#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:55:32 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518932.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_4518932
loop_
_publ_author_name
'Vegas, Verónica G'
'Latorre, Ana'
'Marcos, María Luisa'
'Gómez-García, Carlos J'
'Castillo, Óscar'
'Zamora, Félix'
'Gómez, Jacobo'
'Martínez-Costas, José'
'Vázquez López, Miguel'
'Somoza, Álvaro'
'Amo-Ochoa, Pilar'
_publ_contact_author
;
 Pilar Amo-Ochoa. Departamento de Quimica Inorganica. 
 Facultad de Ciencias
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_section_title
;
 Rational Design of Copper(II)-Uracil Nanoprocessed Coordination Polymers
 to Improve Their Cytotoxic Activity in Biological Media.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              36948
_journal_page_last               36957
_journal_paper_doi               10.1021/acsami.1c11612
_journal_volume                  13
_journal_year                    2021
_chemical_formula_iupac          '[Cu(C10H8N2)(C6H5N2O4)2]&#x00B7;3H2O'
_chemical_formula_moiety         'C22 H18 Cu N6 O8, 3(H2 O)'
_chemical_formula_sum            'C22 H24 Cu N6 O11'
_chemical_formula_weight         612.01
_chemical_name_systematic
; 
catena-poly[aqua(mu-4,4´-bipyridine)(mu-uracil-1-acetato)(uracil-1-acetato)
copper(II)] trihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                105.732(3)
_cell_angle_beta                 96.365(3)
_cell_angle_gamma                114.941(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2489(6)
_cell_length_b                   10.3638(5)
_cell_length_c                   15.0581(9)
_cell_measurement_reflns_used    23532
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      2.268
_cell_measurement_wavelength     0.71073
_cell_volume                     1348.68(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.268
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1182P)²+2.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                3524
_reflns_number_total             4921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c11612_si_002.cif
_cod_data_source_block           compound-CP1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518932--4518933.cif.
;
_cod_database_code               4518932
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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 0.89619(7) 0.51982(7) 0.41277(5) 0.0269(2) Uani 1 1 d . . . . .
N1C N 0.8397(5) 0.7938(5) 0.7386(4) 0.0456(13) Uani 1 1 d D . . . .
C2C C 0.7074(7) 0.6761(8) 0.7340(5) 0.0513(17) Uani 1 1 d D . . . .
O2C O 0.6769(6) 0.5431(5) 0.6961(4) 0.0704(15) Uani 1 1 d D . . . .
N3C N 0.6112(6) 0.7176(7) 0.7740(4) 0.0587(16) Uani 1 1 d D . . . .
H3C H 0.528005 0.645044 0.772598 0.070 Uiso 1 1 calc R U . . .
C4C C 0.6331(8) 0.8607(9) 0.8154(5) 0.061(2) Uani 1 1 d D . . . .
O4C O 0.5341(7) 0.8804(8) 0.8514(4) 0.096(2) Uani 1 1 d D . . . .
C5C C 0.7675(8) 0.9766(7) 0.8147(5) 0.062(2) Uani 1 1 d D . . . .
H5C H 0.788174 1.077632 0.840132 0.075 Uiso 1 1 calc R U . . .
C6C C 0.8686(7) 0.9414(7) 0.7767(5) 0.0519(17) Uani 1 1 d D . . . .
H6C H 0.958102 1.018974 0.776828 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9478(7) 0.7541(7) 0.6991(4) 0.0432(15) Uani 1 1 d . . . . .
H10A H 0.959037 0.681398 0.724101 0.052 Uiso 1 1 calc R U . . .
H10B H 1.043809 0.844601 0.719361 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9002(6) 0.6869(6) 0.5914(4) 0.0287(12) Uani 1 1 d D . . . .
O91 O 0.9541(4) 0.5991(4) 0.5544(3) 0.0280(8) Uani 1 1 d . . . . .
O92 O 0.8192(4) 0.7178(4) 0.5447(3) 0.0385(9) Uani 1 1 d . . . . .
