#------------------------------------------------------------------------------
#$Date: 2022-11-23 11:46:05 +0200 (Wed, 23 Nov 2022) $
#$Revision: 279502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106221.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_8106221
loop_
_publ_author_name
'Zuo, Jian'
_publ_section_title
;
 Crystal structure of aqua(1-(2-pyridyl)ethanone oxime-κ2
 N,N′)(1-(2-pyridyl)ethanone oximato-κ2 N,N′) nitrate
 monohydrate, C14H19N5O7Cu
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              579
_journal_page_last               581
_journal_paper_doi               10.1515/ncrs-2017-0336
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C14 H19 Cu N5 O7'
_chemical_formula_weight         432.88
_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   mixed
_cell_angle_alpha                101.035(3)
_cell_angle_beta                 100.538(2)
_cell_angle_gamma                101.708(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8164(15)
_cell_length_b                   11.4831(17)
_cell_length_c                   15.423(2)
_cell_measurement_reflns_used    3232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.608
_cell_measurement_theta_min      2.359
_cell_volume                     1791.4(4)
_computing_cell_refinement       'Bruker SAINT[9]'
_computing_data_collection       'Bruker APEX2[9]'
_computing_data_reduction        'Bruker SAINT[9]'
_computing_molecular_graphics    'SHELXTL-2014/7 (Sheldrick, 2014)[10,11]'
_computing_publication_material  'SHELXTL-2014/7 (Sheldrick, 2014)[10,11]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[10,11]'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)[10,11]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9414
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SMART APEX2, Bruker AXS Inc., Version 1.22
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+1.0408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4364
_reflns_number_total             6232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0336_suppl.cif
_cod_data_source_block           b
_cod_original_cell_volume        1791.5(4)
_cod_database_code               8106221
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.651
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 0.42050(4) 0.88339(4) 0.19732(3) 0.03716(14) Uani 1 1 d . . . . .
Cu2 Cu 0.07060(4) 0.61512(4) 0.25334(3) 0.04202(15) Uani 1 1 d . . . . .
N1 N 0.3371(3) 0.8942(3) 0.3059(2) 0.0407(7) Uani 1 1 d . . . . .
N2 N 0.5092(3) 0.7818(3) 0.2644(2) 0.0447(8) Uani 1 1 d . . . . .
N3 N 0.3244(3) 0.9663(3) 0.1120(2) 0.0387(7) Uani 1 1 d . . . . .
N4 N 0.4614(3) 0.8114(3) 0.0810(2) 0.0422(8) Uani 1 1 d . . . . .
N5 N 0.1357(3) 0.5808(3) 0.3756(2) 0.0474(8) Uani 1 1 d . . . . .
N6 N -0.0173(3) 0.7144(3) 0.3309(3) 0.0522(9) Uani 1 1 d . . . . .
N7 N 0.1897(3) 0.5621(3) 0.1715(2) 0.0414(8) Uani 1 1 d . . . . .
N8 N 0.0199(3) 0.6877(3) 0.1492(2) 0.0496(9) Uani 1 1 d . . . . .
N9 N 0.4703(4) 0.3057(4) 0.3311(3) 0.0541(9) Uani 1 1 d . . . . .
N10 N 0.0143(4) 0.2031(4) 0.2467(3) 0.0613(10) Uani 1 1 d . . . . .
O1 O 0.5930(3) 0.7239(3) 0.2320(2) 0.0618(8) Uani 1 1 d . . . . .
O2 O 0.5377(3) 0.7323(3) 0.0726(2) 0.0576(8) Uani 1 1 d . . . . .
H2 H 0.5686 0.7235 0.1229 0.086 Uiso 1 1 calc R U . . .
O3 O 0.5800(3) 1.0449(2) 0.2508(2) 0.0664(9) Uani 1 1 d . . . . .
H3A H 0.6410 1.0340 0.2894 0.080 Uiso 1 1 d R U . . .
