#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/94/2229486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229486
loop_
_publ_author_name
'Sun, Dian-Zhen'
'Zhang, Guang-Ju'
'Chen, Hai-Yan'
'He, Jiang-Hong'
'Yan, Shi-Wei'
_publ_section_title
;
 Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylato]copper(II)
 bis[4-(4-carboxyphenoxy)benzoate]
;
_journal_coeditor_code           RK2260
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m388
_journal_paper_doi               10.1107/S1600536811006672
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C14 H17 N5 O3)2 (H2 O)2] (C14 H9 O5)2'
_chemical_formula_moiety         'C28 H38 Cu N10 O8 2+, 2(C14 H9 O5 -)'
_chemical_formula_sum            'C56 H56 Cu N10 O18'
_chemical_formula_weight         1220.66
_chemical_name_systematic
;
Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-
d]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.222(10)
_cell_angle_beta                 73.299(10)
_cell_angle_gamma                81.015(10)
_cell_formula_units_Z            1
_cell_length_a                   8.611(8)
_cell_length_b                   12.555(12)
_cell_length_c                   13.436(12)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.48
_cell_volume                     1345(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11977
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             635
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.563
_refine_diff_density_min         -1.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0493
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                4801
_reflns_number_total             5790
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rk2260.cif
_cod_data_source_block           I
_cod_database_code               2229486
_cod_database_fobs_code          2229486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.0000 0.0000 0.0000 0.03389(14) Uani d S 1 . .
O O1 -0.47101(18) 0.10445(10) 0.11352(13) 0.0351(3) Uani d . 1 . .
O OW1 -0.0750(3) -0.05617(16) 0.20934(15) 0.0526(5) Uani d D 1 . .
H HW1A -0.118(3) -0.0156(16) 0.2544(16) 0.049(8) Uiso d D 1 . .
H HW1B -0.129(3) -0.1115(15) 0.229(2) 0.064(10) Uiso d D 1 . .
O O2 -0.21239(17) 0.08163(10) 0.02336(13) 0.0348(3) Uani d . 1 . .
O O3 -0.09237(18) -0.13240(11) -0.00203(13) 0.0379(4) Uani d . 1 . .
O O4 0.2629(2) -0.06638(13) 0.62834(14) 0.0541(5) Uani d . 1 . .
O O5 0.3377(2) -0.15031(13) 0.49121(16) 0.0545(5) Uani d . 1 . .
O O6 -0.4437(2) 0.68639(12) 0.46026(13) 0.0425(4) Uani d . 1 . .
H H6A -0.494(4) 0.745(2) 0.470(2) 0.056(8) Uiso d . 1 . .
O O7 -0.3132(2) 0.78539(12) 0.30621(13) 0.0491(4) Uani d . 1 . .
O O8 0.05881(19) 0.31270(11) 0.26786(11) 0.0360(4) Uani d . 1 . .
N N1 -0.3807(2) -0.77991(12) 0.23764(13) 0.0296(4) Uani d . 1 . .
H H1A -0.4293 -0.8192 0.2091 0.036 Uiso calc R 1 . .
H H1B -0.3499 -0.8254 0.2928 0.036 Uiso calc R 1 . .
N N2 -0.4064(2) -0.57091(12) 0.10300(14) 0.0302(4) Uani d . 1 . .
N N3 -0.2207(2) -0.44274(12) 0.01642(13) 0.0286(4) Uani d . 1 . .
N N4 -0.48747(19) -0.39169(12) 0.12450(13) 0.0245(3) Uani d . 1 . .
N N5 -0.56161(19) -0.21098(12) 0.14742(13) 0.0244(3) Uani d . 1 . .
C C1 -0.3500(2) 0.04524(15) 0.07391(16) 0.0277(4) Uani d . 1 . .
C C2 -0.3694(2) -0.07372(14) 0.08278(15) 0.0248(4) Uani d . 1 . .
