#------------------------------------------------------------------------------
#$Date: 2023-04-27 17:28:39 +0200 (Thu 27 de Apr de 2023) $
#$Revision: 282882 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103708.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_7103708
loop_
_publ_author_name
'Kim, Kwan Mook'
'Kim, Ki-Hyun'
'Kang, Tae Yi'
'Park, Jung Su'
'Song, Rita'
'Jun, Moo-Jin'
_publ_section_title
;
 The non-templated empty cavity and its selective anion binding despite
 having similar shapes
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1410
_journal_paper_doi               10.1039/b302648e
_journal_year                    2003
_chemical_formula_moiety         '[[{(dach)Pt(dteym)}2Cu]2][OTf]4'
_chemical_formula_sum            'C70 H118 Cu2 F12 N8 O33 Pt4 S12'
_chemical_formula_weight         3119.88
_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                90.00
_cell_angle_beta                 111.450(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.6281(11)
_cell_length_b                   19.8478(7)
_cell_length_c                   21.0157(6)
_cell_measurement_temperature    210(2)
_cell_volume                     11890.6(7)
_computing_molecular_graphics    platon
_computing_publication_material  MS-Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Noniuc kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12926
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    5.338
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.2567
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.732
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00010(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   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+237.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                9366
_reflns_number_total             12926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302648e.txt
_cod_data_source_block           2.(OTf)4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103708
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.514892(17) 0.16236(2) 0.42094(3) 0.06209(18) Uani 1 1 d . . .
Pt2 Pt 0.386562(16) 0.48447(2) 0.12988(2) 0.05315(17) Uani 1 1 d . . .
Cu1 Cu 0.59371(5) 0.32765(7) 0.20260(8) 0.0588(4) Uani 1 1 d . . .
S1 S 0.58088(12) 0.22422(17) 0.43948(18) 0.0674(8) Uani 1 1 d D . .
S2 S 0.54067(15) 0.12499(17) 0.3386(2) 0.0824(11) Uani 1 1 d D . .
S3 S 0.46015(11) 0.52567(15) 0.15626(15) 0.0568(7) Uani 1 1 d D . .
S4 S 0.41580(10) 0.41972(15) 0.06538(15) 0.0560(7) Uani 1 1 d D . .
O1 O 0.6285(3) 0.3298(4) 0.3005(5) 0.068(2) Uani 1 1 d . . .
O2 O 0.5914(4) 0.2307(4) 0.2028(5) 0.074(2) Uani 1 1 d . . .
O3 O 0.6575(3) 0.2878(5) 0.4029(5) 0.080(3) Uani 1 1 d . . .
O4 O 0.5928(4) 0.1298(4) 0.2469(6) 0.081(3) Uani 1 1 d . . .
O5 O 0.5911(3) 0.4245(4) 0.2040(4) 0.060(2) Uani 1 1 d . . .
O6 O 0.5490(3) 0.3251(5) 0.1085(5) 0.070(2) Uani 1 1 d . . .
O7 O 0.5594(3) 0.5244(4) 0.1703(4) 0.060(2) Uani 1 1 d . . .
O8 O 0.4888(3) 0.3614(5) 0.0211(4) 0.066(2) Uani 1 1 d . . .
O9 O 0.6597(4) 0.3314(6) 0.1791(8) 0.106(4) Uani 1 1 d D . .
H9 H 0.6678 0.3732 0.1654 0.127 Uiso 1 1 calc R . .
N1 N 0.4909(4) 0.2055(5) 0.4910(5) 0.063(3) Uani 1 1 d . . .
H1A H 0.5101 0.1941 0.5342 0.076 Uiso 1 1 calc R . .
H1B H 0.4909 0.2511 0.4872 0.076 Uiso 1 1 calc R . .
N2 N 0.4554(4) 0.1068(6) 0.3992(7) 0.074(3) Uani 1 1 d . . .
H2A H 0.4359 0.1148 0.3554 0.089 Uiso 1 1 calc R . .
H2B H 0.4628 0.0622 0.4032 0.089 Uiso 1 1 calc R . .
N3 N 0.3632(4) 0.5436(6) 0.1939(5) 0.067(3) Uani 1 1 d . . .
H3A H 0.3798 0.5335 0.2385 0.080 Uiso 1 1 calc R . .
H3B H 0.3674 0.5881 0.1872 0.080 Uiso 1 1 calc R . .
