#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002825.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_7002825
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            'C57 H44 Cl2 Cu4 N20 O10'
_chemical_formula_weight         1494.18
_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                 119.860(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.056(2)
_cell_length_b                   26.260(3)
_cell_length_c                   13.8908(14)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.534
_cell_measurement_theta_min      2.360
_cell_volume                     6028.3(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18109
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0801
_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)+(0.0731P)²+2.8792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4588
_reflns_number_total             6402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914702k.txt
_cod_data_source_block           complex5
_cod_original_cell_volume        6028.1(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002825
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 0.07438(4) 0.12325(2) -0.11049(6) 0.0330(2) Uani 1 1 d . . .
Cu2 Cu 0.16333(4) 0.14706(3) -0.33539(6) 0.0393(2) Uani 1 1 d . . .
Cl1 Cl 0.09720(11) 0.16871(6) -0.51629(14) 0.0585(5) Uani 1 1 d . . .
N1 N 0.1689(3) 0.15642(16) -0.1052(4) 0.0355(11) Uani 1 1 d . . .
N2 N 0.1927(3) 0.16643(16) -0.1803(4) 0.0362(11) Uani 1 1 d . . .
N3 N 0.2897(3) 0.19459(18) -0.0139(4) 0.0457(12) Uani 1 1 d . . .
N4 N 0.1497(3) 0.14605(18) 0.0708(4) 0.0464(12) Uani 1 1 d . . .
N5 N 0.2617(3) 0.19196(18) -0.2935(4) 0.0448(12) Uani 1 1 d . . .
N6 N -0.0157(2) 0.08171(15) -0.1267(3) 0.0299(10) Uani 1 1 d . . .
N7 N -0.0938(2) 0.08803(15) -0.1519(3) 0.0310(10) Uani 1 1 d . . .
N8 N -0.0698(3) 0.00393(15) -0.1457(3) 0.0322(10) Uani 1 1 d . . .
N9 N 0.1252(3) 0.05156(16) -0.0906(4) 0.0335(10) Uani 1 1 d . . .
N10 N -0.2492(3) 0.07661(17) -0.2064(4) 0.0404(11) Uani 1 1 d . . .
O1 O 0.0101(2) 0.18672(14) -0.1639(4) 0.0508(11) Uani 1 1 d . . .
O2 O 0.0302(4) 0.3456(2) -0.4824(6) 0.100(2) Uani 1 1 d . . .
H2O H 0.0367 0.3644 -0.5271 0.120 Uiso 0.50 1 d PR . .
O3 O 0.0113(4) 0.42027(19) -0.4236(5) 0.109(2) Uani 1 1 d . . .
O1W O 0.0569(4) 0.39048(19) -0.6315(5) 0.096(2) Uani 1 1 d . . .
H1WA H 0.0618 0.4222 -0.6178 0.115 Uiso 1 1 d RD . .
H1WB H 0.0454 0.3749 -0.5875 0.115 Uiso 0.50 1 d PRD . .
H1WC H 0.0181 0.3881 -0.6980 0.115 Uiso 0.50 1 d PRD . .
O2W O 0.0737(4) 0.4852(3) -0.5372(6) 0.126(2) Uani 1 1 d . . .
H2WA H 0.0452 0.5107 -0.5727 0.151 Uiso 1 1 d RD . .
H2WB H 0.0532 0.4703 -0.5026 0.151 Uiso 1 1 d RD . .
C1 C 0.2282(3) 0.1738(2) -0.0074(5) 0.0371(13) Uani 1 1 d . . .
C2 C 0.2643(3) 0.1893(2) -0.1232(5) 0.0406(14) Uani 1 1 d . . .
C3 C 0.2200(4) 0.1674(2) 0.0911(5) 0.0444(15) Uani 1 1 d . . .
C4 C 0.2793(4) 0.1815(3) 0.1955(5) 0.0589(18) Uani 1 1 d . . .
