#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002824.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_7002824
loop_
_publ_author_name
'Meng, Zhao-Sha'
'Yun, Lei'
'Zhang, Wei-Xiong'
'Hong, Chao-Gang'
'Herchel, Radovan'
'Ou, Yong-Cong'
'Leng, Ji-Dong'
'Peng, Meng-Xia'
'Lin, Zhuo-Jia'
'Tong, Ming-Liang'
_publ_section_title
;
 Reactivity of 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole, structures
 and magnetic properties of polynuclear and polymeric Mn(ii), Cu(ii)
 and Cd(ii) complexes
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10284
_journal_page_last               10295
_journal_paper_doi               10.1039/b914702k
_journal_year                    2009
_chemical_formula_sum            'C48 H41 Cu4 N32 O4.5'
_chemical_formula_weight         1392.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.652(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0271(19)
_cell_length_b                   17.3708(19)
_cell_length_c                   20.388(2)
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.223
_cell_measurement_theta_min      2.345
_cell_volume                     5926.3(11)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17096
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0842P)²+6.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                4214
_reflns_number_total             6147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914702k.txt
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5926.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C48 H41 Cu4 N32 O4.50'
_cod_database_code               7002824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 1.01512(4) 0.06225(3) 0.65139(3) 0.0437(2) Uani 1 1 d . . .
Cu2 Cu 1.13590(4) 0.23098(3) 0.78554(3) 0.0413(2) Uani 1 1 d . . .
N1 N 1.0958(3) 0.0635(2) 0.7356(2) 0.0410(10) Uani 1 1 d . . .
N2 N 1.1411(2) 0.1171(2) 0.7746(2) 0.0407(10) Uani 1 1 d . . .
N3 N 1.1947(3) 0.0011(2) 0.8018(2) 0.0496(11) Uani 1 1 d . . .
N4 N 1.0364(3) -0.0530(2) 0.6646(2) 0.0513(11) Uani 1 1 d . . .
N5 N 1.2405(3) 0.1936(3) 0.8682(2) 0.0555(12) Uani 1 1 d . . .
N6 N 1.0013(2) 0.1759(2) 0.6427(2) 0.0396(10) Uani 1 1 d . . .
N7 N 0.9547(2) 0.2291(2) 0.6657(2) 0.0413(10) Uani 1 1 d . . .
N8 N 1.0213(3) 0.2894(2) 0.5958(2) 0.0492(11) Uani 1 1 d . . .
N9 N 1.1043(3) 0.0980(3) 0.5847(2) 0.0534(12) Uani 1 1 d . . .
N10 N 0.8709(3) 0.3452(3) 0.6915(2) 0.0559(12) Uani 1 1 d . . .
N11 N 0.9203(3) 0.0396(3) 0.5862(3) 0.0638(14) Uani 1 1 d . . .
N12 N 0.8919(4) 0.0823(3) 0.5440(3) 0.0780(18) Uani 1 1 d . . .
N13 N 0.8610(6) 0.1212(4) 0.5012(4) 0.134(3) Uani 1 1 d U . .
N14 N 1.1967(3) 0.2553(3) 0.7149(2) 0.0504(11) Uani 1 1 d . . .
N15 N 1.2446(3) 0.2111(3) 0.7021(3) 0.0586(13) Uani 1 1 d . . .
N16 N 1.2921(4) 0.1700(4) 0.6883(4) 0.097(2) Uani 1 1 d . . .
C1 C 0.9990(4) -0.1099(3) 0.6270(4) 0.075(2) Uani 1 1 d . . .
H1 H 0.9588 -0.0978 0.5910 0.090 Uiso 1 1 calc R . .
C2 C 1.0187(5) -0.1862(4) 0.6405(4) 0.087(2) Uani 1 1 d . . .
H2 H 0.9922 -0.2248 0.6135 0.104 Uiso 1 1 calc R . .
C3 C 1.0764(5) -0.2047(4) 0.6930(4) 0.085(2) Uani 1 1 d . . .
H3 H 1.0898 -0.2559 0.7023 0.102 Uiso 1 1 calc R . .
C4 C 1.1155(4) -0.1466(3) 0.7330(3) 0.0638(17) Uani 1 1 d . . .
