#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003723.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_7003723
loop_
_publ_author_name
'Jiang, Qin'
'Wu, Zhengyi'
'Zhang, Yangmiao'
'Hotze, Anna C. G.'
'Hannon, Michael J.'
'Guo, Zijian'
_publ_section_title
;
 Effect of adenine moiety on DNA binding property of
 copper(ii)--terpyridine complexes
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3054
_journal_page_last               3060
_journal_paper_doi               10.1039/b719010g
_journal_year                    2008
_chemical_formula_moiety         'C27 H22 Cu N9 O4, N O3, H2 O, 0.25(H2 O)'
_chemical_formula_sum            'C27 H24.5 Cu N10 O8.25'
_chemical_formula_weight         684.61
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                101.512(6)
_cell_angle_beta                 90.634(4)
_cell_angle_gamma                113.403(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6088(19)
_cell_length_b                   10.715(3)
_cell_length_c                   17.359(4)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.89
_cell_measurement_theta_min      2.60
_cell_volume                     1432.7(6)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1814
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7285
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   NONE
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             703
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                2158
_reflns_number_total             4988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719010g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27 H24.50 Cu N10 O8.25'
_cod_database_code               7003723
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61480(10) 0.94255(9) 1.24187(5) 0.0571(3) Uani 1 1 d . . .
N1 N 1.0589(6) 0.8433(5) 0.5132(3) 0.0645(16) Uani 1 1 d . . .
H1A H 1.1007 0.9195 0.4968 0.077 Uiso 1 1 calc R . .
H1B H 1.1208 0.7986 0.5183 0.077 Uiso 1 1 calc R . .
N2 N 0.8021(6) 0.8687(5) 0.5220(3) 0.0537(14) Uani 1 1 d . . .
N3 N 0.5560(6) 0.7091(5) 0.5694(3) 0.0500(14) Uani 1 1 d . . .
N4 N 0.8752(6) 0.5738(6) 0.5709(3) 0.0595(15) Uani 1 1 d . . .
N5 N 0.6105(6) 0.5220(5) 0.6050(3) 0.0477(13) Uani 1 1 d . . .
N6 N 0.7736(6) 0.8452(5) 1.2420(3) 0.0508(14) Uani 1 1 d . . .
N7 N 0.5800(6) 0.8487(5) 1.1328(3) 0.0464(13) Uani 1 1 d . . .
N8 N 0.4345(6) 0.9952(5) 1.2020(3) 0.0540(14) Uani 1 1 d . . .
N9 N 0.4405(8) 0.8677(7) 1.3623(4) 0.0768(9) Uani 1 1 d . . .
N10 N 0.9605(11) 0.2807(14) 0.1137(8) 0.138(4) Uani 1 1 d U . .
O1 O 0.8192(5) 1.1439(4) 1.2753(3) 0.0826(15) Uani 1 1 d . . .
H31 H 0.8400 1.1861 1.2375 0.124 Uiso 1 1 d R . .
H32 H 0.7996 1.1974 1.3134 0.124 Uiso 1 1 d R . .
O2 O 0.5665(5) 0.9659(5) 1.3560(2) 0.0719(14) Uani 1 1 d . . .
O3 O 0.3688(5) 0.8648(5) 1.4239(3) 0.0768(9) Uani 1 1 d . . .
O4 O 0.3715(5) 0.7723(5) 1.3045(3) 0.0768(9) Uani 1 1 d . . .
O5 O 0.8630(9) 0.1582(9) 0.1103(4) 0.136(3) Uani 1 1 d U . .
O6 O 1.0045(8) 0.3500(10) 0.1839(5) 0.164(3) Uani 1 1 d U . .
O7 O 1.0051(8) 0.3271(11) 0.0567(5) 0.203(4) Uani 1 1 d U . .
O8 O 0.7739(5) 0.3085(4) 0.4058(3) 0.0853(15) Uani 1 1 d . . .