H4 H 0.3270 0.1964 0.2066 0.071 Uiso 1 1 calc R . .
C5 C 0.2666(5) 0.1732(3) 0.2826(6) 0.074(2) Uani 1 1 d . . .
H5 H 0.3065 0.1814 0.3545 0.089 Uiso 1 1 calc R . .
C6 C 0.1944(6) 0.1527(3) 0.2630(6) 0.073(2) Uani 1 1 d . . .
H6 H 0.1843 0.1480 0.3214 0.088 Uiso 1 1 calc R . .
C7 C 0.1369(5) 0.1392(2) 0.1565(6) 0.0581(18) Uani 1 1 d . . .
H7 H 0.0883 0.1250 0.1438 0.070 Uiso 1 1 calc R . .
C8 C 0.3045(3) 0.2043(2) -0.1852(5) 0.0418(14) Uani 1 1 d . . .
C9 C 0.3782(4) 0.2285(2) -0.1405(6) 0.0539(17) Uani 1 1 d . . .
H9 H 0.4068 0.2367 -0.0654 0.065 Uiso 1 1 calc R . .
C10 C 0.4088(4) 0.2404(3) -0.2086(7) 0.067(2) Uani 1 1 d . . .
H10 H 0.4581 0.2572 -0.1802 0.080 Uiso 1 1 calc R . .
C11 C 0.3673(4) 0.2274(3) -0.3171(8) 0.067(2) Uani 1 1 d . . .
H11 H 0.3884 0.2343 -0.3634 0.080 Uiso 1 1 calc R . .
C12 C 0.2925(4) 0.2038(2) -0.3584(6) 0.0593(18) Uani 1 1 d . . .
H12 H 0.2631 0.1959 -0.4336 0.071 Uiso 1 1 calc R . .
C13 C -0.0046(3) 0.03105(18) -0.1245(4) 0.0277(11) Uani 1 1 d . . .
C14 C -0.1233(3) 0.0410(2) -0.1623(4) 0.0317(12) Uani 1 1 d . . .
C15 C 0.0744(3) 0.01325(19) -0.1010(4) 0.0311(12) Uani 1 1 d . . .
C16 C 0.0974(3) -0.0371(2) -0.0886(4) 0.0386(13) Uani 1 1 d . . .
H16 H 0.0611 -0.0629 -0.0973 0.046 Uiso 1 1 calc R . .
C17 C 0.1760(4) -0.0486(2) -0.0627(5) 0.0460(15) Uani 1 1 d . . .
H17 H 0.1935 -0.0822 -0.0525 0.055 Uiso 1 1 calc R . .
C18 C 0.2272(4) -0.0103(2) -0.0525(5) 0.0472(16) Uani 1 1 d . . .
H18 H 0.2799 -0.0174 -0.0359 0.057 Uiso 1 1 calc R . .
C19 C 0.2001(3) 0.0392(2) -0.0670(5) 0.0423(14) Uani 1 1 d . . .
H19 H 0.2355 0.0652 -0.0601 0.051 Uiso 1 1 calc R . .
C20 C -0.2082(3) 0.0334(2) -0.1933(4) 0.0333(12) Uani 1 1 d . . .
C21 C -0.2425(3) -0.0142(2) -0.2084(5) 0.0449(15) Uani 1 1 d . . .
H21 H -0.2119 -0.0434 -0.1978 0.054 Uiso 1 1 calc R . .
C22 C -0.3229(4) -0.0177(3) -0.2395(6) 0.0575(18) Uani 1 1 d . . .
H22 H -0.3475 -0.0494 -0.2498 0.069 Uiso 1 1 calc R . .
C23 C -0.3663(4) 0.0257(3) -0.2549(6) 0.0614(19) Uani 1 1 d . . .
H23 H -0.4210 0.0242 -0.2768 0.074 Uiso 1 1 calc R . .