H4 H 1.1551 -0.1578 0.7696 0.077 Uiso 1 1 calc R . .
C5 C 1.0935(3) -0.0714(3) 0.7166(3) 0.0466(13) Uani 1 1 d . . .
C6 C 1.1303(3) -0.0040(3) 0.7534(3) 0.0434(12) Uani 1 1 d . . .
C7 C 1.1983(3) 0.0771(3) 0.8134(3) 0.0458(13) Uani 1 1 d . . .
C8 C 1.2562(4) 0.1177(3) 0.8633(3) 0.0594(16) Uani 1 1 d . . .
C9 C 1.3212(5) 0.0830(4) 0.9013(4) 0.106(3) Uani 1 1 d . . .
H9 H 1.3315 0.0311 0.8955 0.127 Uiso 1 1 calc R . .
C10 C 1.3707(6) 0.1255(5) 0.9480(5) 0.134(4) Uani 1 1 d . . .
H10 H 1.4151 0.1028 0.9744 0.160 Uiso 1 1 calc R . .
C11 C 1.3542(6) 0.2027(5) 0.9557(4) 0.113(3) Uani 1 1 d . . .
H11 H 1.3861 0.2323 0.9882 0.136 Uiso 1 1 calc R . .
C12 C 1.2895(4) 0.2343(4) 0.9139(3) 0.0725(19) Uani 1 1 d . . .
H12 H 1.2795 0.2866 0.9178 0.087 Uiso 1 1 calc R . .
C13 C 1.1555(4) 0.0562(4) 0.5572(3) 0.0676(18) Uani 1 1 d . . .
H13 H 1.1615 0.0044 0.5683 0.081 Uiso 1 1 calc R . .
C14 C 1.1996(4) 0.0863(5) 0.5134(4) 0.083(2) Uani 1 1 d . . .
H14 H 1.2355 0.0557 0.4959 0.100 Uiso 1 1 calc R . .
C15 C 1.1897(4) 0.1635(4) 0.4957(4) 0.077(2) Uani 1 1 d . . .
H15 H 1.2178 0.1850 0.4652 0.092 Uiso 1 1 calc R . .
C16 C 1.1380(4) 0.2070(4) 0.5239(3) 0.0628(16) Uani 1 1 d . . .
H16 H 1.1307 0.2589 0.5133 0.075 Uiso 1 1 calc R . .
C17 C 1.0966(3) 0.1729(3) 0.5684(3) 0.0464(13) Uani 1 1 d . . .
C18 C 1.0398(3) 0.2135(3) 0.6016(3) 0.0416(12) Uani 1 1 d . . .
C19 C 0.9680(3) 0.2952(3) 0.6363(3) 0.0456(12) Uani 1 1 d . . .
C20 C 0.9237(4) 0.3621(3) 0.6520(3) 0.0631(17) Uani 1 1 d . . .
C21 C 0.9336(6) 0.4350(4) 0.6292(5) 0.103(3) Uani 1 1 d U . .
H21 H 0.9712 0.4451 0.6026 0.124 Uiso 1 1 calc R . .
C22 C 0.8854(7) 0.4936(5) 0.6469(6) 0.129(3) Uani 1 1 d U . .
H22 H 0.8899 0.5436 0.6316 0.154 Uiso 1 1 calc R . .
C23 C 0.8316(6) 0.4768(5) 0.6872(5) 0.120(3) Uani 1 1 d U . .
H23 H 0.7999 0.5153 0.7005 0.143 Uiso 1 1 calc R . .
C24 C 0.8253(5) 0.4021(4) 0.7076(4) 0.082(2) Uani 1 1 d U . .
H24 H 0.7875 0.3906 0.7338 0.099 Uiso 1 1 calc R . .
O1W O 1.2975(4) -0.1137(3) 0.8821(3) 0.116(2) Uani 1 1 d . . .
H1WA H 1.2685 -0.0780 0.8619 0.140 Uiso 1 1 d RD . .
H1WB H 1.3001 -0.1511 0.8558 0.140 Uiso 1 1 d RD . .
O2W O 1.0785(5) 0.4193(5) 0.5104(4) 0.167(3) Uani 1 1 d . . .