N4 N 0.3212(3) 0.4416(6) 0.1032(5) 0.062(3) Uani 1 1 d . . .
H4A H 0.3031 0.4535 0.0597 0.074 Uiso 1 1 calc R . .
H4B H 0.3238 0.3959 0.1051 0.074 Uiso 1 1 calc R . .
C1 C 0.6316(4) 0.2843(6) 0.3440(7) 0.062(3) Uani 1 1 d . . .
C2 C 0.5950(5) 0.1904(7) 0.2506(9) 0.071(4) Uani 1 1 d . . .
C3 C 0.6021(4) 0.2209(6) 0.3201(7) 0.062(3) Uani 1 1 d . . .
C4 C 0.5803(4) 0.1950(6) 0.3593(8) 0.066(3) Uani 1 1 d . . .
C5 C 0.5579(4) 0.4629(6) 0.1687(6) 0.052(2) Uani 1 1 d . . .
C6 C 0.5174(4) 0.3672(6) 0.0795(6) 0.055(3) Uani 1 1 d . . .
C7 C 0.5140(4) 0.4298(5) 0.1201(6) 0.050(2) Uani 1 1 d . . .
C8 C 0.4722(4) 0.4548(6) 0.1117(6) 0.053(3) Uani 1 1 d . . .
C9 C 0.6284(4) 0.1747(8) 0.4987(9) 0.109(7) Uani 1 1 d D . .
H9A H 0.6575 0.1870 0.4922 0.131 Uiso 1 1 calc R . .
H9B H 0.6321 0.1878 0.5453 0.131 Uiso 1 1 calc R . .
C10 C 0.6233(8) 0.0985(8) 0.4933(14) 0.22(2) Uani 1 1 d D . .
H10A H 0.6477 0.0784 0.5332 0.261 Uiso 1 1 calc R . .
H10B H 0.5929 0.0863 0.4955 0.261 Uiso 1 1 calc R . .
C11 C 0.6267(8) 0.0678(12) 0.4302(13) 0.21(2) Uani 1 1 d D . .
H11A H 0.6438 0.0252 0.4428 0.247 Uiso 1 1 calc R . .
H11B H 0.6453 0.0980 0.4130 0.247 Uiso 1 1 calc R . .
C12 C 0.5801(6) 0.0542(7) 0.3724(11) 0.135(10) Uani 1 1 d D . .
H12A H 0.5633 0.0204 0.3885 0.161 Uiso 1 1 calc R . .
H12B H 0.5869 0.0341 0.3345 0.161 Uiso 1 1 calc R . .
C13 C 0.4554(5) 0.5927(5) 0.0950(5) 0.068(3) Uani 1 1 d D . .
H13A H 0.4499 0.6352 0.1145 0.081 Uiso 1 1 calc R . .
H13B H 0.4856 0.5966 0.0890 0.081 Uiso 1 1 calc R . .
C14 C 0.4171(4) 0.5837(7) 0.0249(5) 0.066(3) Uani 1 1 d D . .
H14A H 0.3875 0.5764 0.0318 0.080 Uiso 1 1 calc R . .
H14B H 0.4141 0.6263 0.0002 0.080 Uiso 1 1 calc R . .
C15 C 0.4221(4) 0.5286(6) -0.0205(6) 0.067(3) Uani 1 1 d D . .
H15A H 0.4557 0.5204 -0.0093 0.080 Uiso 1 1 calc R . .
H15B H 0.4092 0.5447 -0.0678 0.080 Uiso 1 1 calc R . .
C16 C 0.3989(4) 0.4617(6) -0.0171(4) 0.064(3) Uani 1 1 d D . .
H16A H 0.4051 0.4306 -0.0491 0.077 Uiso 1 1 calc R . .
H16B H 0.3649 0.4691 -0.0339 0.077 Uiso 1 1 calc R . .
C17 C 0.4438(8) 0.1816(13) 0.4782(14) 0.138(10) Uani 1 1 d . . .
H17A H 0.4262 0.2126 0.4407 0.165 Uiso 1 1 calc R . .
C18 C 0.4226(6) 0.2012(8) 0.5295(9) 0.088(5) Uani 1 1 d . . .
H18A H 0.4216 0.2504 0.5319 0.106 Uiso 1 1 calc R . .
