#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:14:43 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/85/7058523.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_7058523
loop_
_publ_author_name
'Chou, Chang-Chuan'
'Lai, Yu-Ting'
'Yang, Chia-Chi'
'Kuo, Ting-Sen'
_publ_section_title
;
 Rapid access to sulfate-encapsulated symmetrical and asymmetrical
 capsules based on silver--pyrazole complex cations
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10680
_journal_paper_doi               10.1039/C9NJ02105A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C90 H72 Cu2 N12 O4 S'
_chemical_formula_sum            'C90 H72 Cu2 N12 O4 S'
_chemical_formula_weight         1544.74
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6261(11)
_cell_length_b                   13.7166(6)
_cell_length_c                   29.3214(11)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.051
_cell_measurement_theta_min      2.483
_cell_volume                     8294.5(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46462
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0359
_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)+(0.0607P)²+6.2370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                6141
_reflns_number_total             7316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj02105a2.cif
_cod_data_source_block           d19985
_cod_depositor_comments
'Adding full bibliography for 7058521--7058524.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7058523
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_group
C1 C 0.24091(11) 0.31267(16) 0.63460(8) 0.0372(5) Uani 1 1 d . .
C2 C 0.19852(12) 0.38105(18) 0.60082(9) 0.0427(5) Uani 1 1 d . .
C3 C 0.20806(14) 0.4811(2) 0.60487(10) 0.0560(7) Uani 1 1 d . .
H3 H 0.2434 0.5072 0.6296 0.067 Uiso 1 1 calc R .
C4 C 0.16567(17) 0.5431(2) 0.57262(13) 0.0776(10) Uani 1 1 d . .
H4 H 0.1723 0.6116 0.5753 0.093 Uiso 1 1 calc R .
C5 C 0.11404(16) 0.5058(3) 0.53666(13) 0.0817(10) Uani 1 1 d . .
H5 H 0.0855 0.5487 0.5147 0.098 Uiso 1 1 calc R .
C6 C 0.10381(15) 0.4069(3) 0.53260(12) 0.0708(9) Uani 1 1 d . .
H6 H 0.0682 0.3813 0.5080 0.085 Uiso 1 1 calc R .
C7 C 0.14590(13) 0.3445(2) 0.56467(10) 0.0550(7) Uani 1 1 d . .
H7 H 0.1387 0.2761 0.5619 0.066 Uiso 1 1 calc R .
C8 C 0.22259(11) 0.22848(17) 0.65380(8) 0.0406(5) Uani 1 1 d . .
H8 H 0.1798 0.2037 0.6476 0.049 Uiso 1 1 calc R .
C9 C 0.27861(11) 0.18834(16) 0.68349(8) 0.0379(5) Uani 1 1 d . .
C10 C 0.28965(13) 0.10070(17) 0.71382(9) 0.0440(6) Uani 1 1 d . .
C11 C 0.23750(16) 0.0474(2) 0.71801(12) 0.0650(8) Uani 1 1 d . .
H11 H 0.1947 0.0665 0.7006 0.078 Uiso 1 1 calc R .
C12 C 0.2470(2) -0.0336(3) 0.74736(15) 0.0867(11) Uani 1 1 d . .
H12 H 0.2107 -0.0695 0.7500 0.104 Uiso 1 1 calc R .
C13 C 0.3079(2) -0.0623(3) 0.77252(15) 0.0903(12) Uani 1 1 d . .
H13 H 0.3142 -0.1185 0.7923 0.108 Uiso 1 1 calc R .
C14 C 0.36024(19) -0.0094(3) 0.76917(14) 0.0856(11) Uani 1 1 d . .
H14 H 0.4028 -0.0283 0.7873 0.103 Uiso 1 1 calc R .
C15 C 0.35167(15) 0.0708(2) 0.73975(11) 0.0614(8) Uani 1 1 d . .
H15 H 0.3883 0.1059 0.7371 0.074 Uiso 1 1 calc R .
C16 C 0.42974(12) 0.36718(16) 0.55696(7) 0.0381(5) Uani 1 1 d . .
C17 C 0.36928(12) 0.38636(17) 0.51848(8) 0.0412(5) Uani 1 1 d . .
C18 C 0.30895(13) 0.3670(2) 0.52344(9) 0.0500(6) Uani 1 1 d . .
H18 H 0.3057 0.3410 0.5527 0.060 Uiso 1 1 calc R .
C19 C 0.25337(15) 0.3850(2) 0.48632(10) 0.0640(8) Uani 1 1 d . .
H19 H 0.2122 0.3728 0.4905 0.077 Uiso 1 1 calc R .