H33 H 0.8538 0.3876 0.4069 0.128 Uiso 1 1 d R . .
H34 H 0.6864 0.3242 0.4166 0.128 Uiso 1 1 d R . .
O9 O 0.1326(18) 0.5619(17) 0.0459(12) 0.083(6) Uani 0.25 1 d P . .
H35 H 0.0881 0.5077 0.0767 0.124 Uiso 0.25 1 d PR . .
H36 H 0.1004 0.5075 0.0004 0.124 Uiso 0.25 1 d PR . .
C1 C 0.8954(8) 0.7936(7) 0.5311(4) 0.0509(17) Uani 1 1 d . . .
C2 C 0.6404(8) 0.8200(7) 0.5401(4) 0.0564(18) Uani 1 1 d . . .
H2 H 0.5792 0.8710 0.5308 0.068 Uiso 1 1 calc R . .
C3 C 0.6512(7) 0.6402(6) 0.5774(3) 0.0403(15) Uani 1 1 d . . .
C4 C 0.8189(8) 0.6716(6) 0.5575(4) 0.0483(17) Uani 1 1 d . . .
C5 C 0.7468(8) 0.4871(7) 0.6005(4) 0.0609(19) Uani 1 1 d . . .
H5 H 0.7489 0.4100 0.6166 0.073 Uiso 1 1 calc R . .
C6 C 0.4549(6) 0.4546(6) 0.6426(3) 0.0502(17) Uani 1 1 d . . .
H6A H 0.4311 0.3565 0.6363 0.060 Uiso 1 1 calc R . .
H6B H 0.3598 0.4609 0.6156 0.060 Uiso 1 1 calc R . .
C7 C 0.4689(7) 0.5187(6) 0.7284(3) 0.0426(16) Uani 1 1 d . . .
C8 C 0.3750(7) 0.5929(7) 0.7576(4) 0.0601(19) Uani 1 1 d . . .
H8 H 0.2991 0.6030 0.7233 0.072 Uiso 1 1 calc R . .
C9 C 0.3924(7) 0.6520(7) 0.8367(4) 0.0592(19) Uani 1 1 d . . .
H9 H 0.3258 0.7000 0.8547 0.071 Uiso 1 1 calc R . .
C10 C 0.5042(7) 0.6435(6) 0.8904(4) 0.0405(15) Uani 1 1 d . . .
C11 C 0.5955(7) 0.5674(6) 0.8602(4) 0.0538(17) Uani 1 1 d . . .
H11 H 0.6716 0.5577 0.8945 0.065 Uiso 1 1 calc R . .
C12 C 0.5788(8) 0.5054(7) 0.7814(4) 0.0608(19) Uani 1 1 d . . .
H12 H 0.6419 0.4542 0.7637 0.073 Uiso 1 1 calc R . .
C13 C 0.5281(7) 0.7118(6) 0.9745(4) 0.0427(16) Uani 1 1 d . . .
C14 C 0.4387(7) 0.7911(6) 1.0053(4) 0.0478(16) Uani 1 1 d . . .
H14 H 0.3589 0.7988 0.9721 0.057 Uiso 1 1 calc R . .
C15 C 0.4660(7) 0.8583(6) 1.0837(4) 0.0443(16) Uani 1 1 d . . .
C16 C 0.3785(7) 0.9430(6) 1.1252(4) 0.0440(16) Uani 1 1 d . . .
C17 C 0.2521(7) 0.9644(6) 1.0900(4) 0.0543(17) Uani 1 1 d . . .
H17 H 0.2177 0.9286 1.0363 0.065 Uiso 1 1 calc R . .
C18 C 0.1752(8) 1.0414(7) 1.1364(5) 0.068(2) Uani 1 1 d . . .
H18 H 0.0871 1.0566 1.1143 0.081 Uiso 1 1 calc R . .
C19 C 0.2319(9) 1.0945(7) 1.2152(5) 0.069(2) Uani 1 1 d . . .
H19 H 0.1842 1.1471 1.2477 0.083 Uiso 1 1 calc R . .