H3B H 0.5561 1.1082 0.2726 0.080 Uiso 1 1 d R U . . .
O4 O -0.0984(3) 0.7783(3) 0.2979(2) 0.0749(10) Uani 1 1 d . . . . .
O5 O -0.0687(3) 0.7552(3) 0.1442(2) 0.0753(10) Uani 1 1 d . . . . .
H5 H -0.0949 0.7635 0.1911 0.113 Uiso 1 1 calc R U . . .
O6 O -0.0934(2) 0.4521(2) 0.20382(18) 0.0485(7) Uani 1 1 d . . . . .
H6A H -0.1613 0.4684 0.2181 0.058 Uiso 1 1 d R U . . .
H6B H -0.0764 0.3941 0.2270 0.058 Uiso 1 1 d R U . . .
O7 O 0.4527(4) 0.4035(4) 0.3530(4) 0.152(2) Uani 1 1 d . . . . .
O8 O 0.5288(5) 0.2895(4) 0.2730(3) 0.139(2) Uani 1 1 d . . . . .
O9 O 0.4402(6) 0.2233(5) 0.3633(3) 0.148(2) Uani 1 1 d . . . . .
O10 O 0.0918(4) 0.2673(4) 0.2162(3) 0.0986(13) Uani 1 1 d . . . . .
O11 O 0.0289(4) 0.1035(4) 0.2590(3) 0.1080(15) Uani 1 1 d . . . . .
O12 O -0.0813(4) 0.2366(3) 0.2646(3) 0.0868(11) Uani 1 1 d . . . . .
O13 O 0.8085(3) 0.9987(3) 0.3230(2) 0.0699(9) Uani 1 1 d . . . . .
H13A H 0.8228 0.9280 0.3193 0.084 Uiso 1 1 d R U . . .
H13B H 0.8680 1.0422 0.3054 0.084 Uiso 1 1 d R U . . .
O14 O 0.6821(3) 0.5051(3) 0.2368(2) 0.0731(10) Uani 1 1 d . . . . .
H14A H 0.6473 0.5652 0.2371 0.088 Uiso 1 1 d R U . . .
H14B H 0.6301 0.4470 0.2483 0.088 Uiso 1 1 d R U . . .
C1 C 0.5657(5) 0.7200(4) 0.4067(3) 0.0677(14) Uani 1 1 d . . . . .
H1A H 0.5404 0.7319 0.4636 0.102 Uiso 1 1 calc R U . . .
H1B H 0.5453 0.6340 0.3790 0.102 Uiso 1 1 calc R U . . .
H1C H 0.6574 0.7537 0.4169 0.102 Uiso 1 1 calc R U . . .
C2 C 0.4946(4) 0.7824(3) 0.3456(3) 0.0454(10) Uani 1 1 d . . . . .
C3 C 0.4009(4) 0.8502(3) 0.3723(3) 0.0423(9) Uani 1 1 d . . . . .
C4 C 0.3750(4) 0.8679(4) 0.4576(3) 0.0539(11) Uani 1 1 d . . . . .
H4 H 0.4179 0.8360 0.5019 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2861(5) 0.9325(4) 0.4767(3) 0.0631(13) Uani 1 1 d . . . . .
H5A H 0.2712 0.9484 0.5349 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2191(5) 0.9736(4) 0.4092(3) 0.0604(12) Uani 1 1 d . . . . .
H6 H 0.1560 1.0151 0.4204 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2466(4) 0.9525(4) 0.3249(3) 0.0501(10) Uani 1 1 d . . . . .
H7 H 0.2004 0.9798 0.2792 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4192(5) 0.7788(4) -0.0840(3) 0.0614(12) Uani 1 1 d . . . . .
H8A H 0.3700 0.8098 -0.1287 0.092 Uiso 1 1 calc R U . . .
H8B H 0.5089 0.7983 -0.0863 0.092 Uiso 1 1 calc R U . . .