N1A N 0.9001(9) 0.3991(10) 0.0966(5) 0.072(3) Uiso 0.626(9) 1 d D . P A 1
C2A C 1.0229(11) 0.5357(10) 0.1154(12) 0.062(4) Uiso 0.626(9) 1 d D . P A 1
O2A O 1.0214(10) 0.6568(9) 0.1469(7) 0.080(3) Uiso 0.626(9) 1 d D . P A 1
N3A N 1.1483(10) 0.5249(11) 0.1024(8) 0.085(4) Uiso 0.626(9) 1 d D . P A 1
H3A H 1.228106 0.609697 0.116875 0.102 Uiso 0.626(9) 1 calc R U P A 1
C4A C 1.1631(12) 0.3981(12) 0.0697(15) 0.122(7) Uiso 0.626(9) 1 d D . P A 1
O4A O 1.2903(10) 0.4189(17) 0.0587(10) 0.148(6) Uiso 0.626(9) 1 d D . P A 1
C5A C 1.0348(11) 0.2634(10) 0.0559(11) 0.076(4) Uiso 0.626(9) 1 d D . P A 1
H5A H 1.037112 0.171364 0.036790 0.091 Uiso 0.626(9) 1 calc R U P A 1
C6A C 0.9059(11) 0.2653(11) 0.0700(11) 0.096(5) Uiso 0.626(9) 1 d D . P A 1
H6A H 0.821864 0.174930 0.061407 0.116 Uiso 0.626(9) 1 calc R U P A 1
N1B N 0.8556(12) 0.3544(12) 0.0927(5) 0.064(5) Uiso 0.374(9) 1 d D . P A 2
C2B C 1.0029(13) 0.4433(13) 0.1006(18) 0.089(8) Uiso 0.374(9) 1 d D . P A 2
O2B O 1.050(3) 0.5811(12) 0.129(2) 0.127(9) Uiso 0.374(9) 1 d D . P A 2
N3B N 1.0876(16) 0.3742(16) 0.0747(17) 0.099(8) Uiso 0.374(9) 1 d D . P A 2
H3B H 1.177190 0.432468 0.074691 0.119 Uiso 0.374(9) 1 calc R U P A 2
C4B C 1.0460(16) 0.2243(16) 0.049(3) 0.18(2) Uiso 0.374(9) 1 d D . P A 2
O4B O 1.1670(16) 0.226(2) 0.037(2) 0.187(13) Uiso 0.374(9) 1 d D . P A 2
C5B C 0.8995(14) 0.1317(12) 0.0485(18) 0.099(9) Uiso 0.374(9) 1 d D . P A 2
H5B H 0.861609 0.027741 0.035205 0.119 Uiso 0.374(9) 1 calc R U P A 2
C6B C 0.8151(15) 0.2036(14) 0.0687(15) 0.069(6) Uiso 0.374(9) 1 d D . P A 2
H6B H 0.716555 0.140883 0.065613 0.083 Uiso 0.374(9) 1 calc R U P A 2
C7 C 0.7619(10) 0.4089(10) 0.1201(6) 0.077(2) Uiso 1 1 d . . . . .
H7A H 0.748561 0.482025 0.096485 0.092 Uiso 1 1 calc R U . A 1
H8A H 0.674594 0.310664 0.087721 0.092 Uiso 1 1 calc R U . A 1
C8 C 0.7752(7) 0.4557(8) 0.2254(5) 0.0479(16) Uani 1 1 d . . . . .
O81 O 0.8634(4) 0.4338(4) 0.2753(3) 0.0362(9) Uani 1 1 d . . . . .
O82 O 0.6987(6) 0.5126(7) 0.2565(4) 0.0761(16) Uani 1 1 d . . . . .
N11 N 0.7085(5) 0.3444(5) 0.4096(3) 0.0296(10) Uani 1 1 d . . . . .
C12 C 0.6031(6) 0.3591(6) 0.4498(4) 0.0374(14) Uani 1 1 d . . . . .
H12 H 0.617025 0.456716 0.479935 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4760(6) 0.2386(6) 0.4491(4) 0.0357(13) Uani 1 1 d . . . . .
H13 H 0.406232 0.255665 0.477978 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4512(6) 0.0909(6) 0.4053(4) 0.0280(12) Uani 1 1 d . . . . .
C15 C 0.5588(6) 0.0754(7) 0.3627(5) 0.0446(16) Uani 1 1 d . . . . .
H15 H 0.547608 -0.020875 0.331893 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6827(7) 0.2025(7) 0.3657(5) 0.0468(16) Uani 1 1 d . . . . .
H16 H 0.752457 0.188524 0.335362 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3173(5) -0.0416(6) 0.4054(4) 0.0284(12) Uani 1 1 d . . . . .
C18 C 0.2013(7) -0.0288(6) 0.4408(5) 0.0486(18) Uani 1 1 d . . . . .
H18 H 0.205132 0.065843 0.463861 0.058 Uiso 1 1 calc R U . . .