C20 C 0.3613(9) 1.0674(7) 1.2445(4) 0.064(2) Uani 1 1 d . . .
H20 H 0.3992 1.1025 1.2979 0.077 Uiso 1 1 calc R . .
C21 C 0.8729(8) 0.8508(7) 1.3026(4) 0.062(2) Uani 1 1 d . . .
H21 H 0.8703 0.9030 1.3519 0.074 Uiso 1 1 calc R . .
C22 C 0.9805(8) 0.7820(8) 1.2954(5) 0.069(2) Uani 1 1 d . . .
H22 H 1.0468 0.7868 1.3395 0.083 Uiso 1 1 calc R . .
C23 C 0.9885(8) 0.7080(7) 1.2241(5) 0.067(2) Uani 1 1 d . . .
H23 H 1.0589 0.6604 1.2187 0.080 Uiso 1 1 calc R . .
C24 C 0.8913(7) 0.7039(6) 1.1596(4) 0.0559(18) Uani 1 1 d . . .
H24 H 0.8977 0.6562 1.1096 0.067 Uiso 1 1 calc R . .
C25 C 0.7838(7) 0.7722(6) 1.1706(4) 0.0462(16) Uani 1 1 d . . .
C26 C 0.6680(7) 0.7720(6) 1.1062(4) 0.0438(16) Uani 1 1 d . . .
C27 C 0.6458(6) 0.7055(6) 1.0296(4) 0.0464(16) Uani 1 1 d . . .
H27 H 0.7095 0.6544 1.0125 0.056 Uiso 1 1 calc R . .
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
N7 Cu1 N8 79.6(2) . . ?
N7 Cu1 O2 155.80(19) . . ?
N8 Cu1 O2 97.0(2) . . ?
N7 Cu1 N6 79.7(2) . . ?
N8 Cu1 N6 159.1(2) . . ?
O2 Cu1 N6 100.62(19) . . ?
N7 Cu1 O1 117.14(18) . . ?
N8 Cu1 O1 99.72(18) . . ?
O2 Cu1 O1 87.06(19) . . ?
N6 Cu1 O1 92.33(18) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 C1 117.9(5) . . ?
C2 N3 C3 111.0(5) . . ?
C5 N4 C4 103.7(5) . . ?
C3 N5 C5 108.0(5) . . ?
C3 N5 C6 125.5(5) . . ?
C5 N5 C6 126.1(5) . . ?
C21 N6 C25 117.3(6) . . ?
C21 N6 Cu1 127.5(5) . . ?
C25 N6 Cu1 115.0(4) . . ?
C15 N7 C26 120.4(6) . . ?
C15 N7 Cu1 119.6(4) . . ?
C26 N7 Cu1 120.0(4) . . ?
C20 N8 C16 118.0(6) . . ?
C20 N8 Cu1 126.2(5) . . ?
C16 N8 Cu1 115.6(5) . . ?
O2 N9 O4 119.5(7) . . ?
O2 N9 O3 121.9(7) . . ?
O4 N9 O3 118.3(7) . . ?
O7 N10 O5 123.5(16) . . ?
O7 N10 O6 124.6(15) . . ?
O5 N10 O6 111.9(14) . . ?
Cu1 O1 H31 112.1 . . ?
Cu1 O1 H32 112.8 . . ?
H31 O1 H32 106.3 . . ?
N9 O2 Cu1 108.6(5) . . ?
H33 O8 H34 105.9 . . ?
H35 O9 H36 102.9 . . ?
N1 C1 N2 117.8(6) . . ?
N1 C1 C4 123.4(6) . . ?
N2 C1 C4 118.8(5) . . ?
N3 C2 N2 128.9(6) . . ?
N3 C2 H2 115.5 . . ?
N2 C2 H2 115.5 . . ?
N3 C3 N5 128.7(5) . . ?
N3 C3 C4 127.6(6) . . ?
N5 C3 C4 103.7(6) . . ?
