#------------------------------------------------------------------------------
#$Date: 2021-05-21 11:59:03 +0300 (Fri, 21 May 2021) $
#$Revision: 265417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562794.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_1562794
loop_
_publ_author_name
'Liu, Jin-jian'
'Liu, Zu-liang'
'Cheng, Jian'
_publ_section_title
;
 Synthesis, crystal structure and properties of a novel tetra-nuclear Cu
 complex of ANPyO
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               203
_journal_paper_doi               10.1016/j.jssc.2012.08.007
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'C20 H27 Cu4 N11 O18'
_chemical_formula_weight         963.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.26(3)
_cell_angle_beta                 102.60(3)
_cell_angle_gamma                109.17(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6710(17)
_cell_length_b                   11.226(2)
_cell_length_c                   18.741(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1635.1(8)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS(Enraf-Nonius,1994)'
_computing_data_reduction        'XCAD4(Harms & Wocadlo,1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius cad4'
_diffrn_measurement_method       ω/2θ
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6443
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  0.7766
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                3124
_reflns_number_total             6017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-198.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1635.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562794
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 0.77759(11) 0.54427(8) 0.23368(5) 0.0305(2) Uani 1 1 d . . .
N1 N 0.6036(7) 0.3820(5) 0.1798(3) 0.0361(17) Uani 1 1 d . . .
H1 H 0.6049 0.3105 0.1908 0.043 Uiso 1 1 calc R . .
O1 O 0.3908(8) 0.1288(5) 0.1385(4) 0.068(2) Uani 1 1 d . . .
C1 C 0.4846(9) 0.3838(6) 0.1266(4) 0.0299(19) Uani 1 1 d . . .
Cu2 Cu 0.89203(11) 0.75065(8) 0.37527(5) 0.0316(2) Uani 1 1 d . . .
N2 N 0.2916(8) 0.1512(6) 0.0904(4) 0.044(2) Uani 1 1 d . . .
C2 C 0.3297(9) 0.2813(6) 0.0796(4) 0.034(2) Uani 1 1 d . . .
O2 O 0.1573(8) 0.0674(5) 0.0526(4) 0.069(2) Uani 1 1 d . . .
Cu3 Cu 0.79807(11) 0.98868(8) 0.26780(5) 0.0322(2) Uani 1 1 d . . .
C3 C 0.2149(9) 0.3027(7) 0.0250(4) 0.034(2) Uani 1 1 d . . .
H3 H 0.1161 0.2344 -0.0042 0.041 Uiso 1 1 calc R . .
N3 N 0.1205(8) 0.4408(6) -0.0445(3) 0.048(2) Uani 1 1 d . . .
O3 O -0.0056(8) 0.3474(6) -0.0804(4) 0.075(2) Uani 1 1 d . . .
Cu4 Cu 0.64731(11) 0.77375(8) 0.12949(5) 0.0313(2) Uani 1 1 d . . .
N4 N 0.4447(7) 0.6544(5) 0.0551(3) 0.0348(17) Uani 1 1 d . . .
H4 H 0.3886 0.6810 0.0214 0.042 Uiso 1 1 calc R . .
C4 C 0.2463(9) 0.4239(7) 0.0139(4) 0.032(2) Uani 1 1 d . . .
O4 O 0.1504(7) 0.5502(5) -0.0575(3) 0.0605(19) Uani 1 1 d . . .
O5 O 0.6504(6) 0.6043(4) 0.1538(3) 0.0355(14) Uani 1 1 d . . .
N5 N 0.5044(7) 0.5021(5) 0.1091(3) 0.0324(17) Uani 1 1 d . . .
C6 C 0.3938(8) 0.5325(7) 0.0567(4) 0.032(2) Uani 1 1 d . . .
N6 N 0.8500(7) 0.8051(5) 0.4671(3) 0.0321(17) Uani 1 1 d . . .
H6 H 0.8636 0.7668 0.5033 0.039 Uiso 1 1 calc R . .
C7 C 0.7992(9) 0.9034(6) 0.4739(4) 0.032(2) Uani 1 1 d . . .
O6 O 0.6969(8) 0.9570(6) 0.6467(3) 0.068(2) Uani 1 1 d . . .
N7 N 0.7548(8) 0.9122(6) 0.6005(4) 0.0455(19) Uani 1 1 d . . .
