#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218879.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_7218879
loop_
_publ_author_name
'Mondal, Biplab'
'Kalita, Aswini'
'Kumar, Vikash'
_publ_section_title
;
 C-nitrosation of a -diketiminate ligand in copper(II) complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08281H
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C75 H96 Cu7 N6 O23, C2 H3 N'
_chemical_formula_sum            'C77 H99 Cu7 N7 O23'
_chemical_formula_weight         1935.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-30 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7589(3)
_cell_length_b                   22.7589(3)
_cell_length_c                   22.7589(3)
_cell_measurement_temperature    296(2)
_cell_volume                     11788.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  '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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15585
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0495
_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)+(0.0800P)²+0.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5668
_reflns_number_total             6992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08281h2.cif
_cod_data_source_block           exp_2009
_cod_original_cell_volume        11788.3(2)
_cod_original_sg_symbol_H-M      'P21 3'
_cod_database_code               7218879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'-x, y+1/2, -z+1/2'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
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
Cu2 Cu 0.34812(3) 0.34812(3) 0.34812(3) 0.0340(3) Uani 1 3 d S
Cu1 Cu 0.36789(3) 0.48397(3) 0.39698(3) 0.03581(17) Uani 1 1 d .
O5 O 0.31074(14) 0.42122(15) 0.39040(15) 0.0365(8) Uani 1 1 d .
C11 C 0.2684(2) 0.4280(2) 0.3450(2) 0.0319(10) Uani 1 1 d .
N2 N 0.17242(18) 0.38380(18) 0.35129(19) 0.0361(9) Uani 1 1 d .
C12 C 0.2059(2) 0.4247(2) 0.3711(2) 0.0361(12) Uani 1 1 d .
C17 C 0.0382(3) 0.3325(3) 0.4276(3) 0.0661(19) Uani 1 1 d .
H17 H 0.0276 0.3054 0.4564 0.079 Uiso 1 1 calc R
C20 C 0.0693(3) 0.4108(3) 0.3388(3) 0.0602(18) Uani 1 1 d .
C14 C 0.1126(2) 0.3791(2) 0.3698(2) 0.0419(12) Uani 1 1 d .
C13 C 0.1880(2) 0.4697(2) 0.4162(2) 0.0438(13) Uani 1 1 d .
H13A H 0.1660 0.5005 0.3974 0.066 Uiso 1 1 calc R
H13B H 0.2225 0.4861 0.4342 0.066 Uiso 1 1 calc R
H13C H 0.1642 0.4514 0.4457 0.066 Uiso 1 1 calc R
C15 C 0.0964(3) 0.3398(3) 0.4140(3) 0.0531(15) Uani 1 1 d .
C21 C 0.0865(3) 0.4520(4) 0.2885(4) 0.095(3) Uani 1 1 d .
H21A H 0.0538 0.4566 0.2623 0.143 Uiso 1 1 calc R
H21B H 0.1192 0.4357 0.2675 0.143 Uiso 1 1 calc R
H21C H 0.0973 0.4897 0.3042 0.143 Uiso 1 1 calc R
C18 C -0.0043(3) 0.3639(4) 0.4000(3) 0.074(2) Uani 1 1 d .
H18 H -0.0436 0.3591 0.4104 0.089 Uiso 1 1 calc R
C16 C 0.1415(3) 0.3041(3) 0.4468(3) 0.068(2) Uani 1 1 d .
H16A H 0.1491 0.3221 0.4842 0.102 Uiso 1 1 calc R
H16B H 0.1772 0.3024 0.4244 0.102 Uiso 1 1 calc R
H16C H 0.1268 0.2650 0.4528 0.102 Uiso 1 1 calc R
C19 C 0.0115(3) 0.4031(3) 0.3562(4) 0.075(2) Uani 1 1 d .
H19 H -0.0177 0.4250 0.3378 0.090 Uiso 1 1 calc R
N1 N 0.31552(18) 0.52260(17) 0.33788(18) 0.0341(10) Uani 1 1 d .