H18B H 0.4427 0.1845 0.5746 0.106 Uiso 1 1 calc R . .
C19 C 0.3728(14) 0.1730(18) 0.512(2) 0.24(2) Uani 1 1 d . . .
H19A H 0.3674 0.1681 0.5546 0.291 Uiso 1 1 calc R . .
H19B H 0.3508 0.2074 0.4847 0.291 Uiso 1 1 calc R . .
C20 C 0.3607(7) 0.1148(11) 0.4777(10) 0.105(6) Uani 1 1 d . . .
H20A H 0.3268 0.1162 0.4520 0.126 Uiso 1 1 calc R . .
H20B H 0.3663 0.0788 0.5118 0.126 Uiso 1 1 calc R . .
C21 C 0.3838(5) 0.0943(9) 0.4291(8) 0.084(4) Uani 1 1 d . . .
H21A H 0.3864 0.0451 0.4294 0.101 Uiso 1 1 calc R . .
H21B H 0.3639 0.1081 0.3828 0.101 Uiso 1 1 calc R . .
C22 C 0.4315(7) 0.1239(11) 0.4456(12) 0.116(7) Uani 1 1 d . . .
H22A H 0.4490 0.0935 0.4837 0.139 Uiso 1 1 calc R . .
C23 C 0.3135(6) 0.5293(11) 0.1771(10) 0.099(5) Uani 1 1 d . . .
H23A H 0.2983 0.5585 0.1369 0.119 Uiso 1 1 calc R . .
C24 C 0.2949(5) 0.5575(10) 0.2292(8) 0.092(5) Uani 1 1 d . . .
H24A H 0.2977 0.6067 0.2305 0.110 Uiso 1 1 calc R . .
H24B H 0.3135 0.5400 0.2747 0.110 Uiso 1 1 calc R . .
C25 C 0.2433(8) 0.5376(18) 0.2105(13) 0.149(10) Uani 1 1 d . . .
H25A H 0.2358 0.5421 0.2518 0.179 Uiso 1 1 calc R . .
H25B H 0.2241 0.5706 0.1774 0.179 Uiso 1 1 calc R . .
C26 C 0.2287(10) 0.4719(15) 0.1828(18) 0.158(11) Uani 1 1 d . . .
H26A H 0.1944 0.4717 0.1615 0.190 Uiso 1 1 calc R . .
H26B H 0.2375 0.4396 0.2207 0.190 Uiso 1 1 calc R . .
C27 C 0.2483(5) 0.4479(10) 0.1311(9) 0.091(5) Uani 1 1 d . . .
H27A H 0.2445 0.3989 0.1262 0.109 Uiso 1 1 calc R . .
H27B H 0.2306 0.4683 0.0867 0.109 Uiso 1 1 calc R . .
C28 C 0.2991(6) 0.4651(11) 0.1510(11) 0.102(6) Uani 1 1 d . . .
H28A H 0.3140 0.4359 0.1914 0.122 Uiso 1 1 calc R . .
C29 C 0.6900(7) 0.2768(9) 0.1832(14) 0.167(12) Uani 1 1 d D . .
H29A H 0.7026 0.2802 0.1467 0.201 Uiso 1 1 calc R . .
H29B H 0.6725 0.2344 0.1773 0.201 Uiso 1 1 calc R . .
C30 C 0.7278(11) 0.277(2) 0.2487(15) 0.29(3) Uani 1 1 d D . .
H30A H 0.7465 0.2367 0.2536 0.437 Uiso 1 1 calc R . .
H30B H 0.7151 0.2787 0.2847 0.437 Uiso 1 1 calc R . .
H30C H 0.7474 0.3164 0.2520 0.437 Uiso 1 1 calc R . .
S1T S 0.71702(14) 0.4268(2) 0.07238(18) 0.0918(12) Uani 1 1 d D . .
F1T F 0.7931(3) 0.4888(5) 0.1502(6) 0.163(6) Uani 1 1 d D . .
F2T F 0.8050(2) 0.4152(7) 0.0861(5) 0.177(7) Uani 1 1 d D . .
F3T F 0.7915(3) 0.3857(6) 0.1735(4) 0.144(5) Uani 1 1 d D . .
O1T O 0.7104(3) 0.3600(4) 0.0468(6) 0.181(8) Uani 1 1 d D . .
O2T O 0.7119(3) 0.4778(5) 0.0230(5) 0.160(8) Uani 1 1 d D . .