C8 C 0.7541(8) 0.9617(7) 0.5342(4) 0.032(2) Uani 1 1 d . . .
O7 O 0.8147(7) 0.8285(5) 0.6089(3) 0.0547(17) Uani 1 1 d . . .
O8 O 0.6809(8) 1.2892(5) 0.4186(3) 0.0640(19) Uani 1 1 d . . .
C9 C 0.7110(9) 1.0683(7) 0.5301(4) 0.036(2) Uani 1 1 d . . .
H9 H 0.6833 1.1062 0.5705 0.044 Uiso 1 1 calc R . .
N8 N 0.6613(8) 1.2307(5) 0.4688(4) 0.045(2) Uani 1 1 d . . .
C10 C 0.7076(8) 1.1199(6) 0.4689(4) 0.0292(19) Uani 1 1 d . . .
N9 N 0.7558(8) 1.0994(5) 0.3431(3) 0.0396(18) Uani 1 1 d . . .
H9A H 0.7394 1.1685 0.3353 0.048 Uiso 1 1 calc R . .
O9 O 0.6028(7) 1.2640(5) 0.5191(4) 0.0601(19) Uani 1 1 d . . .
O10 O 0.8440(6) 0.9071(4) 0.3549(3) 0.0339(14) Uani 1 1 d . . .
N11 N 0.7972(7) 0.9608(5) 0.4139(3) 0.0299(15) Uani 1 1 d . . .
C12 C 0.7529(8) 1.0666(6) 0.4044(4) 0.0286(19) Uani 1 1 d . . .
O11 O 0.8870(6) 0.4663(4) 0.3050(3) 0.0364(14) Uani 1 1 d . . .
C13 C 0.9663(9) 0.5160(6) 0.3721(4) 0.0307(19) Uani 1 1 d . . .
O12 O 0.9680(7) 0.6188(5) 0.4115(3) 0.0440(15) Uani 1 1 d . . .
C14 C 1.0721(9) 0.4502(7) 0.4135(4) 0.040(2) Uani 1 1 d . . .
H14A H 1.0646 0.3744 0.3797 0.060 Uiso 1 1 calc R . .
H14B H 1.0301 0.4255 0.4546 0.060 Uiso 1 1 calc R . .
H14C H 1.1887 0.5090 0.4324 0.060 Uiso 1 1 calc R . .
O13 O 0.9346(6) 0.7123(4) 0.2817(2) 0.0298(13) Uani 1 1 d . . .
C15 C 0.7139(10) 1.0389(7) 0.1208(4) 0.038(2) Uani 1 1 d . . .
O14 O 0.7652(6) 1.0847(4) 0.1900(3) 0.0411(15) Uani 1 1 d . . .
C16 C 0.7283(12) 1.1341(7) 0.0703(4) 0.058(3) Uani 1 1 d . . .
H16A H 0.7822 1.2211 0.1007 0.087 Uiso 1 1 calc R . .
H16B H 0.6166 1.1217 0.0405 0.087 Uiso 1 1 calc R . .
H16C H 0.7951 1.1195 0.0378 0.087 Uiso 1 1 calc R . .
O15 O 0.6445(7) 0.9232(4) 0.0866(3) 0.0448(16) Uani 1 1 d . . .
C17 C 0.3860(9) 0.8598(8) 0.2129(5) 0.051(3) Uani 1 1 d . . .
H17A H 0.2822 0.7847 0.1959 0.077 Uiso 1 1 calc R . .
H17B H 0.3916 0.9099 0.1754 0.077 Uiso 1 1 calc R . .
H17C H 0.3888 0.9117 0.2589 0.077 Uiso 1 1 calc R . .
O16 O 0.8620(6) 0.8732(4) 0.2045(3) 0.0333(14) Uani 1 1 d . . .
C18 C 1.0041(11) 0.9332(9) 0.1782(5) 0.064(3) Uani 1 1 d . . .
H18A H 1.1027 0.9796 0.2204 0.096 Uiso 1 1 calc R . .
H18B H 0.9801 0.9925 0.1495 0.096 Uiso 1 1 calc R . .
H18C H 1.0251 0.8679 0.1471 0.096 Uiso 1 1 calc R . .
O18 O 0.5157(8) 0.6360(6) 0.3026(3) 0.075(2) Uani 1 1 d . . .
N10 N 0.2786(8) 0.4619(6) 0.2579(4) 0.052(2) Uani 1 1 d . . .