C24 C -0.3277(4) 0.0718(3) -0.2374(6) 0.0557(17) Uani 1 1 d . . .
H24 H -0.3576 0.1013 -0.2476 0.067 Uiso 1 1 calc R . .
C25 C 0.0000 0.2655(3) -0.2500 0.044(2) Uani 1 2 d S . .
C26 C 0.0073(4) 0.2918(2) -0.3307(5) 0.0532(17) Uani 1 1 d . . .
H26 H 0.0124 0.2742 -0.3850 0.064 Uiso 1 1 calc R . .
C27 C 0.0070(4) 0.3446(2) -0.3306(6) 0.064(2) Uani 1 1 d . . .
C28 C 0.0000 0.3703(3) -0.2500 0.070(3) Uani 1 2 d S . .
H28 H 0.0000 0.4057 -0.2500 0.085 Uiso 1 2 calc SR . .
C29 C 0.0000 0.2079(3) -0.2500 0.0378(19) Uani 1 2 d S . .
C30 C 0.0160(5) 0.3732(3) -0.4203(8) 0.082(3) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu1 N1 171.16(18) . . ?
N6 Cu1 O1 94.74(17) . . ?
N1 Cu1 O1 91.46(18) . . ?
N6 Cu1 N9 80.42(16) . . ?
N1 Cu1 N9 92.20(17) . . ?
O1 Cu1 N9 167.25(18) . . ?
N6 Cu1 N4 108.05(18) . . ?
N1 Cu1 N4 77.32(18) . . ?
O1 Cu1 N4 97.20(18) . . ?
N9 Cu1 N4 95.52(17) . . ?
N7 Cu2 N2 96.33(17) 2_554 . ?
N7 Cu2 N5 162.39(19) 2_554 . ?
N2 Cu2 N5 79.71(19) . . ?
N7 Cu2 Cl1 96.89(13) 2_554 . ?
N2 Cu2 Cl1 146.85(14) . . ?
N5 Cu2 Cl1 95.55(15) . . ?
N7 Cu2 N10 76.04(16) 2_554 2_554 ?
N2 Cu2 N10 98.48(18) . 2_554 ?
N5 Cu2 N10 87.51(18) . 2_554 ?
Cl1 Cu2 N10 114.18(13) . 2_554 ?
C1 N1 N2 106.2(4) . . ?
C1 N1 Cu1 118.8(4) . . ?
N2 N1 Cu1 135.0(4) . . ?
C2 N2 N1 105.4(5) . . ?
C2 N2 Cu2 114.2(4) . . ?
N1 N2 Cu2 139.3(3) . . ?
C1 N3 C2 101.4(5) . . ?
C7 N4 C3 118.2(6) . . ?
C7 N4 Cu1 130.9(5) . . ?
C3 N4 Cu1 110.8(4) . . ?
C12 N5 C8 118.3(5) . . ?
C12 N5 Cu2 126.3(5) . . ?
C8 N5 Cu2 114.7(4) . . ?
C13 N6 N7 105.4(4) . . ?
C13 N6 Cu1 115.5(3) . . ?
N7 N6 Cu1 138.6(3) . . ?
C14 N7 N6 105.2(4) . . ?
C14 N7 Cu2 119.1(3) . 2_554 ?
N6 N7 Cu2 135.5(3) . 2_554 ?
C13 N8 C14 101.3(4) . . ?
C19 N9 C15 117.7(5) . . ?
C19 N9 Cu1 128.7(4) . . ?
C15 N9 Cu1 113.5(3) . . ?
C20 N10 C24 116.6(5) . . ?
C20 N10 Cu2 110.3(3) . 2_554 ?
C24 N10 Cu2 133.1(4) . 2_554 ?
C29 O1 Cu1 120.5(4) . . ?
C30 O2 H2O 109.1 . . ?
H1WA O1W H1WB 110.5 . . ?
H1WA O1W H1WC 104.6 . . ?
