152 Uiso 1 1 calc R
H4B H 0.1551 0.9377 0.1902 0.152 Uiso 1 1 calc R
N5 N -0.1560(3) 0.7850(9) 0.0988(4) 0.082(4) Uani 1 1 d .
O1 O -0.0834(3) 0.6767(7) 0.1635(4) 0.081(3) Uani 1 1 d .
O2 O -0.1118(3) 0.7974(7) 0.2174(4) 0.086(3) Uani 1 1 d .
O3 O -0.0798(4) 0.5517(8) 0.1993(4) 0.102(4) Uani 1 1 d .
O4 O -0.1238(3) 0.7466(7) 0.2864(4) 0.097(3) Uani 1 1 d .
O5 O -0.0878(3) 0.9190(7) 0.1618(4) 0.085(3) Uani 1 1 d .
O6 O -0.0638(3) 0.7965(7) 0.1046(3) 0.085(3) Uani 1 1 d .
O7 O -0.0630(4) 1.0416(8) 0.1571(5) 0.102(4) Uani 1 1 d .
O8 O -0.0255(3) 0.8470(8) 0.0604(4) 0.098(3) Uani 1 1 d .
C1 C -0.0578(5) 0.6350(10) 0.2976(5) 0.084(5) Uani 1 1 d .
C2 C -0.0821(4) 0.6655(9) 0.2530(5) 0.066(4) Uani 1 1 d .
C3 C -0.0821(5) 0.6277(12) 0.2018(6) 0.079(5) Uani 1 1 d .
C4 C -0.1074(5) 0.7418(13) 0.2523(6) 0.084(5) Uani 1 1 d .
C5 C -0.0519(7) 0.4666(12) 0.3169(8) 0.135(9) Uani 1 1 d .
H5A H -0.0735 0.4575 0.2838 0.161 Uiso 1 1 calc R
H5B H -0.0349 0.4168 0.3240 0.161 Uiso 1 1 calc R
C6 C -0.0724(8) 0.4752(18) 0.3622(11) 0.167(13) Uani 1 1 d .
H6A H -0.0846 0.4217 0.3657 0.200 Uiso 1 1 calc R
H6B H -0.0508 0.4857 0.3951 0.200 Uiso 1 1 calc R
C7 C -0.1035(10) 0.539(3) 0.3560(14) 0.198(15) Uani 1 1 d .
H7A H -0.1243 0.5182 0.3702 0.238 Uiso 1 1 calc R
H7B H -0.1166 0.5495 0.3187 0.238 Uiso 1 1 calc R
C8 C -0.0878(6) 0.6183(18) 0.3819(8) 0.135(9) Uani 1 1 d .
H8A H -0.0761 0.6069 0.4194 0.162 Uiso 1 1 calc R
H8B H -0.1112 0.6546 0.3778 0.162 Uiso 1 1 calc R
C9 C 0.0781(7) 0.629(2) 0.4857(9) 0.189(14) Uani 1 1 d .
H9 H 0.0702 0.5812 0.5035 0.227 Uiso 1 1 calc R
C10 C 0.0929(8) 0.5861(18) 0.4538(11) 0.158(10) Uani 1 1 d .
H10 H 0.1002 0.6335 0.4354 0.190 Uiso 1 1 calc R
C11 C 0.1354(6) 0.5445(14) 0.4738(7) 0.134(8) Uani 1 1 d D
H11A H 0.1322 0.4876 0.4845 0.161 Uiso 1 1 calc R
H11B H 0.1468 0.5418 0.4450 0.161 Uiso 1 1 calc R
C12 C 0.1652(9) 0.590(2) 0.5195(12) 0.227(15) Uani 1 1 d DU
H12A H 0.1854 0.5496 0.5394 0.272 Uiso 1 1 calc R
H12B H 0.1794 0.6313 0.5056 0.272 Uiso 1 1 calc R
C13 C 0.1479(7) 0.630(2) 0.5547(10) 0.211(16) Uani 1 1 d .
H13A H 0.1670 0.6723 0.5733 0.253 Uiso 1 1 calc R
H13B H 0.1464 0.5885 0.5807 0.253 Uiso 1 1 calc R
C14 C 0.1050(6) 0.6713(13) 0.5330(7) 0.127(8) Uani 1 1 d .
