#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210928.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_7210928
loop_
_publ_author_name
'Akhuli, Bidyut'
'Ghosh, Tamal Kanti'
'Ghosh, Pradyut'
_publ_section_title
;
 Effect of coordinating (--CN) vs. non-coordinating (--F) substituents in
 3-pyridyl urea receptors toward second sphere sulfate recognition:
 selective crystallisation of CuSO4 from mixtures of competing
 anions/cations
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9472
_journal_paper_doi               10.1039/c3ce40974k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C52 H40 Cu N16 O8 S'
_chemical_formula_weight         1112.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.663(2)
_cell_angle_beta                 109.9000(10)
_cell_angle_gamma                103.784(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2254(8)
_cell_length_b                   14.6731(9)
_cell_length_c                   17.1748(10)
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.39
_cell_volume                     2944.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.1'
_computing_publication_material  'ORTEP 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0543
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43020
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The unit cell contains some disordered solvent molecules which has been treated as a diffuse contribution to the overall scatterin without
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+2.8182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                8144
_reflns_number_total             10556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40974k.txt
_cod_data_source_block           PY4CNU_CuSO4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_sg_symbol_H-M      'P-1   '
_cod_database_code               7210928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.92397(3) 0.64181(3) 0.66597(3) 0.02234(13) Uani 1 1 d .
S1 S 0.51000(6) 0.80504(6) 0.18235(5) 0.02099(19) Uani 1 1 d .
N1 N 1.0067(2) 0.66026(18) 0.79276(17) 0.0224(6) Uani 1 1 d .
N2 N 0.8380(2) 0.63171(18) 0.54146(17) 0.0221(6) Uani 1 1 d .
N3 N 0.7797(2) 0.56166(18) 0.67004(17) 0.0217(6) Uani 1 1 d .
N16 N 0.8702(2) -0.2012(2) 0.71566(18) 0.0272(6) Uani 1 1 d .
O7 O 0.84057(18) 0.31340(15) 0.71814(14) 0.0240(5) Uani 1 1 d .
C20 C 0.6075(3) 0.9881(2) 0.4394(2) 0.0235(7) Uani 1 1 d .
C37 C 0.8786(3) 0.0380(2) 0.7191(2) 0.0245(7) Uani 1 1 d .
H37 H 0.9242 0.0297 0.6894 0.029 Uiso 1 1 calc R
O8 O 1.05154(19) 0.98263(16) 0.62722(16) 0.0318(6) Uani 1 1 d .
N7 N 0.6915(2) 0.77274(18) 0.40918(17) 0.0223(6) Uani 1 1 d .
H7 H 0.6608 0.7661 0.3549 0.027 Uiso 1 1 calc R
N4 N 1.0671(2) 0.71979(18) 0.65682(17) 0.0214(6) Uani 1 1 d .
O1 O 0.52155(18) 0.75057(16) 0.24952(14) 0.0281(5) Uani 1 1 d .
O5 O 1.3006(2) 0.58203(18) 0.83715(15) 0.0333(6) Uani 1 1 d .
O6 O 0.7463(2) 0.88320(17) 0.53793(15) 0.0355(6) Uani 1 1 d .
C42 C 1.1983(3) 0.8753(2) 0.6804(2) 0.0234(7) Uani 1 1 d .
N11 N 1.2265(2) 0.97554(18) 0.70506(19) 0.0275(7) Uani 1 1 d .
H11 H 1.2952 1.0088 0.7381 0.033 Uiso 1 1 calc R
C17 C 0.7343(2) 0.6989(2) 0.4348(2) 0.0200(7) Uani 1 1 d .
O2 O 0.54337(19) 0.90842(16) 0.22431(15) 0.0301(5) Uani 1 1 d .
N12 N 1.1923(2) 1.12131(18) 0.71646(18) 0.0247(6) Uani 1 1 d .
H12 H 1.2589 1.1419 0.7566 0.030 Uiso 1 1 calc R
N9 N 0.6834(2) 0.33797(18) 0.73258(17) 0.0217(6) Uani 1 1 d .
H9 H 0.6276 0.3140 0.7462 0.026 Uiso 1 1 calc R
N13 N 0.9717(2) 1.4837(2) 0.63374(19) 0.0286(7) Uani 1 1 d .
N10 N 0.7453(2) 0.21662(18) 0.78011(17) 0.0210(6) Uani 1 1 d .