H1WB O1W H1WC 110.5 . . ?
H2WA O2W H2WB 110.4 . . ?
N3 C1 N1 113.2(5) . . ?
N3 C1 C3 128.0(5) . . ?
N1 C1 C3 118.7(5) . . ?
N2 C2 N3 113.8(5) . . ?
N2 C2 C8 116.9(5) . . ?
N3 C2 C8 129.3(5) . . ?
N4 C3 C4 122.8(6) . . ?
N4 C3 C1 114.3(5) . . ?
C4 C3 C1 122.9(6) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 119.7(7) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N4 C7 C6 121.3(7) . . ?
N4 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N5 C8 C9 122.0(6) . . ?
N5 C8 C2 112.9(5) . . ?
C9 C8 C2 125.1(6) . . ?
C10 C9 C8 118.9(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.0(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N5 C12 C11 122.0(7) . . ?
N5 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N8 C13 N6 113.9(4) . . ?
N8 C13 C15 128.9(4) . . ?
N6 C13 C15 117.2(4) . . ?
N7 C14 N8 114.2(5) . . ?
N7 C14 C20 120.1(5) . . ?
N8 C14 C20 125.7(5) . . ?
N9 C15 C16 122.3(5) . . ?
N9 C15 C13 113.1(4) . . ?
C16 C15 C13 124.6(5) . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N9 C19 C18 122.9(6) . . ?
N9 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N10 C20 C21 123.2(5) . . ?
N10 C20 C14 114.2(5) . . ?
C21 C20 C14 122.7(5) . . ?
C22 C21 C20 118.8(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 118.7(6) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N10 C24 C23 123.6(6) . . ?
N10 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C26 C25 C26 119.9(8) 2_554 . ?
C26 C25 C29 120.0(4) 2_554 . ?
C26 C25 C29 120.0(4) . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.7(8) . . ?
C28 C27 C30 121.2(6) . . ?
C26 C27 C30 119.0(8) . . ?
C27 C28 C27 121.0(9) . 2_554 ?
C27 C28 H28 119.5 . . ?
C27 C28 H28 119.5 2_554 . ?
O1 C29 O1 126.8(8) . 2_554 ?
O1 C29 C25 116.6(4) . . ?
O1 C29 C25 116.6(4) 2_554 . ?
O3 C30 O2 125.9(10) . . ?
O3 C30 C27 118.9(10) . . ?
O2 C30 C27 115.2(7) . . ?
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 N6 1.950(4) . ?
Cu1 N1 1.970(4) . ?
Cu1 O1 1.981(4) . ?
Cu1 N9 2.072(4) . ?
Cu1 N4 2.272(5) . ?
Cu2 N7 1.989(4) 2_554 ?
Cu2 N2 2.003(5) . ?
Cu2 N5 2.039(5) . ?
Cu2 Cl1 2.2522(18) . ?
Cu2 N10 2.343(5) 2_554 ?
N1 C1 1.342(7) . ?
N1 N2 1.354(6) . ?
N2 C2 1.333(6) . ?
N3 C1 1.337(7) . ?
N3 C2 1.351(7) . ?
N4 C7 1.341(8) . ?
N4 C3 1.346(8) . ?
N5 C12 1.335(8) . ?
N5 C8 1.346(7) . ?
N6 C13 1.345(6) . ?
N6 N7 1.358(5) . ?
N7 C14 1.335(6) . ?
N7 Cu2 1.989(4) 2_554 ?
N8 C13 1.332(6) . ?
N8 C14 1.342(6) . ?
N9 C19 1.335(7) . ?
N9 C15 1.354(6) . ?
N10 C20 1.338(7) . ?
N10 C24 1.340(7) . ?
N10 Cu2 2.343(5) 2_554 ?
O1 C29 1.244(5) . ?
O2 C30 1.255(11) . ?
O2 H2O 0.8501 . ?