O3T O 0.6966(3) 0.4413(6) 0.1214(4) 0.125(5) Uani 1 1 d D . .
C1T C 0.7802(4) 0.4293(4) 0.1234(4) 0.108(7) Uani 1 1 d D . .
S2T S 0.5398(3) 0.0760(4) 0.6371(4) 0.086(3) Uani 0.559(10) 1 d PD A 1
F4T F 0.6270(3) 0.1144(9) 0.6969(9) 0.166(5) Uani 0.559(10) 1 d PD A 1
F5T F 0.6150(5) 0.0135(7) 0.7171(9) 0.166(5) Uani 0.559(10) 1 d PD A 1
F6T F 0.5931(6) 0.0925(11) 0.7655(5) 0.166(5) Uani 0.559(10) 1 d PD A 1
O4T O 0.5131(4) 0.0287(7) 0.6579(7) 0.137(6) Uani 0.559(10) 1 d PD A 1
O5T O 0.5515(5) 0.0563(9) 0.5804(5) 0.137(6) Uani 0.559(10) 1 d PD A 1
O6T O 0.5259(5) 0.1441(5) 0.6368(8) 0.137(6) Uani 0.559(10) 1 d PD A 1
C2T C 0.5970(4) 0.0740(5) 0.7082(6) 0.121(11) Uani 0.559(10) 1 d PD A 1
S2T* S 0.5604(4) 0.0827(5) 0.6327(5) 0.086(3) Uani 0.44 1 d PD A 2
F4T* F 0.5107(6) 0.1047(11) 0.7086(9) 0.166(5) Uani 0.44 1 d PD A 2
F5T* F 0.5492(9) 0.0141(8) 0.7319(10) 0.166(5) Uani 0.44 1 d PD A 2
F6T* F 0.5837(7) 0.1071(13) 0.7632(7) 0.166(5) Uani 0.44 1 d PD A 2
O4T* O 0.5269(6) 0.0371(10) 0.5899(7) 0.137(6) Uani 0.44 1 d PD A 2
O5T* O 0.6079(4) 0.0624(11) 0.6518(9) 0.137(6) Uani 0.44 1 d PD A 2
O6T* O 0.5516(8) 0.1516(6) 0.6153(9) 0.137(6) Uani 0.44 1 d PD A 2
C2T* C 0.5505(5) 0.0768(7) 0.7137(7) 0.121(11) Uani 0.44 1 d PD A 2
O1S O 0.1147(12) 0.1818(13) 0.3304(14) 0.147(10) Uani 0.50 1 d PD . .
C1S C 0.1543(13) 0.1644(16) 0.3887(17) 0.147(10) Uani 0.50 1 d PD . .
H1SA H 0.1653 0.1193 0.3828 0.176 Uiso 0.50 1 calc PR . .
H1SB H 0.1456 0.1637 0.4292 0.176 Uiso 0.50 1 calc PR . .
C2S C 0.1911(12) 0.2129(19) 0.3980(19) 0.147(10) Uani 0.50 1 d PD . .
H2S1 H 0.2183 0.2007 0.4378 0.220 Uiso 0.50 1 calc PR . .
H2S2 H 0.1802 0.2573 0.4046 0.220 Uiso 0.50 1 calc PR . .
H2S3 H 0.1996 0.2132 0.3578 0.220 Uiso 0.50 1 calc PR . .
O2S O 0.6803(8) 0.3595(18) 0.5232(15) 0.134(8) Uani 0.50 1 d PD . .
H2SD H 0.6817 0.3267 0.4996 0.201 Uiso 0.50 1 calc PR . .
C3S C 0.7174(10) 0.356(3) 0.5873(13) 0.134(8) Uani 0.50 1 d PD . .
H3SA H 0.7114 0.3198 0.6147 0.161 Uiso 0.50 1 calc PR . .
H3SB H 0.7195 0.3986 0.6120 0.161 Uiso 0.50 1 calc PR . .
C4S C 0.7606(8) 0.344(3) 0.577(2) 0.134(8) Uani 0.50 1 d PD . .
H4SA H 0.7858 0.3381 0.6212 0.201 Uiso 0.50 1 calc PR . .
H4SB H 0.7676 0.3815 0.5532 0.201 Uiso 0.50 1 calc PR . .