H2WA H 1.0421 0.3881 0.5166 0.201 Uiso 1 1 d RD . .
H2WB H 1.1207 0.4149 0.5398 0.201 Uiso 1 1 d RD . .
O3W O 1.0780(19) 0.3385(18) 0.3994(16) 0.150(11) Uiso 0.25 1 d P . .
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
N11 Cu1 N1 162.0(2) . . ?
N11 Cu1 N6 94.05(18) . . ?
N1 Cu1 N6 96.70(16) . . ?
N11 Cu1 N4 89.8(2) . . ?
N1 Cu1 N4 79.64(17) . . ?
N6 Cu1 N4 176.14(18) . . ?
N11 Cu1 N9 102.0(2) . . ?
N1 Cu1 N9 94.61(17) . . ?
N6 Cu1 N9 76.15(17) . . ?
N4 Cu1 N9 102.80(18) . . ?
N14 Cu2 N7 158.85(19) . 2_756 ?
N14 Cu2 N2 95.19(18) . . ?
N7 Cu2 N2 95.44(16) 2_756 . ?
N14 Cu2 N10 91.08(19) . 2_756 ?
N7 Cu2 N10 79.58(17) 2_756 2_756 ?
N2 Cu2 N10 173.04(18) . 2_756 ?
N14 Cu2 N5 98.97(19) . . ?
N7 Cu2 N5 101.32(17) 2_756 . ?
N2 Cu2 N5 76.00(16) . . ?
N10 Cu2 N5 100.07(19) 2_756 . ?
C6 N1 N2 105.5(4) . . ?
C6 N1 Cu1 115.1(3) . . ?
N2 N1 Cu1 137.3(3) . . ?
C7 N2 N1 105.3(4) . . ?
C7 N2 Cu2 119.6(3) . . ?
N1 N2 Cu2 135.1(3) . . ?
C6 N3 C7 101.5(4) . . ?
C1 N4 C5 118.5(5) . . ?
C1 N4 Cu1 126.5(4) . . ?
C5 N4 Cu1 115.1(3) . . ?
C12 N5 C8 117.6(5) . . ?
C12 N5 Cu2 131.3(4) . . ?
C8 N5 Cu2 110.8(4) . . ?
C18 N6 N7 105.7(4) . . ?
C18 N6 Cu1 118.7(3) . . ?
N7 N6 Cu1 135.4(3) . . ?
C19 N7 N6 105.9(4) . . ?
C19 N7 Cu2 115.0(3) . 2_756 ?
N6 N7 Cu2 137.9(3) . 2_756 ?
C19 N8 C18 101.2(4) . . ?
C13 N9 C17 117.6(5) . . ?
C13 N9 Cu1 130.9(4) . . ?
C17 N9 Cu1 111.2(4) . . ?
C24 N10 C20 118.0(5) . . ?
C24 N10 Cu2 127.0(4) . 2_756 ?
C20 N10 Cu2 114.9(4) . 2_756 ?
N12 N11 Cu1 123.7(5) . . ?
N13 N12 N11 176.3(8) . . ?
N15 N14 Cu2 119.9(4) . . ?
N16 N15 N14 177.7(7) . . ?
N4 C1 C2 121.5(6) . . ?
N4 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N4 C5 C4 122.8(5) . . ?
N4 C5 C6 113.2(4) . . ?
C4 C5 C6 124.0(5) . . ?
N1 C6 N3 113.9(5) . . ?
N1 C6 C5 116.0(5) . . ?
N3 C6 C5 130.1(5) . . ?
N2 C7 N3 113.8(5) . . ?
N2 C7 C8 119.1(5) . . ?
N3 C7 C8 127.0(5) . . ?
N5 C8 C9 122.4(6) . . ?
N5 C8 C7 114.0(5) . . ?
C9 C8 C7 123.6(6) . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N5 C12 C11 123.1(7) . . ?
N5 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N9 C13 C14 123.0(7) . . ?
N9 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N9 C17 C16 122.7(5) . . ?
N9 C17 C18 113.3(5) . . ?
C16 C17 C18 124.0(5) . . ?
N6 C18 N8 113.5(4) . . ?
