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#$Date: 2024-03-04 22:18:46 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715004.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_7715004
loop_
_publ_author_name
'Selaković, Snežana'
'Rodić, Marko V'
'Novaković, Irena'
'Matić, Ivana Z'
'Stanojković, Tatjana'
'Pirković, Andrea'
'Živković, Lada'
'Spremo-Potparević, Biljana'
'Milčić, Miloš'
'Medaković, Vesna'
'Dimiza, Filitsa'
'Psomas, George'
'Anđelković, Katarina'
'Šumar-Ristović, Maja'
_publ_section_title
;
 Cu(II) complexes with a salicylaldehyde derivative and α-diimines
 as co-ligands: synthesis, characterization, biological activity.
 Experimental and theoretical approach.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2770
_journal_page_last               2788
_journal_paper_doi               10.1039/d3dt03862a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 Cu N2 O5, B F4, H2 O'
_chemical_formula_sum            'C21 H19 B Cu F4 N2 O6'
_chemical_formula_weight         545.73
_chemical_name_common
'(methyl 3-formyl-4-hydroxybenzoate)(1,10-phenanthroline)aquacopper(II) tetrafluoroborate monohydrate'
_chemical_name_systematic
'(methyl 3-formyl-4-hydroxybenzoate)(1,10-phenanthroline)aquacopper(II) tetrafluoroborate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8478(6)
_cell_length_b                   16.7632(3)
_cell_length_c                   13.8843(4)
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7790
_cell_measurement_theta_min      3.0300
_cell_volume                     4458.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.237
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+3.7479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4392
_reflns_number_total             5285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03862a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715003--7715004.cif.'
_cod_original_cell_volume        4458.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715004
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29753(2) 0.40356(2) 0.39170(2) 0.03908(10) Uani 1 1 d . . . . .
F1 F 0.44456(12) 0.32601(16) 0.2447(2) 0.1289(9) Uani 1 1 d . . . . .
F2 F 0.48852(12) 0.23288(11) 0.16736(14) 0.0991(7) Uani 1 1 d . . . . .
O1 O 0.38360(8) 0.34908(9) 0.46032(12) 0.0479(4) Uani 1 1 d . . . . .
O2 O 0.24422(8) 0.30855(8) 0.36507(12) 0.0452(3) Uani 1 1 d . . . . .
O3 O 0.28979(9) -0.06511(10) 0.42151(13) 0.0541(4) Uani 1 1 d . . . . .
O4 O 0.39670(9) -0.01737(9) 0.49137(12) 0.0522(4) Uani 1 1 d . . . . .
O5 O 0.32748(10) 0.41170(13) 0.24336(14) 0.0644(5) Uani 1 1 d D . . . .
H5A H 0.2995(12) 0.4119(18) 0.1885(11) 0.077 Uiso 1 1 d D U . . .
H5B H 0.3604(10) 0.3845(16) 0.238(2) 0.077 Uiso 1 1 d D U . . .
N1 N 0.34020(10) 0.51029(10) 0.43687(14) 0.0436(4) Uani 1 1 d . . . . .
N2 N 0.21253(9) 0.47058(10) 0.33522(12) 0.0373(4) Uani 1 1 d . . . . .
C1 C 0.38917(12) 0.27540(13) 0.47283(16) 0.0443(5) Uani 1 1 d . . . . .
H1 H 0.433004 0.256489 0.506833 0.053 Uiso 1 1 calc R U . . .
C2 C 0.33602(11) 0.21735(12) 0.44090(14) 0.0371(4) Uani 1 1 d . . . . .
C3 C 0.26574(11) 0.23675(12) 0.38920(14) 0.0374(4) Uani 1 1 d . . . . .
C4 C 0.21755(11) 0.17255(12) 0.36258(16) 0.0423(5) Uani 1 1 d . . . . .
H4 H 0.171158 0.183468 0.330488 0.051 Uiso 1 1 calc R U . . .
C5 C 0.23784(12) 0.09574(12) 0.38303(16) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.205126 0.055144 0.363890 0.050 Uiso 1 1 calc R U . . .
C6 C 0.30802(11) 0.07577(12) 0.43309(15) 0.0385(4) Uani 1 1 d . . . . .
C7 C 0.35510(11) 0.13661(12) 0.46204(15) 0.0395(4) Uani 1 1 d . . . . .
