#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/31/2203114.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_2203114
loop_
_publ_author_name
'Gao, Shan'
'Liu, Ji-Wei'
'Li, Jian-Rong'
'Huo, Li-Hua'
'Zhao, Hui'
_publ_section_title
;Aqua(1H-imidazole-κN³)(triethanolamine-κ³O)copper(II)
 perchlorate hemi(benzene-1,4-dioxyacetate)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_page_last               m95
_journal_paper_doi               10.1107/S1600536803028630
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu (C6 H15 N O3) (C3 H4 N2) (H2 O)]2 (Cl O4 )2 , C10 H8 O6'
_chemical_formula_moiety
'2(C9 H21 Cu N3 O4 2+), 2(Cl O4 -), C10 H8 O6 2-'
_chemical_formula_sum            'C28 H50 Cl2 Cu2 N6 O22'
_chemical_formula_weight         1020.72
_chemical_name_systematic
;
Aqua(1H-imidazole-\kN³)(triethanolamine-κ³O)copper(II)
perchlorate benzene-1,4-dioxyacetate hemisolvate
;
_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
_cell_angle_alpha                94.48(3)
_cell_angle_beta                 95.15(3)
_cell_angle_gamma                114.49(3)
_cell_formula_units_Z            1
_cell_length_a                   8.629(2)
_cell_length_b                   10.059(2)
_cell_length_c                   13.254(3)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      3.08
_cell_volume                     1034.2(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation and Rigaku, 2002)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7437
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.048P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                3908
_reflns_number_total             4659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_geom_bond_publ_flag' value
'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H25 Cl Cu N3 O11'
_cod_original_formula_weight         510.36
_cod_original_formula_moiety
'C9 H21 Cu N3 O4 2+ , Cl O4 - , 0.5C10 H8 O6 2-'
_cod_original_formula_iupac
'[Cu (C6 H15 N O3) (C3 H4 N2) (H2 O)] (Cl O4 ) , 0.5C10 H8 O6'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2203114
_cod_database_fobs_code          2203114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.59548(3) 0.75650(3) 0.175134(18) 0.02979(9) Uani d . 1 Cu
Cl1 0.23464(9) 0.12143(8) 0.32151(5) 0.05276(17) Uani d . 1 Cl
O1W 0.5058(2) 0.89146(19) 0.11156(12) 0.0377(4) Uani d D 1 O
O1 0.7584(3) 0.9618(2) 0.29575(14) 0.0486(4) Uani d D 1 O
O2 0.3454(2) 0.5671(2) 0.08956(13) 0.0445(4) Uani d D 1 O
O3 0.6639(2) 0.61315(18) 0.24262(12) 0.0368(3) Uani d D 1 O
O4 0.2827(2) -0.41834(18) 0.88919(12) 0.0436(4) Uani d . 1 O
O5 0.3404(2) -0.18084(17) 0.91920(11) 0.0401(4) Uani d . 1 O
O6 0.1407(2) -0.44461(17) 0.70254(11) 0.0404(4) Uani d . 1 O
O7 0.1305(4) 0.1893(3) 0.27884(19) 0.0880(8) Uani d . 1 O
O8 0.3533(4) 0.2145(4) 0.4024(2) 0.1305(15) Uani d . 1 O