H14A H 0.0920 0.6709 0.5603 0.153 Uiso 1 1 calc R
H14B H 0.1085 0.7291 0.5243 0.153 Uiso 1 1 calc R
C15 C 0.0063(5) 0.9547(10) 0.1471(5) 0.079(4) Uani 1 1 d .
C16 C -0.0317(4) 0.9277(10) 0.1322(5) 0.066(4) Uani 1 1 d .
C17 C -0.0408(5) 0.8525(12) 0.0959(6) 0.075(4) Uani 1 1 d .
C18 C -0.0630(5) 0.9683(13) 0.1512(6) 0.074(4) Uani 1 1 d .
C19 C 0.0223(6) 1.1264(11) 0.1512(8) 0.112(6) Uani 1 1 d .
H19A H -0.0066 1.1352 0.1325 0.134 Uiso 1 1 calc R
H19B H 0.0323 1.1757 0.1726 0.134 Uiso 1 1 calc R
C20 C 0.0446(8) 1.1190(15) 0.1110(11) 0.164(10) Uani 1 1 d .
H20A H 0.0422 1.1725 0.0931 0.197 Uiso 1 1 calc R
H20B H 0.0734 1.1111 0.1303 0.197 Uiso 1 1 calc R
C21 C 0.0328(7) 1.0530(17) 0.0695(7) 0.131(9) Uani 1 1 d .
H21A H 0.0034 1.0458 0.0605 0.158 Uiso 1 1 calc R
H21B H 0.0377 1.0759 0.0385 0.158 Uiso 1 1 calc R
C22 C 0.0508(6) 0.9683(14) 0.0772(6) 0.112(6) Uani 1 1 d .
H22A H 0.0790 0.9728 0.0774 0.134 Uiso 1 1 calc R
H22B H 0.0362 0.9347 0.0469 0.134 Uiso 1 1 calc R
C23 C 0.1616(8) 1.006(2) 0.2969(10) 0.170(12) Uani 1 1 d .
H23 H 0.1510 0.9614 0.3142 0.204 Uiso 1 1 calc R
C24 C 0.1736(7) 0.952(2) 0.2677(14) 0.197(14) Uani 1 1 d .
H24 H 0.1840 0.9967 0.2506 0.237 Uiso 1 1 calc R
C25 C 0.2162(6) 0.9068(18) 0.2840(11) 0.187(12) Uani 1 1 d .
H25A H 0.2289 0.9143 0.2566 0.224 Uiso 1 1 calc R
H25B H 0.2127 0.8474 0.2884 0.224 Uiso 1 1 calc R
C26 C 0.2451(9) 0.947(3) 0.3390(13) 0.212(17) Uani 1 1 d .
H26A H 0.2563 0.9006 0.3628 0.255 Uiso 1 1 calc R
H26B H 0.2680 0.9736 0.3317 0.255 Uiso 1 1 calc R
C27 C 0.2315(11) 0.996(4) 0.3625(15) 0.39(5) Uani 1 1 d .
H27A H 0.2503 1.0427 0.3693 0.468 Uiso 1 1 calc R
H27B H 0.2352 0.9700 0.3965 0.468 Uiso 1 1 calc R
C28 C 0.1917(7) 1.0330(18) 0.3483(9) 0.189(12) Uani 1 1 d .
H28A H 0.1950 1.0931 0.3473 0.227 Uiso 1 1 calc R
H28B H 0.1800 1.0210 0.3761 0.227 Uiso 1 1 calc R
C29 C -0.1814(5) 0.7332(14) 0.1077(6) 0.114(7) Uani 1 1 d .
H29 H -0.1753 0.7065 0.1403 0.137 Uiso 1 1 calc R
C30 C -0.2201(5) 0.7163(12) 0.0664(6) 0.107(6) Uani 1 1 d .
H30 H -0.2381 0.6766 0.0718 0.129 Uiso 1 1 calc R
C31 C -0.2295(4) 0.7582(10) 0.0206(5) 0.074(4) Uani 1 1 d .
C32 C -0.2021(5) 0.8133(13) 0.0135(7) 0.121(7) Uani 1 1 d .