O17 O 0.5283(6) 0.8198(4) 0.2255(3) 0.0377(14) Uani 1 1 d . . .
C19 C 0.4977(12) 0.4554(9) 0.3581(5) 0.088(3) Uani 1 1 d . . .
H19A H 0.6095 0.5127 0.3884 0.131 Uiso 1 1 calc R . .
H19B H 0.5045 0.3787 0.3311 0.131 Uiso 1 1 calc R . .
H19C H 0.4249 0.4318 0.3898 0.131 Uiso 1 1 calc R . .
C1A C 0.4269(10) 0.5219(9) 0.3037(5) 0.057(3) Uani 1 1 d . . .
C1B C 0.1994(11) 0.5260(8) 0.2068(4) 0.054(3) Uani 1 1 d . . .
H1BA H 0.2804 0.5728 0.1833 0.082 Uiso 1 1 calc R . .
H1BB H 0.1634 0.5853 0.2347 0.082 Uiso 1 1 calc R . .
H1BC H 0.1026 0.4620 0.1690 0.082 Uiso 1 1 calc R . .
C20 C 0.1704(11) 0.3214(7) 0.2486(5) 0.060(3) Uani 1 1 d . . .
H20A H 0.2291 0.2849 0.2834 0.090 Uiso 1 1 calc R . .
H20B H 0.1489 0.2745 0.1982 0.090 Uiso 1 1 calc R . .
H20C H 0.0643 0.3155 0.2584 0.090 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
O13 Cu1 N1 174.0(2) . .
O13 Cu1 O11 92.92(19) . .
N1 Cu1 O11 92.8(2) . .
O13 Cu1 O5 93.30(19) . .
N1 Cu1 O5 81.0(2) . .
O11 Cu1 O5 173.67(17) . .
O13 Cu1 Cu2 37.41(15) . .
N1 Cu1 Cu2 142.7(2) . .
O11 Cu1 Cu2 79.36(14) . .
O5 Cu1 Cu2 106.38(14) . .
C1 N1 Cu1 117.1(5) . .
C1 N1 H1 121.5 . .
Cu1 N1 H1 121.5 . .
N1 C1 N5 116.3(6) . .
N1 C1 C2 130.9(6) . .
N5 C1 C2 112.8(6) . .
O13 Cu2 N6 174.3(2) . .
O13 Cu2 O12 92.7(2) . .
N6 Cu2 O12 92.7(2) . .
O13 Cu2 O10 93.4(2) . .
N6 Cu2 O10 81.1(2) . .
O12 Cu2 O10 169.86(18) . .
O13 Cu2 Cu1 37.09(13) . .
N6 Cu2 Cu1 146.55(16) . .
O12 Cu2 Cu1 78.34(14) . .
O10 Cu2 Cu1 111.22(14) . .
O2 N2 O1 121.7(6) . .
O2 N2 C2 118.4(7) . .
O1 N2 C2 119.9(6) . .
C3 C2 N2 118.1(6) . .
C3 C2 C1 122.5(7) . .
N2 C2 C1 119.4(6) . .
N9 Cu3 O16 171.5(2) . .
N9 Cu3 O14 95.4(2) . .
O16 Cu3 O14 91.9(2) . .
N9 Cu3 O10 80.3(2) . .
O16 Cu3 O10 92.1(2) . .
O14 Cu3 O10 174.37(18) . .
N9 Cu3 O17 99.0(2) . .
O16 Cu3 O17 84.06(18) . .
O14 Cu3 O17 97.96(19) . .
O10 Cu3 O17 86.38(18) . .
N9 Cu3 Cu4 146.62(18) . .
O16 Cu3 Cu4 39.40(13) . .
O14 Cu3 Cu4 79.09(14) . .
O10 Cu3 Cu4 106.50(13) . .
O17 Cu3 Cu4 50.27(13) . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
O3 N3 O4 122.8(7) . .
O3 N3 C4 119.1(7) . .
O4 N3 C4 118.0(6) . .
N4 Cu4 O16 171.8(2) . .
N4 Cu4 O15 94.0(2) . .
O16 Cu4 O15 92.9(2) . .
N4 Cu4 O5 80.1(2) . .
O16 Cu4 O5 92.38(19) . .
O15 Cu4 O5 169.0(2) . .
N4 Cu4 O17 99.2(2) . .