O3 C30 1.239(9) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O1W H1WC 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
C1 C3 1.461(8) . ?
C2 C8 1.463(8) . ?
C3 C4 1.373(8) . ?
C4 C5 1.363(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.377(8) . ?
C9 C10 1.371(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.350(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.450(7) . ?
C14 C20 1.465(7) . ?
C15 C16 1.377(7) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.377(7) . ?
C21 C22 1.372(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) 2_554 ?
C25 C26 1.383(7) . ?
C25 C29 1.511(11) . ?
C26 C27 1.386(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(8) . ?
C27 C30 1.536(12) . ?
C28 C27 1.369(8) 2_554 ?
C28 H28 0.9300 . ?
C29 O1 1.244(5) 2_554 ?
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
O2 H2O O1W 0.85 1.81 2.643(8) 166.4 .
O1W H1WA O2W 0.85 1.95 2.754(8) 158.5 .
O1W H1WB O2 0.85 1.80 2.643(8) 173.7 .
O1W H1WC O1W 0.85 2.07 2.903(13) 166.4 2_553
O2W H2WA O3 0.85 2.10 2.865(9) 150.4 5_564
O2W H2WB O3 0.85 2.11 2.946(10) 168.7 .
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
N6 Cu1 N1 C1 -126.7(11) . . . . ?
O1 Cu1 N1 C1 98.7(4) . . . . ?
N9 Cu1 N1 C1 -93.5(4) . . . . ?
N4 Cu1 N1 C1 1.7(4) . . . . ?
N6 Cu1 N1 N2 51.8(14) . . . . ?
O1 Cu1 N1 N2 -82.8(5) . . . . ?
N9 Cu1 N1 N2 85.0(5) . . . . ?
N4 Cu1 N1 N2 -179.8(5) . . . . ?
C1 N1 N2 C2 -0.3(6) . . . . ?
Cu1 N1 N2 C2 -178.9(4) . . . . ?
C1 N1 N2 Cu2 165.9(4) . . . . ?
Cu1 N1 N2 Cu2 -12.7(9) . . . . ?
N7 Cu2 N2 C2 151.8(4) 2_554 . . . ?
N5 Cu2 N2 C2 -10.9(4) . . . . ?
Cl1 Cu2 N2 C2 -95.2(4) . . . . ?
N10 Cu2 N2 C2 75.0(4) 2_554 . . . ?
N7 Cu2 N2 N1 -13.6(6) 2_554 . . . ?
N5 Cu2 N2 N1 -176.2(6) . . . . ?
Cl1 Cu2 N2 N1 99.4(6) . . . . ?
N10 Cu2 N2 N1 -90.4(6) 2_554 . . . ?
N6 Cu1 N4 C7 -6.5(6) . . . . ?
N1 Cu1 N4 C7 -179.2(6) . . . . ?
O1 Cu1 N4 C7 90.9(5) . . . . ?
N9 Cu1 N4 C7 -88.2(5) . . . . ?
N6 Cu1 N4 C3 169.6(4) . . . . ?
N1 Cu1 N4 C3 -3.1(4) . . . . ?
O1 Cu1 N4 C3 -93.0(4) . . . . ?
N9 Cu1 N4 C3 87.9(4) . . . . ?
N7 Cu2 N5 C12 102.8(8) 2_554 . . . ?
N2 Cu2 N5 C12 -178.9(6) . . . . ?
Cl1 Cu2 N5 C12 -32.0(5) . . . . ?
N10 Cu2 N5 C12 82.1(5) 2_554 . . . ?
N7 Cu2 N5 C8 -67.5(8) 2_554 . . . ?
N2 Cu2 N5 C8 10.8(4) . . . . ?
Cl1 Cu2 N5 C8 157.7(4) . . . . ?
N10 Cu2 N5 C8 -88.2(4) 2_554 . . . ?
N1 Cu1 N6 C13 30.0(14) . . . . ?
