#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510475.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_4510475
loop_
_publ_author_name
'Madhu, Vedichi'
'Das, Samar K.'
_publ_section_title
;
 Diverse Supramolecular Architectures Having Well-Defined Void Spaces
 Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate
 Coordination Complex Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2343
_journal_paper_doi               10.1021/cg500039y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H52 N8 O8 Pt S4'
_chemical_formula_weight         1264.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.4550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9946(5)
_cell_length_b                   26.3116(19)
_cell_length_c                   14.0147(10)
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.75
_cell_volume                     2557.5(3)
_computing_cell_refinement       'Bruker Smart (2003)'
_computing_data_collection       'Bruker Smart (2003)'
_computing_data_reduction        'Bruker SAINT-plus (2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26319
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.7169
_exptl_absorpt_correction_T_min  0.4143
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0276
_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)+(0.0273P)²+3.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                4662
_reflns_number_total             5051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500039y_si_003.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 4510472--4510476.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4510475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C27 C 1.1882(5) 0.34397(12) 0.1083(2) 0.0264(7) Uani 1 1 d .
H27A H 1.0997 0.3265 0.0601 0.032 Uiso 1 1 calc R
H27B H 1.2308 0.3200 0.1593 0.032 Uiso 1 1 calc R
C25 C 0.8503(4) 0.41010(11) 0.2447(2) 0.0206(6) Uani 1 1 d .
H25A H 0.7687 0.3963 0.2893 0.025 Uiso 1 1 calc R
H25B H 0.9489 0.4309 0.2809 0.025 Uiso 1 1 calc R
O14 O 0.7366(3) 0.44077(8) 0.17373(14) 0.0211(4) Uani 1 1 d .
Pt1 Pt 1.0000 0.5000 0.5000 0.01904(6) Uani 1 2 d S
S2 S 1.13217(11) 0.57922(3) 0.49894(5) 0.02208(16) Uani 1 1 d .
S1 S 0.73391(11) 0.53283(3) 0.55807(6) 0.02517(17) Uani 1 1 d .
C13 C 0.9902(5) 0.67067(12) 0.5436(2) 0.0258(7) Uani 1 1 d .
N4 N 1.0195(5) 0.71347(11) 0.5464(2) 0.0339(7) Uani 1 1 d .
C12 C 0.6547(5) 0.62898(12) 0.6066(2) 0.0269(7) Uani 1 1 d .
N3 N 0.5471(5) 0.65337(12) 0.6419(2) 0.0393(7) Uani 1 1 d .
C15 C 0.9541(5) 0.61712(12) 0.5384(2) 0.0228(6) Uani 1 1 d .
C14 C 0.7890(5) 0.59732(12) 0.5655(2) 0.0232(6) Uani 1 1 d .
O12 O 0.6938(3) 0.60779(8) 0.02198(14) 0.0240(5) Uani 1 1 d .
N2 N 0.8395(3) 0.45911(9) 0.91340(16) 0.0173(5) Uani 1 1 d .
C26 C 0.9428(5) 0.36771(11) 0.1965(2) 0.0224(6) Uani 1 1 d .
H26A H 0.9953 0.3431 0.2444 0.027 Uiso 1 1 calc R
H26B H 0.8465 0.3507 0.1516 0.027 Uiso 1 1 calc R
C19 C 0.7608(5) 0.68530(12) 0.1180(2) 0.0275(7) Uani 1 1 d .
H19 H 0.7538 0.7058 0.0637 0.033 Uiso 1 1 calc R
N1 N 0.6062(4) 0.24176(11) 0.6276(2) 0.0328(7) Uani 1 1 d .
C9 C 0.7833(4) 0.41639(11) 0.9546(2) 0.0195(6) Uani 1 1 d .
H9 H 0.7759 0.4158 1.0203 0.023 Uiso 1 1 calc R
C16 C 0.7797(4) 0.62469(13) 0.2814(2) 0.0258(7) Uani 1 1 d .
H16 H 0.7852 0.6044 0.3361 0.031 Uiso 1 1 calc R
C4 C 0.6996(4) 0.28052(12) 0.7820(2) 0.0235(6) Uani 1 1 d .
H4 H 0.7341 0.2762 0.8478 0.028 Uiso 1 1 calc R
C2 C 0.6529(5) 0.23916(12) 0.7229(3) 0.0300(7) Uani 1 1 d .
H2 H 0.6540 0.2072 0.7515 0.036 Uiso 1 1 calc R
C18 C 0.8004(5) 0.70677(13) 0.2091(3) 0.0298(7) Uani 1 1 d .
H18 H 0.8193 0.7417 0.2154 0.036 Uiso 1 1 calc R
C22 C 0.6428(5) 0.63701(12) -0.0643(2) 0.0261(7) Uani 1 1 d .