H8C H 0.3873 0.6916 -0.0962 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4058(4) 0.8360(3) 0.0082(3) 0.0395(9) Uani 1 1 d . . . . .
C10 C 0.3298(4) 0.9272(3) 0.0240(3) 0.0402(9) Uani 1 1 d . . . . .
C11 C 0.2726(4) 0.9743(4) -0.0437(3) 0.0532(11) Uani 1 1 d . . . . .
H11 H 0.2777 0.9462 -0.1033 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2076(5) 1.0636(4) -0.0227(3) 0.0662(13) Uani 1 1 d . . . . .
H12 H 0.1666 1.0949 -0.0681 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2041(5) 1.1055(4) 0.0658(3) 0.0651(13) Uani 1 1 d . . . . .
H13 H 0.1616 1.1664 0.0815 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2647(4) 1.0559(4) 0.1316(3) 0.0491(10) Uani 1 1 d . . . . .
H14 H 0.2639 1.0861 0.1919 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0510(5) 0.7922(5) 0.4813(4) 0.0777(15) Uani 1 1 d . . . . .
H15A H -0.0205 0.7821 0.5412 0.117 Uiso 1 1 calc R U . . .
H15B H -0.0252 0.8771 0.4808 0.117 Uiso 1 1 calc R U . . .
H15C H -0.1439 0.7648 0.4640 0.117 Uiso 1 1 calc R U . . .
C16 C 0.0060(4) 0.7186(4) 0.4157(3) 0.0530(11) Uani 1 1 d . . . . .
C17 C 0.0937(4) 0.6438(4) 0.4437(3) 0.0483(10) Uani 1 1 d . . . . .
C18 C 0.1316(5) 0.6361(5) 0.5321(3) 0.0693(14) Uani 1 1 d . . . . .
H18 H 0.1025 0.6806 0.5778 0.083 Uiso 1 1 calc R U . . .
C19 C 0.2126(5) 0.5623(6) 0.5527(4) 0.0810(17) Uani 1 1 d . . . . .
H19 H 0.2390 0.5565 0.6123 0.097 Uiso 1 1 calc R U . . .
C20 C 0.2534(5) 0.4979(6) 0.4847(4) 0.0828(17) Uani 1 1 d . . . . .
H20 H 0.3091 0.4482 0.4973 0.099 Uiso 1 1 calc R U . . .
C21 C 0.2114(4) 0.5070(5) 0.3968(3) 0.0671(14) Uani 1 1 d . . . . .
H21 H 0.2369 0.4599 0.3504 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0332(4) 0.7140(4) -0.0020(3) 0.0582(12) Uani 1 1 d . . . . .
H22A H 0.0806 0.6881 -0.0459 0.087 Uiso 1 1 calc R U . . .
H22B H -0.0582 0.6829 -0.0279 0.087 Uiso 1 1 calc R U . . .
H22C H 0.0537 0.8018 0.0150 0.087 Uiso 1 1 calc R U . . .
C23 C 0.0697(4) 0.6661(3) 0.0800(3) 0.0445(10) Uani 1 1 d . . . . .
C24 C 0.1637(3) 0.5915(3) 0.0893(3) 0.0392(9) Uani 1 1 d . . . . .
C25 C 0.2206(4) 0.5514(4) 0.0206(3) 0.0509(10) Uani 1 1 d . . . . .
H25 H 0.2002 0.5718 -0.0349 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3082(4) 0.4807(4) 0.0340(3) 0.0637(13) Uani 1 1 d . . . . .
H26 H 0.3470 0.4525 -0.0122 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3366(4) 0.4533(4) 0.1162(3) 0.0624(13) Uani 1 1 d . . . . .
H27 H 0.3961 0.4067 0.1273 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2763(4) 0.4952(4) 0.1830(3) 0.0543(11) Uani 1 1 d . . . . .
