#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015851.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_7015851
loop_
_publ_author_name
'Ma, Ling'
'Lu, Liping'
'Zhu, Miaoli'
'Wang, Qingming'
'Li, Ying'
'Xing, Shu'
'Fu, Xueqi'
'Gao, Zengqiang'
'Dong, Yuhui'
_publ_section_title
;
 Mononuclear copper(ii) complexes with
 3,5-substituted-4-salicylidene-amino-3,5-dimethyl-1,2,4-triazole:
 synthesis, structure and potent inhibition of protein tyrosine
 phosphatases.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6532
_journal_page_last               6540
_journal_paper_doi               10.1039/c1dt10169b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H28 Cu N8 O3, H2O'
_chemical_formula_sum            'C24 H30 Cu N8 O4'
_chemical_formula_weight         558.10
_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                104.15(3)
_cell_angle_beta                 98.52(3)
_cell_angle_gamma                97.03(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2560(17)
_cell_length_b                   11.907(2)
_cell_length_c                   14.242(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.43
_cell_measurement_theta_min      0.52
_cell_volume                     1324.1(5)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       mar555
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_monochromator  'double crystal monochromator'
_diffrn_radiation_source         'synchrotron, 1W2B at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3825
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.208(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0807
_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)+(0.1892P)²+0.5438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                3630
_reflns_number_total             3825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10169b.txt
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1324.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015851
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 0.67956(5) 0.74794(3) 0.71350(3) 0.0245(3) Uani 1 1 d . . .
N1 N 0.7654(4) 0.6026(2) 0.6501(2) 0.0260(7) Uani 1 1 d . . .
N2 N 0.8901(4) 0.6125(2) 0.5938(2) 0.0236(7) Uani 1 1 d . . .
N3 N 1.0165(4) 0.6519(3) 0.4788(2) 0.0281(8) Uani 1 1 d . . .
N4 N 1.1355(4) 0.6554(3) 0.5623(2) 0.0283(7) Uani 1 1 d . . .
N5 N 0.6583(4) 0.8934(2) 0.8140(2) 0.0270(7) Uani 1 1 d . . .
N6 N 0.5638(4) 0.8830(3) 0.8866(2) 0.0288(7) Uani 1 1 d . . .
N7 N 0.4855(6) 0.8273(4) 1.0089(3) 0.0599(13) Uani 1 1 d . . .
N8 N 0.3505(6) 0.8540(5) 0.9552(3) 0.0686(15) Uani 1 1 d . . .
O1 O 0.5409(3) 0.6574(2) 0.77311(19) 0.0282(6) Uani 1 1 d . . .
O2 O 0.8323(4) 0.8373(2) 0.66077(19) 0.0316(7) Uani 1 1 d . . .
C1 C 0.5488(4) 0.5533(3) 0.7866(2) 0.0271(8) Uani 1 1 d . . .
C2 C 0.4571(5) 0.5166(3) 0.8529(3) 0.0322(9) Uani 1 1 d . . .
H2 H 0.3957 0.5674 0.8872 0.039 Uiso 1 1 calc R . .
C3 C 0.4572(5) 0.4063(4) 0.8676(3) 0.0387(10) Uani 1 1 d . . .
H3 H 0.3946 0.3836 0.9110 0.046 Uiso 1 1 calc R . .
C4 C 0.5487(6) 0.3286(4) 0.8189(3) 0.0441(11) Uani 1 1 d . . .
H4 H 0.5468 0.2543 0.8293 0.053 Uiso 1 1 calc R . .
C5 C 0.6413(5) 0.3616(3) 0.7559(3) 0.0391(10) Uani 1 1 d . . .
H5 H 0.7041 0.3097 0.7242 0.047 Uiso 1 1 calc R . .
C6 C 0.6443(4) 0.4741(3) 0.7374(3) 0.0282(8) Uani 1 1 d . . .
C7 C 0.7451(4) 0.5026(3) 0.6721(3) 0.0277(8) Uani 1 1 d . . .
H7 H 0.8019 0.4451 0.6422 0.033 Uiso 1 1 calc R . .
C8 C 0.8724(5) 0.6281(3) 0.5011(3) 0.0271(9) Uani 1 1 d . . .
C9 C 0.7065(5) 0.6124(3) 0.4365(3) 0.0317(9) Uani 1 1 d . . .
H9A H 0.7199 0.6390 0.3793 0.048 Uiso 1 1 calc R . .
H9B H 0.6355 0.6573 0.4723 0.048 Uiso 1 1 calc R . .
H9C H 0.6577 0.5309 0.4166 0.048 Uiso 1 1 calc R . .