H4SC H 0.7577 0.3030 0.5504 0.201 Uiso 0.50 1 calc PR . .
O3S O 0.4177(11) 0.2873(14) -0.0702(11) 0.131(8) Uani 0.50 1 d PD . .
H3SC H 0.4396 0.3131 -0.0491 0.197 Uiso 0.50 1 calc PR . .
C5S C 0.4010(13) 0.304(2) -0.1403(13) 0.131(8) Uani 0.50 1 d PD . .
H5SA H 0.4245 0.2911 -0.1599 0.157 Uiso 0.50 1 calc PR . .
H5SB H 0.3955 0.3522 -0.1463 0.157 Uiso 0.50 1 calc PR . .
C6S C 0.3580(13) 0.268(2) -0.1751(16) 0.131(8) Uani 0.50 1 d PD . .
H6SA H 0.3466 0.2786 -0.2234 0.197 Uiso 0.50 1 calc PR . .
H6SB H 0.3347 0.2809 -0.1562 0.197 Uiso 0.50 1 calc PR . .
H6SC H 0.3636 0.2197 -0.1691 0.197 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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'
Pt Pt -1.7033 8.3905 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N1 82.0(4) . . ?
N2 Pt1 S1 177.1(4) . . ?
N1 Pt1 S1 100.4(3) . . ?
N2 Pt1 S2 100.6(3) . . ?
N1 Pt1 S2 174.3(3) . . ?
S1 Pt1 S2 76.83(14) . . ?
N4 Pt2 N3 83.1(4) . . ?
N4 Pt2 S3 176.2(3) . . ?
N3 Pt2 S3 100.5(3) . . ?
N4 Pt2 S4 99.2(3) . . ?
N3 Pt2 S4 176.8(3) . . ?
S3 Pt2 S4 77.10(10) . . ?
O5 Cu1 O2 175.1(4) . . ?
O5 Cu1 O1 88.4(4) . . ?
O2 Cu1 O1 91.5(4) . . ?
O5 Cu1 O6 91.4(4) . . ?
O2 Cu1 O6 87.9(4) . . ?
O1 Cu1 O6 169.9(4) . . ?
O5 Cu1 O9 90.9(4) . . ?
O2 Cu1 O9 94.1(4) . . ?
O1 Cu1 O9 92.4(5) . . ?
O6 Cu1 O9 97.6(5) . . ?
C4 S1 C9 101.6(8) . . ?
C4 S1 Pt1 87.8(4) . . ?
C9 S1 Pt1 105.3(5) . . ?
C4 S2 C12 102.1(7) . . ?
C4 S2 Pt1 87.4(5) . . ?
C12 S2 Pt1 108.7(7) . . ?
C8 S3 C13 100.4(6) . . ?
C8 S3 Pt2 88.0(4) . . ?
C13 S3 Pt2 106.0(4) . . ?
C8 S4 C16 102.9(6) . . ?
C8 S4 Pt2 88.1(4) . . ?
C16 S4 Pt2 105.8(4) . . ?
C1 O1 Cu1 128.2(8) . . ?
C2 O2 Cu1 130.2(9) . . ?
C5 O5 Cu1 128.2(7) . . ?
C6 O6 Cu1 127.2(7) . . ?
C29 O9 Cu1 125.8(12) . . ?
C17 N1 Pt1 108.8(10) . . ?
C22 N2 Pt1 110.6(9) . . ?
C23 N3 Pt2 107.8(9) . . ?
C28 N4 Pt2 109.1(10) . . ?
O3 C1 O1 123.5(12) . . ?
O3 C1 C3 118.3(12) . . ?
O1 C1 C3 118.3(12) . . ?
O4 C2 O2 126.6(14) . . ?
O4 C2 C3 116.4(14) . . ?
O2 C2 C3 117.0(11) . . ?
C4 C3 C2 120.6(12) . . ?
C4 C3 C1 119.0(12) . . ?
C2 C3 C1 120.3(11) . . ?
C3 C4 S1 128.6(10) . . ?
C3 C4 S2 126.5(11) . . ?
S1 C4 S2 104.8(7) . . ?
O7 C5 O5 124.7(10) . . ?
O7 C5 C7 117.9(10) . . ?
O5 C5 C7 117.4(10) . . ?
O8 C6 O6 124.4(11) . . ?
O8 C6 C7 117.7(11) . . ?