H28 H 0.2970 0.4759 0.2389 0.065 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
N2 Cu1 N4 93.03(14) . .
N2 Cu1 N3 171.38(13) . .
N4 Cu1 N3 79.46(12) . .
N2 Cu1 N1 79.83(13) . .
N4 Cu1 N1 159.11(13) . .
N3 Cu1 N1 105.75(12) . .
N2 Cu1 O3 93.49(12) . .
N4 Cu1 O3 101.49(13) . .
N3 Cu1 O3 92.17(12) . .
N1 Cu1 O3 98.55(13) . .
N8 Cu2 N6 92.31(14) . .
N8 Cu2 N5 167.11(14) . .
N6 Cu2 N5 79.30(14) . .
N8 Cu2 N7 78.82(13) . .
N6 Cu2 N7 163.31(13) . .
N5 Cu2 N7 106.71(13) . .
N8 Cu2 O6 94.19(12) . .
N6 Cu2 O6 96.05(12) . .
N5 Cu2 O6 96.40(12) . .
N7 Cu2 O6 98.66(11) . .
C7 N1 C3 118.3(3) . .
C7 N1 Cu1 129.4(3) . .
C3 N1 Cu1 111.4(2) . .
C2 N2 O1 119.7(3) . .
C2 N2 Cu1 117.7(3) . .
O1 N2 Cu1 122.2(3) . .
C14 N3 C10 117.9(3) . .
C14 N3 Cu1 128.9(3) . .
C10 N3 Cu1 113.1(2) . .
C9 N4 O2 117.5(3) . .
C9 N4 Cu1 118.1(3) . .
O2 N4 Cu1 124.4(2) . .
C21 N5 C17 117.8(4) . .
C21 N5 Cu2 129.3(3) . .
C17 N5 Cu2 112.9(3) . .
C16 N6 O4 118.8(4) . .
C16 N6 Cu2 118.3(3) . .
O4 N6 Cu2 122.9(3) . .
C28 N7 C24 117.0(3) . .
C28 N7 Cu2 130.2(3) . .
C24 N7 Cu2 112.4(2) . .
C23 N8 O5 116.8(3) . .
C23 N8 Cu2 119.0(3) . .
O5 N8 Cu2 124.2(3) . .
O9 N9 O7 125.9(6) . .
O9 N9 O8 116.4(5) . .
O7 N9 O8 117.6(5) . .
O10 N10 O11 121.0(4) . .
O10 N10 O12 120.3(4) . .
O11 N10 O12 118.7(4) . .
N4 O2 H2 109.5 . .
Cu1 O3 H3A 112.8 . .
Cu1 O3 H3B 113.1 . .
H3A O3 H3B 110.4 . .
N8 O5 H5 109.5 . .
Cu2 O6 H6A 110.3 . .
Cu2 O6 H6B 110.3 . .
H6A O6 H6B 108.7 . .
H13A O13 H13B 108.0 . .
H14A O14 H14B 108.6 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 C3 113.8(3) . .
N2 C2 C1 123.2(4) . .
C3 C2 C1 123.0(4) . .
N1 C3 C4 121.0(4) . .
N1 C3 C2 115.4(3) . .
C4 C3 C2 123.6(4) . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 119.3(4) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C5 C6 C7 118.9(4) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
N1 C7 C6 122.7(4) . .
N1 C7 H7 118.6 . .
C6 C7 H7 118.7 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C10 113.8(3) . .
N4 C9 C8 123.0(4) . .
C10 C9 C8 123.2(4) . .
N3 C10 C11 121.8(4) . .
N3 C10 C9 115.2(3) . .
C11 C10 C9 123.0(4) . .
C10 C11 C12 119.5(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 119.1(4) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 119.0(4) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
N3 C14 C13 122.6(4) . .
N3 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N6 C16 C17 114.1(4) . .
N6 C16 C15 123.4(4) . .
C17 C16 C15 122.5(4) . .