C9 C 0.2764(2) 0.4899(2) 0.3167(2) 0.0316(11) Uani 1 1 d .
C10 C 0.2349(2) 0.5048(2) 0.2683(2) 0.0429(13) Uani 1 1 d .
H10A H 0.2032 0.5280 0.2837 0.064 Uiso 1 1 calc R
H10B H 0.2195 0.4693 0.2516 0.064 Uiso 1 1 calc R
H10C H 0.2552 0.5267 0.2386 0.064 Uiso 1 1 calc R
C6 C 0.3656(2) 0.5905(2) 0.2706(2) 0.0438(13) Uani 1 1 d .
C8 C 0.3260(2) 0.5818(2) 0.3160(2) 0.0389(12) Uani 1 1 d .
C2 C 0.2977(3) 0.6286(2) 0.3447(3) 0.0470(14) Uani 1 1 d .
C5 C 0.3744(3) 0.6474(3) 0.2501(3) 0.0552(16) Uani 1 1 d .
H5 H 0.3981 0.6536 0.2174 0.066 Uiso 1 1 calc R
O4 O 0.42920(13) 0.42920(13) 0.42920(13) 0.0326(13) Uani 1 3 d S
O2 O 0.42874(17) 0.54468(16) 0.38939(18) 0.0461(9) Uani 1 1 d .
O3 O 0.3317(2) 0.51872(19) 0.4860(2) 0.0627(12) Uani 1 1 d .
C3 C 0.3116(3) 0.6855(3) 0.3248(3) 0.0655(19) Uani 1 1 d .
H3A H 0.2958 0.7180 0.3439 0.079 Uiso 1 1 calc R
C4 C 0.3489(3) 0.6938(3) 0.2769(3) 0.0608(18) Uani 1 1 d .
H4 H 0.3562 0.7316 0.2632 0.073 Uiso 1 1 calc R
C1 C 0.2560(3) 0.6201(3) 0.3941(3) 0.070(2) Uani 1 1 d .
H1A H 0.2190 0.6064 0.3791 0.106 Uiso 1 1 calc R
H1B H 0.2503 0.6567 0.4142 0.106 Uiso 1 1 calc R
H1C H 0.2717 0.5916 0.4210 0.106 Uiso 1 1 calc R
C7 C 0.3979(3) 0.5400(3) 0.2423(3) 0.0595(17) Uani 1 1 d .
H7A H 0.4316 0.5301 0.2656 0.089 Uiso 1 1 calc R
H7B H 0.4103 0.5512 0.2036 0.089 Uiso 1 1 calc R
H7C H 0.3723 0.5066 0.2398 0.089 Uiso 1 1 calc R
C22 C 0.4311(3) 0.5959(3) 0.4137(4) 0.0655(19) Uani 1 1 d .
C23 C 0.4758(4) 0.6362(4) 0.3890(5) 0.110(3) Uani 1 1 d .
H23A H 0.4566 0.6665 0.3668 0.165 Uiso 1 1 calc R
H23B H 0.5018 0.6146 0.3638 0.165 Uiso 1 1 calc R
H23C H 0.4979 0.6537 0.4204 0.165 Uiso 1 1 calc R
O1 O 0.3987(3) 0.6123(2) 0.4549(3) 0.0898(17) Uani 1 1 d .
O6 O 0.27626(15) 0.38530(14) 0.30301(15) 0.0367(8) Uani 1 1 d .
Cu3 Cu 0.21361(3) 0.32733(3) 0.29855(3) 0.04392(19) Uani 1 1 d .
O9 O 0.1502(2) 0.2703(2) 0.3052(2) 0.0734(14) Uani 1 1 d .
O7 O 0.26621(15) 0.26621(15) 0.26621(15) 0.0349(13) Uani 1 3 d S
C24 C 0.1567(5) 0.2170(6) 0.3349(6) 0.129(3) Uani 1 1 d DU
O8 O 0.2034(3) 0.1868(3) 0.3565(3) 0.107(2) Uani 1 1 d .