O6 C6 C7 117.9(10) . . ?
C8 C7 C5 120.5(10) . . ?
C8 C7 C6 119.3(9) . . ?
C5 C7 C6 120.3(9) . . ?
C7 C8 S4 128.5(9) . . ?
C7 C8 S3 126.5(9) . . ?
S4 C8 S3 104.4(6) . . ?
C10 C9 S1 116.9(11) . . ?
C11 C10 C9 116(2) . . ?
C10 C11 C12 116(2) . . ?
C11 C12 S2 118.0(13) . . ?
C14 C13 S3 115.6(8) . . ?
C15 C14 C13 118.7(11) . . ?
C14 C15 C16 116.7(10) . . ?
C15 C16 S4 118.0(8) . . ?
C22 C17 N1 117.3(17) . . ?
C22 C17 C18 118.9(17) . . ?
N1 C17 C18 116.4(17) . . ?
C17 C18 C19 112.5(18) . . ?
C20 C19 C18 120(2) . . ?
C19 C20 C21 119.3(18) . . ?
C22 C21 C20 113.7(15) . . ?
C17 C22 N2 115.6(15) . . ?
C17 C22 C21 122.2(17) . . ?
N2 C22 C21 116.2(14) . . ?
C28 C23 N3 115.2(14) . . ?
C28 C23 C24 118.2(17) . . ?
N3 C23 C24 112.9(14) . . ?
C23 C24 C25 110.2(16) . . ?
C26 C25 C24 119(2) . . ?
C25 C26 C27 116(2) . . ?
C28 C27 C26 112.1(19) . . ?
C23 C28 N4 113.4(15) . . ?
C23 C28 C27 117.8(16) . . ?
N4 C28 C27 115.3(16) . . ?
O9 C29 C30 109.6(8) . . ?
O2T S1T O3T 115.3(2) . . ?
O2T S1T O1T 115.3(2) . . ?
O3T S1T O1T 115.3(2) . . ?
O2T S1T C1T 102.7(3) . . ?
O3T S1T C1T 102.7(3) . . ?
O1T S1T C1T 102.7(3) . . ?
F1T C1T F2T 107.6(5) . . ?
F1T C1T F3T 107.6(5) . . ?
F2T C1T F3T 107.6(5) . . ?
F1T C1T S1T 111.3(5) . . ?
F2T C1T S1T 111.3(5) . . ?
F3T C1T S1T 111.3(5) . . ?
O6T S2T O5T 115.3(2) . . ?
O6T S2T O4T 115.3(2) . . ?
O5T S2T O4T 115.3(2) . . ?
O6T S2T C2T 102.7(3) . . ?
O5T S2T C2T 102.7(3) . . ?
O4T S2T C2T 102.7(3) . . ?
F6T C2T F5T 107.6(5) . . ?
F6T C2T F4T 107.6(5) . . ?
F5T C2T F4T 107.6(5) . . ?
F6T C2T S2T 111.3(5) . . ?
F5T C2T S2T 111.3(5) . . ?
F4T C2T S2T 111.3(5) . . ?
O5T* S2T* O6T* 115.3(2) . . ?
O5T* S2T* O4T* 115.3(2) . . ?
O6T* S2T* O4T* 115.3(2) . . ?
O5T* S2T* C2T* 102.7(3) . . ?
O6T* S2T* C2T* 102.7(3) . . ?
O4T* S2T* C2T* 102.7(3) . . ?
F5T* C2T* F6T* 107.6(5) . . ?
F5T* C2T* F4T* 107.6(5) . . ?
F6T* C2T* F4T* 107.6(5) . . ?
F5T* C2T* S2T* 111.3(5) . . ?
F6T* C2T* S2T* 111.3(5) . . ?
F4T* C2T* S2T* 111.3(5) . . ?
O1S C1S C2S 109.4(8) . . ?
O2S C3S C4S 109.3(8) . . ?
O3S C5S C6S 109.5(8) . . ?
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 N2 2.034(11) . ?
Pt1 N1 2.058(11) . ?
Pt1 S1 2.273(3) . ?
Pt1 S2 2.274(4) . ?
Pt2 N4 2.057(10) . ?
Pt2 N3 2.098(10) . ?
Pt2 S3 2.268(3) . ?
Pt2 S4 2.276(3) . ?
Cu1 O5 1.924(8) . ?