N5 C17 C18 121.5(4) . .
N5 C17 C16 115.2(4) . .
C18 C17 C16 123.3(4) . .
C17 C18 C19 119.8(5) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 119.0(5) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 119.3(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
N5 C21 C20 122.6(5) . .
N5 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8 C23 C24 114.1(3) . .
N8 C23 C22 122.1(4) . .
C24 C23 C22 123.8(4) . .
N7 C24 C25 121.9(3) . .
N7 C24 C23 115.2(3) . .
C25 C24 C23 122.9(4) . .
C24 C25 C26 119.9(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 118.6(4) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 119.5(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N7 C28 C27 123.2(4) . .
N7 C28 H28 118.4 . .
C27 C28 H28 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.976(3) .
Cu1 N4 1.992(3) .
Cu1 N3 2.025(3) .
Cu1 N1 2.038(3) .
Cu1 O3 2.166(3) .
Cu2 N8 1.987(3) .
Cu2 N6 1.992(3) .
Cu2 N5 2.029(3) .
Cu2 N7 2.060(3) .
Cu2 O6 2.201(3) .
N1 C7 1.337(5) .
N1 C3 1.364(5) .
N2 C2 1.290(5) .
N2 O1 1.341(4) .
N3 C14 1.337(4) .
N3 C10 1.362(5) .
N4 C9 1.284(5) .
N4 O2 1.350(4) .
N5 C21 1.337(5) .
N5 C17 1.360(5) .
N6 C16 1.276(5) .
N6 O4 1.344(4) .
N7 C28 1.335(5) .
N7 C24 1.368(5) .
N8 C23 1.287(5) .
N8 O5 1.350(4) .
N9 O9 1.167(5) .
N9 O7 1.174(5) .
N9 O8 1.196(5) .
N10 O10 1.222(5) .
N10 O11 1.232(5) .
N10 O12 1.232(5) .
O2 H2 0.8200 .
O3 H3A 0.8499 .
O3 H3B 0.8501 .
O5 H5 0.8200 .
O6 H6A 0.8500 .
O6 H6B 0.8499 .
O13 H13A 0.8499 .
O13 H13B 0.8500 .
O14 H14A 0.8500 .
O14 H14B 0.8501 .
C1 C2 1.487(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.468(5) .
C3 C4 1.380(5) .
C4 C5 1.368(6) .
C4 H4 0.9300 .
C5 C6 1.373(6) .
C5 H5A 0.9300 .
C6 C7 1.374(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.493(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.468(5) .
C10 C11 1.371(5) .
C11 C12 1.379(6) .
C11 H11 0.9300 .
C12 C13 1.368(6) .
C12 H12 0.9300 .
C13 C14 1.383(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.494(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.464(6) .
C17 C18 1.376(6) .
C18 C19 1.374(7) .
C18 H18 0.9300 .
C19 C20 1.359(7) .
C19 H19 0.9300 .
C20 C21 1.381(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.494(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.460(5) .
C24 C25 1.372(5) .
C25 C26 1.379(6) .
C25 H25 0.9300 .
C26 C27 1.361(7) .
C26 H26 0.9300 .
C27 C28 1.379(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
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
O1 N2 C2 C3 179.4(3) . . . .
Cu1 N2 C2 C3 6.2(5) . . . .
O1 N2 C2 C1 -0.7(6) . . . .
Cu1 N2 C2 C1 -173.9(3) . . . .
C7 N1 C3 C4 -1.5(5) . . . .
Cu1 N1 C3 C4 168.8(3) . . . .
C7 N1 C3 C2 177.3(3) . . . .
Cu1 N1 C3 C2 -12.4(4) . . . .
N2 C2 C3 N1 4.6(5) . . . .
C1 C2 C3 N1 -175.3(4) . . . .
N2 C2 C3 C4 -176.6(4) . . . .
C1 C2 C3 C4 3.5(6) . . . .