H22A H 0.5653 0.6658 -0.0494 0.031 Uiso 1 1 calc R
H22B H 0.5641 0.6161 -0.1110 0.031 Uiso 1 1 calc R
C21 C 0.7318(4) 0.63344(12) 0.1081(2) 0.0220(6) Uani 1 1 d .
C11 C 0.8967(4) 0.50391(10) 0.9754(2) 0.0190(6) Uani 1 1 d .
H11A H 0.8098 0.5076 1.0236 0.023 Uiso 1 1 calc R
H11B H 0.8895 0.5346 0.9367 0.023 Uiso 1 1 calc R
C8 C 0.7370(4) 0.37408(11) 0.9006(2) 0.0200(6) Uani 1 1 d .
H8 H 0.7002 0.3446 0.9300 0.024 Uiso 1 1 calc R
C10 C 0.8492(4) 0.46124(11) 0.8182(2) 0.0183(6) Uani 1 1 d .
H10 H 0.8891 0.4911 0.7912 0.022 Uiso 1 1 calc R
C5 C 0.6942(4) 0.32883(11) 0.7413(2) 0.0190(6) Uani 1 1 d .
C6 C 0.7440(4) 0.37440(11) 0.8011(2) 0.0174(6) Uani 1 1 d .
C7 C 0.8009(4) 0.41986(11) 0.7609(2) 0.0188(6) Uani 1 1 d .
H7 H 0.8058 0.4219 0.6950 0.023 Uiso 1 1 calc R
C1 C 0.6009(5) 0.28845(13) 0.5893(2) 0.0308(7) Uani 1 1 d .
H1 H 0.5687 0.2915 0.5231 0.037 Uiso 1 1 calc R
C17 C 0.8118(4) 0.67658(13) 0.2903(2) 0.0299(7) Uani 1 1 d .
H17 H 0.8410 0.6911 0.3510 0.036 Uiso 1 1 calc R
C20 C 0.7396(4) 0.60320(11) 0.1914(2) 0.0209(6) Uani 1 1 d .
O13 O 0.7048(3) 0.55229(8) 0.17380(15) 0.0230(5) Uani 1 1 d .
C3 C 0.6405(4) 0.33237(12) 0.6422(2) 0.0245(7) Uani 1 1 d .
H3 H 0.6313 0.3639 0.6121 0.029 Uiso 1 1 calc R
O15 O 1.0922(3) 0.38619(8) 0.14667(15) 0.0237(5) Uani 1 1 d .
C24 C 0.5989(4) 0.47099(12) 0.2147(2) 0.0240(6) Uani 1 1 d .
H24A H 0.5515 0.4518 0.2660 0.029 Uiso 1 1 calc R
H24B H 0.4903 0.4775 0.1658 0.029 Uiso 1 1 calc R
C23 C 0.6772(5) 0.52102(12) 0.2546(2) 0.0224(6) Uani 1 1 d .
H23A H 0.5869 0.5369 0.2924 0.027 Uiso 1 1 calc R
H23B H 0.7986 0.5160 0.2955 0.027 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'
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'
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
O15 C27 C22 109.2(3) . 3_765
O15 C27 H27A 109.8 . .
C22 C27 H27A 109.8 3_765 .
O15 C27 H27B 109.8 . .
C22 C27 H27B 109.8 3_765 .
H27A C27 H27B 108.3 . .
O14 C25 C26 109.8(2) . .
O14 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
O14 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
C24 O14 C25 112.1(2) . .
S2 Pt1 S2 180.0 3_766 .
S2 Pt1 S1 89.63(3) 3_766 .
S2 Pt1 S1 90.37(3) . .
S2 Pt1 S1 90.37(3) 3_766 3_766
S2 Pt1 S1 89.63(3) . 3_766
S1 Pt1 S1 180.0 . 3_766
C15 S2 Pt1 102.37(11) . .
C14 S1 Pt1 101.81(11) . .
N4 C13 C15 179.0(3) . .
N3 C12 C14 178.0(4) . .
C14 C15 C13 120.8(3) . .
C14 C15 S2 122.4(2) . .
C13 C15 S2 116.8(2) . .
C15 C14 C12 120.9(3) . .
C15 C14 S1 123.0(2) . .
C12 C14 S1 116.1(2) . .
C21 O12 C22 118.2(2) . .
C9 N2 C10 121.0(2) . .
C9 N2 C11 118.9(2) . .
C10 N2 C11 120.1(2) . .
O15 C26 C25 110.9(2) . .
O15 C26 H26A 109.5 . .
C25 C26 H26A 109.5 . .
O15 C26 H26B 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 108.0 . .
C21 C19 C18 120.2(3) . .
C21 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C2 N1 C1 116.0(3) . .
N2 C9 C8 120.4(3) . .
N2 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C20 C16 C17 119.8(3) . .
C20 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C2 C4 C5 118.8(3) . .
C2 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C2 C4 124.6(3) . .
N1 C2 H2 117.7 . .
C4 C2 H2 117.7 . .