H10 H 0.7058 0.2190 0.8107 0.025 Uiso 1 1 calc R
N5 N 1.2834(2) 0.6712(2) 0.95048(18) 0.0306(7) Uani 1 1 d .
H5 H 1.3193 0.6992 1.0042 0.037 Uiso 1 1 calc R
N6 N 1.4518(2) 0.6488(2) 0.96560(18) 0.0295(7) Uani 1 1 d .
H6 H 1.4750 0.6909 1.0136 0.035 Uiso 1 1 calc R
N15 N 1.8556(3) 0.4624(2) 0.9207(2) 0.0421(8) Uani 1 1 d .
N14 N 0.5342(5) 1.3319(4) 0.4850(4) 0.1009(17) Uiso 1 1 d .
C33 C 0.7851(2) 0.1368(2) 0.7737(2) 0.0204(7) Uani 1 1 d .
C36 C 0.8349(3) -0.0368(2) 0.7510(2) 0.0227(7) Uani 1 1 d .
C31 C 0.6822(3) 0.5812(2) 0.6382(2) 0.0258(7) Uani 1 1 d .
H31 H 0.6812 0.6350 0.6158 0.031 Uiso 1 1 calc R
C18 C 0.8043(3) 0.7063(2) 0.5182(2) 0.0222(7) Uani 1 1 d .
H18 H 0.8284 0.7646 0.5592 0.027 Uiso 1 1 calc R
C43 C 1.0986(3) 0.8163(2) 0.6806(2) 0.0248(7) Uani 1 1 d .
H43 H 1.0522 0.8456 0.6981 0.030 Uiso 1 1 calc R
C29 C 0.5845(3) 0.4437(2) 0.6703(2) 0.0288(8) Uani 1 1 d .
H29 H 0.5185 0.4044 0.6711 0.035 Uiso 1 1 calc R
C48 C 1.0460(3) 1.3390(2) 0.6613(2) 0.0240(7) Uani 1 1 d .
C32 C 0.7631(2) 0.2916(2) 0.7423(2) 0.0197(7) Uani 1 1 d .
C16 C 0.7046(3) 0.6139(2) 0.3734(2) 0.0234(7) Uani 1 1 d .
H16 H 0.6600 0.6077 0.3166 0.028 Uiso 1 1 calc R
C19 C 0.6928(3) 0.8552(2) 0.4610(2) 0.0241(7) Uani 1 1 d .
C28 C 0.6850(3) 0.4216(2) 0.7022(2) 0.0207(7) Uani 1 1 d .
C10 C 1.6980(3) 0.5301(3) 0.9366(2) 0.0303(8) Uani 1 1 d .
C1 C 0.9587(3) 0.6857(2) 0.8470(2) 0.0258(7) Uani 1 1 d .
H1 H 0.8854 0.6891 0.8247 0.031 Uiso 1 1 calc R
C44 C 1.1484(3) 1.0234(2) 0.6786(2) 0.0252(7) Uani 1 1 d .
C11 C 1.5853(3) 0.4801(3) 0.8866(2) 0.0317(8) Uani 1 1 d .
H11A H 1.5657 0.4208 0.8481 0.038 Uiso 1 1 calc R
C39 C 1.1342(3) 0.6777(2) 0.6314(2) 0.0291(8) Uani 1 1 d .
H39 H 1.1114 0.6105 0.6126 0.035 Uiso 1 1 calc R
C3 C 1.1222(3) 0.7015(3) 0.9682(2) 0.0302(8) Uani 1 1 d .
H3 H 1.1614 0.7167 1.0272 0.036 Uiso 1 1 calc R
C41 C 1.2687(3) 0.8308(2) 0.6576(2) 0.0287(8) Uani 1 1 d .
H41 H 1.3375 0.8676 0.6593 0.034 Uiso 1 1 calc R
C27 C 0.7816(3) 0.4839(2) 0.7022(2) 0.0214(7) Uani 1 1 d .
H27 H 0.8500 0.4715 0.7253 0.026 Uiso 1 1 calc R
C13 C 1.7859(3) 0.4910(3) 0.9284(2) 0.0335(8) Uani 1 1 d .
C35 C 0.7698(3) -0.0229(2) 0.7978(2) 0.0278(8) Uani 1 1 d .