N1 C3 C4 C5 -1.3(6) . . . .
C2 C3 C4 C5 179.9(4) . . . .
C3 C4 C5 C6 3.2(7) . . . .
C4 C5 C6 C7 -2.3(7) . . . .
C3 N1 C7 C6 2.5(6) . . . .
Cu1 N1 C7 C6 -165.8(3) . . . .
C5 C6 C7 N1 -0.6(7) . . . .
O2 N4 C9 C10 -177.2(3) . . . .
Cu1 N4 C9 C10 6.7(4) . . . .
O2 N4 C9 C8 1.7(5) . . . .
Cu1 N4 C9 C8 -174.3(3) . . . .
C14 N3 C10 C11 -2.1(6) . . . .
Cu1 N3 C10 C11 -178.8(3) . . . .
C14 N3 C10 C9 175.1(3) . . . .
Cu1 N3 C10 C9 -1.5(4) . . . .
N4 C9 C10 N3 -3.3(5) . . . .
C8 C9 C10 N3 177.8(4) . . . .
N4 C9 C10 C11 173.9(4) . . . .
C8 C9 C10 C11 -5.0(6) . . . .
N3 C10 C11 C12 -0.1(6) . . . .
C9 C10 C11 C12 -177.1(4) . . . .
C10 C11 C12 C13 1.6(7) . . . .
C11 C12 C13 C14 -0.8(7) . . . .
C10 N3 C14 C13 2.9(6) . . . .
Cu1 N3 C14 C13 179.0(3) . . . .
C12 C13 C14 N3 -1.5(7) . . . .
O4 N6 C16 C17 178.9(3) . . . .
Cu2 N6 C16 C17 -2.0(5) . . . .
O4 N6 C16 C15 -0.8(6) . . . .
Cu2 N6 C16 C15 178.4(3) . . . .
C21 N5 C17 C18 2.5(6) . . . .
Cu2 N5 C17 C18 -177.5(3) . . . .
C21 N5 C17 C16 -177.2(4) . . . .
Cu2 N5 C17 C16 2.7(4) . . . .
N6 C16 C17 N5 -0.6(5) . . . .
C15 C16 C17 N5 179.1(4) . . . .
N6 C16 C17 C18 179.7(4) . . . .
C15 C16 C17 C18 -0.7(7) . . . .
N5 C17 C18 C19 -0.7(7) . . . .
C16 C17 C18 C19 179.0(4) . . . .
C17 C18 C19 C20 -0.2(8) . . . .
C18 C19 C20 C21 -0.8(8) . . . .
C17 N5 C21 C20 -3.6(7) . . . .
Cu2 N5 C21 C20 176.5(4) . . . .
C19 C20 C21 N5 2.7(8) . . . .
O5 N8 C23 C24 -179.3(3) . . . .
Cu2 N8 C23 C24 -2.0(5) . . . .
O5 N8 C23 C22 0.7(6) . . . .
Cu2 N8 C23 C22 178.0(3) . . . .
C28 N7 C24 C25 1.9(5) . . . .
Cu2 N7 C24 C25 -171.9(3) . . . .
C28 N7 C24 C23 -179.2(3) . . . .
Cu2 N7 C24 C23 7.0(4) . . . .
N8 C23 C24 N7 -3.6(5) . . . .
C22 C23 C24 N7 176.4(4) . . . .
N8 C23 C24 C25 175.3(4) . . . .
C22 C23 C24 C25 -4.7(6) . . . .
N7 C24 C25 C26 -0.9(6) . . . .
C23 C24 C25 C26 -179.7(4) . . . .
C24 C25 C26 C27 -0.5(6) . . . .
C25 C26 C27 C28 0.8(7) . . . .
C24 N7 C28 C27 -1.5(6) . . . .
Cu2 N7 C28 C27 170.9(3) . . . .
C26 C27 C28 N7 0.2(7) . . . .
