#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014482.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_7014482
loop_
_publ_author_name
'Ren, Chen'
'Hou, Lei'
'Liu, Bin'
'Yang, Guo-Ping'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Distinct structures of coordination polymers incorporating flexible
 triazole-based ligand: topological diversities, crystal structures and
 property studies.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              793
_journal_page_last               804
_journal_paper_doi               10.1039/c0dt00894j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C23 H19 Cu N6 O5'
_chemical_formula_sum            'C23 H19 Cu N6 O5'
_chemical_formula_weight         522.98
_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                90.00
_cell_angle_beta                 116.123(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.600(4)
_cell_length_b                   11.5539(14)
_cell_length_c                   17.686(2)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.8855
_cell_measurement_theta_min      2.9615
_cell_volume                     5247.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12898
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.8656
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1755P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                3093
_reflns_number_total             4664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00894J.TXT
_cod_data_source_block           3
_cod_original_cell_volume        5247.3(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014482
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
Cu1 Cu 0.19909(3) 0.03632(5) 0.22981(4) 0.0508(3) Uani 1 1 d . . .
C1 C 0.2175(2) 0.1851(6) 0.3840(4) 0.0663(17) Uani 1 1 d . . .
H1 H 0.2311 0.1246 0.4222 0.080 Uiso 1 1 calc R . .
C2 C 0.1873(2) 0.2756(5) 0.2715(3) 0.0527(13) Uani 1 1 d . . .
H2 H 0.1747 0.2965 0.2152 0.063 Uiso 1 1 calc R . .
C3 C 0.1760(2) 0.4676(5) 0.3294(4) 0.0605(15) Uani 1 1 d . . .
H3A H 0.1680 0.4984 0.2740 0.073 Uiso 1 1 calc R . .
H3B H 0.2048 0.5121 0.3703 0.073 Uiso 1 1 calc R . .
C4 C 0.1303(2) 0.4822(5) 0.3461(4) 0.0547(14) Uani 1 1 d . . .
C5 C 0.0936(2) 0.3951(5) 0.3318(4) 0.0646(16) Uani 1 1 d . . .
H5 H 0.0986 0.3228 0.3134 0.077 Uiso 1 1 calc R . .
C6 C 0.0499(2) 0.4148(5) 0.3446(4) 0.0606(15) Uani 1 1 d . . .
H6 H 0.0258 0.3555 0.3345 0.073 Uiso 1 1 calc R . .
C7 C 0.0412(2) 0.5219(5) 0.3724(4) 0.0586(15) Uani 1 1 d . . .
C8 C 0.0797(3) 0.6042(6) 0.3922(5) 0.079(2) Uani 1 1 d . . .
H8 H 0.0763 0.6744 0.4150 0.095 Uiso 1 1 calc R . .
C9 C 0.1234(3) 0.5846(6) 0.3790(5) 0.0742(19) Uani 1 1 d . . .
H9 H 0.1486 0.6422 0.3927 0.089 Uiso 1 1 calc R . .
C10 C -0.0065(2) 0.5447(5) 0.3845(4) 0.0604(15) Uani 1 1 d . . .
C11 C -0.0361(2) 0.4572(5) 0.3939(4) 0.0602(15) Uani 1 1 d . . .
H11 H -0.0266 0.3806 0.3923 0.072 Uiso 1 1 calc R . .
C12 C -0.0805(2) 0.4820(5) 0.4060(4) 0.0633(16) Uani 1 1 d . . .
H12 H -0.1000 0.4215 0.4122 0.076 Uiso 1 1 calc R . .
C13 C -0.0954(2) 0.5922(5) 0.4086(4) 0.0611(15) Uani 1 1 d . . .
C14 C -0.0659(3) 0.6812(6) 0.3991(6) 0.099(3) Uani 1 1 d . . .
H14 H -0.0751 0.7578 0.4016 0.119 Uiso 1 1 calc R . .
C15 C -0.0232(3) 0.6563(6) 0.3863(6) 0.096(3) Uani 1 1 d . . .
H15 H -0.0046 0.7173 0.3783 0.115 Uiso 1 1 calc R . .
C16 C -0.1424(2) 0.6154(5) 0.4242(4) 0.0669(16) Uani 1 1 d . . .