C C3 -0.2405(2) -0.15063(14) 0.04021(15) 0.0252(4) Uani d . 1 . .
C C4 -0.2879(2) -0.25929(14) 0.05000(14) 0.0236(4) Uani d . 1 . .
C C5 -0.1829(2) -0.34213(15) 0.00345(16) 0.0284(4) Uani d . 1 . .
H H5A -0.0805 -0.3245 -0.0391 0.034 Uiso calc R 1 . .
C C6 -0.3712(2) -0.46483(14) 0.08216(15) 0.0240(4) Uani d . 1 . .
C C7 -0.4444(2) -0.28933(14) 0.10703(14) 0.0224(4) Uani d . 1 . .
C C8 -0.5211(2) -0.10795(14) 0.13354(15) 0.0255(4) Uani d . 1 . .
H H8A -0.6022 -0.0562 0.1604 0.031 Uiso calc R 1 . .
C C9 -0.7306(2) -0.23875(16) 0.20318(16) 0.0302(4) Uani d . 1 . .
H H9A -0.7622 -0.2865 0.1668 0.036 Uiso calc R 1 . .
H H9B -0.8038 -0.1717 0.1998 0.036 Uiso calc R 1 . .
C C10 -0.7491(3) -0.2952(2) 0.31814(18) 0.0485(6) Uani d . 1 . .
H H10A -0.8601 -0.3112 0.3504 0.073 Uiso calc R 1 . .
H H10B -0.7202 -0.2477 0.3550 0.073 Uiso calc R 1 . .
H H10C -0.6789 -0.3626 0.3220 0.073 Uiso calc R 1 . .
C C11 -0.2860(3) -0.65883(14) 0.06486(16) 0.0295(4) Uani d . 1 . .
H H11A -0.1919 -0.6267 0.0138 0.035 Uiso calc R 1 . .
H H11B -0.3332 -0.6995 0.0296 0.035 Uiso calc R 1 . .
C C12 -0.2338(2) -0.73607(15) 0.15641(16) 0.0301(4) Uani d . 1 . .
H H12A -0.1598 -0.7964 0.1314 0.036 Uiso calc R 1 . .
H H12B -0.1773 -0.6972 0.1877 0.036 Uiso calc R 1 . .
C C13 -0.4992(3) -0.68931(16) 0.27633(16) 0.0324(4) Uani d . 1 . .
H H13A -0.4496 -0.6494 0.3109 0.039 Uiso calc R 1 . .
H H13B -0.5941 -0.7199 0.3278 0.039 Uiso calc R 1 . .
C C14 -0.5504(2) -0.61120(15) 0.18377(18) 0.0332(5) Uani d . 1 . .
H H14A -0.6098 -0.6492 0.1536 0.040 Uiso calc R 1 . .
H H14B -0.6218 -0.5496 0.2083 0.040 Uiso calc R 1 . .
C C15 0.1449(3) 0.12351(18) 0.30272(19) 0.0443(6) Uani d . 1 . .
H H15A 0.1362 0.1210 0.2359 0.053 Uiso calc R 1 . .
C C16 0.2015(3) 0.03110(18) 0.36527(19) 0.0476(6) Uani d . 1 . .
H H16A 0.2319 -0.0340 0.3400 0.057 Uiso calc R 1 . .
C C17 0.2144(3) 0.03297(15) 0.46562(16) 0.0312(4) Uani d . 1 . .
C C18 0.1694(3) 0.13108(16) 0.50118(17) 0.0350(5) Uani d . 1 . .
H H18A 0.1772 0.1336 0.5682 0.042 Uiso calc R 1 . .
C C19 0.1130(3) 0.22545(16) 0.43918(16) 0.0328(5) Uani d . 1 . .
H H19A 0.0838 0.2909 0.4638 0.039 Uiso calc R 1 . .