H32 H -0.2074 0.8418 -0.0183 0.145 Uiso 1 1 calc R
C33 C -0.1654(5) 0.8273(11) 0.0547(6) 0.100(6) Uani 1 1 d .
H33 H -0.1473 0.8677 0.0505 0.120 Uiso 1 1 calc R
S5 S -0.0290(2) 0.6547(4) 0.5506(2) 0.1186(18) Uani 1 1 d .
F1 F -0.0621(5) 0.7983(9) 0.5552(7) 0.195(7) Uani 1 1 d .
F2 F -0.0988(6) 0.7124(13) 0.5038(9) 0.247(10) Uani 1 1 d .
F3 F -0.0553(7) 0.7672(10) 0.4827(8) 0.230(9) Uani 1 1 d .
O11 O -0.0352(7) 0.5935(9) 0.5117(6) 0.185(8) Uani 1 1 d .
O12 O -0.0380(7) 0.6293(12) 0.5939(7) 0.200(8) Uani 1 1 d .
O13 O 0.0090(7) 0.6925(12) 0.5651(9) 0.216(9) Uani 1 1 d .
C41 C -0.0624(13) 0.734(2) 0.5259(10) 0.187(15) Uani 1 1 d .
OW1 O 0.0000 0.805(3) 0.2500 0.164(17) Uani 0.50 2 d SP
S6 S 0.1822(7) 1.0350(16) 0.1033(9) 0.488(17) Uani 0.70 1 d PDU
O14 O 0.1508(12) 1.048(5) 0.1245(18) 0.336(12) Uani 0.35 1 d PDU
O15 O 0.203(2) 1.103(3) 0.0918(17) 0.336(12) Uani 0.35 1 d PDU
O16 O 0.2084(19) 0.967(3) 0.1280(17) 0.336(12) Uani 0.35 1 d PDU
C42 C 0.1559(9) 0.989(2) 0.0368(10) 0.500(18) Uani 0.70 1 d PDU
F4 F 0.1175(10) 1.020(4) 0.0201(18) 0.498(18) Uani 0.35 1 d PDU
F5 F 0.158(2) 0.905(2) 0.0432(19) 0.498(18) Uani 0.35 1 d PDU
F6 F 0.1785(16) 1.014(4) 0.0053(14) 0.498(18) Uani 0.35 1 d PDU
O17 O 0.177(2) 0.974(3) 0.1369(13) 0.336(12) Uani 0.35 1 d PDU
O18 O 0.1608(19) 1.110(3) 0.102(2) 0.336(12) Uani 0.35 1 d PDU
O19 O 0.2218(9) 1.047(5) 0.0994(19) 0.336(12) Uani 0.35 1 d PDU
F7 F 0.1325(16) 1.051(3) 0.0076(15) 0.498(18) Uani 0.35 1 d PDU
F8 F 0.1329(18) 0.924(3) 0.0458(19) 0.498(18) Uani 0.35 1 d PDU
F9 F 0.1861(14) 0.962(4) 0.0182(18) 0.498(18) Uani 0.35 1 d PDU
S7 S 0.1885(11) 1.544(3) 0.3092(17) 0.488(17) Uani 0.30 1 d PDU
O20 O 0.1533(13) 1.577(5) 0.271(2) 0.336(12) Uani 0.30 1 d PD
O21 O 0.1883(18) 1.554(4) 0.3619(18) 0.336(12) Uani 0.30 1 d PD
O22 O 0.199(2) 1.461(3) 0.298(3) 0.336(12) Uani 0.30 1 d PD
C43 C 0.2297(13) 1.608(3) 0.304(2) 0.500(18) Uani 0.30 1 d PDU
F10 F 0.228(2) 1.686(3) 0.319(4) 0.498(18) Uani 0.30 1 d PDU
F11 F 0.2665(12) 1.580(5) 0.331(3) 0.498(18) Uani 0.30 1 d PDU
F12 F 0.230(2) 1.615(5) 0.254(3) 0.498(18) Uani 0.30 1 d PDU
OS1 O 0.2059(19) 1.253(4) 0.642(3) 0.31(2) Uani 0.50 1 d PU
CS1 C 0.201(3) 1.294(6) 0.599(4) 0.29(3) Uani 0.50 1 d PU
OS2 O 0.0544(19) 1.263(5) 0.2965(18) 0.34(4) Uani 0.50 1 d PU
CS2 C 0.089(2) 1.237(4) 0.269(2) 0.21(3) Uani 0.50 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
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_3
N2 Pt1 N1 82.3(6) .