O1 Cu1 N6 C13 164.4(4) . . . . ?
N9 Cu1 N6 C13 -3.7(4) . . . . ?
N4 Cu1 N6 C13 -96.4(4) . . . . ?
N1 Cu1 N6 N7 -141.1(11) . . . . ?
O1 Cu1 N6 N7 -6.7(5) . . . . ?
N9 Cu1 N6 N7 -174.8(5) . . . . ?
N4 Cu1 N6 N7 92.5(5) . . . . ?
C13 N6 N7 C14 0.3(5) . . . . ?
Cu1 N6 N7 C14 171.9(4) . . . . ?
C13 N6 N7 Cu2 175.5(4) . . . 2_554 ?
Cu1 N6 N7 Cu2 -12.9(8) . . . 2_554 ?
N6 Cu1 N9 C19 -176.6(5) . . . . ?
N1 Cu1 N9 C19 8.3(5) . . . . ?
O1 Cu1 N9 C19 114.9(8) . . . . ?
N4 Cu1 N9 C19 -69.1(5) . . . . ?
N6 Cu1 N9 C15 1.7(4) . . . . ?
N1 Cu1 N9 C15 -173.4(4) . . . . ?
O1 Cu1 N9 C15 -66.8(9) . . . . ?
N4 Cu1 N9 C15 109.1(4) . . . . ?
N6 Cu1 O1 C29 -117.1(4) . . . . ?
N1 Cu1 O1 C29 56.6(4) . . . . ?
N9 Cu1 O1 C29 -50.1(9) . . . . ?
N4 Cu1 O1 C29 134.0(4) . . . . ?
C2 N3 C1 N1 0.5(6) . . . . ?
C2 N3 C1 C3 179.1(5) . . . . ?
N2 N1 C1 N3 -0.1(6) . . . . ?
Cu1 N1 C1 N3 178.7(3) . . . . ?
N2 N1 C1 C3 -178.9(5) . . . . ?
Cu1 N1 C1 C3 0.0(6) . . . . ?
N1 N2 C2 N3 0.6(6) . . . . ?
Cu2 N2 C2 N3 -169.5(4) . . . . ?
N1 N2 C2 C8 179.7(5) . . . . ?
Cu2 N2 C2 C8 9.6(6) . . . . ?
C1 N3 C2 N2 -0.7(6) . . . . ?
C1 N3 C2 C8 -179.6(6) . . . . ?
C7 N4 C3 C4 1.1(9) . . . . ?
Cu1 N4 C3 C4 -175.5(5) . . . . ?
C7 N4 C3 C1 -179.4(5) . . . . ?
Cu1 N4 C3 C1 4.0(6) . . . . ?
N3 C1 C3 N4 178.5(5) . . . . ?
N1 C1 C3 N4 -3.0(7) . . . . ?
N3 C1 C3 C4 -2.1(9) . . . . ?
N1 C1 C3 C4 176.5(5) . . . . ?
N4 C3 C4 C5 0.4(10) . . . . ?
C1 C3 C4 C5 -179.0(6) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C4 C5 C6 C7 2.2(11) . . . . ?
C3 N4 C7 C6 -1.0(9) . . . . ?
Cu1 N4 C7 C6 174.8(5) . . . . ?
C5 C6 C7 N4 -0.6(11) . . . . ?
C12 N5 C8 C9 0.0(9) . . . . ?
Cu2 N5 C8 C9 171.1(5) . . . . ?
C12 N5 C8 C2 -179.9(5) . . . . ?
Cu2 N5 C8 C2 -8.8(6) . . . . ?
N2 C2 C8 N5 -0.4(7) . . . . ?
N3 C2 C8 N5 178.5(5) . . . . ?
N2 C2 C8 C9 179.6(5) . . . . ?
N3 C2 C8 C9 -1.4(10) . . . . ?
N5 C8 C9 C10 0.0(9) . . . . ?