N6 C18 C17 120.1(5) . . ?
N8 C18 C17 126.4(5) . . ?
N7 C19 N8 113.7(4) . . ?
N7 C19 C20 116.9(5) . . ?
N8 C19 C20 129.4(5) . . ?
N10 C20 C21 122.8(6) . . ?
N10 C20 C19 112.9(5) . . ?
C21 C20 C19 124.3(6) . . ?
C20 C21 C22 118.2(7) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 118.8(8) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N10 C24 C23 123.0(7) . . ?
N10 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
H1WA O1W H1WB 110.2 . . ?
H2WA O2W H2WB 112.5 . . ?
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 N11 1.932(5) . ?
Cu1 N1 1.990(4) . ?
Cu1 N6 1.991(4) . ?
Cu1 N4 2.043(4) . ?
Cu1 N9 2.303(5) . ?
Cu2 N14 1.968(5) . ?
Cu2 N7 1.984(4) 2_756 ?
Cu2 N2 1.995(4) . ?
Cu2 N10 2.046(4) 2_756 ?
Cu2 N5 2.308(5) . ?
N1 C6 1.332(6) . ?
N1 N2 1.366(5) . ?
N2 C7 1.331(6) . ?
N3 C6 1.335(7) . ?
N3 C7 1.341(6) . ?
N4 C1 1.338(7) . ?
N4 C5 1.338(7) . ?
N5 C12 1.334(7) . ?
N5 C8 1.352(7) . ?
N6 C18 1.329(6) . ?
N6 N7 1.357(5) . ?
N7 C19 1.334(6) . ?
N7 Cu2 1.984(4) 2_756 ?
N8 C19 1.339(7) . ?
N8 C18 1.356(6) . ?
N9 C13 1.334(7) . ?
N9 C17 1.344(7) . ?
N10 C24 1.335(7) . ?
N10 C20 1.347(8) . ?
N10 Cu2 2.046(4) 2_756 ?
N11 N12 1.171(7) . ?
N12 N13 1.150(8) . ?
N14 N15 1.185(7) . ?
N15 N16 1.151(7) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.351(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.467(7) . ?
C7 C8 1.460(8) . ?
C8 C9 1.369(9) . ?
C9 C10 1.366(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.461(7) . ?
C19 C20 1.451(7) . ?
C20 C21 1.370(9) . ?
C21 C22 1.397(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
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
O1W H1WA N3 0.85 2.10 2.942(7) 172.9 .
O1W H1WB N14 0.85 2.18 3.029(7) 177.6 4_746
O2W H2WA N8 0.85 2.43 3.114(9) 138.5 .
O2W H2WB O1W 0.85 1.97 2.807(10) 165.9 4_756
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
N11 Cu1 N1 C6 63.5(8) . . . . ?
N6 Cu1 N1 C6 -170.3(4) . . . . ?
N4 Cu1 N1 C6 8.5(4) . . . . ?
N9 Cu1 N1 C6 -93.7(4) . . . . ?
N11 Cu1 N1 N2 -135.6(6) . . . . ?
N6 Cu1 N1 N2 -9.4(5) . . . . ?
N4 Cu1 N1 N2 169.4(5) . . . . ?
N9 Cu1 N1 N2 67.2(5) . . . . ?
C6 N1 N2 C7 -1.1(5) . . . . ?
Cu1 N1 N2 C7 -163.2(4) . . . . ?
C6 N1 N2 Cu2 -178.5(4) . . . . ?
Cu1 N1 N2 Cu2 19.4(8) . . . . ?
N14 Cu2 N2 C7 95.1(4) . . . . ?
N7 Cu2 N2 C7 -103.2(4) 2_756 . . . ?
N10 Cu2 N2 C7 -59.1(17) 2_756 . . . ?
N5 Cu2 N2 C7 -2.8(4) . . . . ?
N14 Cu2 N2 N1 -87.7(5) . . . . ?
N7 Cu2 N2 N1 74.0(5) 2_756 . . . ?
N10 Cu2 N2 N1 118.0(15) 2_756 . . . ?
N5 Cu2 N2 N1 174.3(5) . . . . ?
N11 Cu1 N4 C1 10.4(6) . . . . ?
