#------------------------------------------------------------------------------
#$Date: 2017-07-04 04:01:13 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/64/1546440.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_1546440
loop_
_publ_author_name
'Truong, Thanh'
'Tran, Thuan V.'
'Le, Hanh T. N'
'Ha, Hiep Q.'
'Duong, Xuan N. T'
'Nguyen, Linh H. T'
'Doan, Tan L. H'
'Nguyen, Ha Lac'
_publ_section_title
;
 Five coordination Cu(II) cluster-based MOF and its application in
 synthesis of pharmaceuticals via Sp3C-H/N-H oxidative couplings
;
_journal_name_full               'Catal. Sci. Technol.'
_journal_paper_doi               10.1039/C7CY00882A
_journal_year                    2017
_chemical_formula_sum            'C23.5 H22.5 Cu3 N4.5 O13'
_chemical_formula_weight         766.58
_chemical_name_systematic        VNU-18
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-07 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2435(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9611(7)
_cell_length_b                   18.8833(9)
_cell_length_c                   15.2457(8)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      44.23
_cell_measurement_theta_min      2.97
_cell_volume                     4209.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  BrukerD8Venturediffractometer
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3180
_diffrn_reflns_theta_full        43.01
_diffrn_reflns_theta_max         43.01
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0574
_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)+(0.1364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                2376
_reflns_number_total             3180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cy00882a2.cif
_cod_data_source_block           VNU-18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C23.50 H22.50 Cu3 N4.50 O13'
_cod_database_code               1546440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.92505(8) 0.03318(6) 0.51518(7) 0.0237(5) Uani 1 1 d .
O1 O 0.7934(5) 0.0810(3) 0.5043(5) 0.052(2) Uani 1 1 d .
N1 N 0.7772(7) -0.2500 0.6045(6) 0.031(3) Uani 1 2 d S
C1 C 1.0677(9) 0.1165(5) 0.4734(6) 0.028(3) Uani 1 1 d .
Cu2 Cu 0.48268(8) -0.03344(6) 1.07270(8) 0.0242(5) Uani 1 1 d .
N2 N 0.6557(9) 0.0701(8) 0.4052(8) 0.102(4) Uani 1 1 d .
O2 O 0.5027(4) -0.1189(3) 1.0043(4) 0.0341(17) Uani 1 1 d .
C2 C 0.8128(6) -0.1920(5) 0.5852(6) 0.037(3) Uani 1 1 d U
H2 H 0.7868 -0.1499 0.5993 0.044 Uiso 1 1 calc R
Cu3 Cu 1.0000 0.0000 0.0000 0.0461(7) Uani 1 2 d S
N3 N 0.5981(7) -0.2500 0.7746(7) 0.038(3) Uani 1 2 d S
O3 O 0.8919(4) 0.0164(3) 0.3830(4) 0.0335(17) Uani 1 1 d .
C3 C 0.8882(7) -0.1873(5) 0.5444(6) 0.046(3) Uani 1 1 d U
Cu4 Cu 0.68013(15) -0.2500 0.68297(14) 0.0579(8) Uani 1 2 d SD
N4 N 0.7854(9) -0.2500 0.7882(8) 0.070(4) Uani 1 2 d S
O4 O 0.9840(5) 0.0360(3) 0.6431(4) 0.0346(17) Uani 1 1 d .
C4 C 0.9278(8) -0.2500 0.5249(7) 0.030(3) Uani 1 2 d SU
H4 H 0.9791 -0.2500 0.4996 0.036 Uiso 1 2 calc SR
O5 O 0.9931(5) 0.1177(3) 0.4946(4) 0.0358(18) Uani 1 1 d .
N5 N 1.0818(6) 0.0028(4) 0.9149(5) 0.032(2) Uani 1 1 d .
C5 C 1.0601(8) 0.0109(5) 0.6670(7) 0.026(2) Uani 1 1 d U
O6 O 1.1172(4) 0.0630(3) 0.4662(4) 0.0349(17) Uani 1 1 d .