C C20 0.1008(2) 0.22064(15) 0.34007(16) 0.0283(4) Uani d . 1 . .
C C21 -0.0382(2) 0.40359(15) 0.30085(16) 0.0284(4) Uani d . 1 . .
C C22 -0.0043(3) 0.50373(17) 0.23318(17) 0.0351(5) Uani d . 1 . .
H H22A 0.0823 0.5074 0.1726 0.042 Uiso calc R 1 . .
C C23 -0.1005(3) 0.59877(16) 0.25639(17) 0.0333(5) Uani d . 1 . .
H H23A -0.0785 0.6662 0.2107 0.040 Uiso calc R 1 . .
C C24 -0.2295(2) 0.59424(15) 0.34728(16) 0.0288(4) Uani d . 1 . .
C C25 -0.2633(3) 0.49235(17) 0.41362(17) 0.0365(5) Uani d . 1 . .
H H25A -0.3501 0.4883 0.4741 0.044 Uiso calc R 1 . .
C C26 -0.1687(3) 0.39667(16) 0.39035(18) 0.0354(5) Uani d . 1 . .
H H26A -0.1928 0.3287 0.4344 0.043 Uiso calc R 1 . .
C C27 0.2781(3) -0.06920(16) 0.53302(19) 0.0375(5) Uani d . 1 . .
C C28 -0.3324(3) 0.69794(16) 0.36871(17) 0.0318(4) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 O2 . 2 180.00(9) ?
O2 Cu1 O3 . 2 88.51(9) ?
O2 Cu1 O3 2 2 91.49(9) ?
O2 Cu1 O3 . . 91.49(9) ?
O2 Cu1 O3 2 . 88.51(9) ?
O3 Cu1 O3 2 . 180.00(9) ?
HW1A OW1 HW1B . . 106.0(15) ?
C1 O2 Cu1 . . 128.03(13) ?
C3 O3 Cu1 . . 124.09(12) ?
C28 O6 H6A . . 111(2) ?
C21 O8 C20 . . 121.82(16) ?
C13 N1 C12 . . 111.43(15) ?
C13 N1 H1A . . 109.3 ?
C12 N1 H1A . . 109.3 ?
C13 N1 H1B . . 109.3 ?
C12 N1 H1B . . 109.3 ?
H1A N1 H1B . . 108.0 ?
C6 N2 C14 . . 122.40(16) ?
C6 N2 C11 . . 122.31(17) ?
C14 N2 C11 . . 113.87(15) ?
C5 N3 C6 . . 115.40(16) ?
C7 N4 C6 . . 115.62(17) ?
C8 N5 C7 . . 118.91(17) ?
C8 N5 C9 . . 120.33(15) ?
C7 N5 C9 . . 120.74(15) ?
O1 C1 O2 . . 123.21(17) ?
O1 C1 C2 . . 118.03(19) ?
O2 C1 C2 . . 118.72(17) ?
C8 C2 C3 . . 119.53(17) ?
C8 C2 C1 . . 116.70(16) ?
C3 C2 C1 . . 123.76(18) ?
O3 C3 C2 . . 126.19(17) ?
O3 C3 C4 . . 118.81(16) ?
C2 C3 C4 . . 114.99(17) ?
C7 C4 C5 . . 114.89(17) ?
C7 C4 C3 . . 121.86(16) ?
C5 C4 C3 . . 123.25(18) ?
N3 C5 C4 . . 124.03(19) ?
N3 C5 H5A . . 118.0 ?
C4 C5 H5A . . 118.0 ?
N4 C6 N2 . . 117.63(18) ?
N4 C6 N3 . . 126.45(16) ?
N2 C6 N3 . . 115.89(16) ?
N4 C7 N5 . . 117.44(18) ?
N4 C7 C4 . . 123.08(16) ?
N5 C7 C4 . . 119.48(16) ?
N5 C8 C2 . . 124.93(16) ?
N5 C8 H8A . . 117.5 ?