H35 H 0.7433 -0.0715 0.8217 0.033 Uiso 1 1 calc R
C45 C 1.1375(3) 1.1908(2) 0.6951(2) 0.0222(7) Uani 1 1 d .
C22 C 0.4868(3) 1.0885(3) 0.4070(2) 0.0338(8) Uani 1 1 d .
H22 H 0.4187 1.0964 0.3744 0.041 Uiso 1 1 calc R
C7 C 1.5305(3) 0.6065(3) 0.9511(2) 0.0272(7) Uani 1 1 d .
C46 C 1.1771(3) 1.2785(2) 0.7567(2) 0.0267(7) Uani 1 1 d .
H46 H 1.2347 1.2873 0.8094 0.032 Uiso 1 1 calc R
C5 C 1.1116(3) 0.6531(2) 0.8261(2) 0.0228(7) Uani 1 1 d .
H5A H 1.1444 0.6340 0.7890 0.027 Uiso 1 1 calc R
C51 C 1.0026(3) 1.4180(2) 0.6445(2) 0.0258(7) Uani 1 1 d .
C12 C 1.5013(3) 0.5181(2) 0.8937(2) 0.0294(8) Uani 1 1 d .
H12A H 1.4256 0.4843 0.8600 0.035 Uiso 1 1 calc R
C34 C 0.7447(3) 0.0629(2) 0.8088(2) 0.0291(8) Uani 1 1 d .
H34 H 0.7007 0.0718 0.8398 0.035 Uiso 1 1 calc R
C14 C 0.8061(3) 0.5489(2) 0.4816(2) 0.0289(8) Uani 1 1 d .
H14 H 0.8286 0.4970 0.4980 0.035 Uiso 1 1 calc R
C4 C 1.1726(3) 0.6730(2) 0.9133(2) 0.0248(7) Uani 1 1 d .
C49 C 1.0065(3) 1.2514(2) 0.5996(2) 0.0269(7) Uani 1 1 d .
H49 H 0.9492 1.2426 0.5468 0.032 Uiso 1 1 calc R
C15 C 0.7419(3) 0.5379(2) 0.3974(2) 0.0294(8) Uani 1 1 d .
H15 H 0.7235 0.4804 0.3569 0.035 Uiso 1 1 calc R
C8 C 1.6439(3) 0.6562(3) 1.0008(2) 0.0336(8) Uani 1 1 d .
H8 H 1.6637 0.7160 1.0387 0.040 Uiso 1 1 calc R
C47 C 1.1316(3) 1.3524(2) 0.7401(2) 0.0278(8) Uani 1 1 d .
H47 H 1.1582 1.4107 0.7814 0.033 Uiso 1 1 calc R
C2 C 1.0149(3) 0.7067(3) 0.9342(2) 0.0298(8) Uani 1 1 d .
H2 H 0.9798 0.7244 0.9701 0.036 Uiso 1 1 calc R
C38 C 0.8549(3) 0.1241(2) 0.7312(2) 0.0233(7) Uani 1 1 d .
H38 H 0.8860 0.1741 0.7107 0.028 Uiso 1 1 calc R
C21 C 0.5055(3) 1.0013(2) 0.3909(2) 0.0271(7) Uani 1 1 d .
H21 H 0.4497 0.9499 0.3471 0.032 Uiso 1 1 calc R
C25 C 0.6892(3) 1.0646(2) 0.5074(2) 0.0280(8) Uani 1 1 d .
H25 H 0.7560 1.0562 0.5419 0.034 Uiso 1 1 calc R
C50 C 1.0519(3) 1.1774(2) 0.6163(2) 0.0249(7) Uani 1 1 d .
H50 H 1.0252 1.1190 0.5749 0.030 Uiso 1 1 calc R
C23 C 0.5702(3) 1.1653(3) 0.4725(2) 0.0359(9) Uani 1 1 d .
C30 C 0.5830(3) 0.5234(2) 0.6379(2) 0.0320(8) Uani 1 1 d .
H30 H 0.5160 0.5384 0.6160 0.038 Uiso 1 1 calc R
C6 C 1.3415(3) 0.6296(3) 0.9108(2) 0.0275(8) Uani 1 1 d .
C40 C 1.2351(3) 0.7307(3) 0.6322(3) 0.0373(9) Uani 1 1 d .