H7 H 0.400797 0.124521 0.496473 0.047 Uiso 1 1 calc R U . . .
C8 C 0.32895(12) -0.00860(12) 0.44739(15) 0.0408(4) Uani 1 1 d . . . . .
C9 C 0.42373(16) -0.09769(14) 0.5017(2) 0.0633(7) Uani 1 1 d . . . . .
H9A H 0.472541 -0.096674 0.535622 0.095 Uiso 1 1 calc R U . . .
H9B H 0.417511 -0.120972 0.436747 0.095 Uiso 1 1 calc R U . . .
H9C H 0.399142 -0.128884 0.539480 0.095 Uiso 1 1 calc R U . . .
C10 C 0.40463(14) 0.52738(15) 0.4900(2) 0.0589(6) Uani 1 1 d . . . . .
H10 H 0.435623 0.485883 0.513780 0.071 Uiso 1 1 calc R U . . .
C11 C 0.42705(16) 0.60606(17) 0.5111(3) 0.0724(8) Uani 1 1 d . . . . .
H11 H 0.472363 0.616462 0.548643 0.087 Uiso 1 1 calc R U . . .
C12 C 0.38216(16) 0.66752(15) 0.4764(2) 0.0690(8) Uani 1 1 d . . . . .
H12 H 0.396997 0.719917 0.490063 0.083 Uiso 1 1 calc R U . . .
C13 C 0.31365(14) 0.65188(13) 0.42030(18) 0.0495(5) Uani 1 1 d . . . . .
C14 C 0.26159(16) 0.71126(14) 0.3815(2) 0.0585(6) Uani 1 1 d . . . . .
H14 H 0.273070 0.764902 0.392166 0.070 Uiso 1 1 calc R U . . .
C15 C 0.19662(15) 0.69110(14) 0.32999(19) 0.0546(6) Uani 1 1 d . . . . .
H15 H 0.164055 0.731092 0.306054 0.066 Uiso 1 1 calc R U . . .
C16 C 0.17634(12) 0.60909(13) 0.31112(16) 0.0434(5) Uani 1 1 d . . . . .
C17 C 0.10966(13) 0.58270(15) 0.25890(17) 0.0494(5) Uani 1 1 d . . . . .
H17 H 0.074686 0.619545 0.232397 0.059 Uiso 1 1 calc R U . . .
C18 C 0.09614(12) 0.50293(14) 0.24701(17) 0.0475(5) Uani 1 1 d . . . . .
H18 H 0.051957 0.485328 0.212600 0.057 Uiso 1 1 calc R U . . .
C19 C 0.14915(11) 0.44764(13) 0.28688(15) 0.0426(5) Uani 1 1 d . . . . .
H19 H 0.139344 0.393419 0.279024 0.051 Uiso 1 1 calc R U . . .
C20 C 0.22622(11) 0.55011(12) 0.34774(14) 0.0370(4) Uani 1 1 d . . . . .
C21 C 0.29511(11) 0.57114(13) 0.40253(15) 0.0410(5) Uani 1 1 d . . . . .
B1 B 0.500000 0.2795(2) 0.250000 0.0485(8) Uani 1 2 d S T P . .
B2 B 0.000000 0.2925(2) 0.250000 0.0682(9) Uani 1 2 d DS T P . .
F3A F 0.0559(3) 0.2496(5) 0.2839(10) 0.180(5) Uani 0.538(15) 1 d D . P A 1
F4A F -0.0047(6) 0.3394(5) 0.3248(5) 0.186(5) Uani 0.538(15) 1 d D . P A 1
F3B F 0.0211(6) 0.3381(3) 0.3298(2) 0.117(3) Uani 0.462(15) 1 d D . P A 2
F4B F -0.0524(3) 0.2475(3) 0.2597(8) 0.204(7) Uani 0.462(15) 1 d D . P A 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O2 Cu1 O1 94.28(6) . . ?
O2 Cu1 N2 91.43(6) . . ?
O1 Cu1 N2 172.45(7) . . ?
O2 Cu1 N1 168.04(7) . . ?
O1 Cu1 N1 91.20(7) . . ?
N2 Cu1 N1 82.29(7) . . ?
O2 Cu1 O5 97.92(8) . . ?
O1 Cu1 O5 93.82(7) . . ?
N2 Cu1 O5 90.28(7) . . ?