C2 C8 H8A . . 117.5 ?
N5 C9 C10 . . 112.82(17) ?
N5 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
N5 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
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 ?
N2 C11 C12 . . 110.25(17) ?
N2 C11 H11A . . 109.6 ?
C12 C11 H11A . . 109.6 ?
N2 C11 H11B . . 109.6 ?
C12 C11 H11B . . 109.6 ?
H11A C11 H11B . . 108.1 ?
N1 C12 C11 . . 109.21(17) ?
N1 C12 H12A . . 109.8 ?
C11 C12 H12A . . 109.8 ?
N1 C12 H12B . . 109.8 ?
C11 C12 H12B . . 109.8 ?
H12A C12 H12B . . 108.3 ?
N1 C13 C14 . . 109.85(18) ?
N1 C13 H13A . . 109.7 ?
C14 C13 H13A . . 109.7 ?
N1 C13 H13B . . 109.7 ?
C14 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
N2 C14 C13 . . 109.62(17) ?
N2 C14 H14A . . 109.7 ?
C13 C14 H14A . . 109.7 ?
N2 C14 H14B . . 109.7 ?
C13 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
C16 C15 C20 . . 119.3(2) ?
C16 C15 H15A . . 120.3 ?
C20 C15 H15A . . 120.3 ?
C15 C16 C17 . . 121.2(2) ?
C15 C16 H16A . . 119.4 ?
C17 C16 H16A . . 119.4 ?
C18 C17 C16 . . 118.30(18) ?
C18 C17 C27 . . 121.2(2) ?
C16 C17 C27 . . 120.53(19) ?
C19 C18 C17 . . 121.5(2) ?
C19 C18 H18A . . 119.3 ?
C17 C18 H18A . . 119.3 ?
C20 C19 C18 . . 118.79(18) ?
C20 C19 H19A . . 120.6 ?
C18 C19 H19A . . 120.6 ?
C19 C20 C15 . . 120.88(18) ?
C19 C20 O8 . . 123.37(18) ?
C15 C20 O8 . . 115.51(19) ?
C22 C21 C26 . . 120.83(18) ?
C22 C21 O8 . . 115.21(19) ?
C26 C21 O8 . . 123.78(18) ?
C21 C22 C23 . . 119.5(2) ?
C21 C22 H22A . . 120.3 ?
C23 C22 H22A . . 120.3 ?
C22 C23 C24 . . 120.70(19) ?
C22 C23 H23A . . 119.6 ?
C24 C23 H23A . . 119.6 ?
C25 C24 C23 . . 118.96(18) ?
C25 C24 C28 . . 121.8(2) ?
C23 C24 C28 . . 119.23(18) ?
C26 C25 C24 . . 120.7(2) ?
C26 C25 H25A . . 119.7 ?
C24 C25 H25A . . 119.7 ?
C21 C26 C25 . . 119.30(19) ?
C21 C26 H26A . . 120.4 ?
C25 C26 H26A . . 120.4 ?
O5 C27 O4 . . 125.2(2) ?
O5 C27 C17 . . 118.0(2) ?
O4 C27 C17 . . 116.79(19) ?
O7 C28 O6 . . 123.32(19) ?
O7 C28 C24 . . 122.1(2) ?
O6 C28 C24 . . 114.58(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.932(2) ?
Cu1 O2 2 1.932(2) ?
Cu1 O3 2 1.9605(19) ?
Cu1 O3 . 1.9605(19) ?
O1 C1 . 1.245(3) ?
OW1 HW1A . 0.850(10) ?
OW1 HW1B . 0.845(10) ?
O2 C1 . 1.278(3) ?
O3 C3 . 1.271(2) ?
O4 C27 . 1.258(3) ?
O5 C27 . 1.249(3) ?
O6 C28 . 1.317(3) ?
O6 H6A . 0.81(3) ?
O7 C28 . 1.215(3) ?