H16A H -0.1712 0.5678 0.3866 0.080 Uiso 1 1 calc R . .
H16B H -0.1345 0.5934 0.4816 0.080 Uiso 1 1 calc R . .
C17 C -0.1788(2) 0.7971(5) 0.3401(4) 0.0559(14) Uani 1 1 d . . .
H17 H -0.1903 0.7639 0.2870 0.067 Uiso 1 1 calc R . .
C18 C -0.1630(4) 0.9171(6) 0.4369(4) 0.090(3) Uani 1 1 d . . .
H18 H -0.1628 0.9849 0.4654 0.108 Uiso 1 1 calc R . .
C19 C 0.2632(2) 0.3882(4) 0.1440(3) 0.0469(12) Uani 1 1 d . . .
C20 C 0.2568(2) 0.3154(4) 0.0711(3) 0.0415(11) Uani 1 1 d . . .
C21 C 0.2231(2) 0.2209(4) 0.0466(3) 0.0417(11) Uani 1 1 d . . .
C22 C 0.2162(2) 0.1576(4) -0.0239(3) 0.0435(11) Uani 1 1 d . . .
H22 H 0.1932 0.0955 -0.0403 0.052 Uiso 1 1 calc R . .
C23 C 0.1949(2) 0.1793(4) 0.0968(3) 0.0476(13) Uani 1 1 d . . .
N1 N 0.20261(17) 0.1718(4) 0.3007(3) 0.0528(11) Uani 1 1 d . . .
N2 N 0.2116(2) 0.2883(5) 0.4066(3) 0.0708(14) Uani 1 1 d . . .
N3 N 0.19209(16) 0.3473(4) 0.3331(3) 0.0530(11) Uani 1 1 d . . .
N4 N -0.18119(18) 0.9056(4) 0.3524(3) 0.0553(12) Uani 1 1 d . . .
N5 N -0.1461(3) 0.8164(6) 0.4711(4) 0.114(3) Uani 1 1 d . . .
N6 N -0.15817(17) 0.7371(4) 0.4114(3) 0.0509(11) Uani 1 1 d . . .
O1 O 0.30845(17) 0.4344(3) 0.1864(2) 0.0617(10) Uani 1 1 d . . .
O2 O 0.22649(15) 0.4064(3) 0.1608(2) 0.0547(9) Uani 1 1 d . . .
O3 O 0.22576(15) 0.1313(3) 0.1661(2) 0.0522(9) Uani 1 1 d . . .
O4 O 0.14787(17) 0.1904(4) 0.0701(3) 0.0706(12) Uani 1 1 d . . .
O5 O 0.0928(6) 0.0900(14) 0.1573(9) 0.191(6) Uani 0.60 1 d PU . .
O6 O 0.0599(10) 0.072(2) 0.9251(18) 0.201(10) Uani 0.40 1 d PU . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 165.09(17) . 4_545 ?
O3 Cu1 N1 89.86(16) . . ?
O1 Cu1 N1 89.29(18) 4_545 . ?
O3 Cu1 N4 92.58(16) . 2_545 ?
O1 Cu1 N4 91.01(18) 4_545 2_545 ?
N1 Cu1 N4 169.24(19) . 2_545 ?
N2 C1 N1 115.0(5) . . ?
N2 C1 H1 122.5 . . ?
N1 C1 H1 122.5 . . ?
N1 C2 N3 110.7(5) . . ?
N1 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
N3 C3 C4 113.0(5) . . ?
N3 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C9 C4 C5 117.5(5) . . ?
C9 C4 C3 119.4(5) . . ?
C5 C4 C3 123.1(5) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.1(6) . . ?
C8 C7 C10 121.3(6) . . ?
C6 C7 C10 121.5(5) . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 121.4(6) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C15 116.6(6) . . ?
C11 C10 C7 122.5(5) . . ?
C15 C10 C7 120.9(6) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.5(6) . . ?
C12 C13 C16 119.5(5) . . ?
C14 C13 C16 122.0(5) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 122.9(7) . . ?
C14 C15 H15 118.6 . . ?
C10 C15 H15 118.6 . . ?
N6 C16 C13 112.2(5) . . ?
N6 C16 H16A 109.2 . . ?
C13 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
C13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N4 C17 N6 112.6(5) . . ?
N4 C17 H17 123.7 . . ?