N2 Pt1 S1 99.2(4) .
N1 Pt1 S1 176.0(4) .
N2 Pt1 S2 175.3(4) .
N1 Pt1 S2 101.3(4) .
S1 Pt1 S2 76.98(16) .
N4 Pt2 N3 82.9(6) .
N4 Pt2 S3 174.9(5) .
N3 Pt2 S3 101.1(4) .
N4 Pt2 S4 99.0(5) .
N3 Pt2 S4 174.2(4) .
S3 Pt2 S4 76.76(16) .
O2 Cu O1 91.2(4) .
O2 Cu O6 170.2(4) .
O1 Cu O6 87.5(5) .
O2 Cu O5 89.2(5) .
O1 Cu O5 165.8(4) .
O6 Cu O5 89.8(5) .
O2 Cu N5 93.7(5) .
O1 Cu N5 94.2(5) .
O6 Cu N5 96.1(4) .
O5 Cu N5 99.9(5) .
C1 S1 C5 98.8(9) .
C1 S1 Pt1 88.5(5) .
C5 S1 Pt1 105.8(7) .
C8 S2 C1 101.2(10) .
C8 S2 Pt1 108.5(8) .
C1 S2 Pt1 87.4(5) .
C19 S3 C15 101.0(8) .
C19 S3 Pt2 107.0(7) .
C15 S3 Pt2 88.6(5) .
C15 S4 C22 101.5(8) .
C15 S4 Pt2 89.3(5) .
C22 S4 Pt2 108.7(7) .
C9 N1 Pt1 111.3(14) .
C10 N2 Pt1 107.6(14) .
C23 N3 Pt2 110.9(15) .
C24 N4 Pt2 106.6(16) .
C29 N5 C33 121.0(13) .
C29 N5 Cu 119.7(10) .
C33 N5 Cu 119.2(11) .
C3 O1 Cu 129.7(10) .
C4 O2 Cu 128.5(11) .
C18 O5 Cu 131.3(11) .
C17 O6 Cu 128.2(11) .
C2 C1 S1 129.2(13) .
C2 C1 S2 125.9(13) .
S1 C1 S2 104.4(7) .
C1 C2 C3 119.6(15) .
C1 C2 C4 121.1(14) .
C3 C2 C4 119.1(13) .
O3 C3 O1 123.4(15) .
O3 C3 C2 118.2(15) .
O1 C3 C2 118.4(16) .
O4 C4 O2 122.3(18) .
O4 C4 C2 116.6(16) .
O2 C4 C2 121.1(13) .
C6 C5 S1 117.1(15) .
C7 C6 C5 118(2) .
C6 C7 C8 114(3) .
C7 C8 S2 120.4(18) .
C10 C9 N1 114.4(19) .
C10 C9 C14 122(2) .
N1 C9 C14 118(2) .
C9 C10 N2 119(2) .
C9 C10 C11 121(2) .
N2 C10 C11 114(2) .
C12 C11 C10 114(2) .
C13 C12 C11 116(3) .
C12 C13 C14 120(2) .
C9 C14 C13 113(2) .
C16 C15 S4 130.5(13) .
C16 C15 S3 126.1(13) .
S4 C15 S3 102.7(8) .
C15 C16 C18 121.0(15) .
C15 C16 C17 116.2(14) .
C18 C16 C17 122.8(14) .
O8 C17 O6 122.6(17) .
O8 C17 C16 119.9(16) .
O6 C17 C16 117.5(14) .
O7 C18 O5 124.3(17) .
O7 C18 C16 120.6(17) .
O5 C18 C16 115.0(17) .
C20 C19 S3 115.2(14) .
C21 C20 C19 120(2) .
C22 C21 C20 122.8(18) .
C21 C22 S4 117.3(14) .
C24 C23 N3 119(2) .
C24 C23 C28 118(3) .
N3 C23 C28 123(3) .
C23 C24 N4 120(2) .