C19 C 0.0829(7) -0.1543(6) 0.4416(5) 0.0468(17) Uani 1 1 d . . . . .
H19 H 0.007536 -0.141686 0.465475 0.056 Uiso 1 1 calc R U . . .
N20 N 0.0679(5) -0.2946(5) 0.4103(3) 0.0296(10) Uani 1 1 d . . . . .
C21 C 0.1778(6) -0.3080(6) 0.3745(5) 0.0405(15) Uani 1 1 d . . . . .
H21 H 0.169989 -0.404370 0.350700 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2998(6) -0.1880(6) 0.3713(5) 0.0398(14) Uani 1 1 d . . . . .
H22 H 0.372596 -0.204250 0.345838 0.048 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O81 Cu1 O91 171.35(15) . . ?
O81 Cu1 N11 91.30(17) . . ?
O91 Cu1 N11 91.41(16) . . ?
O81 Cu1 N20 87.39(17) . 1_665 ?
O91 Cu1 N20 90.91(16) . 1_665 ?
N11 Cu1 N20 172.86(17) . 1_665 ?
O81 Cu1 O91 92.93(14) . 2_766 ?
O91 Cu1 O91 78.74(14) . 2_766 ?
N11 Cu1 O91 92.58(15) . 2_766 ?
N20 Cu1 O91 94.50(15) 1_665 2_766 ?
C6C N1C C2C 121.4(5) . . ?
C6C N1C C10 121.6(5) . . ?
C2C N1C C10 117.0(5) . . ?
O2C C2C N3C 122.3(6) . . ?
O2C C2C N1C 122.3(5) . . ?
N3C C2C N1C 115.3(6) . . ?
C4C N3C C2C 126.8(6) . . ?
C4C N3C H3C 116.6 . . ?
C2C N3C H3C 116.6 . . ?
O4C C4C N3C 119.1(7) . . ?
O4C C4C C5C 125.3(7) . . ?
N3C C4C C5C 115.6(6) . . ?
C6C C5C C4C 119.9(6) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
N1C C6C C5C 120.8(6) . . ?
N1C C6C H6C 119.6 . . ?
C5C C6C H6C 119.6 . . ?
N1C C10 C9 111.9(5) . . ?
N1C C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N1C C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O92 C9 O91 124.1(5) . . ?
O92 C9 C10 121.4(5) . . ?
O91 C9 C10 114.5(5) . . ?
C9 O91 Cu1 113.4(3) . . ?
C9 O91 Cu1 145.4(3) . 2_766 ?
Cu1 O91 Cu1 101.26(14) . 2_766 ?
C6A N1A C2A 122.0(8) . . ?
C6A N1A C7 122.3(8) . . ?
C2A N1A C7 115.2(8) . . ?
O2A C2A N3A 123.5(9) . . ?
O2A C2A N1A 122.2(9) . . ?
N3A C2A N1A 114.2(8) . . ?
C4A N3A C2A 128.4(9) . . ?
C4A N3A H3A 115.8 . . ?
C2A N3A H3A 115.8 . . ?
O4A C4A N3A 115.9(10) . . ?
O4A C4A C5A 130.0(12) . . ?
N3A C4A C5A 114.1(9) . . ?
C6A C5A C4A 120.8(9) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
N1A C6A C5A 120.3(8) . . ?
N1A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C7 N1B C6B 121.3(10) . . ?
C7 N1B C2B 124.4(10) . . ?
C6B N1B C2B 113.6(11) . . ?
O2B C2B N3B 123.8(16) . . ?
O2B C2B N1B 117.4(16) . . ?
N3B C2B N1B 118.7(11) . . ?
C4B N3B C2B 127.1(13) . . ?
C4B N3B H3B 116.5 . . ?
C2B N3B H3B 116.5 . . ?
O4B C4B N3B 100.0(11) . . ?
O4B C4B C5B 144.6(16) . . ?
N3B C4B C5B 115.4(12) . . ?
C6B C5B C4B 115.8(12) . . ?
C6B C5B H5B 122.1 . . ?
C4B C5B H5B 122.1 . . ?
N1B C6B C5B 129.0(13) . . ?
N1B C6B H6B 115.5 . . ?
C5B C6B H6B 115.5 . . ?
N1B C7 C8 114.0(7) . . ?
C8 C7 N1A 111.7(7) . . ?
C8 C7 H7A 109.3 . . ?
N1A C7 H7A 109.3 . . ?
C8 C7 H8A 109.3 . . ?
N1A C7 H8A 109.3 . . ?
H7A C7 H8A 107.9 . . ?