Cu1 O2 1.926(8) . ?
Cu1 O1 1.941(9) . ?
Cu1 O6 1.952(9) . ?
Cu1 O9 2.252(11) . ?
S1 C4 1.775(15) . ?
S1 C9 1.819(7) . ?
S2 C4 1.791(13) . ?
S2 C12 1.819(7) . ?
S3 C8 1.799(12) . ?
S3 C13 1.820(7) . ?
S4 C8 1.785(11) . ?
S4 C16 1.819(7) . ?
O1 C1 1.262(15) . ?
O2 C2 1.257(17) . ?
O3 C1 1.204(16) . ?
O4 C2 1.205(15) . ?
O5 C5 1.271(14) . ?
O6 C6 1.255(15) . ?
O7 C5 1.222(13) . ?
O8 C6 1.225(13) . ?
O9 C29 1.409(5) . ?
N1 C17 1.45(2) . ?
N2 C22 1.457(19) . ?
N3 C23 1.46(2) . ?
N4 C28 1.48(2) . ?
C1 C3 1.523(17) . ?
C2 C3 1.52(2) . ?
C3 C4 1.339(18) . ?
C5 C7 1.508(15) . ?
C6 C7 1.533(16) . ?
C7 C8 1.324(16) . ?
C9 C10 1.521(10) . ?
C10 C11 1.497(14) . ?
C11 C12 1.521(10) . ?
C13 C14 1.521(10) . ?
C14 C15 1.497(14) . ?
C15 C16 1.521(10) . ?
C17 C22 1.32(3) . ?
C17 C18 1.50(2) . ?
C18 C19 1.54(3) . ?
C19 C20 1.34(3) . ?
C20 C21 1.50(2) . ?
C21 C22 1.49(2) . ?
C23 C28 1.39(3) . ?
C23 C24 1.51(2) . ?
C24 C25 1.53(3) . ?
C25 C26 1.43(4) . ?
C26 C27 1.50(3) . ?
C27 C28 1.49(2) . ?
C29 C30 1.439(5) . ?
S1T O2T 1.417(5) . ?
S1T O3T 1.417(5) . ?
S1T O1T 1.417(5) . ?
S1T C1T 1.839(10) . ?
F1T C1T 1.306(5) . ?
F2T C1T 1.306(5) . ?
F3T C1T 1.307(5) . ?
S2T O6T 1.417(5) . ?
S2T O5T 1.417(5) . ?
S2T O4T 1.417(5) . ?
S2T C2T 1.839(10) . ?
F4T C2T 1.306(5) . ?
F5T C2T 1.306(5) . ?
F6T C2T 1.306(5) . ?
S2T* O5T* 1.417(5) . ?
S2T* O6T* 1.417(5) . ?
S2T* O4T* 1.417(5) . ?
S2T* C2T* 1.839(10) . ?
F4T* C2T* 1.306(5) . ?
F5T* C2T* 1.306(5) . ?
F6T* C2T* 1.306(5) . ?
O1S C1S 1.415(5) . ?
C1S C2S 1.441(5) . ?
O2S C3S 1.410(5) . ?
C3S C4S 1.438(5) . ?
O3S C5S 1.409(5) . ?
C5S C6S 1.440(5) . ?
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
O9 H9 O3T 0.94 2.01 2.916(16) 160.4 .
N1 H1A O6T 0.91 2.26 3.100(19) 153.5 .
O2S H2SD O3 0.83 2.04 2.76(3) 144.4 .
O3S H3SC O8 0.83 1.93 2.74(3) 164.7 .
N1 H1B O8 0.91 2.30 3.185(13) 164.4 2_655
N1 H1B O6 0.91 2.43 3.104(13) 131.2 2_655
N2 H2A O4 0.91 2.02 2.916(17) 166.0 2_655
N2 H2A O2 0.91 2.60 3.233(16) 127.6 2_655
N2 H2B O4T 0.91 2.48 3.23(2) 140.5 5_656
N3 H3A O7 0.91 2.14 2.994(14) 156.5 2_655
N3 H3A O5 0.91 2.48 3.156(14) 131.3 2_655
N4 H4A O2T 0.91 2.12 2.942(12) 149.2 5_665
N4 H4B O3 0.91 2.24 3.134(15) 166.1 2_655
N4 H4B O1 0.91 2.38 3.019(13) 127.0 2_655