O8 C21 . 1.388(2) ?
O8 C20 . 1.395(2) ?
N1 C13 . 1.490(3) ?
N1 C12 . 1.494(3) ?
N1 H1A . 0.9000 ?
N1 H1B . 0.9000 ?
N2 C6 . 1.358(3) ?
N2 C14 . 1.461(3) ?
N2 C11 . 1.470(3) ?
N3 C5 . 1.312(3) ?
N3 C6 . 1.370(3) ?
N4 C7 . 1.341(3) ?
N4 C6 . 1.343(2) ?
N5 C8 . 1.348(3) ?
N5 C7 . 1.382(2) ?
N5 C9 . 1.486(3) ?
C1 C2 . 1.501(3) ?
C2 C8 . 1.371(3) ?
C2 C3 . 1.434(3) ?
C3 C4 . 1.450(3) ?
C4 C7 . 1.405(3) ?
C4 C5 . 1.408(3) ?
C5 H5A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 C10 . 1.512(3) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.506(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.517(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.373(3) ?
C15 C20 . 1.386(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.390(3) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.386(3) ?
C17 C27 . 1.510(3) ?
C18 C19 . 1.384(3) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.381(3) ?
C19 H19A . 0.9300 ?
C21 C22 . 1.382(3) ?
C21 C26 . 1.386(3) ?
C22 C23 . 1.388(3) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.391(3) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.393(3) ?
C24 C28 . 1.495(3) ?
C25 C26 . 1.390(3) ?
C25 H25A . 0.9300 ?
C26 H26A . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
OW1 HW1A O4 2_556 0.850(10) 2.082(12) 2.921(3) 169(2)
OW1 HW1B O7 1_545 0.845(10) 2.08(3) 2.892(3) 161(2)
O6 H6A O5 1_465 0.81(3) 1.81(3) 2.582(3) 160(3)
N1 H1A O1 1_545 0.90 1.91 2.783(3) 162
N1 H1B O4 2_546 0.90 1.73 2.604(3) 164
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cu1 O2 C1 2 . . . -148.18(18) ?
O3 Cu1 O2 C1 . . . . 31.82(18) ?
O2 Cu1 O3 C3 . . . . -22.22(17) ?
O2 Cu1 O3 C3 2 . . . 157.78(17) ?
Cu1 O2 C1 O1 . . . . 156.75(15) ?
Cu1 O2 C1 C2 . . . . -25.6(3) ?
O1 C1 C2 C8 . . . . 0.6(3) ?
O2 C1 C2 C8 . . . . -177.16(17) ?
O1 C1 C2 C3 . . . . 179.61(18) ?
O2 C1 C2 C3 . . . . 1.9(3) ?
Cu1 O3 C3 C2 . . . . 9.3(3) ?
Cu1 O3 C3 C4 . . . . -169.20(13) ?
C8 C2 C3 O3 . . . . -174.87(19) ?
C1 C2 C3 O3 . . . . 6.1(3) ?
C8 C2 C3 C4 . . . . 3.7(3) ?
C1 C2 C3 C4 . . . . -175.33(17) ?
O3 C3 C4 C7 . . . . 172.18(17) ?
C2 C3 C4 C7 . . . . -6.5(3) ?
O3 C3 C4 C5 . . . . -8.1(3) ?
C2 C3 C4 C5 . . . . 173.23(18) ?
C6 N3 C5 C4 . . . . -1.7(3) ?
C7 C4 C5 N3 . . . . -4.3(3) ?
C3 C4 C5 N3 . . . . 176.01(19) ?
C7 N4 C6 N2 . . . . 176.26(17) ?
C7 N4 C6 N3 . . . . -6.0(3) ?
C14 N2 C6 N4 . . . . -11.6(3) ?
C11 N2 C6 N4 . . . . -177.18(17) ?
C14 N2 C6 N3 . . . . 170.41(17) ?