H40 H 1.2808 0.6994 0.6158 0.045 Uiso 1 1 calc R
C9 C 1.7274(3) 0.6183(3) 0.9949(2) 0.0370(9) Uani 1 1 d .
H9A H 1.8029 0.6514 1.0295 0.044 Uiso 1 1 calc R
C24 C 0.6698(3) 1.1523(3) 0.5226(2) 0.0345(9) Uani 1 1 d .
H24 H 0.7244 1.2035 0.5672 0.041 Uiso 1 1 calc R
C26 C 0.5505(4) 1.2559(4) 0.4826(3) 0.0621(13) Uiso 1 1 d .
O3 O 0.58137(18) 0.78726(17) 0.13683(15) 0.0288(5) Uani 1 1 d .
O4 O 0.39004(18) 0.77149(16) 0.12313(14) 0.0267(5) Uani 1 1 d .
C52 C 0.8546(3) -0.1286(2) 0.7325(2) 0.0242(7) Uani 1 1 d .
N8 N 0.6225(2) 0.89964(19) 0.41358(17) 0.0251(6) Uani 1 1 d .
H8A H 0.5825 0.8686 0.3610 0.030 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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 N1 175.93(10)
N2 Cu1 N3 89.04(10)
N1 Cu1 N3 90.73(10)
N2 Cu1 N4 88.97(10)
N1 Cu1 N4 91.34(10)
N3 Cu1 N4 177.70(11)
O3 S1 O2 110.90(14)
O3 S1 O4 110.56(13)
O2 S1 O4 109.66(14)
O3 S1 O1 109.91(14)
O2 S1 O1 107.97(14)
O4 S1 O1 107.74(13)
C5 N1 C1 118.3(3)
C5 N1 Cu1 122.1(2)
C1 N1 Cu1 119.6(2)
C14 N2 C18 118.8(3)
C14 N2 Cu1 121.2(2)
C18 N2 Cu1 119.8(2)
C31 N3 C27 119.5(3)
C31 N3 Cu1 122.0(2)
C27 N3 Cu1 118.4(2)
N8 C20 C21 116.7(3)
N8 C20 C25 124.1(3)
C21 C20 C25 119.1(3)
C38 C37 C36 120.4(3)
C19 N7 C17 127.6(3)
C43 N4 C39 118.4(3)
C43 N4 Cu1 119.0(2)
C39 N4 Cu1 122.5(2)
C41 C42 N11 121.6(3)
C41 C42 C43 118.0(3)
N11 C42 C43 120.4(3)
C44 N11 C42 122.2(3)
C16 C17 C18 118.5(3)
C16 C17 N7 117.9(3)
C18 C17 N7 123.5(3)
C44 N12 C45 125.6(3)
C32 N9 C28 125.2(3)
C32 N10 C33 126.3(3)
C6 N5 C4 127.1(3)
C6 N6 C7 126.4(3)
C38 C33 N10 124.6(3)
C38 C33 C34 118.9(3)
N10 C33 C34 116.4(3)
C35 C36 C37 119.6(3)
C35 C36 C52 121.1(3)
C37 C36 C52 119.3(3)
N3 C31 C30 121.5(3)
N2 C18 C17 121.8(3)
N4 C43 C42 122.8(3)
C30 C29 C28 119.9(3)
C47 C48 C49 120.0(3)
C47 C48 C51 118.5(3)
C49 C48 C51 121.5(3)
O7 C32 N9 123.4(3)
O7 C32 N10 123.9(3)
N9 C32 N10 112.7(3)
C17 C16 C15 119.3(3)
O6 C19 N8 124.7(3)
O6 C19 N7 124.9(3)
N8 C19 N7 110.4(3)
C27 C28 C29 117.9(3)
C27 C28 N9 123.5(3)
C29 C28 N9 118.7(3)
C11 C10 C9 119.9(3)
C11 C10 C13 120.4(3)
C9 C10 C13 119.7(3)
N1 C1 C2 121.9(3)
O8 C44 N11 123.1(3)
O8 C44 N12 124.5(3)
N11 C44 N12 112.4(3)
C10 C11 C12 120.4(3)
N4 C39 C40 122.1(3)
C2 C3 C4 119.2(3)
C42 C41 C40 118.9(3)
N3 C27 C28 122.1(3)
N15 C13 C10 178.0(4)
C34 C35 C36 119.9(3)