C10 C 1.0570(5) 0.6335(3) 0.6294(3) 0.0279(8) Uani 1 1 d . . .
C11 C 1.1290(5) 0.6253(4) 0.7296(3) 0.0355(9) Uani 1 1 d . . .
H11A H 1.2475 0.6476 0.7414 0.053 Uiso 1 1 calc R . .
H11B H 1.1020 0.5460 0.7335 0.053 Uiso 1 1 calc R . .
H11C H 1.0839 0.6769 0.7783 0.053 Uiso 1 1 calc R . .
C12 C 0.8870(5) 0.9499(3) 0.6857(3) 0.0299(8) Uani 1 1 d . . .
C13 C 0.9984(5) 0.9943(4) 0.6320(3) 0.0381(9) Uani 1 1 d . . .
H13 H 1.0292 0.9425 0.5800 0.046 Uiso 1 1 calc R . .
C14 C 1.0617(6) 1.1103(4) 0.6541(3) 0.0414(10) Uani 1 1 d . . .
H14 H 1.1333 1.1361 0.6163 0.050 Uiso 1 1 calc R . .
C15 C 1.0214(6) 1.1919(4) 0.7325(3) 0.0433(11) Uani 1 1 d . . .
H15 H 1.0660 1.2712 0.7473 0.052 Uiso 1 1 calc R . .
C16 C 0.9147(5) 1.1524(3) 0.7872(3) 0.0349(9) Uani 1 1 d . . .
H16 H 0.8882 1.2055 0.8400 0.042 Uiso 1 1 calc R . .
C17 C 0.8444(4) 1.0325(3) 0.7646(3) 0.0285(8) Uani 1 1 d . . .
C18 C 0.7360(4) 1.0001(3) 0.8263(2) 0.0270(8) Uani 1 1 d . . .
H18 H 0.7194 1.0588 0.8788 0.032 Uiso 1 1 calc R . .
C19 C 0.6112(6) 0.8428(4) 0.9665(3) 0.0408(11) Uani 1 1 d . . .
C20 C 0.7840(7) 0.8226(4) 0.9955(3) 0.0548(13) Uani 1 1 d . . .
H20A H 0.7914 0.7936 1.0530 0.082 Uiso 1 1 calc R . .
H20B H 0.8595 0.8952 1.0098 0.082 Uiso 1 1 calc R . .
H20C H 0.8124 0.7660 0.9425 0.082 Uiso 1 1 calc R . .
C21 C 0.3971(6) 0.8870(4) 0.8807(3) 0.0456(11) Uani 1 1 d . . .
C22 C 0.2953(6) 0.9262(5) 0.8058(4) 0.0665(17) Uani 1 1 d . . .
H22A H 0.1828 0.9204 0.8165 0.100 Uiso 1 1 calc R . .
H22B H 0.2982 0.8777 0.7416 0.100 Uiso 1 1 calc R . .
H22C H 0.3379 1.0064 0.8100 0.100 Uiso 1 1 calc R . .
O3 O 0.4659(3) 0.7566(2) 0.59340(19) 0.0313(6) Uani 1 1 d . . .
H3A H 0.3700 0.7231 0.5853 0.047 Uiso 1 1 d R . .
C23 C 0.4547(8) 0.8626(5) 0.5673(5) 0.0768(19) Uani 1 1 d . . .
H23A H 0.4114 0.9135 0.6185 0.092 Uiso 1 1 calc R . .
H23B H 0.5669 0.8998 0.5691 0.092 Uiso 1 1 calc R . .
C24 C 0.3608(9) 0.8602(6) 0.4779(6) 0.101(3) Uani 1 1 d . . .
H24A H 0.3998 0.8095 0.4256 0.152 Uiso 1 1 calc R . .
H24B H 0.3709 0.9382 0.4694 0.152 Uiso 1 1 calc R . .
H24C H 0.2465 0.8313 0.4766 0.152 Uiso 1 1 calc R . .
O4A O 0.0734(8) 0.6796(5) 0.9784(5) 0.034(2) Uani 0.422(10) 1 d PU . .
O4B O 0.0874(12) 0.5634(12) 0.9788(6) 0.022(4) Uani 0.253(16) 1 d PU . .
O4C O 0.0476(14) 0.4914(15) 0.9836(7) 0.052(4) Uani 0.325(16) 1 d PU . .
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
O1 Cu1 O2 175.64(10) . . ?
O1 Cu1 N5 89.25(12) . . ?
O2 Cu1 N5 90.57(12) . . ?
O1 Cu1 N1 89.74(12) . . ?
O2 Cu1 N1 88.95(12) . . ?
N5 Cu1 N1 160.12(13) . . ?