C25 C 0.1018(5) 0.1841(5) 0.3467(6) 0.153(4) Uani 1 1 d DU
H25A H 0.0712 0.1983 0.3213 0.229 Uiso 1 1 calc R
H25B H 0.0905 0.1896 0.3869 0.229 Uiso 1 1 calc R
H25C H 0.1082 0.1430 0.3394 0.229 Uiso 1 1 calc R
N3 N 0.4120(4) 0.5880(4) 0.0880(4) 0.171(11) Uani 1 3 d S
C27 C 0.4759(9) 0.5241(9) 0.0241(9) 0.171(11) Uani 1 3 d S
H27A H 0.5039 0.5482 0.0037 0.256 Uiso 1 1 calc R
H27B H 0.4518 0.5037 -0.0039 0.256 Uiso 1 1 calc R
H27C H 0.4963 0.4961 0.0482 0.256 Uiso 1 1 calc R
C26 C 0.4387(9) 0.5613(9) 0.0613(9) 0.127(8) Uani 1 3 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'
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
O5 Cu2 O5 98.23(12) . 4
O5 Cu2 O5 98.23(12) . 9
O5 Cu2 O5 98.23(12) 4 9
O5 Cu2 O6 103.48(12) . 4
O5 Cu2 O6 65.88(13) 4 4
O5 Cu2 O6 154.57(12) 9 4
O5 Cu2 O6 65.87(13) . .
O5 Cu2 O6 154.57(12) 4 .
O5 Cu2 O6 103.48(12) 9 .
O6 Cu2 O6 97.42(12) 4 .
O5 Cu2 O6 154.57(12) . 9
O5 Cu2 O6 103.48(12) 4 9
O5 Cu2 O6 65.87(13) 9 9
O6 Cu2 O6 97.42(12) 4 9
O6 Cu2 O6 97.42(12) . 9
O5 Cu1 O2 170.14(16) . .
O5 Cu1 N1 82.65(15) . .
O2 Cu1 N1 92.97(16) . .
O5 Cu1 O4 92.13(16) . .
O2 Cu1 O4 88.78(16) . .
N1 Cu1 O4 158.68(16) . .
O5 Cu1 O3 94.61(16) . .
O2 Cu1 O3 94.99(17) . .
N1 Cu1 O3 103.03(17) . .
O4 Cu1 O3 97.98(15) . .
C11 O5 Cu1 115.5(3) . .
C11 O5 Cu2 91.6(3) . .
Cu1 O5 Cu2 110.32(16) . .
O6 C11 O5 109.9(4) . .
O6 C11 C12 110.7(4) . .
O5 C11 C12 109.8(4) . .
O6 C11 C9 109.7(4) . .
O5 C11 C9 108.7(4) . .
C12 C11 C9 108.1(4) . .
C12 N2 C14 121.0(5) . .
C12 N2 Cu3 113.6(3) . .
C14 N2 Cu3 125.3(3) . .
N2 C12 C13 124.9(5) . .
N2 C12 C11 116.5(5) . .
C13 C12 C11 118.6(5) . .
C18 C17 C15 121.3(6) . .
C18 C17 H17 119.3 . .
C15 C17 H17 119.3 . .
C19 C20 C14 117.0(6) . .
C19 C20 C21 122.3(6) . .
C14 C20 C21 120.6(5) . .
C15 C14 C20 120.3(5) . .
C15 C14 N2 120.7(5) . .
C20 C14 N2 118.7(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C17 C15 C14 119.7(6) . .
C17 C15 C16 118.6(6) . .
C14 C15 C16 121.6(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C18 C19 119.1(6) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20 C19 C18 122.4(7) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C9 N1 C8 122.2(4) . .
C9 N1 Cu1 114.9(3) . .
C8 N1 Cu1 122.6(3) . .
N1 C9 C10 126.8(5) . .
N1 C9 C11 117.3(4) . .
C10 C9 C11 115.9(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C6 C5 118.5(6) . .
C8 C6 C7 121.7(5) . .
C5 C6 C7 119.7(5) . .
C6 C8 C2 122.4(5) . .
C6 C8 N1 119.6(5) . .