N1 Cu1 O5 92.30(8) . . ?
C1 O1 Cu1 124.44(15) . . ?
C3 O2 Cu1 127.09(14) . . ?
C8 O4 C9 117.0(2) . . ?
Cu1 O5 H5A 124(2) . . ?
Cu1 O5 H5B 117(2) . . ?
H5A O5 H5B 106(2) . . ?
C10 N1 C21 118.8(2) . . ?
C10 N1 Cu1 129.12(16) . . ?
C21 N1 Cu1 111.98(15) . . ?
C19 N2 C20 118.82(18) . . ?
C19 N2 Cu1 128.88(15) . . ?
C20 N2 Cu1 112.25(13) . . ?
O1 C1 C2 127.1(2) . . ?
O1 C1 H1 116.4 . . ?
C2 C1 H1 116.4 . . ?
C7 C2 C1 117.04(19) . . ?
C7 C2 C3 119.65(19) . . ?
C1 C2 C3 123.31(18) . . ?
O2 C3 C4 118.91(19) . . ?
O2 C3 C2 123.72(19) . . ?
C4 C3 C2 117.36(18) . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 118.22(19) . . ?
C7 C6 C8 121.9(2) . . ?
C5 C6 C8 119.79(19) . . ?
C6 C7 C2 121.7(2) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O3 C8 O4 122.62(19) . . ?
O3 C8 C6 124.8(2) . . ?
O4 C8 C6 112.54(19) . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 121.8(2) . . ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C21 116.6(2) . . ?
C12 C13 C14 125.2(2) . . ?
C21 C13 C14 118.2(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C20 C16 C17 116.6(2) . . ?
C20 C16 C15 118.2(2) . . ?
C17 C16 C15 125.2(2) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
N2 C19 C18 121.7(2) . . ?
N2 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N2 C20 C16 123.2(2) . . ?
N2 C20 C21 116.22(18) . . ?
C16 C20 C21 120.59(19) . . ?
N1 C21 C13 122.9(2) . . ?
N1 C21 C20 116.98(19) . . ?
C13 C21 C20 120.1(2) . . ?
F1 B1 F1 108.5(4) 2_655 . ?
F1 B1 F2 109.65(15) 2_655 2_655 ?
F1 B1 F2 109.66(16) . 2_655 ?
F1 B1 F2 109.65(16) 2_655 . ?
F1 B1 F2 109.65(15) . . ?
F2 B1 F2 109.7(3) 2_655 . ?
F3A B2 F3A 113.0(9) 2 . ?
F3A B2 F4B 105.5(5) 2 2 ?
F3A B2 F4B 26.1(7) . 2 ?
F4B B2 F3B 109.30(10) . . ?
F4B B2 F3B 109.35(10) 2 . ?
F3A B2 F3B 87.9(6) 2 2 ?
F3A B2 F3B 132.5(7) . 2 ?
F3A B2 F4A 112.5(6) 2 . ?
F3A B2 F4A 105.8(5) . . ?
F3A B2 F4A 105.8(5) 2 2 ?
F3A B2 F4A 112.5(6) . 2 ?
F4A B2 F4A 107.1(10) . 2 ?
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 O2 1.8941(15) . ?
Cu1 O1 1.9511(15) . ?
Cu1 N2 2.0074(17) . ?
Cu1 N1 2.0083(18) . ?
Cu1 O5 2.2925(18) . ?
F1 B1 1.335(3) . ?
F2 B1 1.357(3) . ?
O1 C1 1.248(3) . ?
O2 C3 1.292(2) . ?
O3 C8 1.218(3) . ?
O4 C8 1.331(3) . ?
O4 C9 1.443(3) . ?
O5 H5A 0.816(5) . ?
O5 H5B 0.815(5) . ?
N1 C10 1.329(3) . ?
N1 C21 1.358(3) . ?
N2 C19 1.318(3) . ?
N2 C20 1.363(3) . ?
C1 C2 1.418(3) . ?
C1 H1 0.9300 . ?
C2 C7 1.415(3) . ?
C2 C3 1.429(3) . ?
C3 C4 1.423(3) . ?
C4 C5 1.357(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(3) . ?
C6 C8 1.473(3) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(4) . ?
C12 H12 0.9300 . ?
C13 C21 1.407(3) . ?
C13 C14 1.434(4) . ?
C14 C15 1.344(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(3) . ?