C2 C8 C9 C10 180.0(6) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C9 C10 C11 C12 2.1(11) . . . . ?
C8 N5 C12 C11 1.1(10) . . . . ?
Cu2 N5 C12 C11 -168.9(5) . . . . ?
C10 C11 C12 N5 -2.1(11) . . . . ?
C14 N8 C13 N6 0.4(6) . . . . ?
C14 N8 C13 C15 -179.0(5) . . . . ?
N7 N6 C13 N8 -0.5(6) . . . . ?
Cu1 N6 C13 N8 -174.4(3) . . . . ?
N7 N6 C13 C15 179.0(4) . . . . ?
Cu1 N6 C13 C15 5.2(6) . . . . ?
N6 N7 C14 N8 0.0(6) . . . . ?
Cu2 N7 C14 N8 -176.2(3) 2_554 . . . ?
N6 N7 C14 C20 -177.9(4) . . . . ?
Cu2 N7 C14 C20 5.9(7) 2_554 . . . ?
C13 N8 C14 N7 -0.2(6) . . . . ?
C13 N8 C14 C20 177.5(5) . . . . ?
C19 N9 C15 C16 -0.3(8) . . . . ?
Cu1 N9 C15 C16 -178.8(4) . . . . ?
C19 N9 C15 C13 178.9(5) . . . . ?
Cu1 N9 C15 C13 0.4(5) . . . . ?
N8 C13 C15 N9 175.8(5) . . . . ?
N6 C13 C15 N9 -3.6(7) . . . . ?
N8 C13 C15 C16 -5.0(9) . . . . ?
N6 C13 C15 C16 175.6(5) . . . . ?
N9 C15 C16 C17 1.1(8) . . . . ?
C13 C15 C16 C17 -178.0(5) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C16 C17 C18 C19 0.6(9) . . . . ?
C15 N9 C19 C18 -0.4(8) . . . . ?
Cu1 N9 C19 C18 177.8(4) . . . . ?
C17 C18 C19 N9 0.2(9) . . . . ?
C24 N10 C20 C21 -1.0(8) . . . . ?
Cu2 N10 C20 C21 177.7(5) 2_554 . . . ?
C24 N10 C20 C14 178.5(5) . . . . ?
Cu2 N10 C20 C14 -2.8(6) 2_554 . . . ?
N7 C14 C20 N10 -1.5(7) . . . . ?
N8 C14 C20 N10 -179.1(5) . . . . ?
N7 C14 C20 C21 178.0(5) . . . . ?
N8 C14 C20 C21 0.4(9) . . . . ?
N10 C20 C21 C22 0.7(9) . . . . ?
C14 C20 C21 C22 -178.8(5) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
C20 N10 C24 C23 0.5(10) . . . . ?
Cu2 N10 C24 C23 -177.9(5) 2_554 . . . ?
C22 C23 C24 N10 0.4(11) . . . . ?
C26 C25 C26 C27 -0.2(4) 2_554 . . . ?
C29 C25 C26 C27 179.8(4) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C25 C26 C27 C30 179.4(5) . . . . ?
C26 C27 C28 C27 -0.2(4) . . . 2_554 ?
C30 C27 C28 C27 -179.2(7) . . . 2_554 ?
Cu1 O1 C29 O1 37.1(2) . . . 2_554 ?
Cu1 O1 C29 C25 -142.9(2) . . . . ?
C26 C25 C29 O1 -14.4(3) 2_554 . . . ?
C26 C25 C29 O1 165.6(3) . . . . ?
C26 C25 C29 O1 165.6(3) 2_554 . . 2_554 ?
C26 C25 C29 O1 -14.4(3) . . . 2_554 ?
C28 C27 C30 O3 -4.9(10) . . . . ?
C26 C27 C30 O3 176.1(7) . . . . ?
C28 C27 C30 O2 172.9(6) . . . . ?
C26 C27 C30 O2 -6.0(10) . . . . ?