O82 C8 O81 124.5(6) . . ?
O82 C8 C7 118.0(6) . . ?
O81 C8 C7 117.5(6) . . ?
C8 O81 Cu1 116.0(4) . . ?
C16 N11 C12 116.1(4) . . ?
C16 N11 Cu1 120.0(4) . . ?
C12 N11 Cu1 123.9(4) . . ?
N11 C12 C13 123.8(5) . . ?
N11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 116.4(5) . . ?
C15 C14 C17 122.2(5) . . ?
C13 C14 C17 121.5(5) . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N11 C16 C15 123.8(5) . . ?
N11 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C22 C17 C18 115.4(5) . . ?
C22 C17 C14 121.7(5) . . ?
C18 C17 C14 122.9(5) . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N20 C19 C18 124.2(5) . . ?
N20 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C19 N20 C21 115.9(4) . . ?
C19 N20 Cu1 124.8(4) . 1_445 ?
C21 N20 Cu1 119.3(3) . 1_445 ?
N20 C21 C22 123.4(5) . . ?
N20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C17 120.9(5) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
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 O81 1.945(4) . ?
Cu1 O91 1.983(4) . ?
Cu1 N11 1.998(4) . ?
Cu1 N20 1.999(4) 1_665 ?
Cu1 O91 2.424(3) 2_766 ?
N1C C6C 1.364(7) . ?
N1C C2C 1.368(7) . ?
N1C C10 1.465(7) . ?
C2C O2C 1.223(7) . ?
C2C N3C 1.367(7) . ?
N3C C4C 1.351(8) . ?
N3C H3C 0.8600 . ?
C4C O4C 1.267(7) . ?
C4C C5C 1.398(9) . ?
C5C C6C 1.368(8) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C10 C9 1.510(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 O92 1.226(6) . ?
C9 O91 1.289(6) . ?
N1A C6A 1.364(7) . ?
N1A C2A 1.368(7) . ?
N1A C7 1.535(11) . ?
C2A O2A 1.222(7) . ?
C2A N3A 1.367(7) . ?
N3A C4A 1.351(8) . ?
N3A H3A 0.8600 . ?
C4A O4A 1.267(7) . ?
C4A C5A 1.398(9) . ?
C5A C6A 1.369(8) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
N1B C7 1.353(12) . ?
N1B C6B 1.364(7) . ?
N1B C2B 1.368(7) . ?
C2B O2B 1.223(7) . ?
C2B N3B 1.367(7) . ?
N3B C4B 1.351(8) . ?
N3B H3B 0.8600 . ?
C4B O4B 1.267(7) . ?
C4B C5B 1.398(9) . ?
C5B C6B 1.369(8) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7 C8 1.500(10) . ?
C7 H7A 0.9700 . ?
C7 H8A 0.9700 . ?
C8 O82 1.227(8) . ?
C8 O81 1.244(7) . ?
N11 C16 1.333(7) . ?
N11 C12 1.338(7) . ?
C12 C13 1.369(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(7) . ?
C14 C17 1.477(7) . ?
C15 C16 1.375(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.388(7) . ?
C17 C18 1.396(7) . ?
C18 C19 1.358(8) . ?
C18 H18 0.9300 . ?
C19 N20 1.335(7) . ?
C19 H19 0.9300 . ?
N20 C21 1.343(7) . ?
C21 C22 1.359(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
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
N3C H3C O82 0.86 2.11 2.946(8) 164.8 2_666
C5C H5C O2A 0.93 2.55 3.324(11) 140.6 2_776
C5B H5B O4B 0.93 2.43 3.31(2) 157.5 2_755
C13 H13 O92 0.93 2.44 3.249(6) 145.8 2_666
C18 H18 O92 0.93 2.39 3.268(7) 156.7 2_666
C21 H21 O2C 0.93 2.57 3.360(7) 142.6 2_656
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
C6C N1C C2C O2C 176.5(7) . . . . ?
C10 N1C C2C O2C -2.4(10) . . . . ?
C6C N1C C2C N3C -2.9(9) . . . . ?
C10 N1C C2C N3C 178.2(5) . . . . ?
O2C C2C N3C C4C -178.4(7) . . . . ?
N1C C2C N3C C4C 1.0(10) . . . . ?
C2C N3C C4C O4C -178.3(7) . . . . ?
C2C N3C C4C C5C 1.5(11) . . . . ?
O4C C4C C5C C6C 177.5(7) . . . . ?
N3C C4C C5C C6C -2.2(10) . . . . ?