N6 N 0.3305(9) -0.0705(7) 1.2661(10) 0.114(4) Uani 1 1 d .
C7 C 1.1986(6) 0.0067(4) 0.7954(6) 0.033(2) Uani 1 1 d U
H7 H 1.2373 0.0078 0.7551 0.039 Uiso 1 1 calc R
O7 O 1.3851(4) 0.0268(3) 0.8788(4) 0.0360(17) Uani 1 1 d .
C8 C 1.2333(6) 0.0022(4) 0.8842(6) 0.018(2) Uani 1 1 d U
O8 O 1.3580(4) -0.0271(3) 1.0017(5) 0.0350(17) Uani 1 1 d .
C9 C 1.1737(7) -0.0012(4) 0.9407(6) 0.031(2) Uani 1 1 d U
H9 H 1.1983 -0.0066 1.0016 0.037 Uiso 1 1 calc R
O9 O 0.4401(6) -0.0792(4) 1.1852(5) 0.065(2) Uani 1 1 d .
O10 O 0.5305(4) -0.0629(3) 0.8830(4) 0.0338(17) Uani 1 1 d .
C11 C 1.0502(6) 0.0080(5) 0.8281(7) 0.035(3) Uani 1 1 d U
H11 H 0.9872 0.0107 0.8074 0.042 Uiso 1 1 calc R
O11 O 0.6392(8) -0.1403(5) 0.6395(9) 0.214(7) Uani 1 1 d D
C12 C 1.3331(6) -0.0004(5) 0.9261(8) 0.025(2) Uani 1 1 d U
H12 H 0.618(2) -0.1091(15) 0.588(2) -0.079(9) Uiso 1 1 d .
O12 O 0.9881(8) 0.1186(6) -0.0087(8) 0.139(5) Uani 1 1 d .
C13 C 0.5764(6) -0.1910(5) 0.8126(6) 0.042(3) Uani 1 1 d U
H13 H 0.5870 -0.1484 0.7859 0.050 Uiso 1 1 calc R
O13 O 1.0987(7) 0.0616(5) 0.0947(7) 0.112(4) Uani 1 1 d .
C14 C 0.5396(6) -0.1871(4) 0.8878(6) 0.033(2) Uani 1 1 d U
C15 C 0.5216(8) -0.2500 0.9280(8) 0.033(3) Uani 1 2 d SU
H15 H 0.4982 -0.2500 0.9799 0.039 Uiso 1 2 calc SR
C16 C 0.5216(6) -0.1169(6) 0.9291(8) 0.031(3) Uani 1 1 d U
C17 C 0.3661(11) -0.0554(7) 1.1994(9) 0.082(4) Uani 1 1 d .
H17 H 0.3343 -0.0238 1.1573 0.099 Uiso 1 1 calc R
C19 C 0.3886(15) -0.1100(11) 1.3406(15) 0.227(10) Uani 1 1 d .
H19A H 0.3547 -0.1493 1.3569 0.340 Uiso 1 1 calc RU
H19B H 0.4068 -0.0792 1.3913 0.340 Uiso 1 1 calc RU
H19C H 0.4419 -0.1273 1.3218 0.340 Uiso 1 1 calc RU
C20 C 0.2439(11) -0.0469(9) 1.2860(14) 0.188(9) Uani 1 1 d .
H20A H 0.1944 -0.0725 1.2491 0.282 Uiso 1 1 calc RU
H20B H 0.2362 0.0028 1.2739 0.282 Uiso 1 1 calc RU
H20C H 0.2443 -0.0557 1.3481 0.282 Uiso 1 1 calc RU
C21 C 0.7292(10) 0.0434(7) 0.4544(10) 0.077(4) Uani 1 1 d .
H21 H 0.7365 -0.0055 0.4542 0.092 Uiso 1 1 calc R
C23 C 0.6373(11) 0.1497(10) 0.4060(12) 0.180(8) Uani 1 1 d .