O16 Cu4 O17 84.39(19) . .
O15 Cu4 O17 96.6(2) . .
O5 Cu4 O17 93.5(2) . .
N4 Cu4 Cu3 147.1(2) . .
O16 Cu4 Cu3 39.28(16) . .
O15 Cu4 Cu3 78.90(14) . .
O5 Cu4 Cu3 111.08(13) . .
O17 Cu4 Cu3 50.75(11) . .
C6 N4 Cu4 118.6(5) . .
C6 N4 H4 120.7 . .
Cu4 N4 H4 120.7 . .
C3 C4 C6 123.2(7) . .
C3 C4 N3 117.1(6) . .
C6 C4 N3 119.7(7) . .
N5 O5 Cu1 110.3(4) . .
N5 O5 Cu4 110.0(4) . .
Cu1 O5 Cu4 138.5(2) . .
C1 N5 C6 128.4(5) . .
C1 N5 O5 114.8(5) . .
C6 N5 O5 116.6(5) . .
N4 C6 N5 114.3(5) . .
N4 C6 C4 132.1(7) . .
N5 C6 C4 113.6(6) . .
C7 N6 Cu2 117.9(5) . .
C7 N6 H6 121.1 . .
Cu2 N6 H6 121.1 . .
N6 C7 N11 113.9(7) . .
N6 C7 C8 130.2(7) . .
N11 C7 C8 115.8(7) . .
O6 N7 O7 123.0(7) . .
O6 N7 C8 117.9(7) . .
O7 N7 C8 119.2(7) . .
C9 C8 C7 120.1(7) . .
C9 C8 N7 118.9(7) . .
C7 C8 N7 121.0(7) . .
C10 C9 C8 121.9(7) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
O8 N8 O9 122.4(7) . .
O8 N8 C10 119.1(7) . .
O9 N8 C10 118.5(7) . .
C9 C10 N8 118.6(7) . .
C9 C10 C12 121.8(7) . .
N8 C10 C12 119.6(7) . .
C12 N9 Cu3 117.3(5) . .
C12 N9 H9A 121.4 . .
Cu3 N9 H9A 121.4 . .
N11 O10 Cu2 109.9(4) . .
N11 O10 Cu3 109.8(4) . .
Cu2 O10 Cu3 138.8(3) . .
C7 N11 O10 116.9(6) . .
C7 N11 C12 128.0(6) . .
O10 N11 C12 115.1(6) . .
N9 C12 N11 116.5(7) . .
N9 C12 C10 131.1(7) . .
N11 C12 C10 112.4(6) . .
C13 O11 Cu1 127.3(5) . .
O11 C13 O12 126.5(7) . .
O11 C13 C14 118.5(6) . .
O12 C13 C14 115.0(6) . .
C13 O12 Cu2 127.3(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Cu1 O13 Cu2 105.5(2) . .
O15 C15 O14 128.1(7) . .
O15 C15 C16 114.4(6) . .
O14 C15 C16 117.5(6) . .
C15 O14 Cu3 126.3(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 O15 Cu4 126.0(5) . .
O17 C17 H17A 109.5 . .
O17 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O17 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 O16 Cu3 115.9(5) . .
C18 O16 Cu4 117.1(4) . .
Cu3 O16 Cu4 101.3(2) . .
O16 C18 H18A 109.5 . .
O16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1A N10 C1B 121.4(7) . .
C1A N10 C20 125.1(8) . .
C1B N10 C20 113.5(6) . .
C17 O17 Cu4 122.0(5) . .
C17 O17 Cu3 115.5(4) . .
Cu4 O17 Cu3 78.98(16) . .
C1A C19 H19A 109.5 . .
C1A C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C1A C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O18 C1A N10 120.9(9) . .
O18 C1A C19 119.6(7) . .
N10 C1A C19 119.5(8) . .
N10 C1B H1BA 109.5 . .
N10 C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
N10 C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
N10 C20 H20A 109.5 . .
N10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 1.874(4) .
Cu1 N1 1.902(5) .
Cu1 O11 1.945(5) .
Cu1 O5 1.993(5) .
Cu1 Cu2 2.9947(17) .
N1 C1 1.277(9) .
N1 H1 0.8600 .
O1 N2 1.219(9) .
C1 N5 1.378(9) .
C1 C2 1.443(9) .
Cu2 O13 1.888(5) .