O9 0.1258(4) -0.0121(3) 0.3548(2) 0.0940(9) Uani d . 1 O
O10 0.3216(4) 0.0943(4) 0.2415(2) 0.0917(9) Uani d . 1 O
N1 0.4337(2) 0.7190(2) 0.28366(13) 0.0342(4) Uani d . 1 N
N2 0.7654(3) 0.7859(2) 0.08107(14) 0.0370(4) Uani d . 1 N
N3 0.8906(3) 0.8190(3) -0.05603(18) 0.0530(6) Uani d D 1 N
C1 0.4860(4) 0.8600(3) 0.35194(19) 0.0473(6) Uani d . 1 C
H1B 0.4270 0.8401 0.4118 0.057 Uiso calc R 1 H
H1A 0.4512 0.9258 0.3162 0.057 Uiso calc R 1 H
C2 0.6769(4) 0.9343(3) 0.3852(2) 0.0553(7) Uani d . 1 C
H2B 0.7074 1.0261 0.4285 0.066 Uiso calc R 1 H
H2A 0.7130 0.8713 0.4234 0.066 Uiso calc R 1 H
C3 0.2574(3) 0.6748(3) 0.2303(2) 0.0449(6) Uani d . 1 C
H3B 0.2518 0.7579 0.2003 0.054 Uiso calc R 1 H
H3A 0.1763 0.6478 0.2796 0.054 Uiso calc R 1 H
C4 0.2068(3) 0.5463(3) 0.1475(2) 0.0499(6) Uani d . 1 C
H4B 0.1764 0.4559 0.1781 0.060 Uiso calc R 1 H
H4A 0.1069 0.5375 0.1025 0.060 Uiso calc R 1 H
C5 0.4477(3) 0.6038(3) 0.34397(18) 0.0427(5) Uani d . 1 C
H5A 0.3348 0.5400 0.3594 0.051 Uiso calc R 1 H
H5B 0.5211 0.6510 0.4082 0.051 Uiso calc R 1 H
C6 0.5206(4) 0.5123(3) 0.2867(2) 0.0445(6) Uani d . 1 C
H6B 0.5586 0.4583 0.3329 0.053 Uiso calc R 1 H
H6A 0.4342 0.4423 0.2336 0.053 Uiso calc R 1 H
C7 0.7473(3) 0.8002(3) -0.01679(18) 0.0453(6) Uani d . 1 C
H7 0.6486 0.7976 -0.0532 0.054 Uiso calc R 1 H
C8 1.0059(4) 0.8158(3) 0.0191(2) 0.0544(7) Uani d . 1 C
H8 1.1166 0.8256 0.0133 0.065 Uiso calc R 1 H
C9 0.9283(3) 0.7958(3) 0.1040(2) 0.0473(6) Uani d . 1 C
H9 0.9774 0.7897 0.1679 0.057 Uiso calc R 1 H
C10 0.2838(3) -0.3015(2) 0.86247(15) 0.0309(4) Uani d . 1 C
C11 0.2121(3) -0.3002(2) 0.75445(15) 0.0342(5) Uani d . 1 C
H11A 0.1243 -0.2636 0.7555 0.041 Uiso calc R 1 H
H11B 0.3028 -0.2356 0.7195 0.041 Uiso calc R 1 H
C12 0.0728(3) -0.4660(2) 0.60130(15) 0.0319(4) Uani d . 1 C
C13 0.0362(3) -0.3637(3) 0.55254(16) 0.0380(5) Uani d . 1 C
H13 0.0603 -0.2721 0.5877 0.046 Uiso calc R 1 H
C14 0.0367(3) -0.6017(3) 0.54910(17) 0.0400(5) Uani d . 1 C
H14 0.0613 -0.6703 0.5822 0.048 Uiso calc R 1 H
H19B 0.449(3) 0.861(3) 0.0553(15) 0.043(7) Uiso d D 1 H
H18 0.323(3) 0.570(3) 0.0286(14) 0.045(8) Uiso d D 1 H
H17 0.700(3) 0.567(3) 0.2083(19) 0.044(8) Uiso d D 1 H
H16 0.860(3) 0.984(4) 0.311(3) 0.076(12) Uiso d D 1 H
H15 0.904(4) 0.834(4) -0.1185(16) 0.068(10) Uiso d D 1 H
H19A 0.565(3) 0.978(2) 0.112(2) 0.044(8) Uiso d D 1 H
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'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 O3 . . 91.23(8) yes
N2 Cu1 O1W . . 93.44(8) yes
O3 Cu1 O1W . . 174.84(7) yes
N2 Cu1 N1 . . 173.88(7) yes
O3 Cu1 N1 . . 83.15(7) yes
O1W Cu1 N1 . . 92.26(7) yes
N2 Cu1 O2 . . 104.59(8) yes
O3 Cu1 O2 . . 91.53(7) yes
O1W Cu1 O2 . . 85.18(7) yes
N1 Cu1 O2 . . 78.10(8) yes
N2 Cu1 O1 . . 98.02(8) yes
O3 Cu1 O1 . . 96.66(7) yes
O1W Cu1 O1 . . 84.85(7) yes
N1 Cu1 O1 . . 80.28(8) yes
O2 Cu1 O1 . . 155.77(7) yes
O8 Cl1 O9 . . 110.31(16) ?