C1 C4 N4 132.8(6) . . ?
C1 C4 C3 115.6(6) . . ?
N4 C4 C3 111.6(5) . . ?
N4 C5 N5 113.1(6) . . ?
N4 C5 H5 123.5 . . ?
N5 C5 H5 123.5 . . ?
N5 C6 C7 113.0(4) . . ?
N5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 117.7(6) . . ?
C8 C7 C6 122.1(6) . . ?
C12 C7 C6 120.3(6) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 122.8(6) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 115.6(6) . . ?
C9 C10 C13 122.8(6) . . ?
C11 C10 C13 121.6(6) . . ?
C12 C11 C10 122.7(6) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C7 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C27 115.2(6) . . ?
C14 C13 C10 121.9(6) . . ?
C27 C13 C10 122.8(6) . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N7 C15 C14 120.5(6) . . ?
N7 C15 C16 111.9(6) . . ?
C14 C15 C16 127.6(6) . . ?
N8 C16 C17 122.8(6) . . ?
N8 C16 C15 113.2(6) . . ?
C17 C16 C15 124.0(6) . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 117.8(7) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
N8 C20 C19 124.1(7) . . ?
N8 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
N6 C21 C22 122.6(7) . . ?
N6 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 118.6(7) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N6 C25 C24 122.6(6) . . ?
N6 C25 C26 113.5(6) . . ?
C24 C25 C26 123.9(6) . . ?
N7 C26 C27 121.0(6) . . ?
N7 C26 C25 111.6(6) . . ?
C27 C26 C25 127.4(6) . . ?
C26 C27 C13 121.6(6) . . ?
C26 C27 H27 119.2 . . ?
C13 C27 H27 119.2 . . ?
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 N7 1.916(5) . ?
Cu1 N8 2.009(5) . ?
Cu1 O2 2.016(4) . ?
Cu1 N6 2.022(5) . ?
Cu1 O1 2.133(4) . ?
N1 C1 1.357(7) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C2 1.344(7) . ?
N2 C1 1.371(7) . ?
N3 C2 1.327(7) . ?
N3 C3 1.325(6) . ?
N4 C5 1.317(7) . ?
N4 C4 1.373(7) . ?
N5 C3 1.359(6) . ?
N5 C5 1.365(7) . ?
N5 C6 1.477(6) . ?
N6 C21 1.325(7) . ?
N6 C25 1.351(8) . ?
N7 C15 1.341(7) . ?
N7 C26 1.347(7) . ?
N8 C20 1.307(8) . ?
N8 C16 1.340(7) . ?
N9 O2 1.199(6) . ?
N9 O4 1.224(7) . ?
N9 O3 1.240(7) . ?
N10 O7 1.196(12) . ?
N10 O5 1.234(11) . ?
N10 O6 1.258(13) . ?
O1 H31 0.8500 . ?
O1 H32 0.8500 . ?
O8 H33 0.8500 . ?
O8 H34 0.8500 . ?
O9 H35 0.8501 . ?
O9 H36 0.8501 . ?
C1 C4 1.384(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.379(8) . ?
C7 C12 1.379(7) . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(8) . ?
C10 C13 1.468(8) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.396(7) . ?
C13 C27 1.416(7) . ?
C14 C15 1.376(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.485(8) . ?
C16 C17 1.360(7) . ?
C17 C18 1.396(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.347(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.490(8) . ?
C26 C27 1.349(8) . ?