N6 C17 H17 123.7 . . ?
N5 C18 N4 108.0(6) . . ?
N5 C18 H18 126.0 . . ?
N4 C18 H18 126.0 . . ?
O2 C19 O1 122.3(5) . . ?
O2 C19 C20 121.1(5) . . ?
O1 C19 C20 116.6(5) . . ?
C21 C20 C22 118.5(4) . 7 ?
C21 C20 C19 121.3(4) . . ?
C22 C20 C19 120.2(4) 7 . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 C23 117.4(4) . . ?
C20 C21 C23 122.6(4) . . ?
C21 C22 C20 121.6(4) . 7 ?
C21 C22 H22 119.2 . . ?
C20 C22 H22 119.2 7 . ?
O4 C23 O3 126.5(5) . . ?
O4 C23 C21 121.3(5) . . ?
O3 C23 C21 112.2(5) . . ?
C2 N1 C1 102.5(5) . . ?
C2 N1 Cu1 124.2(4) . . ?
C1 N1 Cu1 133.2(4) . . ?
C1 N2 N3 102.8(5) . . ?
C2 N3 N2 109.0(5) . . ?
C2 N3 C3 129.9(5) . . ?
N2 N3 C3 120.9(5) . . ?
C17 N4 C18 105.1(5) . . ?
C17 N4 Cu1 129.2(4) . 2_565 ?
C18 N4 Cu1 125.4(4) . 2_565 ?
C18 N5 N6 109.5(6) . . ?
N5 N6 C17 104.3(5) . . ?
N5 N6 C16 125.9(5) . . ?
C17 N6 C16 128.8(5) . . ?
C19 O1 Cu1 105.6(3) . 4 ?
C23 O3 Cu1 121.1(3) . . ?
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
Cu1 O3 1.953(3) . ?
Cu1 O1 1.978(4) 4_545 ?
Cu1 N1 1.980(5) . ?
Cu1 N4 2.000(5) 2_545 ?
C1 N2 1.292(8) . ?
C1 N1 1.349(7) . ?
C1 H1 0.9300 . ?
C2 N1 1.303(7) . ?
C2 N3 1.326(6) . ?
C2 H2 0.9300 . ?
C3 N3 1.457(7) . ?
C3 C4 1.470(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.371(8) . ?
C4 C5 1.395(8) . ?
C5 C6 1.385(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(8) . ?
C7 C10 1.495(8) . ?
C8 C9 1.389(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.375(8) . ?
C10 C15 1.380(9) . ?
C11 C12 1.407(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(9) . ?
C13 C16 1.512(8) . ?
C14 C15 1.368(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N6 1.464(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N4 1.279(7) . ?
C17 N6 1.328(7) . ?
C17 H17 0.9300 . ?
C18 N5 1.302(9) . ?
C18 N4 1.355(7) . ?
C18 H18 0.9300 . ?
C19 O2 1.229(6) . ?
C19 O1 1.291(7) . ?
C19 C20 1.481(6) . ?
C20 C21 1.394(7) . ?
C20 C22 1.398(6) 7 ?
C21 C22 1.383(6) . ?
C21 C23 1.517(7) . ?
C22 C20 1.398(6) 7 ?
C22 H22 0.9300 . ?
C23 O4 1.220(7) . ?
C23 O3 1.278(6) . ?
N2 N3 1.352(6) . ?
N4 Cu1 2.000(5) 2_565 ?
N5 N6 1.324(7) . ?
O1 Cu1 1.978(4) 4 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C3 C4 C9 153.0(6) . . . . ?
N3 C3 C4 C5 -25.5(9) . . . . ?
C9 C4 C5 C6 4.7(9) . . . . ?
C3 C4 C5 C6 -176.8(6) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C5 C6 C7 C8 -4.5(9) . . . . ?
C5 C6 C7 C10 178.6(6) . . . . ?
C6 C7 C8 C9 4.9(10) . . . . ?
C10 C7 C8 C9 -178.3(6) . . . . ?
C5 C4 C9 C8 -4.4(10) . . . . ?
C3 C4 C9 C8 177.0(6) . . . . ?
C7 C8 C9 C4 -0.4(11) . . . . ?
C8 C7 C10 C11 -156.9(7) . . . . ?