C17 C18 C19 120.4(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
O12 C22 C27 113.9(3) . 3_765
O12 C22 H22A 108.8 . .
C27 C22 H22A 108.8 3_765 .
O12 C22 H22B 108.8 . .
C27 C22 H22B 108.8 3_765 .
H22A C22 H22B 107.7 . .
O12 C21 C19 125.5(3) . .
O12 C21 C20 115.6(3) . .
C19 C21 C20 119.0(3) . .
N2 C11 C11 108.8(3) . 3_767
N2 C11 H11A 109.9 . .
C11 C11 H11A 109.9 3_767 .
N2 C11 H11B 109.9 . .
C11 C11 H11B 109.9 3_767 .
H11A C11 H11B 108.3 . .
C9 C8 C6 120.8(3) . .
C9 C8 H8 119.6 . .
C6 C8 H8 119.6 . .
N2 C10 C7 120.5(3) . .
N2 C10 H10 119.7 . .
C7 C10 H10 119.7 . .
C4 C5 C3 117.3(3) . .
C4 C5 C6 121.1(3) . .
C3 C5 C6 121.6(3) . .
C8 C6 C7 117.0(3) . .
C8 C6 C5 121.6(3) . .
C7 C6 C5 121.5(3) . .
C10 C7 C6 120.3(3) . .
C10 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N1 C1 C3 124.0(3) . .
N1 C1 H1 118.0 . .
C3 C1 H1 118.0 . .
C18 C17 C16 120.0(3) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C16 C20 O13 125.0(3) . .
C16 C20 C21 120.6(3) . .
O13 C20 C21 114.4(3) . .
C20 O13 C23 117.1(2) . .
C1 C3 C5 119.2(3) . .
C1 C3 H3 120.4 . .
C5 C3 H3 120.4 . .
C26 O15 C27 109.2(2) . .
O14 C24 C23 113.9(2) . .
O14 C24 H24A 108.8 . .
C23 C24 H24A 108.8 . .
O14 C24 H24B 108.8 . .
C23 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O13 C23 C24 106.8(2) . .
O13 C23 H23A 110.4 . .
C24 C23 H23A 110.4 . .
O13 C23 H23B 110.4 . .
C24 C23 H23B 110.4 . .
H23A C23 H23B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C27 O15 1.438(4) .
C27 C22 1.489(4) 3_765
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C25 O14 1.438(3) .
C25 C26 1.494(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
O14 C24 1.426(4) .
Pt1 S2 2.2810(8) 3_766
Pt1 S2 2.2810(8) .
Pt1 S1 2.2947(8) .
Pt1 S1 2.2947(8) 3_766
S2 C15 1.741(3) .
S1 C14 1.740(3) .
C13 N4 1.144(4) .
C13 C15 1.432(4) .
C12 N3 1.149(4) .
C12 C14 1.432(4) .
C15 C14 1.365(5) .
O12 C21 1.378(4) .
O12 C22 1.438(4) .
N2 C9 1.345(4) .
N2 C10 1.345(4) .
N2 C11 1.488(4) .
C26 O15 1.417(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C19 C21 1.384(4) .
C19 C18 1.390(5) .
C19 H19 0.9300 .
N1 C2 1.334(4) .
N1 C1 1.339(4) .
C9 C8 1.361(4) .
C9 H9 0.9300 .
C16 C20 1.377(4) .
C16 C17 1.387(5) .
C16 H16 0.9300 .
C4 C2 1.381(4) .
C4 C5 1.392(4) .
C4 H4 0.9300 .
C2 H2 0.9300 .
C18 C17 1.382(5) .
C18 H18 0.9300 .
C22 C27 1.489(4) 3_765
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C21 C20 1.408(4) .
C11 C11 1.531(6) 3_767
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C8 C6 1.401(4) .
C8 H8 0.9300 .
C10 C7 1.369(4) .
C10 H10 0.9300 .
C5 C3 1.393(4) .
C5 C6 1.478(4) .
C6 C7 1.402(4) .
C7 H7 0.9300 .
C1 C3 1.382(4) .
C1 H1 0.9300 .
C17 H17 0.9300 .
C20 O13 1.378(4) .
O13 C23 1.433(3) .
C3 H3 0.9300 .
C24 C23 1.505(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
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
C7 H7 S2 0.93 2.81 3.732(3) 172.2 3_766
C3 H3 S2 0.93 2.84 3.560(3) 135.1 3_766
C25 H25A N3 0.97 2.84 3.766(4) 160.0 3_666
C1 H1 N3 0.93 2.76 3.612(5) 152.6 3_666
C17 H17 N4 0.93 2.92 3.819(4) 163.1 .
C19 H19 N4 0.93 2.85 3.442(4) 122.4 4_575
C2 H2 N3 0.93 2.60 3.366(4) 139.9 2_646
C4 H4 N4 0.93 2.69 3.395(4) 133.5 2_746
C11 H11B O15 0.97 2.40 3.366(4) 172.8 3_766