C2C N1C C6C C5C 2.3(10) . . . . ?
C10 N1C C6C C5C -178.9(6) . . . . ?
C4C C5C C6C N1C 0.4(11) . . . . ?
C6C N1C C10 C9 -106.8(6) . . . . ?
C2C N1C C10 C9 72.1(7) . . . . ?
N1C C10 C9 O92 26.6(8) . . . . ?
N1C C10 C9 O91 -154.7(5) . . . . ?
O92 C9 O91 Cu1 1.1(6) . . . . ?
C10 C9 O91 Cu1 -177.6(3) . . . . ?
O92 C9 O91 Cu1 -177.8(3) . . . 2_766 ?
C10 C9 O91 Cu1 3.5(8) . . . 2_766 ?
C6A N1A C2A O2A -173.8(14) . . . . ?
C7 N1A C2A O2A -1.4(19) . . . . ?
C6A N1A C2A N3A 2(2) . . . . ?
C7 N1A C2A N3A 174.3(11) . . . . ?
O2A C2A N3A C4A 178.9(17) . . . . ?
N1A C2A N3A C4A 3(2) . . . . ?
C2A N3A C4A O4A 175.8(17) . . . . ?
C2A N3A C4A C5A -6(3) . . . . ?
O4A C4A C5A C6A -179(2) . . . . ?
N3A C4A C5A C6A 3(3) . . . . ?
C2A N1A C6A C5A -4(2) . . . . ?
C7 N1A C6A C5A -175.7(12) . . . . ?
C4A C5A C6A N1A 1(3) . . . . ?
C7 N1B C2B O2B -5(3) . . . . ?
C6B N1B C2B O2B -175(2) . . . . ?
C7 N1B C2B N3B 176.8(18) . . . . ?
C6B N1B C2B N3B 7(3) . . . . ?
O2B C2B N3B C4B 175(3) . . . . ?
N1B C2B N3B C4B -6(5) . . . . ?
C2B N3B C4B O4B -178(3) . . . . ?
C2B N3B C4B C5B 1(5) . . . . ?
O4B C4B C5B C6B -179(6) . . . . ?
N3B C4B C5B C6B 3(5) . . . . ?
C7 N1B C6B C5B -173(2) . . . . ?
C2B N1B C6B C5B -3(3) . . . . ?
C4B C5B C6B N1B -3(4) . . . . ?
C6B N1B C7 C8 89.4(14) . . . . ?
C2B N1B C7 C8 -79.9(17) . . . . ?
C6A N1A C7 C8 96.5(12) . . . . ?
C2A N1A C7 C8 -75.9(11) . . . . ?
N1B C7 C8 O82 176.8(8) . . . . ?
N1A C7 C8 O82 157.9(7) . . . . ?
N1B C7 C8 O81 -3.2(11) . . . . ?
N1A C7 C8 O81 -22.2(10) . . . . ?
O82 C8 O81 Cu1 -7.8(9) . . . . ?
C7 C8 O81 Cu1 172.3(5) . . . . ?
C16 N11 C12 C13 1.2(9) . . . . ?
Cu1 N11 C12 C13 -178.6(4) . . . . ?
N11 C12 C13 C14 0.4(9) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C12 C13 C14 C17 178.4(5) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C17 C14 C15 C16 -179.1(6) . . . . ?
C12 N11 C16 C15 -1.9(10) . . . . ?
Cu1 N11 C16 C15 177.9(5) . . . . ?
C14 C15 C16 N11 1.1(11) . . . . ?
C15 C14 C17 C22 6.8(9) . . . . ?
C13 C14 C17 C22 -172.7(5) . . . . ?
C15 C14 C17 C18 -174.3(6) . . . . ?
C13 C14 C17 C18 6.2(9) . . . . ?
C22 C17 C18 C19 1.0(9) . . . . ?
C14 C17 C18 C19 -178.0(6) . . . . ?
C17 C18 C19 N20 0.2(11) . . . . ?
C18 C19 N20 C21 -1.4(10) . . . . ?
C18 C19 N20 Cu1 179.0(5) . . . 1_445 ?
C19 N20 C21 C22 1.4(9) . . . . ?
Cu1 N20 C21 C22 -178.9(5) 1_445 . . . ?
N20 C21 C22 C17 -0.2(10) . . . . ?
C18 C17 C22 C21 -1.0(9) . . . . ?
C14 C17 C22 C21 178.1(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 0.352 0.188 0.814 130 58 ' '
2 0.647 0.812 0.186 129 59 ' '