C23 C24 C25 126(3) .
N4 C24 C25 114(3) .
C24 C25 C26 109(3) .
C27 C26 C25 120(3) .
C26 C27 C28 130(4) .
C27 C28 C23 117(3) .
N5 C29 C30 119.4(15) .
C31 C30 C29 119.7(15) .
C30 C31 C32 118.5(14) .
C30 C31 C31 118.5(19) 7_465
C32 C31 C31 122.9(17) 7_465
C31 C32 C33 119.3(15) .
N5 C33 C32 121.8(15) .
O12 S5 O13 110.3(15) .
O12 S5 O11 113.9(12) .
O13 S5 O11 115.1(14) .
O12 S5 C41 104.3(16) .
O13 S5 C41 104.1(15) .
O11 S5 C41 108.1(12) .
F2 C41 F1 109(4) .
F2 C41 F3 98(2) .
F1 C41 F3 104(3) .
F2 C41 S5 115(2) .
F1 C41 S5 118.9(19) .
F3 C41 S5 110(3) .
O17 S6 O14 64(3) .
O17 S6 O15 152(2) .
O14 S6 O15 119.5(17) .
O17 S6 O18 116.6(17) .
O14 S6 O18 54(3) .
O15 S6 O18 68(3) .
O17 S6 O19 118.4(17) .
O14 S6 O19 155(2) .
O15 S6 O19 46(3) .
O18 S6 O19 113.3(17) .
O17 S6 O16 50(2) .
O14 S6 O16 112.6(16) .
O15 S6 O16 114.1(17) .
O18 S6 O16 156(2) .
O19 S6 O16 70(3) .
O17 S6 C42 102.3(14) .
O14 S6 C42 104.1(14) .
O15 S6 C42 103.1(14) .
O18 S6 C42 102.6(14) .
O19 S6 C42 99.7(13) .
O16 S6 C42 100.4(14) .
O18 O14 S6 63.6(17) .
O18 O14 O17 121(2) .
S6 O14 O17 58.1(14) .
O19 O15 S6 68.4(18) .
O19 O15 O18 124(2) .
S6 O15 O18 56.6(15) .
O17 O16 S6 62.6(15) .
O17 O16 O19 116(2) .
S6 O16 O19 54.5(14) .
F4 C42 F7 37(3) .
F4 C42 F9 141(2) .
F7 C42 F9 114.0(17) .
F4 C42 F5 114.6(18) .
F7 C42 F5 143(2) .
F9 C42 F5 73(3) .
F4 C42 F8 77(3) .
F7 C42 F8 112.4(17) .
F9 C42 F8 112.0(17) .
F5 C42 F8 41(3) .
F4 C42 F6 111.9(17) .
F7 C42 F6 77(3) .
F9 C42 F6 39(3) .
F5 C42 F6 110.5(17) .
F8 C42 F6 143(3) .
F4 C42 S6 107.4(15) .
F7 C42 S6 106.2(15) .
F9 C42 S6 106.2(15) .
F5 C42 S6 106.3(15) .
F8 C42 S6 105.3(14) .
F6 C42 S6 105.6(15) .
F7 F4 C42 72(2) .
F7 F4 F8 122(3) .
C42 F4 F8 52.1(17) .
F8 F5 C42 70(2) .
F8 F5 F9 122(3) .
C42 F5 F9 53.4(16) .
F9 F6 C42 69(2) .
F9 F6 F7 117(3) .
C42 F6 F7 50.8(16) .
O16 O17 S6 67.3(17) .
O16 O17 O14 124(2) .
S6 O17 O14 58.3(15) .
O14 O18 S6 62.3(15) .
O14 O18 O15 116(2) .
S6 O18 O15 55.6(15) .
O15 O19 S6 65.5(17) .
O15 O19 O16 119(2) .
S6 O19 O16 55.8(14) .
F4 F7 C42 71(2) .
F4 F7 F6 120(3) .
C42 F7 F6 51.9(16) .
F5 F8 C42 69(2) .
F5 F8 F4 116(3) .
C42 F8 F4 51.0(16) .
F6 F9 C42 71(2) .
F6 F9 F5 123(3) .
C42 F9 F5 53.5(17) .
O21 S7 O20 113.8(17) .