H23A H 0.6031 0.1641 0.3482 0.270 Uiso 1 1 calc RU
H23B H 0.6944 0.1748 0.4194 0.270 Uiso 1 1 calc RU
H23C H 0.6029 0.1602 0.4509 0.270 Uiso 1 1 calc RU
C22 C 1.0563(13) 0.1144(8) 0.0558(13) 0.090(5) Uani 1 1 d U
C24 C 0.5888(11) 0.0225(10) 0.3565(12) 0.164(8) Uani 1 1 d .
H24A H 0.5811 0.0313 0.2933 0.247 Uiso 1 1 calc RU
H24B H 0.5315 0.0298 0.3742 0.247 Uiso 1 1 calc RU
H24C H 0.6087 -0.0254 0.3694 0.247 Uiso 1 1 calc RU
C25 C 1.1045(9) 0.1861(6) 0.1021(9) 0.080(4) Uani 1 1 d U
C26 C 1.0627(13) 0.2500 0.0604(13) 0.101(6) Uani 1 2 d SU
H26 H 1.0135 0.2500 0.0115 0.122 Uiso 1 2 calc SR
C27 C 1.1736(9) 0.1873(5) 0.1736(9) 0.077(4) Uani 1 1 d U
H27 H 1.1957 0.1444 0.1994 0.093 Uiso 1 1 calc R
C6 C 1.1052(6) 0.0097(4) 0.7647(6) 0.025(2) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O5 Cu1 O6 166.8(2) . 3_756
O5 Cu1 O4 89.9(2) . .
O6 Cu1 O4 88.4(2) 3_756 .
O5 Cu1 O3 89.7(2) . .
O6 Cu1 O3 88.9(2) 3_756 .
O4 Cu1 O3 166.0(2) . .
O5 Cu1 O1 98.3(3) . .
O6 Cu1 O1 94.7(3) 3_756 .
O4 Cu1 O1 106.1(3) . .
O3 Cu1 O1 87.8(3) . .
O5 Cu1 Cu1 82.6(2) . 3_756
O6 Cu1 Cu1 84.3(2) 3_756 3_756
O4 Cu1 Cu1 88.2(2) . 3_756
O3 Cu1 Cu1 77.89(19) . 3_756
O1 Cu1 Cu1 165.6(2) . 3_756
C21 O1 Cu1 111.6(7) . .
C2 N1 C2 117.8(11) 4 .
C2 N1 Cu4 120.7(6) 4 .
C2 N1 Cu4 120.7(6) . .
O5 C1 O6 128.1(8) . .
O5 C1 C3 118.6(9) . 3_756
O6 C1 C3 113.3(10) . 3_756
O8 Cu2 O7 166.6(2) 1_455 3_757
O8 Cu2 O10 88.8(2) 1_455 3_657
O7 Cu2 O10 88.7(2) 3_757 3_657
O8 Cu2 O2 89.5(2) 1_455 .
O7 Cu2 O2 89.9(2) 3_757 .
O10 Cu2 O2 166.9(2) 3_657 .
O8 Cu2 O9 93.3(3) 1_455 .
O7 Cu2 O9 99.9(3) 3_757 .
O10 Cu2 O9 91.7(3) 3_657 .
O2 Cu2 O9 101.4(3) . .
O8 Cu2 Cu2 80.9(2) 1_455 3_657
O7 Cu2 Cu2 85.7(2) 3_757 3_657
O10 Cu2 Cu2 84.23(19) 3_657 3_657
O2 Cu2 Cu2 82.6(2) . 3_657
O9 Cu2 Cu2 173.0(2) . 3_657
C21 N2 C24 118.1(16) . .
C21 N2 C23 120.7(13) . .
C24 N2 C23 120.9(14) . .
C16 O2 Cu2 123.6(6) . .
N1 C2 C3 124.8(9) . .
N5 Cu3 N5 180.0(3) 3_756 1_554
N5 Cu3 O13 89.6(3) 3_756 3_755
N5 Cu3 O13 90.4(3) 1_554 3_755
N5 Cu3 O13 90.4(3) 3_756 .
N5 Cu3 O13 89.6(3) 1_554 .
O13 Cu3 O13 179.998(1) 3_755 .