O1 Cu1 O3 93.97(10) . . ?
O2 Cu1 O3 90.37(11) . . ?
N5 Cu1 O3 97.05(11) . . ?
N1 Cu1 O3 102.82(11) . . ?
C7 N1 N2 113.2(3) . . ?
C7 N1 Cu1 126.1(3) . . ?
N2 N1 Cu1 118.9(2) . . ?
C10 N2 C8 106.0(3) . . ?
C10 N2 N1 125.3(3) . . ?
C8 N2 N1 127.4(3) . . ?
C8 N3 N4 106.5(3) . . ?
C10 N4 N3 108.1(3) . . ?
C18 N5 N6 113.7(3) . . ?
C18 N5 Cu1 127.0(3) . . ?
N6 N5 Cu1 119.0(2) . . ?
C19 N6 C21 106.3(4) . . ?
C19 N6 N5 125.7(3) . . ?
C21 N6 N5 126.6(3) . . ?
C19 N7 N8 108.1(4) . . ?
C21 N8 N7 108.5(4) . . ?
C1 O1 Cu1 129.7(2) . . ?
C12 O2 Cu1 130.1(3) . . ?
O1 C1 C2 118.5(3) . . ?
O1 C1 C6 123.6(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C1 122.9(3) . . ?
C7 C6 C5 118.1(3) . . ?
C1 C6 C5 119.0(3) . . ?
N1 C7 C6 125.5(3) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N3 C8 N2 110.1(3) . . ?
N3 C8 C9 127.2(3) . . ?
N2 C8 C9 122.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 N2 109.3(3) . . ?
N4 C10 C11 127.8(3) . . ?
N2 C10 C11 122.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 118.5(3) . . ?
O2 C12 C17 124.7(3) . . ?
C13 C12 C17 116.8(3) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 C18 117.0(3) . . ?
C12 C17 C18 123.0(3) . . ?
N5 C18 C17 124.5(3) . . ?
N5 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N7 C19 N6 109.2(4) . . ?
N7 C19 C20 128.3(4) . . ?
N6 C19 C20 122.5(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 N6 107.8(5) . . ?
N8 C21 C22 127.4(5) . . ?
N6 C21 C22 124.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O3 Cu1 120.0(3) . . ?
C23 O3 H3A 105.8 . . ?
Cu1 O3 H3A 125.1 . . ?
C24 C23 O3 119.5(5) . . ?
C24 C23 H23A 107.4 . . ?
O3 C23 H23A 107.4 . . ?
C24 C23 H23B 107.4 . . ?
O3 C23 H23B 107.4 . . ?
H23A C23 H23B 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 O1 1.904(3) . ?
Cu1 O2 1.905(3) . ?
Cu1 N5 2.004(3) . ?
Cu1 N1 2.009(3) . ?
Cu1 O3 2.299(3) . ?
N1 C7 1.301(5) . ?
N1 N2 1.407(5) . ?
N2 C10 1.365(5) . ?
N2 C8 1.367(5) . ?
N3 C8 1.293(5) . ?
N3 N4 1.415(4) . ?
N4 C10 1.290(5) . ?
N5 C18 1.309(5) . ?
N5 N6 1.404(5) . ?
N6 C19 1.363(5) . ?
N6 C21 1.374(6) . ?
N7 C19 1.293(7) . ?
N7 N8 1.372(8) . ?
N8 C21 1.310(7) . ?
O1 C1 1.307(4) . ?
O2 C12 1.303(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.423(5) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.495(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.493(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.413(6) . ?
C12 C17 1.420(5) . ?
C13 C14 1.357(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.426(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.490(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.462(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O3 C23 1.410(5) . ?
O3 H3A 0.8200 . ?
C23 C24 1.382(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
O3 H3A N4 0.82 1.95 2.769(4) 174.9 1_455 y
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 N1 C7 -13.1(3) . . . . ?
O2 Cu1 N1 C7 162.8(3) . . . . ?
N5 Cu1 N1 C7 74.0(5) . . . . ?
O3 Cu1 N1 C7 -107.1(3) . . . . ?
O1 Cu1 N1 N2 -177.0(2) . . . . ?
O2 Cu1 N1 N2 -1.2(2) . . . . ?
N5 Cu1 N1 N2 -89.9(4) . . . . ?
O3 Cu1 N1 N2 89.0(2) . . . . ?
C7 N1 N2 C10 -76.3(4) . . . . ?
Cu1 N1 N2 C10 89.7(3) . . . . ?
C7 N1 N2 C8 118.8(3) . . . . ?
Cu1 N1 N2 C8 -75.3(4) . . . . ?