O21 S7 O22 113.1(17) .
O20 S7 O22 115.0(18) .
O21 S7 C43 105.4(15) .
O20 S7 C43 103.7(14) .
O22 S7 C43 104.5(15) .
F10 C43 F11 105.9(18) .
F10 C43 F12 104.8(18) .
F11 C43 F12 105.5(18) .
F10 C43 S7 113.4(17) .
F11 C43 S7 113.9(17) .
F12 C43 S7 112.6(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N2 2.032(13) .
Pt1 N1 2.046(12) .
Pt1 S1 2.264(4) .
Pt1 S2 2.280(5) .
Pt2 N4 2.058(14) .
Pt2 N3 2.061(13) .
Pt2 S3 2.263(5) .
Pt2 S4 2.268(4) .
Cu O2 1.925(10) .
Cu O1 1.945(11) .
Cu O6 1.957(10) .
Cu O5 1.962(12) .
Cu N5 2.251(10) .
S1 C1 1.777(17) .
S1 C5 1.83(2) .
S2 C8 1.79(2) .
S2 C1 1.801(15) .
S3 C19 1.805(18) .
S3 C15 1.818(16) .
S4 C15 1.784(16) .
S4 C22 1.799(16) .
N1 C9 1.43(2) .
N2 C10 1.46(3) .
N3 C23 1.37(3) .
N4 C24 1.47(3) .
N5 C29 1.280(18) .
N5 C33 1.307(18) .
O1 C3 1.279(17) .
O2 C4 1.262(18) .
O3 C3 1.222(18) .
O4 C4 1.218(16) .
O5 C18 1.257(18) .
O6 C17 1.262(17) .
O7 C18 1.183(18) .
O8 C17 1.227(17) .
C1 C2 1.313(17) .
C2 C3 1.49(2) .
C2 C4 1.49(2) .
C5 C6 1.59(3) .
C6 C7 1.45(4) .
C7 C8 1.46(3) .
C9 C10 1.31(3) .
C9 C14 1.47(3) .
C10 C11 1.54(3) .
C11 C12 1.505(18) .
C12 C13 1.41(4) .
C13 C14 1.55(3) .
C15 C16 1.312(19) .
C16 C18 1.48(2) .
C16 C17 1.51(2) .
C19 C20 1.51(3) .
C20 C21 1.49(3) .
C21 C22 1.48(3) .
C23 C24 1.32(3) .
C23 C28 1.50(3) .
C24 C25 1.56(3) .
C25 C26 1.62(4) .
C26 C27 1.19(5) .
C27 C28 1.43(4) .
C29 C30 1.46(2) .
C30 C31 1.341(19) .
C31 C32 1.35(2) .
C31 C31 1.51(3) 7_465
C32 C33 1.406(19) .
S5 O12 1.352(16) .
S5 O13 1.38(2) .
S5 O11 1.394(15) .
S5 C41 1.70(4) .
F1 C41 1.29(3) .
F2 C41 1.25(3) .
F3 C41 1.36(3) .
S6 O17 1.381(17) .
S6 O14 1.383(17) .
S6 O15 1.384(17) .
S6 O18 1.400(17) .
S6 O19 1.413(17) .
S6 O16 1.436(17) .
S6 C42 1.871(16) .
O14 O18 1.27(6) .
O14 O17 1.46(5) .
O15 O19 1.10(6) .
O15 O18 1.55(6) .
O16 O17 1.19(6) .
O16 O19 1.63(5) .
C42 F4 1.349(17) .
C42 F7 1.354(17) .
C42 F9 1.357(17) .
C42 F5 1.358(17) .
C42 F8 1.371(17) .
C42 F6 1.374(18) .
F4 F7 0.86(7) .
F4 F8 1.69(6) .
F5 F8 0.95(7) .
F5 F9 1.62(6) .
F6 F9 0.91(7) .
F6 F7 1.70(6) .
S7 O21 1.419(18) .
S7 O20 1.422(17) .
S7 O22 1.423(18) .
S7 C43 1.798(17) .
C43 F10 1.319(18) .
C43 F11 1.321(18) .
C43 F12 1.328(18) .
OS1 CS1 1.28(9) .
OS2 CS2 1.63(8) .