N5 Cu3 O12 90.7(3) 3_756 .
N5 Cu3 O12 89.3(3) 1_554 .
O13 Cu3 O12 117.4(3) 3_755 .
O13 Cu3 O12 62.6(3) . .
N5 Cu3 O12 89.3(3) 3_756 3_755
N5 Cu3 O12 90.7(3) 1_554 3_755
O13 Cu3 O12 62.6(3) 3_755 3_755
O13 Cu3 O12 117.4(3) . 3_755
O12 Cu3 O12 180.0(6) . 3_755
N5 Cu3 C22 89.4(4) 3_756 3_755
N5 Cu3 C22 90.6(4) 1_554 3_755
O13 Cu3 C22 31.4(5) 3_755 3_755
O13 Cu3 C22 148.6(5) . 3_755
O12 Cu3 C22 148.8(5) . 3_755
O12 Cu3 C22 31.2(5) 3_755 3_755
N5 Cu3 C22 90.6(4) 3_756 .
N5 Cu3 C22 89.4(4) 1_554 .
O13 Cu3 C22 148.6(5) 3_755 .
O13 Cu3 C22 31.4(5) . .
O12 Cu3 C22 31.2(5) . .
O12 Cu3 C22 148.8(5) 3_755 .
C22 Cu3 C22 179.999(1) 3_755 .
C13 N3 C13 114.2(11) . 4
C13 N3 Cu4 122.4(6) . .
C13 N3 Cu4 122.4(6) 4 .
C5 O3 Cu1 128.5(6) 3_756 .
C4 C3 C2 117.5(9) . .
C4 C3 C1 119.0(9) . 3_756
C2 C3 C1 123.3(8) . 3_756
N4 Cu4 N3 86.4(4) . .
N4 Cu4 N1 86.2(4) . .
N3 Cu4 N1 172.6(4) . .
N4 Cu4 O11 111.1(4) . 4
N3 Cu4 O11 92.1(2) . 4
N1 Cu4 O11 90.6(2) . 4
N4 Cu4 O11 111.1(4) . .
N3 Cu4 O11 92.1(2) . .
N1 Cu4 O11 90.6(2) . .
O11 Cu4 O11 137.7(8) 4 .
C27 N4 C27 115.2(15) 3_756 2_746
C27 N4 Cu4 122.4(8) 3_756 .
C27 N4 Cu4 122.4(8) 2_746 .
C5 O4 Cu1 118.8(6) . .
C3 C4 C3 117.6(12) . 4
C1 O5 Cu1 124.2(6) . .
C11 N5 C9 115.1(8) . .
C11 N5 Cu3 121.9(7) . 1_556
C9 N5 Cu3 123.0(6) . 1_556
O4 C5 O3 126.5(9) . 3_756
O4 C5 C6 119.9(9) . .
O3 C5 C6 113.5(10) 3_756 .
C1 O6 Cu1 120.7(6) . 3_756
C17 N6 C20 129.5(15) . .
C17 N6 C19 116.6(14) . .
C20 N6 C19 113.4(15) . .
C8 C7 C6 119.5(9) . .
C12 O7 Cu2 120.0(6) . 3_757
C7 C8 C9 118.2(8) . .
C7 C8 C12 124.7(9) . .
C9 C8 C12 117.1(9) . .
C12 O8 Cu2 127.1(6) . 1_655
N5 C9 C8 125.0(8) . .
C17 O9 Cu2 114.7(8) . .
C16 O10 Cu2 121.8(6) . 3_657
N5 C11 C6 124.2(9) . .
O8 C12 O7 126.1(9) . .
O8 C12 C8 119.1(10) . .
O7 C12 C8 114.8(10) . .
C22 O12 Cu3 81.4(10) . .
N3 C13 C14 125.9(9) . .
C22 O13 Cu3 84.7(10) . .
C13 C14 C15 118.2(8) . .
C13 C14 C16 122.1(8) . .
C15 C14 C16 119.7(9) . .
C14 C15 C14 117.5(12) 4 .