C11 N2 C6 N3 . . . . 4.9(3) ?
C5 N3 C6 N4 . . . . 7.4(3) ?
C5 N3 C6 N2 . . . . -174.85(18) ?
C6 N4 C7 N5 . . . . 178.69(15) ?
C6 N4 C7 C4 . . . . -1.1(3) ?
C8 N5 C7 N4 . . . . 178.36(17) ?
C9 N5 C7 N4 . . . . -3.0(2) ?
C8 N5 C7 C4 . . . . -1.9(3) ?
C9 N5 C7 C4 . . . . 176.77(16) ?
C5 C4 C7 N4 . . . . 5.8(3) ?
C3 C4 C7 N4 . . . . -174.52(17) ?
C5 C4 C7 N5 . . . . -173.98(16) ?
C3 C4 C7 N5 . . . . 5.7(3) ?
C7 N5 C8 C2 . . . . -0.9(3) ?
C9 N5 C8 C2 . . . . -179.57(18) ?
C3 C2 C8 N5 . . . . -0.1(3) ?
C1 C2 C8 N5 . . . . 178.93(17) ?
C8 N5 C9 C10 . . . . -99.3(2) ?
C7 N5 C9 C10 . . . . 82.1(2) ?
C6 N2 C11 C12 . . . . 109.8(2) ?
C14 N2 C11 C12 . . . . -56.9(2) ?
C13 N1 C12 C11 . . . . -58.2(2) ?
N2 C11 C12 N1 . . . . 55.9(2) ?
C12 N1 C13 C14 . . . . 58.3(2) ?
C6 N2 C14 C13 . . . . -110.5(2) ?
C11 N2 C14 C13 . . . . 56.2(2) ?
N1 C13 C14 N2 . . . . -55.5(2) ?
C20 C15 C16 C17 . . . . 0.5(4) ?
C15 C16 C17 C18 . . . . -0.4(4) ?
C15 C16 C17 C27 . . . . -179.5(2) ?
C16 C17 C18 C19 . . . . 0.0(4) ?
C27 C17 C18 C19 . . . . 179.1(2) ?
C17 C18 C19 C20 . . . . 0.4(3) ?
C18 C19 C20 C15 . . . . -0.3(3) ?
C18 C19 C20 O8 . . . . -174.38(19) ?
C16 C15 C20 C19 . . . . -0.1(4) ?
C16 C15 C20 O8 . . . . 174.4(2) ?
C21 O8 C20 C19 . . . . -28.0(3) ?
C21 O8 C20 C15 . . . . 157.6(2) ?
C20 O8 C21 C22 . . . . 147.58(19) ?
C20 O8 C21 C26 . . . . -37.3(3) ?
C26 C21 C22 C23 . . . . 1.3(3) ?
O8 C21 C22 C23 . . . . 176.50(19) ?
C21 C22 C23 C24 . . . . 0.5(3) ?
C22 C23 C24 C25 . . . . -1.5(3) ?
C22 C23 C24 C28 . . . . -178.9(2) ?
C23 C24 C25 C26 . . . . 0.7(3) ?
C28 C24 C25 C26 . . . . 178.1(2) ?
C22 C21 C26 C25 . . . . -2.0(3) ?
O8 C21 C26 C25 . . . . -176.78(19) ?
C24 C25 C26 C21 . . . . 0.9(3) ?
C18 C17 C27 O5 . . . . -170.2(2) ?
C16 C17 C27 O5 . . . . 8.9(3) ?
C18 C17 C27 O4 . . . . 11.6(3) ?
C16 C17 C27 O4 . . . . -169.3(2) ?
C25 C24 C28 O7 . . . . -173.0(2) ?
C23 C24 C28 O7 . . . . 4.4(3) ?
C25 C24 C28 O6 . . . . 7.3(3) ?
C23 C24 C28 O6 . . . . -175.3(2) ?