Cu2 N6 1.894(6) .
Cu2 O12 1.954(5) .
Cu2 O10 2.002(5) .
N2 O2 1.213(7) .
N2 C2 1.442(9) .
C2 C3 1.370(10) .
Cu3 N9 1.922(6) .
Cu3 O16 1.927(5) .
Cu3 O14 1.959(5) .
Cu3 O10 2.012(5) .
Cu3 O17 2.354(5) .
Cu3 Cu4 2.9837(18) .
C3 C4 1.353(10) .
C3 H3 0.9300 .
N3 O3 1.213(8) .
N3 O4 1.241(8) .
N3 C4 1.449(9) .
Cu4 N4 1.917(5) .
Cu4 O16 1.931(4) .
Cu4 O15 1.966(5) .
Cu4 O5 2.025(5) .
Cu4 O17 2.338(5) .
N4 C6 1.300(9) .
N4 H4 0.8600 .
C4 C6 1.418(8) .
O5 N5 1.388(6) .
N5 C6 1.379(9) .
N6 C7 1.316(9) .
N6 H6 0.8600 .
C7 N11 1.374(9) .
C7 C8 1.416(11) .
O6 N7 1.218(9) .
N7 O7 1.226(9) .
N7 C8 1.431(10) .
C8 C9 1.373(11) .
O8 N8 1.232(9) .
C9 C10 1.357(10) .
C9 H9 0.9300 .
N8 O9 1.232(9) .
N8 C10 1.427(9) .
C10 C12 1.458(10) .
N9 C12 1.258(9) .
N9 H9A 0.8600 .
O10 N11 1.383(7) .
N11 C12 1.386(9) .
O11 C13 1.238(8) .
C13 O12 1.271(8) .
C13 C14 1.513(10) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O15 1.241(8) .
C15 O14 1.245(8) .
C15 C16 1.519(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O17 1.431(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O16 C18 1.424(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O18 C1A 1.265(10) .
N10 C1A 1.276(9) .
N10 C1B 1.463(11) .
N10 C20 1.508(10) .
C19 C1A 1.489(12) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C1B H1BA 0.9600 .
C1B H1BB 0.9600 .
C1B H1BC 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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
O13 Cu1 N1 C1 12(3) . . . .
O11 Cu1 N1 C1 175.0(6) . . . .
O5 Cu1 N1 C1 -6.3(6) . . . .
Cu2 Cu1 N1 C1 99.0(6) . . . .
Cu1 N1 C1 N5 6.3(9) . . . .
Cu1 N1 C1 C2 -174.6(7) . . . .
N1 Cu1 Cu2 O13 -170.2(4) . . . .
O11 Cu1 Cu2 O13 109.3(3) . . . .
O5 Cu1 Cu2 O13 -73.4(3) . . . .
O13 Cu1 Cu2 N6 172.5(4) . . . .
N1 Cu1 Cu2 N6 2.3(5) . . . .
O11 Cu1 Cu2 N6 -78.2(4) . . . .
O5 Cu1 Cu2 N6 99.1(4) . . . .
O13 Cu1 Cu2 O12 -110.6(3) . . . .
N1 Cu1 Cu2 O12 79.3(4) . . . .
O11 Cu1 Cu2 O12 -1.3(2) . . . .
O5 Cu1 Cu2 O12 176.0(2) . . . .
O13 Cu1 Cu2 O10 65.9(3) . . . .
N1 Cu1 Cu2 O10 -104.3(3) . . . .
O11 Cu1 Cu2 O10 175.2(2) . . . .
O5 Cu1 Cu2 O10 -7.5(2) . . . .
O2 N2 C2 C3 -2.5(12) . . . .
O1 N2 C2 C3 -179.8(8) . . . .
O2 N2 C2 C1 176.8(7) . . . .
O1 N2 C2 C1 -0.6(12) . . . .
N1 C1 C2 C3 179.3(8) . . . .
N5 C1 C2 C3 -1.6(11) . . . .
N1 C1 C2 N2 0.1(13) . . . .
N5 C1 C2 N2 179.3(7) . . . .
N2 C2 C3 C4 179.5(7) . . . .
C1 C2 C3 C4 0.3(12) . . . .
N9 Cu3 Cu4 N4 1.2(5) . . . .
O16 Cu3 Cu4 N4 171.2(4) . . . .
O14 Cu3 Cu4 N4 -82.0(4) . . . .