C15 H15 0.9300 . ?
C16 C20 1.397(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.365(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.424(3) . ?
B2 F3A 1.302(6) 2 ?
B2 F3A 1.302(6) . ?
B2 F4B 1.320(4) . ?
B2 F4B 1.320(4) 2 ?
B2 F3B 1.321(3) . ?
B2 F3B 1.321(3) 2 ?
B2 F4A 1.325(6) . ?
B2 F4A 1.325(6) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5B F1 0.815(5) 1.919(7) 2.728(3) 172(3) . yes
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
O1 Cu1 O2 C3 -0.15(18) . . . . ?
N2 Cu1 O2 C3 -175.20(17) . . . . ?
N1 Cu1 O2 C3 -117.2(3) . . . . ?
O5 Cu1 O2 C3 94.31(18) . . . . ?
Cu1 O1 C1 C2 0.1(3) . . . . ?
O1 C1 C2 C7 178.8(2) . . . . ?
O1 C1 C2 C3 -1.0(4) . . . . ?
Cu1 O2 C3 C4 179.95(14) . . . . ?
Cu1 O2 C3 C2 -0.6(3) . . . . ?
C7 C2 C3 O2 -178.49(18) . . . . ?
C1 C2 C3 O2 1.3(3) . . . . ?
C7 C2 C3 C4 0.9(3) . . . . ?
C1 C2 C3 C4 -179.28(19) . . . . ?
O2 C3 C4 C5 177.7(2) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C4 C5 C6 C8 -175.62(19) . . . . ?
C5 C6 C7 C2 -1.8(3) . . . . ?
C8 C6 C7 C2 174.76(18) . . . . ?
C1 C2 C7 C6 -178.97(19) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C9 O4 C8 O3 4.1(3) . . . . ?
C9 O4 C8 C6 -175.19(19) . . . . ?
C7 C6 C8 O3 -178.5(2) . . . . ?
C5 C6 C8 O3 -2.0(3) . . . . ?
C7 C6 C8 O4 0.7(3) . . . . ?
C5 C6 C8 O4 177.22(17) . . . . ?
C21 N1 C10 C11 -0.1(4) . . . . ?
Cu1 N1 C10 C11 176.8(2) . . . . ?
N1 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C21 -0.2(4) . . . . ?
C11 C12 C13 C14 178.9(3) . . . . ?
C12 C13 C14 C15 -178.6(3) . . . . ?
C21 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C20 -0.1(3) . . . . ?
C14 C15 C16 C17 179.5(2) . . . . ?
C20 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C18 -178.9(2) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 N2 C19 C18 1.0(3) . . . . ?
Cu1 N2 C19 C18 -176.27(15) . . . . ?
C17 C18 C19 N2 -0.7(3) . . . . ?
C19 N2 C20 C16 -0.5(3) . . . . ?
Cu1 N2 C20 C16 177.21(15) . . . . ?
C19 N2 C20 C21 178.58(17) . . . . ?
Cu1 N2 C20 C21 -3.7(2) . . . . ?
C17 C16 C20 N2 -0.3(3) . . . . ?
C15 C16 C20 N2 179.25(19) . . . . ?
C17 C16 C20 C21 -179.36(18) . . . . ?
C15 C16 C20 C21 0.2(3) . . . . ?
C10 N1 C21 C13 0.3(3) . . . . ?
Cu1 N1 C21 C13 -177.14(16) . . . . ?
C10 N1 C21 C20 -178.7(2) . . . . ?
Cu1 N1 C21 C20 3.8(2) . . . . ?
C12 C13 C21 N1 -0.1(3) . . . . ?
C14 C13 C21 N1 -179.3(2) . . . . ?
C12 C13 C21 C20 178.9(2) . . . . ?
C14 C13 C21 C20 -0.3(3) . . . . ?
N2 C20 C21 N1 -0.1(3) . . . . ?
C16 C20 C21 N1 179.02(18) . . . . ?
N2 C20 C21 C13 -179.13(18) . . . . ?
C16 C20 C21 C13 0.0(3) . . . . ?
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 1.000 0.057 0.250 85 17 '2(H2 O)'
2 0.500 0.557 0.250 85 17 '2(H2 O)'
3 0.500 0.443 0.750 85 17 '2(H2 O)'
4 1.000 0.943 0.750 85 17 '2(H2 O)'