O8 Cl1 O10 . . 109.9(2) ?
O9 Cl1 O10 . . 110.79(19) ?
O8 Cl1 O7 . . 110.7(2) ?
O9 Cl1 O7 . . 108.70(19) ?
O10 Cl1 O7 . . 106.38(15) ?
Cu1 O1W H19B . . 116.9(19) ?
Cu1 O1W H19A . . 122(2) ?
H19B O1W H19A . . 107(3) ?
C2 O1 Cu1 . . 105.57(15) ?
C2 O1 H16 . . 108(3) ?
Cu1 O1 H16 . . 119(3) ?
C4 O2 Cu1 . . 109.35(14) ?
C4 O2 H18 . . 114(2) ?
Cu1 O2 H18 . . 117(2) ?
C6 O3 Cu1 . . 109.56(14) ?
C6 O3 H17 . . 109(2) ?
Cu1 O3 H17 . . 117(2) ?
C12 O6 C11 . . 118.06(16) ?
C3 N1 C1 . . 108.83(19) ?
C3 N1 C5 . . 112.80(19) ?
C1 N1 C5 . . 110.12(18) ?
C3 N1 Cu1 . . 107.59(14) ?
C1 N1 Cu1 . . 108.18(14) ?
C5 N1 Cu1 . . 109.19(14) ?
C7 N2 C9 . . 106.1(2) ?
C7 N2 Cu1 . . 127.23(18) ?
C9 N2 Cu1 . . 126.64(16) ?
C7 N3 C8 . . 108.2(2) ?
C7 N3 H15 . . 123(2) ?
C8 N3 H15 . . 128(2) ?
N1 C1 C2 . . 111.9(2) ?
N1 C1 H1B . . 109.2 ?
C2 C1 H1B . . 109.2 ?
N1 C1 H1A . . 109.2 ?
C2 C1 H1A . . 109.2 ?
H1B C1 H1A . . 107.9 ?
O1 C2 C1 . . 107.6(2) ?
O1 C2 H2B . . 110.2 ?
C1 C2 H2B . . 110.2 ?
O1 C2 H2A . . 110.2 ?
C1 C2 H2A . . 110.2 ?
H2B C2 H2A . . 108.5 ?
N1 C3 C4 . . 111.7(2) ?
N1 C3 H3B . . 109.3 ?
C4 C3 H3B . . 109.3 ?
N1 C3 H3A . . 109.3 ?
C4 C3 H3A . . 109.3 ?
H3B C3 H3A . . 107.9 ?
O2 C4 C3 . . 110.5(2) ?
O2 C4 H4B . . 109.6 ?
C3 C4 H4B . . 109.6 ?
O2 C4 H4A . . 109.6 ?
C3 C4 H4A . . 109.6 ?
H4B C4 H4A . . 108.1 ?
N1 C5 C6 . . 111.75(18) ?
N1 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
N1 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 107.9 ?
O3 C6 C5 . . 106.82(19) ?
O3 C6 H6B . . 110.4 ?
C5 C6 H6B . . 110.4 ?
O3 C6 H6A . . 110.4 ?
C5 C6 H6A . . 110.4 ?
H6B C6 H6A . . 108.6 ?
N2 C7 N3 . . 110.3(2) ?