C50 C45 C46 119.9(3)
C50 C45 N12 123.6(3)
C46 C45 N12 116.5(3)
C21 C22 C23 119.6(3)
C12 C7 C8 119.4(3)
C12 C7 N6 124.0(3)
C8 C7 N6 116.5(3)
C47 C46 C45 120.5(3)
N1 C5 C4 122.6(3)
N13 C51 C48 177.3(4)
C7 C12 C11 119.8(3)
C35 C34 C33 120.5(3)
N2 C14 C15 122.6(3)
C5 C4 N5 124.5(3)
C5 C4 C3 118.0(3)
N5 C4 C3 117.4(3)
C50 C49 C48 120.5(3)
C14 C15 C16 118.8(3)
C9 C8 C7 121.0(3)
C46 C47 C48 119.5(3)
C3 C2 C1 119.9(3)
C37 C38 C33 120.5(3)
C22 C21 C20 120.9(3)
C24 C25 C20 119.4(3)
C49 C50 C45 119.6(3)
C24 C23 C22 120.0(3)
C24 C23 C26 122.4(4)
C22 C23 C26 117.6(4)
C29 C30 C31 119.1(3)
O5 C6 N5 124.3(3)
O5 C6 N6 124.6(3)
N5 C6 N6 111.0(3)
C39 C40 C41 119.7(3)
C8 C9 C10 119.5(3)
C25 C24 C23 120.9(3)
N14 C26 C23 174.9(6)
N16 C52 C36 178.2(3)
C19 N8 C20 128.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N2 2.014(3)
Cu1 N1 2.018(3)
Cu1 N3 2.018(3)
Cu1 N4 2.035(3)
S1 O3 1.459(2)
S1 O2 1.466(2)
S1 O4 1.474(2)
S1 O1 1.486(2)
N1 C5 1.347(4)
N1 C1 1.350(4)
N2 C14 1.340(4)
N2 C18 1.342(4)
N3 C31 1.338(4)
N3 C27 1.343(4)
N16 C52 1.147(4)
O7 C32 1.224(4)
C20 N8 1.389(4)
C20 C21 1.399(5)
C20 C25 1.399(5)
C37 C38 1.376(4)
C37 C36 1.391(4)
O8 C44 1.218(4)
N7 C19 1.382(4)
N7 C17 1.399(4)
N4 C43 1.332(4)
N4 C39 1.343(4)
O5 C6 1.211(4)
O6 C19 1.216(4)
C42 C41 1.381(5)
C42 N11 1.388(4)
C42 C43 1.395(4)
N11 C44 1.374(4)
C17 C16 1.382(5)
C17 C18 1.387(4)
N12 C44 1.374(4)
N12 C45 1.408(4)
N9 C32 1.364(4)
N9 C28 1.403(4)
N13 C51 1.149(4)
N10 C32 1.372(4)
N10 C33 1.397(4)
N5 C6 1.372(4)
N5 C4 1.394(4)
N6 C6 1.372(4)
N6 C7 1.402(4)
N15 C13 1.137(5)
N14 C26 1.182(7)
C33 C38 1.387(4)
C33 C34 1.402(4)
C36 C35 1.390(5)
C36 C52 1.442(4)
C31 C30 1.379(5)
C29 C30 1.371(5)
C29 C28 1.391(4)
C48 C47 1.386(5)
C48 C49 1.393(5)
C48 C51 1.437(4)
C16 C15 1.385(5)
C19 N8 1.373(4)
C28 C27 1.381(4)
C10 C11 1.383(5)
C10 C9 1.391(5)
C10 C13 1.451(5)
C1 C2 1.372(5)
C11 C12 1.388(5)
C39 C40 1.368(5)
C3 C2 1.365(5)
C3 C4 1.397(5)
C41 C40 1.382(5)
C35 C34 1.379(5)
C45 C50 1.387(5)
C45 C46 1.393(5)
C22 C21 1.366(5)
C22 C23 1.389(5)
C7 C12 1.386(5)
C7 C8 1.389(5)
C46 C47 1.381(5)
C5 C4 1.382(5)
C14 C15 1.366(5)
C49 C50 1.381(5)
C8 C9 1.375(5)
C25 C24 1.376(5)
C23 C24 1.382(5)
C23 C26 1.412(6)
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
_platon_squeeze_void_content
1 -0.012 0.000 0.000 672 162 ' '