C20 C 0.25704(16) 0.4205(2) 0.44348(10) 0.0631(8) Uani 1 1 d . .
H20 H 0.2186 0.4317 0.4179 0.076 Uiso 1 1 calc R .
C21 C 0.31698(16) 0.4397(2) 0.43783(9) 0.0585(7) Uani 1 1 d . .
H21 H 0.3198 0.4643 0.4082 0.070 Uiso 1 1 calc R .
C22 C 0.37284(14) 0.42339(18) 0.47501(8) 0.0476(6) Uani 1 1 d . .
H22 H 0.4139 0.4374 0.4710 0.057 Uiso 1 1 calc R .
C23 C 0.49071(12) 0.34281(17) 0.55297(8) 0.0425(5) Uani 1 1 d . .
H23 H 0.5020 0.3363 0.5242 0.051 Uiso 1 1 calc R .
C24 C 0.53124(12) 0.33006(16) 0.59876(8) 0.0384(5) Uani 1 1 d . .
C25 C 0.60034(12) 0.30674(17) 0.61707(8) 0.0414(5) Uani 1 1 d . .
C26 C 0.62721(14) 0.2636(2) 0.66148(10) 0.0614(8) Uani 1 1 d . .
H26 H 0.6002 0.2464 0.6804 0.074 Uiso 1 1 calc R .
C27 C 0.69254(15) 0.2456(3) 0.67812(11) 0.0764(10) Uani 1 1 d . .
H27 H 0.7105 0.2167 0.7087 0.092 Uiso 1 1 calc R .
C28 C 0.73228(15) 0.2689(3) 0.65096(10) 0.0654(8) Uani 1 1 d . .
H28 H 0.7775 0.2564 0.6627 0.079 Uiso 1 1 calc R .
C29 C 0.70618(14) 0.3106(2) 0.60662(10) 0.0602(7) Uani 1 1 d . .
H29 H 0.7334 0.3270 0.5877 0.072 Uiso 1 1 calc R .
C30 C 0.64058(13) 0.3285(2) 0.58968(9) 0.0510(6) Uani 1 1 d . .
H30 H 0.6227 0.3561 0.5588 0.061 Uiso 1 1 calc R .
C31 C 0.38765(10) 0.63842(16) 0.66727(8) 0.0349(5) Uani 1 1 d . .
C32 C 0.36877(11) 0.67356(17) 0.61766(8) 0.0367(5) Uani 1 1 d . .
C33 C 0.34253(13) 0.61285(19) 0.57860(8) 0.0482(6) Uani 1 1 d . .
H33 H 0.3358 0.5458 0.5837 0.058 Uiso 1 1 calc R .
C34 C 0.32622(15) 0.6489(2) 0.53268(9) 0.0593(7) Uani 1 1 d . .
H34 H 0.3088 0.6064 0.5064 0.071 Uiso 1 1 calc R .
C35 C 0.33498(14) 0.7466(2) 0.52450(10) 0.0570(7) Uani 1 1 d . .
H35 H 0.3238 0.7710 0.4927 0.068 Uiso 1 1 calc R .
C36 C 0.35993(14) 0.8078(2) 0.56267(9) 0.0537(7) Uani 1 1 d . .
H36 H 0.3657 0.8751 0.5574 0.064 Uiso 1 1 calc R .
C37 C 0.37668(12) 0.77138(18) 0.60870(9) 0.0472(6) Uani 1 1 d . .
H37 H 0.3940 0.8143 0.6349 0.057 Uiso 1 1 calc R .
C38 C 0.40202(11) 0.69453(17) 0.70871(8) 0.0390(5) Uani 1 1 d . .
H38 H 0.4012 0.7636 0.7105 0.047 Uiso 1 1 calc R .
C39 C 0.41773(10) 0.63042(16) 0.74661(8) 0.0360(5) Uani 1 1 d . .
C40 C 0.43591(10) 0.64848(17) 0.79853(8) 0.0372(5) Uani 1 1 d . .
C41 C 0.44266(13) 0.74389(19) 0.81538(9) 0.0485(6) Uani 1 1 d . .
H41 H 0.4358 0.7966 0.7934 0.058 Uiso 1 1 calc R .
C42 C 0.45919(14) 0.7626(2) 0.86369(10) 0.0542(7) Uani 1 1 d . .
H42 H 0.4632 0.8281 0.8748 0.065 Uiso 1 1 calc R .
C43 C 0.46989(13) 0.6876(2) 0.89589(9) 0.0515(6) Uani 1 1 d . .
H43 H 0.4815 0.7009 0.9292 0.062 Uiso 1 1 calc R .