N1 Cu1 N4 C1 175.7(6) . . . . ?
N6 Cu1 N4 C1 -166(3) . . . . ?
N9 Cu1 N4 C1 -91.9(6) . . . . ?
N11 Cu1 N4 C5 -169.3(4) . . . . ?
N1 Cu1 N4 C5 -4.0(4) . . . . ?
N6 Cu1 N4 C5 15(3) . . . . ?
N9 Cu1 N4 C5 88.4(4) . . . . ?
N14 Cu2 N5 C12 86.1(6) . . . . ?
N7 Cu2 N5 C12 -87.9(6) 2_756 . . . ?
N2 Cu2 N5 C12 179.2(6) . . . . ?
N10 Cu2 N5 C12 -6.7(6) 2_756 . . . ?
N14 Cu2 N5 C8 -87.6(4) . . . . ?
N7 Cu2 N5 C8 98.4(4) 2_756 . . . ?
N2 Cu2 N5 C8 5.6(4) . . . . ?
N10 Cu2 N5 C8 179.7(4) 2_756 . . . ?
N11 Cu1 N6 C18 -95.2(4) . . . . ?
N1 Cu1 N6 C18 99.3(4) . . . . ?
N4 Cu1 N6 C18 81(3) . . . . ?
N9 Cu1 N6 C18 6.1(4) . . . . ?
N11 Cu1 N6 N7 78.3(5) . . . . ?
N1 Cu1 N6 N7 -87.2(5) . . . . ?
N4 Cu1 N6 N7 -106(3) . . . . ?
N9 Cu1 N6 N7 179.7(5) . . . . ?
C18 N6 N7 C19 0.5(5) . . . . ?
Cu1 N6 N7 C19 -173.7(4) . . . . ?
C18 N6 N7 Cu2 166.7(4) . . . 2_756 ?
Cu1 N6 N7 Cu2 -7.4(8) . . . 2_756 ?
N11 Cu1 N9 C13 -89.4(6) . . . . ?
N1 Cu1 N9 C13 83.5(5) . . . . ?
N6 Cu1 N9 C13 179.3(6) . . . . ?
N4 Cu1 N9 C13 3.1(6) . . . . ?
N11 Cu1 N9 C17 85.0(4) . . . . ?
N1 Cu1 N9 C17 -102.0(4) . . . . ?
N6 Cu1 N9 C17 -6.3(3) . . . . ?
N4 Cu1 N9 C17 177.6(4) . . . . ?
N1 Cu1 N11 N12 150.5(6) . . . . ?
N6 Cu1 N11 N12 23.9(6) . . . . ?
N4 Cu1 N11 N12 -155.8(6) . . . . ?
N9 Cu1 N11 N12 -52.8(6) . . . . ?
Cu1 N11 N12 N13 176(100) . . . . ?
N7 Cu2 N14 N15 -148.3(5) 2_756 . . . ?
N2 Cu2 N14 N15 -28.4(5) . . . . ?
N10 Cu2 N14 N15 148.6(5) 2_756 . . . ?
N5 Cu2 N14 N15 48.3(5) . . . . ?
Cu2 N14 N15 N16 -172(19) . . . . ?
C5 N4 C1 C2 -0.6(11) . . . . ?
Cu1 N4 C1 C2 179.7(6) . . . . ?
N4 C1 C2 C3 0.6(13) . . . . ?
C1 C2 C3 C4 0.0(13) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C1 N4 C5 C4 0.0(9) . . . . ?
Cu1 N4 C5 C4 179.8(5) . . . . ?
C1 N4 C5 C6 179.5(5) . . . . ?
Cu1 N4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 N4 0.5(10) . . . . ?
C3 C4 C5 C6 -178.9(6) . . . . ?
N2 N1 C6 N3 0.6(6) . . . . ?
Cu1 N1 C6 N3 167.3(3) . . . . ?
N2 N1 C6 C5 -178.2(4) . . . . ?
Cu1 N1 C6 C5 -11.5(6) . . . . ?
C7 N3 C6 N1 0.1(6) . . . . ?
C7 N3 C6 C5 178.8(6) . . . . ?