C27 H27 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
N1 H1A N2 0.86 2.18 3.027(7) 168.7 2_776
N1 H1B O8 0.86 2.30 3.070(7) 149.5 2_766
O8 H33 N4 0.85 2.22 2.761(6) 121.8 2_766
O1 H31 O5 0.85 2.19 2.919(9) 143.7 1_566
O1 H31 O6 0.85 2.16 2.932(10) 150.9 1_566
O1 H32 O8 0.85 1.87 2.714(7) 172.5 1_566
O8 H34 N3 0.85 2.00 2.814(6) 160.5 2_666
C17 H17 O5 0.93 2.52 3.445(10) 177.2 2_666
C2 H2 O3 0.93 2.55 3.308(7) 138.7 1_554
C5 H5 O4 0.93 2.50 3.332(8) 148.8 2_667
C12 H12 O4 0.93 2.44 3.243(8) 145.2 2_667
C18 H18 O5 0.93 2.57 3.444(9) 156.7 1_466
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
N7 Cu1 N6 C21 179.1(5) . . . . ?
N8 Cu1 N6 C21 -172.6(5) . . . . ?
O2 Cu1 N6 C21 -25.5(5) . . . . ?
O1 Cu1 N6 C21 61.9(5) . . . . ?
N7 Cu1 N6 C25 2.6(4) . . . . ?
N8 Cu1 N6 C25 10.9(7) . . . . ?
O2 Cu1 N6 C25 158.0(4) . . . . ?
O1 Cu1 N6 C25 -114.6(4) . . . . ?
N8 Cu1 N7 C15 0.3(4) . . . . ?
O2 Cu1 N7 C15 84.3(7) . . . . ?
N6 Cu1 N7 C15 177.3(4) . . . . ?
O1 Cu1 N7 C15 -95.4(4) . . . . ?
N8 Cu1 N7 C26 -178.7(4) . . . . ?
O2 Cu1 N7 C26 -94.8(6) . . . . ?
N6 Cu1 N7 C26 -1.7(4) . . . . ?
O1 Cu1 N7 C26 85.6(4) . . . . ?
N7 Cu1 N8 C20 176.5(5) . . . . ?
O2 Cu1 N8 C20 20.7(5) . . . . ?
N6 Cu1 N8 C20 168.2(5) . . . . ?
O1 Cu1 N8 C20 -67.5(5) . . . . ?
N7 Cu1 N8 C16 0.8(4) . . . . ?
O2 Cu1 N8 C16 -155.0(4) . . . . ?
N6 Cu1 N8 C16 -7.5(8) . . . . ?
O1 Cu1 N8 C16 116.8(4) . . . . ?
O4 N9 O2 Cu1 3.9(7) . . . . ?
O3 N9 O2 Cu1 -169.7(5) . . . . ?
N7 Cu1 O2 N9 -4.0(7) . . . . ?
N8 Cu1 O2 N9 76.3(4) . . . . ?
N6 Cu1 O2 N9 -92.5(4) . . . . ?
O1 Cu1 O2 N9 175.7(4) . . . . ?
C2 N2 C1 N1 -179.6(6) . . . . ?
C2 N2 C1 C4 0.7(8) . . . . ?
C3 N3 C2 N2 -2.6(9) . . . . ?
C1 N2 C2 N3 3.0(10) . . . . ?
C2 N3 C3 N5 -179.8(6) . . . . ?
C2 N3 C3 C4 -1.3(8) . . . . ?
C5 N5 C3 N3 178.3(6) . . . . ?
C6 N5 C3 N3 -8.9(9) . . . . ?
C5 N5 C3 C4 -0.4(7) . . . . ?
C6 N5 C3 C4 172.4(5) . . . . ?
N1 C1 C4 N4 -1.1(11) . . . . ?
N2 C1 C4 N4 178.5(6) . . . . ?
N1 C1 C4 C3 176.5(6) . . . . ?
N2 C1 C4 C3 -3.8(8) . . . . ?
C5 N4 C4 C1 176.1(7) . . . . ?
C5 N4 C4 C3 -1.7(7) . . . . ?
N3 C3 C4 C1 4.4(9) . . . . ?
N5 C3 C4 C1 -176.8(5) . . . . ?
N3 C3 C4 N4 -177.4(5) . . . . ?
N5 C3 C4 N4 1.3(7) . . . . ?
C4 N4 C5 N5 1.4(7) . . . . ?
C3 N5 C5 N4 -0.6(7) . . . . ?