C2 C8 N1 117.9(5) . .
C8 C2 C3 116.4(6) . .
C8 C2 C1 123.0(5) . .
C3 C2 C1 120.5(6) . .
C4 C5 C6 121.0(6) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
Cu1 O4 Cu1 113.80(12) 4 .
Cu1 O4 Cu1 113.80(12) 4 9
Cu1 O4 Cu1 113.80(12) . 9
C22 O2 Cu1 128.8(4) . .
C4 C3 C2 120.8(6) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C5 C4 C3 120.5(6) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O1 C22 O2 124.4(6) . .
O1 C22 C23 120.4(7) . .
O2 C22 C23 115.1(8) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C11 O6 Cu3 114.9(3) . .
C11 O6 Cu2 92.7(3) . .
Cu3 O6 Cu2 108.76(15) . .
O6 Cu3 O9 172.47(19) . .
O6 Cu3 O7 93.03(17) . .
O9 Cu3 O7 90.54(19) . .
O6 Cu3 N2 82.87(15) . .
O9 Cu3 N2 91.93(18) . .
O7 Cu3 N2 164.31(18) . .
O6 Cu3 O8 92.7(2) . 9
O9 Cu3 O8 93.9(2) . 9
O7 Cu3 O8 90.7(2) . 9
N2 Cu3 O8 104.6(2) . 9
C24 O9 Cu3 122.6(5) . .
Cu3 O7 Cu3 112.92(14) 4 .
Cu3 O7 Cu3 112.91(14) 4 9
Cu3 O7 Cu3 112.92(14) . 9
O8 C24 O9 134.2(7) . .
O8 C24 C25 109.8(11) . .
O9 C24 C25 115.9(11) . .
C24 O8 Cu3 119.3(6) . 4
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C26 C27 180(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O5 2.102(3) .
Cu2 O5 2.102(3) 4
Cu2 O5 2.102(3) 9
Cu2 O6 2.108(4) 4
Cu2 O6 2.108(4) .
Cu2 O6 2.108(4) 9
Cu1 O5 1.937(3) .
Cu1 O2 1.964(4) .
Cu1 N1 2.001(4) .
Cu1 O4 2.0097(15) .
Cu1 O3 2.325(4) .
O5 C11 1.422(6) .
C11 O6 1.374(6) .
C11 C12 1.544(7) .
C11 C9 1.559(7) .
N2 C12 1.285(7) .
N2 C14 1.429(7) .
N2 Cu3 1.993(4) .
C12 C13 1.506(7) .
C17 C18 1.357(10) .
C17 C15 1.372(9) .
C17 H17 0.9300 .
C20 C19 1.385(9) .
C20 C14 1.410(8) .
C20 C21 1.530(9) .
C14 C15 1.395(8) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C15 C16 1.507(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C18 C19 1.387(10) .
C18 H18 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C19 H19 0.9300 .
N1 C9 1.257(6) .
N1 C8 1.455(6) .
C9 C10 1.489(7) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C6 C8 1.386(7) .
C6 C5 1.391(8) .
C6 C7 1.509(8) .
C8 C2 1.407(8) .
C2 C3 1.407(8) .
C2 C1 1.484(9) .
C5 C4 1.349(9) .
C5 H5 0.9300 .
O4 Cu1 2.0096(15) 4
O4 Cu1 2.0098(15) 9
O2 C22 1.293(8) .
C3 C4 1.396(10) .
C3 H3A 0.9300 .
C4 H4 0.9300 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C22 O1 1.250(9) .
C22 C23 1.480(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O6 Cu3 1.945(3) .
Cu3 O9 1.947(4) .
Cu3 O7 1.9773(17) .
Cu3 O8 2.346(6) 9
O9 C24 1.397(14) .
O7 Cu3 1.9772(17) 4
O7 Cu3 1.9774(17) 9
C24 O8 1.357(14) .
C24 C25 1.4801(10) .
O8 Cu3 2.346(6) 4
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
N3 C26 1.05(3) .
C27 C26 1.47(3) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
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 0.037 0.002 0.285 4573 601 ' '