N4 C5 C6 N1 8.0(7) . . . . ?
C4 C5 C6 N1 -172.5(5) . . . . ?
N4 C5 C6 N3 -170.6(5) . . . . ?
C4 C5 C6 N3 8.9(10) . . . . ?
N1 N2 C7 N3 1.2(6) . . . . ?
Cu2 N2 C7 N3 179.2(3) . . . . ?
N1 N2 C7 C8 -178.0(5) . . . . ?
Cu2 N2 C7 C8 -0.1(7) . . . . ?
C6 N3 C7 N2 -0.9(6) . . . . ?
C6 N3 C7 C8 178.4(6) . . . . ?
C12 N5 C8 C9 -2.4(11) . . . . ?
Cu2 N5 C8 C9 172.2(7) . . . . ?
C12 N5 C8 C7 178.3(6) . . . . ?
Cu2 N5 C8 C7 -7.1(7) . . . . ?
N2 C7 C8 N5 5.4(8) . . . . ?
N3 C7 C8 N5 -173.8(6) . . . . ?
N2 C7 C8 C9 -173.9(7) . . . . ?
N3 C7 C8 C9 7.0(11) . . . . ?
N5 C8 C9 C10 2.7(14) . . . . ?
C7 C8 C9 C10 -178.1(9) . . . . ?
C8 C9 C10 C11 -0.2(17) . . . . ?
C9 C10 C11 C12 -2.2(17) . . . . ?
C8 N5 C12 C11 -0.2(11) . . . . ?
Cu2 N5 C12 C11 -173.5(7) . . . . ?
C10 C11 C12 N5 2.5(15) . . . . ?
C17 N9 C13 C14 -0.3(9) . . . . ?
Cu1 N9 C13 C14 173.9(5) . . . . ?
N9 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 1.7(11) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C13 N9 C17 C16 1.3(8) . . . . ?
Cu1 N9 C17 C16 -174.0(4) . . . . ?
C13 N9 C17 C18 -179.4(5) . . . . ?
Cu1 N9 C17 C18 5.3(5) . . . . ?
C15 C16 C17 N9 -0.8(9) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
N7 N6 C18 N8 0.0(6) . . . . ?
Cu1 N6 C18 N8 175.3(3) . . . . ?
N7 N6 C18 C17 179.1(4) . . . . ?
Cu1 N6 C18 C17 -5.6(6) . . . . ?
C19 N8 C18 N6 -0.4(6) . . . . ?
C19 N8 C18 C17 -179.5(5) . . . . ?
N9 C17 C18 N6 -0.6(7) . . . . ?
C16 C17 C18 N6 178.7(5) . . . . ?
N9 C17 C18 N8 178.5(5) . . . . ?
C16 C17 C18 N8 -2.3(9) . . . . ?
N6 N7 C19 N8 -0.8(6) . . . . ?
Cu2 N7 C19 N8 -170.6(4) 2_756 . . . ?
N6 N7 C19 C20 179.0(5) . . . . ?
Cu2 N7 C19 C20 9.2(6) 2_756 . . . ?
C18 N8 C19 N7 0.7(6) . . . . ?
C18 N8 C19 C20 -179.1(6) . . . . ?
C24 N10 C20 C21 1.6(11) . . . . ?
Cu2 N10 C20 C21 177.0(7) 2_756 . . . ?
C24 N10 C20 C19 -178.2(6) . . . . ?
Cu2 N10 C20 C19 -2.8(7) 2_756 . . . ?
N7 C19 C20 N10 -4.1(8) . . . . ?
N8 C19 C20 N10 175.7(6) . . . . ?
N7 C19 C20 C21 176.1(7) . . . . ?
N8 C19 C20 C21 -4.1(12) . . . . ?
N10 C20 C21 C22 -1.2(14) . . . . ?
C19 C20 C21 C22 178.5(9) . . . . ?
C20 C21 C22 C23 1.2(17) . . . . ?
C21 C22 C23 C24 -1.5(17) . . . . ?
C20 N10 C24 C23 -1.9(12) . . . . ?
Cu2 N10 C24 C23 -176.7(7) 2_756 . . . ?
C22 C23 C24 N10 2.0(16) . . . . ?