C44 C 0.46379(14) 0.5936(2) 0.87991(9) 0.0545(7) Uani 1 1 d . .
H44 H 0.4716 0.5416 0.9023 0.065 Uiso 1 1 calc R .
C45 C 0.44640(14) 0.57334(19) 0.83148(9) 0.0491(6) Uani 1 1 d . .
H45 H 0.4416 0.5076 0.8208 0.059 Uiso 1 1 calc R .
Cu1 Cu 0.373983(12) 0.416979(17) 0.642189(8) 0.02934(10) Uani 1 1 d .
;
;
N1 N 0.30555(9) 0.32423(13) 0.65132(6) 0.0371(4) Uani 1 1 d . .
N2 N 0.32720(9) 0.24761(13) 0.68097(7) 0.0388(4) Uani 1 1 d . .
H2 H 0.3683 0.2377 0.6968 0.047 Uiso 1 1 calc R .
N3 N 0.43240(9) 0.36959(14) 0.60349(6) 0.0374(4) Uani 1 1 d . .
N4 N 0.49439(9) 0.34656(13) 0.62788(6) 0.0376(4) Uani 1 1 d . .
H4A H 0.5091 0.3427 0.6593 0.045 Uiso 1 1 calc R .
N5 N 0.39382(9) 0.54348(14) 0.67874(6) 0.0360(4) Uani 1 1 d . .
N6 N 0.41200(9) 0.54080(13) 0.72716(6) 0.0365(4) Uani 1 1 d . .
H6A H 0.4192 0.4866 0.7440 0.044 Uiso 1 1 calc R .
O1 O 0.53986(9) 0.36630(12) 0.72868(6) 0.0479(4) Uani 1 1 d . .
O2 O 0.45875(8) 0.24408(14) 0.71219(6) 0.0512(4) Uani 1 1 d . .
S1 S 0.5000 0.30443(5) 0.7500 0.02995(17) Uani 1 2 d S .
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 C1 C8 110.0(2) . .
N1 C1 C2 122.7(2) . .
C8 C1 C2 127.3(2) . .
C3 C2 C7 119.2(2) . .
C3 C2 C1 121.8(2) . .
C7 C2 C1 119.0(2) . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 120.2(3) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 119.6(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 120.7(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C9 C8 C1 106.5(2) . .
C9 C8 H8 126.7 . .
C1 C8 H8 126.7 . .
N2 C9 C8 106.0(2) . .
N2 C9 C10 122.6(2) . .
C8 C9 C10 131.4(2) . .
C11 C10 C15 118.3(2) . .
C11 C10 C9 119.9(2) . .
C15 C10 C9 121.7(2) . .
C10 C11 C12 120.6(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.5(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 120.6(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 120.3(3) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
N3 C16 C23 109.7(2) . .
N3 C16 C17 121.9(2) . .
C23 C16 C17 128.4(2) . .
C18 C17 C22 118.7(2) . .
C18 C17 C16 122.3(2) . .
C22 C17 C16 119.0(2) . .
C19 C18 C17 120.6(2) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C20 C19 C18 120.6(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 119.5(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C17 120.3(3) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C24 C23 C16 106.8(2) . .
C24 C23 H23 126.6 . .
C16 C23 H23 126.6 . .
N4 C24 C23 105.8(2) . .
N4 C24 C25 122.4(2) . .
C23 C24 C25 131.8(2) . .
C30 C25 C26 118.5(2) . .
C30 C25 C24 119.4(2) . .
C26 C25 C24 122.0(2) . .
C27 C26 C25 120.4(3) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.6(3) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C29 119.6(3) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 120.0(3) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.8(2) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
N5 C31 C38 109.80(19) . .
N5 C31 C32 122.9(2) . .
C38 C31 C32 127.3(2) . .
C37 C32 C33 117.8(2) . .
C37 C32 C31 119.4(2) . .
C33 C32 C31 122.8(2) . .
C34 C33 C32 120.7(2) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 120.6(3) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C36 C35 C34 119.4(2) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C35 C36 C37 119.9(3) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C32 121.6(2) . .
C36 C37 H37 119.2 . .
C32 C37 H37 119.2 . .
C39 C38 C31 106.7(2) . .
C39 C38 H38 126.7 . .
C31 C38 H38 126.7 . .
N6 C39 C38 105.81(19) . .
N6 C39 C40 123.6(2) . .
C38 C39 C40 130.6(2) . .
C45 C40 C41 118.4(2) . .
C45 C40 C39 122.2(2) . .
C41 C40 C39 119.5(2) . .