C6 C7 C10 C11 19.9(10) . . . . ?
C8 C7 C10 C15 23.5(10) . . . . ?
C6 C7 C10 C15 -159.8(7) . . . . ?
C15 C10 C11 C12 -0.9(11) . . . . ?
C7 C10 C11 C12 179.4(6) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C11 C12 C13 C16 -178.2(6) . . . . ?
C12 C13 C14 C15 0.9(12) . . . . ?
C16 C13 C14 C15 179.1(8) . . . . ?
C13 C14 C15 C10 -2.0(15) . . . . ?
C11 C10 C15 C14 1.9(13) . . . . ?
C7 C10 C15 C14 -178.4(8) . . . . ?
C12 C13 C16 N6 -170.6(5) . . . . ?
C14 C13 C16 N6 11.3(10) . . . . ?
O2 C19 C20 C21 -34.1(7) . . . . ?
O1 C19 C20 C21 148.4(5) . . . . ?
O2 C19 C20 C22 144.3(5) . . . 7 ?
O1 C19 C20 C22 -33.2(7) . . . 7 ?
C22 C20 C21 C22 -1.2(8) 7 . . . ?
C19 C20 C21 C22 177.2(5) . . . . ?
C22 C20 C21 C23 175.7(5) 7 . . . ?
C19 C20 C21 C23 -5.9(7) . . . . ?
C20 C21 C22 C20 1.2(8) . . . 7 ?
C23 C21 C22 C20 -175.8(5) . . . 7 ?
C22 C21 C23 O4 -72.6(6) . . . . ?
C20 C21 C23 O4 110.5(6) . . . . ?
C22 C21 C23 O3 105.9(5) . . . . ?
C20 C21 C23 O3 -71.1(6) . . . . ?
N3 C2 N1 C1 -0.6(6) . . . . ?
N3 C2 N1 Cu1 177.1(3) . . . . ?
N2 C1 N1 C2 1.0(7) . . . . ?
N2 C1 N1 Cu1 -176.4(4) . . . . ?
O3 Cu1 N1 C2 43.9(5) . . . . ?
O1 Cu1 N1 C2 -151.0(4) 4_545 . . . ?
N4 Cu1 N1 C2 -59.3(11) 2_545 . . . ?
O3 Cu1 N1 C1 -139.1(5) . . . . ?
O1 Cu1 N1 C1 26.0(6) 4_545 . . . ?
N4 Cu1 N1 C1 117.7(9) 2_545 . . . ?
N1 C1 N2 N3 -1.0(7) . . . . ?
N1 C2 N3 N2 0.1(6) . . . . ?
N1 C2 N3 C3 -174.3(5) . . . . ?
C1 N2 N3 C2 0.5(6) . . . . ?
C1 N2 N3 C3 175.5(5) . . . . ?
C4 C3 N3 C2 107.0(6) . . . . ?
C4 C3 N3 N2 -66.9(7) . . . . ?
N6 C17 N4 C18 -2.7(7) . . . . ?
N6 C17 N4 Cu1 170.6(4) . . . 2_565 ?
N5 C18 N4 C17 6.1(9) . . . . ?
N5 C18 N4 Cu1 -167.5(6) . . . 2_565 ?
N4 C18 N5 N6 -7.4(10) . . . . ?
C18 N5 N6 C17 5.6(9) . . . . ?
C18 N5 N6 C16 175.1(7) . . . . ?
N4 C17 N6 N5 -1.7(7) . . . . ?
N4 C17 N6 C16 -170.8(5) . . . . ?
C13 C16 N6 N5 -98.1(8) . . . . ?
C13 C16 N6 C17 68.9(8) . . . . ?
O2 C19 O1 Cu1 -3.0(6) . . . 4 ?
C20 C19 O1 Cu1 174.5(3) . . . 4 ?
O4 C23 O3 Cu1 13.8(7) . . . . ?
C21 C23 O3 Cu1 -164.6(3) . . . . ?
O1 Cu1 O3 C23 177.5(6) 4_545 . . . ?
N1 Cu1 O3 C23 -95.8(4) . . . . ?
N4 Cu1 O3 C23 73.7(4) 2_545 . . . ?
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 0.000 0.000 0.282 419.3 77.1
2 0.500 0.500 0.300 419.3 77.1