O10 Cu3 Cu4 N4 98.7(4) . . . .
O17 Cu3 Cu4 N4 28.1(4) . . . .
N9 Cu3 Cu4 O16 -170.0(4) . . . .
O14 Cu3 Cu4 O16 106.8(3) . . . .
O10 Cu3 Cu4 O16 -72.5(3) . . . .
O17 Cu3 Cu4 O16 -143.1(3) . . . .
N9 Cu3 Cu4 O15 81.2(4) . . . .
O16 Cu3 Cu4 O15 -108.8(3) . . . .
O14 Cu3 Cu4 O15 -2.0(2) . . . .
O10 Cu3 Cu4 O15 178.7(2) . . . .
O17 Cu3 Cu4 O15 108.1(2) . . . .
N9 Cu3 Cu4 O5 -103.6(4) . . . .
O16 Cu3 Cu4 O5 66.4(3) . . . .
O14 Cu3 Cu4 O5 173.2(2) . . . .
O10 Cu3 Cu4 O5 -6.1(2) . . . .
O17 Cu3 Cu4 O5 -76.7(2) . . . .
N9 Cu3 Cu4 O17 -26.9(4) . . . .
O16 Cu3 Cu4 O17 143.1(3) . . . .
O14 Cu3 Cu4 O17 -110.1(2) . . . .
O10 Cu3 Cu4 O17 70.6(2) . . . .
O16 Cu4 N4 C6 29(2) . . . .
O15 Cu4 N4 C6 176.5(6) . . . .
O5 Cu4 N4 C6 5.8(6) . . . .
O17 Cu4 N4 C6 -86.2(6) . . . .
Cu3 Cu4 N4 C6 -107.8(6) . . . .
C2 C3 C4 C6 -0.4(12) . . . .
C2 C3 C4 N3 180.0(7) . . . .
O3 N3 C4 C3 0.1(12) . . . .
O4 N3 C4 C3 -177.2(7) . . . .
O3 N3 C4 C6 -179.5(8) . . . .
O4 N3 C4 C6 3.2(11) . . . .
O13 Cu1 O5 N5 -173.3(4) . . . .
N1 Cu1 O5 N5 4.9(4) . . . .
O11 Cu1 O5 N5 17(2) . . . .
Cu2 Cu1 O5 N5 -137.6(4) . . . .
O13 Cu1 O5 Cu4 -7.4(4) . . . .
N1 Cu1 O5 Cu4 170.8(5) . . . .
O11 Cu1 O5 Cu4 -176.9(18) . . . .
Cu2 Cu1 O5 Cu4 28.3(4) . . . .
N4 Cu4 O5 N5 -4.4(4) . . . .
O16 Cu4 O5 N5 178.9(4) . . . .
O15 Cu4 O5 N5 -62.2(12) . . . .
O17 Cu4 O5 N5 94.4(4) . . . .
Cu3 Cu4 O5 N5 143.4(4) . . . .
N4 Cu4 O5 Cu1 -170.3(5) . . . .
O16 Cu4 O5 Cu1 13.0(4) . . . .
O15 Cu4 O5 Cu1 131.9(10) . . . .
O17 Cu4 O5 Cu1 -71.5(4) . . . .
Cu3 Cu4 O5 Cu1 -22.5(5) . . . .
N1 C1 N5 C6 -177.3(7) . . . .
C2 C1 N5 C6 3.4(11) . . . .
N1 C1 N5 O5 -1.7(10) . . . .
C2 C1 N5 O5 179.0(6) . . . .
Cu1 O5 N5 C1 -3.2(7) . . . .
Cu4 O5 N5 C1 -173.3(5) . . . .
Cu1 O5 N5 C6 172.9(5) . . . .
Cu4 O5 N5 C6 2.8(7) . . . .
Cu4 N4 C6 N5 -5.8(9) . . . .
Cu4 N4 C6 C4 175.0(7) . . . .
C1 N5 C6 N4 177.2(7) . . . .
O5 N5 C6 N4 1.6(10) . . . .
C1 N5 C6 C4 -3.5(11) . . . .
O5 N5 C6 C4 -179.0(6) . . . .
C3 C4 C6 N4 -179.0(8) . . . .
N3 C4 C6 N4 0.6(13) . . . .
C3 C4 C6 N5 1.8(11) . . . .
N3 C4 C6 N5 -178.6(7) . . . .