O2 C16 O10 127.7(9) . .
O2 C16 C14 117.0(9) . .
O10 C16 C14 115.3(10) . .
O9 C17 N6 126.1(13) . .
N2 C21 O1 123.8(13) . .
O12 C22 O13 131.4(15) . .
O12 C22 C25 119.9(16) . .
O13 C22 C25 108.8(16) . .
O12 C22 Cu3 67.4(9) . .
O13 C22 Cu3 63.9(8) . .
C25 C22 Cu3 172.7(14) . .
C27 C25 C26 122.2(13) . .
C27 C25 C22 124.5(13) . .
C26 C25 C22 113.2(14) . .
C25 C26 C25 113.5(18) . 4_565
C25 C27 N4 123.3(12) . 3_756
C7 C6 C11 117.9(8) . .
C7 C6 C5 123.3(9) . .
C11 C6 C5 118.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.953(6) .
Cu1 O6 1.963(6) 3_756
Cu1 O4 1.963(6) .
Cu1 O3 1.996(6) .
Cu1 O1 2.141(7) .
Cu1 Cu1 2.693(2) 3_756
O1 C21 1.302(14) .
N1 C2 1.280(10) 4
N1 C2 1.280(10) .
N1 Cu4 2.068(10) .
C1 O5 1.227(11) .
C1 O6 1.271(11) .
C1 C3 1.540(12) 3_756
Cu2 O8 1.951(6) 1_455
Cu2 O7 1.963(6) 3_757
Cu2 O10 1.965(6) 3_657
Cu2 O2 1.978(6) .
Cu2 O9 2.135(8) .
Cu2 Cu2 2.695(2) 3_657
N2 C21 1.295(14) .
N2 C24 1.430(17) .
N2 C23 1.528(17) .
O2 C16 1.239(10) .
C2 C3 1.401(12) .
Cu3 N5 1.964(7) 3_756
Cu3 N5 1.964(7) 1_554
Cu3 O13 2.171(9) 3_755
Cu3 O13 2.171(9) .
Cu3 O12 2.248(11) .
Cu3 O12 2.248(11) 3_755
Cu3 C22 2.407(14) 3_755
Cu3 C22 2.407(14) .
N3 C13 1.327(10) .
N3 C13 1.327(10) 4
N3 Cu4 2.046(10) .
O3 C5 1.263(10) 3_756
C3 C4 1.385(10) .
C3 C1 1.540(12) 3_756
Cu4 N4 1.995(14) .
Cu4 O11 2.222(8) 4
Cu4 O11 2.222(8) .
N4 C27 1.402(12) 3_756
N4 C27 1.402(12) 2_746
O4 C5 1.215(10) .
C4 C3 1.385(10) 4
N5 C11 1.311(10) .
N5 C9 1.350(10) .
N5 Cu3 1.964(7) 1_556
C5 O3 1.263(10) 3_756
C5 C6 1.500(12) .
O6 Cu1 1.963(6) 3_756
N6 C17 1.276(14) .
N6 C20 1.461(17) .
N6 C19 1.478(19) .
C7 C8 1.346(11) .
C7 C6 1.376(11) .
O7 C12 1.274(10) .
O7 Cu2 1.963(6) 3_757
C8 C9 1.367(11) .
C8 C12 1.495(12) .
O8 C12 1.241(10) .
O8 Cu2 1.951(6) 1_655
O9 C17 1.255(15) .
O10 C16 1.262(11) .
O10 Cu2 1.965(6) 3_657
C11 C6 1.396(11) .
O12 C22 1.260(18) .
C13 C14 1.376(11) .
O13 C22 1.260(18) .
C14 C15 1.388(10) .
C14 C16 1.516(12) .
C15 C14 1.388(10) 4
C22 C25 1.624(18) .
C25 C27 1.334(15) .
C25 C26 1.444(16) .
C26 C25 1.444(16) 4_565
C27 N4 1.402(12) 3_756
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 -0.011 0.750 0.157 827 22 ' '
2 -0.214 0.250 0.052 826 22 ' '