C42 C41 C40 120.5(2) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C43 C42 C41 120.5(3) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C44 C43 C42 119.6(2) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C45 120.7(3) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C44 C45 C40 120.2(2) . .
C44 C45 H45 119.9 . .
C40 C45 H45 119.9 . .
N5 Cu1 N1 121.08(7) . .
N5 Cu1 N3 120.07(7) . .
N1 Cu1 N3 118.13(7) . .
C1 N1 N2 105.26(18) . .
C1 N1 Cu1 138.19(15) . .
N2 N1 Cu1 116.50(14) . .
C9 N2 N1 112.24(18) . .
C9 N2 H2 123.9 . .
N1 N2 H2 123.9 . .
C16 N3 N4 105.22(18) . .
C16 N3 Cu1 136.47(16) . .
N4 N3 Cu1 117.45(13) . .
C24 N4 N3 112.60(18) . .
C24 N4 H4A 123.7 . .
N3 N4 H4A 123.7 . .
C31 N5 N6 105.34(18) . .
C31 N5 Cu1 135.47(15) . .
N6 N5 Cu1 118.80(14) . .
C39 N6 N5 112.35(18) . .
C39 N6 H6A 123.8 . .
N5 N6 H6A 123.8 . .
O2 S1 O2 110.61(16) . 2_656
O2 S1 O1 107.87(9) . .
O2 S1 O1 110.35(10) 2_656 .
O2 S1 O1 110.35(10) . 2_656
O2 S1 O1 107.87(9) 2_656 2_656
O1 S1 O1 109.81(14) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(3) .
C1 C8 1.394(3) .
C1 C2 1.468(3) .
C2 C3 1.388(4) .
C2 C7 1.394(4) .
C3 C4 1.391(4) .
C3 H3 0.9500 .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 C6 1.374(5) .
C5 H5 0.9500 .
C6 C7 1.389(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.376(3) .
C8 H8 0.9500 .
C9 N2 1.348(3) .
C9 C10 1.471(3) .
C10 C11 1.380(4) .
C10 C15 1.390(4) .
C11 C12 1.382(4) .
C11 H11 0.9500 .
C12 C13 1.360(6) .
C12 H12 0.9500 .
C13 C14 1.372(5) .
C13 H13 0.9500 .
C14 C15 1.375(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N3 1.349(3) .
C16 C23 1.399(3) .
C16 C17 1.471(3) .
C17 C18 1.381(4) .
C17 C22 1.396(3) .
C18 C19 1.380(4) .
C18 H18 0.9500 .
C19 C20 1.371(4) .
C19 H19 0.9500 .
C20 C21 1.381(4) .
C20 H20 0.9500 .
C21 C22 1.380(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.376(3) .
C23 H23 0.9500 .
C24 N4 1.351(3) .
C24 C25 1.463(3) .
C25 C30 1.383(3) .
C25 C26 1.389(3) .
C26 C27 1.371(4) .
C26 H26 0.9500 .
C27 C28 1.374(4) .
C27 H27 0.9500 .
C28 C29 1.376(4) .
C28 H28 0.9500 .
C29 C30 1.377(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.342(3) .
C31 C38 1.392(3) .
C31 C32 1.469(3) .
C32 C37 1.388(3) .
C32 C33 1.391(3) .
C33 C34 1.377(3) .
C33 H33 0.9500 .
C34 C35 1.384(4) .
C34 H34 0.9500 .
C35 C36 1.374(4) .
C35 H35 0.9500 .
C36 C37 1.381(3) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.377(3) .
C38 H38 0.9500 .
C39 N6 1.345(3) .
C39 C40 1.474(3) .
C40 C45 1.384(3) .
C40 C41 1.391(3) .
C41 C42 1.377(4) .
C41 H41 0.9500 .
C42 C43 1.368(4) .
C42 H42 0.9500 .
C43 C44 1.365(4) .
C43 H43 0.9500 .
C44 C45 1.383(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
Cu1 N5 2.0165(19) .
Cu1 N1 2.0295(19) .
Cu1 N3 2.0418(19) .
N1 N2 1.354(3) .
N2 H2 0.8800 .
N3 N4 1.353(3) .
N4 H4A 0.8800 .
N5 N6 1.355(2) .
N6 H6A 0.8800 .
O1 S1 1.4761(16) .
O2 S1 1.4543(16) .
S1 O2 1.4543(16) 2_656
S1 O1 1.4761(16) 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 -0.039 0.250 261.1 30.0
2 0.500 0.039 0.750 261.2 31.9
3 1.000 0.461 0.250 261.1 30.0
4 1.000 0.539 0.750 261.1 31.9