O13 Cu2 N6 C7 17(2) . . . .
O12 Cu2 N6 C7 177.2(5) . . . .
O10 Cu2 N6 C7 5.2(5) . . . .
Cu1 Cu2 N6 C7 -110.1(5) . . . .
Cu2 N6 C7 N11 -5.2(7) . . . .
Cu2 N6 C7 C8 177.9(5) . . . .
N6 C7 C8 C9 177.3(7) . . . .
N11 C7 C8 C9 0.4(9) . . . .
N6 C7 C8 N7 -1.9(11) . . . .
N11 C7 C8 N7 -178.7(6) . . . .
O6 N7 C8 C9 8.9(9) . . . .
O7 N7 C8 C9 -170.3(6) . . . .
O6 N7 C8 C7 -172.0(6) . . . .
O7 N7 C8 C7 8.8(9) . . . .
C7 C8 C9 C10 0.9(10) . . . .
N7 C8 C9 C10 -179.9(6) . . . .
C8 C9 C10 N8 179.9(6) . . . .
C8 C9 C10 C12 -1.3(10) . . . .
O8 N8 C10 C9 169.9(6) . . . .
O9 N8 C10 C9 -10.3(9) . . . .
O8 N8 C10 C12 -9.0(9) . . . .
O9 N8 C10 C12 170.8(6) . . . .
O16 Cu3 N9 C12 -34.2(18) . . . .
O14 Cu3 N9 C12 175.3(5) . . . .
O10 Cu3 N9 C12 -8.4(5) . . . .
O17 Cu3 N9 C12 76.4(5) . . . .
Cu4 Cu3 N9 C12 97.0(5) . . . .
O13 Cu2 O10 N11 177.2(3) . . . .
N6 Cu2 O10 N11 -4.0(4) . . . .
O12 Cu2 O10 N11 -56.4(14) . . . .
Cu1 Cu2 O10 N11 143.7(3) . . . .
O13 Cu2 O10 Cu3 13.0(4) . . . .
N6 Cu2 O10 Cu3 -168.1(4) . . . .
O12 Cu2 O10 Cu3 139.4(12) . . . .
Cu1 Cu2 O10 Cu3 -20.4(4) . . . .
N9 Cu3 O10 N11 8.5(3) . . . .
O16 Cu3 O10 N11 -175.1(3) . . . .
O14 Cu3 O10 N11 49(2) . . . .
O17 Cu3 O10 N11 -91.2(3) . . . .
Cu4 Cu3 O10 N11 -137.9(3) . . . .
N9 Cu3 O10 Cu2 172.7(4) . . . .
O16 Cu3 O10 Cu2 -11.0(4) . . . .
O14 Cu3 O10 Cu2 -146(2) . . . .
O17 Cu3 O10 Cu2 72.9(4) . . . .
Cu4 Cu3 O10 Cu2 26.3(4) . . . .
N6 C7 N11 O10 1.4(8) . . . .
C8 C7 N11 O10 178.8(5) . . . .
N6 C7 N11 C12 -179.0(6) . . . .
C8 C7 N11 C12 -1.6(9) . . . .
Cu2 O10 N11 C7 2.5(6) . . . .
Cu3 O10 N11 C7 171.5(4) . . . .
Cu2 O10 N11 C12 -177.1(4) . . . .
Cu3 O10 N11 C12 -8.1(6) . . . .
Cu3 N9 C12 N11 6.1(8) . . . .
Cu3 N9 C12 C10 -172.7(5) . . . .
C7 N11 C12 N9 -177.8(6) . . . .
O10 N11 C12 N9 1.8(8) . . . .
C7 N11 C12 C10 1.3(9) . . . .
O10 N11 C12 C10 -179.1(5) . . . .
C9 C10 C12 N9 179.1(7) . . . .
N8 C10 C12 N9 -2.1(10) . . . .
C9 C10 C12 N11 0.2(8) . . . .
N8 C10 C12 N11 179.0(5) . . . .
O13 Cu1 O11 C13 30.1(6) . . . .
N1 Cu1 O11 C13 -148.2(6) . . . .
O5 Cu1 O11 C13 -160.3(18) . . . .
Cu2 Cu1 O11 C13 -4.9(6) . . . .
Cu1 O11 C13 O12 13.0(11) . . . .
Cu1 O11 C13 C14 -167.5(5) . . . .