N2 C7 H7 . . 124.9 ?
N3 C7 H7 . . 124.9 ?
C9 C8 N3 . . 106.4(2) ?
C9 C8 H8 . . 126.8 ?
N3 C8 H8 . . 126.8 ?
C8 C9 N2 . . 109.0(2) ?
C8 C9 H9 . . 125.5 ?
N2 C9 H9 . . 125.5 ?
O4 C10 O5 . . 125.06(19) ?
O4 C10 C11 . . 119.55(18) ?
O5 C10 C11 . . 115.39(18) ?
O6 C11 C10 . . 109.12(17) ?
O6 C11 H11A . . 109.9 ?
C10 C11 H11A . . 109.9 ?
O6 C11 H11B . . 109.9 ?
C10 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
O6 C12 C14 . . 115.43(19) ?
O6 C12 C13 . . 124.43(19) ?
C14 C12 C13 . . 120.12(19) ?
C12 C13 C14 . 2_546 119.7(2) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 2_546 . 120.2 ?
C12 C14 C13 . 2_546 120.2(2) ?
C12 C14 H14 . . 119.9 ?
C13 C14 H14 2_546 . 119.9 ?
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 N2 . 1.954(2) yes
Cu1 O3 . 2.010(2) yes
Cu1 O1W . 2.021(2) yes
Cu1 N1 . 2.042(2) yes
Cu1 O2 . 2.321(2) yes
Cu1 O1 . 2.339(2) yes
Cl1 O8 . 1.387(3) ?
Cl1 O9 . 1.415(2) ?
Cl1 O10 . 1.425(3) ?
Cl1 O7 . 1.439(2) ?
O1W H19B . 0.816(17) ?
O1W H19A . 0.803(17) ?
O1 C2 . 1.420(3) ?
O1 H16 . 0.813(18) ?
O2 C4 . 1.430(3) ?
O2 H18 . 0.820(17) ?
O3 C6 . 1.443(3) ?
O3 H17 . 0.799(17) ?
O4 C10 . 1.250(3) ?
O5 C10 . 1.256(3) ?
O6 C12 . 1.378(2) ?
O6 C11 . 1.410(3) ?
N1 C3 . 1.486(3) ?
N1 C1 . 1.493(3) ?
N1 C5 . 1.497(3) ?
N2 C7 . 1.319(3) ?
N2 C9 . 1.371(3) ?
N3 C7 . 1.331(3) ?
N3 C8 . 1.355(4) ?
N3 H15 . 0.863(18) ?
C1 C2 . 1.504(4) ?
C1 H1B . 0.9700 ?
C1 H1A . 0.9700 ?
C2 H2B . 0.9700 ?
C2 H2A . 0.9700 ?
C3 C4 . 1.514(4) ?
C3 H3B . 0.9700 ?
C3 H3A . 0.9700 ?
C4 H4B . 0.9700 ?
C4 H4A . 0.9700 ?
C5 C6 . 1.508(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6B . 0.9700 ?
C6 H6A . 0.9700 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.346(4) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.511(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C14 . 1.379(3) ?
C12 C13 . 1.383(3) ?
C13 C14 2_546 1.387(3) ?
C13 H13 . 0.9300 ?
C14 C13 2_546 1.387(3) ?