C6 N5 C5 N4 -173.4(5) . . . . ?
C3 N5 C6 C7 -82.9(7) . . . . ?
C5 N5 C6 C7 88.6(7) . . . . ?
N5 C6 C7 C8 111.9(6) . . . . ?
N5 C6 C7 C12 -67.9(7) . . . . ?
C12 C7 C8 C9 0.6(9) . . . . ?
C6 C7 C8 C9 -179.2(5) . . . . ?
C7 C8 C9 C10 1.2(10) . . . . ?
C8 C9 C10 C11 -1.9(9) . . . . ?
C8 C9 C10 C13 177.3(6) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C13 C10 C11 C12 -178.3(6) . . . . ?
C10 C11 C12 C7 0.8(10) . . . . ?
C8 C7 C12 C11 -1.5(9) . . . . ?
C6 C7 C12 C11 178.3(5) . . . . ?
C9 C10 C13 C14 -0.4(9) . . . . ?
C11 C10 C13 C14 178.7(5) . . . . ?
C9 C10 C13 C27 -178.6(5) . . . . ?
C11 C10 C13 C27 0.5(8) . . . . ?
C27 C13 C14 C15 0.4(8) . . . . ?
C10 C13 C14 C15 -177.9(5) . . . . ?
C26 N7 C15 C14 -0.7(8) . . . . ?
Cu1 N7 C15 C14 -179.7(4) . . . . ?
C26 N7 C15 C16 177.8(5) . . . . ?
Cu1 N7 C15 C16 -1.2(6) . . . . ?
C13 C14 C15 N7 -0.1(9) . . . . ?
C13 C14 C15 C16 -178.4(5) . . . . ?
C20 N8 C16 C17 1.3(9) . . . . ?
Cu1 N8 C16 C17 177.3(4) . . . . ?
C20 N8 C16 C15 -177.6(5) . . . . ?
Cu1 N8 C16 C15 -1.6(6) . . . . ?
N7 C15 C16 N8 1.8(7) . . . . ?
C14 C15 C16 N8 -179.8(6) . . . . ?
N7 C15 C16 C17 -177.1(5) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
N8 C16 C17 C18 -1.4(9) . . . . ?
C15 C16 C17 C18 177.3(5) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C16 N8 C20 C19 -0.8(9) . . . . ?
Cu1 N8 C20 C19 -176.4(5) . . . . ?
C18 C19 C20 N8 0.5(10) . . . . ?
C25 N6 C21 C22 -1.9(9) . . . . ?
Cu1 N6 C21 C22 -178.4(4) . . . . ?
N6 C21 C22 C23 1.3(10) . . . . ?
C21 C22 C23 C24 0.9(10) . . . . ?
C22 C23 C24 C25 -2.2(9) . . . . ?
C21 N6 C25 C24 0.5(8) . . . . ?
Cu1 N6 C25 C24 177.4(4) . . . . ?
C21 N6 C25 C26 -179.9(5) . . . . ?
Cu1 N6 C25 C26 -3.0(6) . . . . ?
C23 C24 C25 N6 1.5(9) . . . . ?
C23 C24 C25 C26 -178.0(5) . . . . ?
C15 N7 C26 C27 1.3(8) . . . . ?
Cu1 N7 C26 C27 -179.7(4) . . . . ?
C15 N7 C26 C25 -178.4(5) . . . . ?
Cu1 N7 C26 C25 0.6(6) . . . . ?
N6 C25 C26 N7 1.6(7) . . . . ?
C24 C25 C26 N7 -178.8(5) . . . . ?
N6 C25 C26 C27 -178.0(5) . . . . ?
C24 C25 C26 C27 1.6(9) . . . . ?
N7 C26 C27 C13 -1.0(9) . . . . ?
C25 C26 C27 C13 178.6(5) . . . . ?
C14 C13 C27 C26 0.2(8) . . . . ?
C10 C13 C27 C26 178.5(5) . . . . ?