O11 C13 O12 Cu2 -15.1(11) . . . .
C14 C13 O12 Cu2 165.4(5) . . . .
O13 Cu2 O12 C13 -26.6(6) . . . .
N6 Cu2 O12 C13 155.3(6) . . . .
O10 Cu2 O12 C13 -153.0(11) . . . .
Cu1 Cu2 O12 C13 7.9(6) . . . .
N1 Cu1 O13 Cu2 95(2) . . . .
O11 Cu1 O13 Cu2 -68.2(3) . . . .
O5 Cu1 O13 Cu2 112.9(2) . . . .
N6 Cu2 O13 Cu1 -133(2) . . . .
O12 Cu2 O13 Cu1 66.6(2) . . . .
O10 Cu2 O13 Cu1 -121.5(2) . . . .
O15 C15 O14 Cu3 14.3(13) . . . .
C16 C15 O14 Cu3 -169.0(6) . . . .
N9 Cu3 O14 C15 -151.3(7) . . . .
O16 Cu3 O14 C15 32.9(7) . . . .
O10 Cu3 O14 C15 168(2) . . . .
O17 Cu3 O14 C15 -51.4(7) . . . .
Cu4 Cu3 O14 C15 -4.6(6) . . . .
O14 C15 O15 Cu4 -17.5(13) . . . .
C16 C15 O15 Cu4 165.8(6) . . . .
N4 Cu4 O15 C15 157.0(7) . . . .
O16 Cu4 O15 C15 -27.4(7) . . . .
O5 Cu4 O15 C15 -146.2(10) . . . .
O17 Cu4 O15 C15 57.3(7) . . . .
Cu3 Cu4 O15 C15 9.5(7) . . . .
N9 Cu3 O16 C18 -92.8(16) . . . .
O14 Cu3 O16 C18 57.8(5) . . . .
O10 Cu3 O16 C18 -118.3(5) . . . .
O17 Cu3 O16 C18 155.6(5) . . . .
Cu4 Cu3 O16 C18 127.9(6) . . . .
N9 Cu3 O16 Cu4 139.3(14) . . . .
O14 Cu3 O16 Cu4 -70.1(2) . . . .
O10 Cu3 O16 Cu4 113.8(2) . . . .
O17 Cu3 O16 Cu4 27.7(2) . . . .
N4 Cu4 O16 C18 88.6(18) . . . .
O15 Cu4 O16 C18 -58.6(6) . . . .
O5 Cu4 O16 C18 111.8(6) . . . .
O17 Cu4 O16 C18 -154.9(6) . . . .
Cu3 Cu4 O16 C18 -127.1(6) . . . .
N4 Cu4 O16 Cu3 -144.3(16) . . . .
O15 Cu4 O16 Cu3 68.5(2) . . . .
O5 Cu4 O16 Cu3 -121.2(2) . . . .
O17 Cu4 O16 Cu3 -27.9(2) . . . .
N4 Cu4 O17 C17 -51.7(5) . . . .
O16 Cu4 O17 C17 135.8(5) . . . .
O15 Cu4 O17 C17 43.5(5) . . . .
O5 Cu4 O17 C17 -132.2(5) . . . .
Cu3 Cu4 O17 C17 113.3(5) . . . .
N4 Cu4 O17 Cu3 -165.0(2) . . . .
O16 Cu4 O17 Cu3 22.46(17) . . . .
O15 Cu4 O17 Cu3 -69.86(18) . . . .
O5 Cu4 O17 Cu3 114.52(16) . . . .
N9 Cu3 O17 C17 45.0(6) . . . .
O16 Cu3 O17 C17 -142.9(5) . . . .
O14 Cu3 O17 C17 -51.8(6) . . . .
O10 Cu3 O17 C17 124.6(5) . . . .
Cu4 Cu3 O17 C17 -120.4(6) . . . .
N9 Cu3 O17 Cu4 165.4(2) . . . .
O16 Cu3 O17 Cu4 -22.54(17) . . . .
O14 Cu3 O17 Cu4 68.6(2) . . . .
O10 Cu3 O17 Cu4 -114.99(18) . . . .
C1B N10 C1A O18 -5.4(14) . . . .
C20 N10 C1A O18 173.0(9) . . . .
C1B N10 C1A C19 176.0(9) . . . .
C20 N10 C1A C19 -5.6(14) . . . .