C14 H14 . 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
_geom_hbond_publ_flag
O1W H19A O5 2_666 0.803(17) 1.954(18) 2.735(2) 164(3) yes
N3 H15 O7 2_665 0.863(18) 2.10(2) 2.935(3) 162(3) yes
O1W H19B O5 1_564 0.816(17) 1.886(18) 2.695(2) 171(3) yes
O2 H18 O4 1_564 0.820(17) 1.871(17) 2.690(2) 177(3) yes
O3 H17 O4 2_656 0.799(17) 1.958(19) 2.732(2) 163(3) yes
O3 H17 O6 2_656 0.799(17) 2.47(3) 2.931(2) 118(2) yes
O1 H16 O9 1_665 0.813(18) 2.30(2) 3.092(4) 166(4) yes
O1 H16 O7 1_665 0.813(18) 2.49(3) 3.117(4) 135(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_site_symmetry_4
_geom_torsion
N2 Cu1 O1 C2 . -162.36(18)
O3 Cu1 O1 C2 . -70.16(18)
O1W Cu1 O1 C2 . 104.88(18)
N1 Cu1 O1 C2 . 11.69(17)
O2 Cu1 O1 C2 . 38.8(3)
N2 Cu1 O2 C4 . -174.09(16)
O3 Cu1 O2 C4 . 94.23(16)
O1W Cu1 O2 C4 . -81.78(16)
N1 Cu1 O2 C4 . 11.56(16)
O1 Cu1 O2 C4 . -15.8(2)
N2 Cu1 O3 C6 . -153.66(16)
N1 Cu1 O3 C6 . 28.80(15)
O2 Cu1 O3 C6 . -49.03(15)
O1 Cu1 O3 C6 . 108.12(16)
O3 Cu1 N1 C3 . -126.62(15)
O1W Cu1 N1 C3 . 51.01(15)
O2 Cu1 N1 C3 . -33.59(14)
O1 Cu1 N1 C3 . 135.39(16)
O3 Cu1 N1 C1 . 115.97(16)
O1W Cu1 N1 C1 . -66.41(16)
O2 Cu1 N1 C1 . -151.00(16)
O1 Cu1 N1 C1 . 17.98(15)
O3 Cu1 N1 C5 . -3.88(15)
O1W Cu1 N1 C5 . 173.75(15)
O2 Cu1 N1 C5 . 89.15(16)
O1 Cu1 N1 C5 . -101.87(16)
O3 Cu1 N2 C7 . 140.6(2)
O1W Cu1 N2 C7 . -37.2(2)
O2 Cu1 N2 C7 . 48.7(2)
O1 Cu1 N2 C7 . -122.5(2)
O3 Cu1 N2 C9 . -39.5(2)
O1W Cu1 N2 C9 . 142.7(2)
O2 Cu1 N2 C9 . -131.4(2)
O1 Cu1 N2 C9 . 57.4(2)
C3 N1 C1 C2 . -163.7(2)
C5 N1 C1 C2 . 72.2(2)
Cu1 N1 C1 C2 . -47.0(2)
Cu1 O1 C2 C1 . -38.0(2)
N1 C1 C2 O1 . 59.0(3)
C1 N1 C3 C4 . 170.9(2)
C5 N1 C3 C4 . -66.6(3)
Cu1 N1 C3 C4 . 53.9(2)
Cu1 O2 C4 C3 . 13.4(2)
N1 C3 C4 O2 . -43.7(3)
C3 N1 C5 C6 . 98.9(2)
C1 N1 C5 C6 . -139.4(2)
Cu1 N1 C5 C6 . -20.7(3)
Cu1 O3 C6 C5 . -46.5(2)
N1 C5 C6 O3 . 44.0(3)
C9 N2 C7 N3 . -0.1(3)
Cu1 N2 C7 N3 . 179.79(17)
C8 N3 C7 N2 . 0.3(3)
C7 N3 C8 C9 . -0.4(3)
N3 C8 C9 N2 . 0.3(3)
C7 N2 C9 C8 . -0.1(3)
Cu1 N2 C9 C8 . 179.95(19)
C12 O6 C11 C10 . -178.06(19)
O4 C10 C11 O6 . 4.6(3)
O5 C10 C11 O6 . -175.13(19)
C11 O6 C12 C14 . 167.5(2)
C11 O6 C12 C13 . -14.4(3)
O6 C12 C13 C14 2_546 -178.2(2)
C14 C12 C13 C14 2_546 -0.1(4)
O6 C12 C14 C13 2_546 178.3(2)
C13 C12 C14 C13 2_546 0.1(4)