C8 N3 N4 C10 0.1(4) . . . . ?
O1 Cu1 N5 C18 174.3(3) . . . . ?
O2 Cu1 N5 C18 -1.4(3) . . . . ?
N1 Cu1 N5 C18 87.1(4) . . . . ?
O3 Cu1 N5 C18 -91.8(3) . . . . ?
O1 Cu1 N5 N6 0.9(2) . . . . ?
O2 Cu1 N5 N6 -174.7(2) . . . . ?
N1 Cu1 N5 N6 -86.2(4) . . . . ?
O3 Cu1 N5 N6 94.8(2) . . . . ?
C18 N5 N6 C19 -99.3(4) . . . . ?
Cu1 N5 N6 C19 74.9(4) . . . . ?
C18 N5 N6 C21 95.5(4) . . . . ?
Cu1 N5 N6 C21 -90.3(4) . . . . ?
C19 N7 N8 C21 -0.8(5) . . . . ?
N5 Cu1 O1 C1 -142.7(3) . . . . ?
N1 Cu1 O1 C1 17.4(3) . . . . ?
O3 Cu1 O1 C1 120.3(3) . . . . ?
N5 Cu1 O2 C12 -1.8(3) . . . . ?
N1 Cu1 O2 C12 -161.9(3) . . . . ?
O3 Cu1 O2 C12 95.3(3) . . . . ?
Cu1 O1 C1 C2 165.1(2) . . . . ?
Cu1 O1 C1 C6 -15.4(5) . . . . ?
O1 C1 C2 C3 178.1(3) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
O1 C1 C6 C7 2.7(5) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
O1 C1 C6 C5 -178.7(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
N2 N1 C7 C6 171.8(3) . . . . ?
Cu1 N1 C7 C6 7.0(5) . . . . ?
C1 C6 C7 N1 1.1(5) . . . . ?
C5 C6 C7 N1 -177.6(3) . . . . ?
N4 N3 C8 N2 -1.6(4) . . . . ?
N4 N3 C8 C9 -178.6(3) . . . . ?
C10 N2 C8 N3 2.6(4) . . . . ?
N1 N2 C8 N3 169.8(3) . . . . ?
C10 N2 C8 C9 179.7(3) . . . . ?
N1 N2 C8 C9 -13.0(5) . . . . ?
N3 N4 C10 N2 1.6(4) . . . . ?
N3 N4 C10 C11 178.7(4) . . . . ?
C8 N2 C10 N4 -2.5(4) . . . . ?
N1 N2 C10 N4 -170.1(3) . . . . ?
C8 N2 C10 C11 -179.8(3) . . . . ?
N1 N2 C10 C11 12.6(5) . . . . ?
Cu1 O2 C12 C13 -178.4(3) . . . . ?
Cu1 O2 C12 C17 2.4(5) . . . . ?
O2 C12 C13 C14 -179.5(4) . . . . ?
C17 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C12 1.6(6) . . . . ?
C15 C16 C17 C18 179.5(3) . . . . ?
O2 C12 C17 C16 178.2(3) . . . . ?
C13 C12 C17 C16 -1.0(5) . . . . ?
O2 C12 C17 C18 0.4(6) . . . . ?
C13 C12 C17 C18 -178.8(3) . . . . ?
N6 N5 C18 C17 177.6(3) . . . . ?
Cu1 N5 C18 C17 4.0(5) . . . . ?
C16 C17 C18 N5 178.5(3) . . . . ?
C12 C17 C18 N5 -3.7(5) . . . . ?
N8 N7 C19 N6 1.9(5) . . . . ?
N8 N7 C19 C20 -178.4(4) . . . . ?
C21 N6 C19 N7 -2.3(5) . . . . ?
N5 N6 C19 N7 -169.9(4) . . . . ?
C21 N6 C19 C20 178.0(4) . . . . ?
N5 N6 C19 C20 10.4(6) . . . . ?
N7 N8 C21 N6 -0.6(5) . . . . ?
N7 N8 C21 C22 -178.3(4) . . . . ?
C19 N6 C21 N8 1.8(5) . . . . ?
N5 N6 C21 N8 169.3(4) . . . . ?
C19 N6 C21 C22 179.5(4) . . . . ?
N5 N6 C21 C22 -13.0(6) . . . . ?
O1 Cu1 O3 C23 138.0(4) . . . . ?
O2 Cu1 O3 C23 -42.4(4) . . . . ?
N5 Cu1 O3 C23 48.3(5) . . . . ?
N1 Cu1 O3 C23 -131.4(4) . . . . ?
Cu1 O3 C23 C24 160.5(6) . . . . ?
