#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:17:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179406 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/03/4330366.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_4330366
loop_
_publ_author_name
'Javier Hernández-Gil'
'Sacramento Ferrer'
'Alfonso Castiñeiras'
'Francesc Lloret'
_publ_section_title
;
 A Unique Discrete Tetranuclear Cu'-Cu(N-N)2Cu-Cu' Copper(II) Complex,
 Built from a μ3-1,2,4-Triazolato-μ-carboxylato Ligand, as an Effective
 DNA Cleavage Agent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9809
_journal_page_last               9819
_journal_paper_doi               10.1021/ic301168k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H56 Cl2 Cu4 N20 O12, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C22 H60 Cl4 Cu4 N20 O22'
_chemical_formula_weight         1352.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.1332(6)
_cell_length_b                   8.4915(2)
_cell_length_c                   14.2128(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.205
_cell_measurement_theta_min      2.595
_cell_volume                     2471.25(10)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32848
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0400
_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)+(0.0357P)²+16.5482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2498
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301168k_si_001.cif
_cod_data_source_block           08sfac02
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4330366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.09915(2) 0.0000 0.46284(4) 0.01319(13) Uani 1 2 d S
Cu2 Cu -0.08476(2) 0.0000 -0.00217(4) 0.01678(14) Uani 1 2 d S
Cl1 Cl 0.29077(5) 0.0000 0.59593(9) 0.0318(3) Uani 1 2 d S
O1 O -0.01269(15) 0.0000 0.3598(2) 0.0226(7) Uani 1 2 d S
O2 O -0.09232(14) 0.0000 0.1788(2) 0.0222(7) Uani 1 2 d S
O11 O 0.2260(2) 0.0743(7) 0.5476(4) 0.0324(12) Uani 0.50 1 d P
O12 O 0.3174(4) 0.1301(6) 0.6624(5) 0.132(3) Uani 1 1 d .
O13 O 0.30700(17) 0.0000 0.5118(3) 0.0310(8) Uani 1 2 d S
N3 N 0.00689(17) 0.0000 0.1280(3) 0.0179(8) Uani 1 2 d S
N4 N 0.06756(18) 0.0000 0.1405(3) 0.0238(9) Uani 1 2 d S
N6 N 0.08150(17) 0.0000 0.3084(3) 0.0206(8) Uani 1 2 d S
N7 N 0.1784(2) 0.0000 0.2937(3) 0.0454(15) Uani 1 2 d S
H7A H 0.1990 0.0537 0.3600 0.054 Uiso 0.50 1 d PR
H7B H 0.1935 -0.1010 0.3068 0.054 Uiso 0.50 1 d PR
N11 N 0.1085(2) 0.2341(4) 0.4821(3) 0.0506(11) Uani 1 1 d .
H11A H 0.1444 0.2674 0.4810 0.061 Uiso 1 1 d R
H11B H 0.0721 0.2830 0.4252 0.061 Uiso 1 1 d R
N14 N 0.11997(17) 0.0000 0.6182(3) 0.0171(7) Uani 1 2 d S
H14 H 0.0804 0.0000 0.6148 0.021 Uiso 1 2 d SR
N21 N -0.09630(19) 0.2365(4) 0.0025(3) 0.0435(9) Uani 1 1 d .
H21A H -0.0802 0.2677 0.0729 0.052 Uiso 1 1 d R
H21B H -0.0743 0.2873 -0.0234 0.052 Uiso 1 1 d R
N24 N -0.1836(2) 0.0000 -0.0856(3) 0.0552(19) Uani 1 2 d S
H24 H -0.1995 0.0000 -0.1612 0.066 Uiso 1 2 d SR
C1 C -0.0346(2) 0.0000 0.2565(3) 0.0188(9) Uani 1 2 d S
C2 C 0.0176(2) 0.0000 0.2296(3) 0.0169(9) Uani 1 2 d S
C5 C 0.1102(2) 0.0000 0.2489(4) 0.0275(11) Uani 1 2 d S
C12 C 0.1169(4) 0.2752(6) 0.5909(5) 0.090(3) Uani 1 1 d .
H12A H 0.1409 0.3732 0.6184 0.108 Uiso 1 1 d R
H12B H 0.0745 0.2891 0.5822 0.108 Uiso 1 1 d R
C13 C 0.1533(2) 0.1467(7) 0.6712(3) 0.0575(16) Uani 1 1 d .
H13A H 0.1982 0.1435 0.6897 0.069 Uiso 1 1 d R
H13B H 0.1534 0.1632 0.7388 0.069 Uiso 1 1 d R
C22 C -0.1658(3) 0.2771(9) -0.0658(5) 0.098(3) Uani 1 1 d .
H22A H -0.1746 0.3728 -0.0387 0.117 Uiso 1 1 d R
H22B H -0.1784 0.2938 -0.1421 0.117 Uiso 1 1 d R
C23 C -0.2043(2) 0.1461(9) -0.0582(4) 0.080(2) Uani 1 1 d .
H23A H -0.1966 0.1394 0.0159 0.097 Uiso 1 1 d R
H23B H -0.2506 0.1617 -0.1103 0.097 Uiso 1 1 d R
Cl2 Cl 0.46026(6) 0.0000 0.25989(9) 0.0344(3) Uani 1 2 d S
O21 O 0.4925(2) -0.0636(6) 0.3748(4) 0.0285(11) Uani 0.50 1 d P
O22 O 0.4886(3) -0.1118(7) 0.2094(5) 0.0392(14) Uani 0.50 1 d P
O23 O 0.3919(2) 0.0537(7) 0.2043(4) 0.0396(15) Uani 0.50 1 d P
O24 O 0.4706(3) 0.1453(6) 0.2522(4) 0.0381(14) Uani 0.50 1 d P
O3 O 0.06077(18) 0.5000 0.1096(3) 0.0477(12) Uani 1 2 d S
H3A H 0.0261 0.5000 0.1082 0.072 Uiso 1 2 d SR
H3B H 0.0956 0.5000 0.1708 0.072 Uiso 1 2 d SR
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'
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'
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'
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
N14 Cu1 N6 178.02(14) . . y
N14 Cu1 N11 84.48(10) . . y
N6 Cu1 N11 95.36(10) . . y
N14 Cu1 N11 84.48(10) . 6 y
N6 Cu1 N11 95.36(10) . 6 y
N11 Cu1 N11 165.9(2) . 6 y
N14 Cu1 O1 103.29(13) . . y
N6 Cu1 O1 78.69(13) . . y
N11 Cu1 O1 95.55(14) . . y
N11 Cu1 O1 95.55(14) 6 . y
N14 Cu1 O11 86.78(14) . . y
N6 Cu1 O11 91.29(14) . . y
N11 Cu1 O11 71.87(18) . . y
N11 Cu1 O11 98.73(18) 6 . y
O1 Cu1 O11 163.28(12) . . y
N14 Cu1 Cu2 150.90(10) . . ?
N6 Cu1 Cu2 31.08(10) . . ?
N11 Cu1 Cu2 96.96(12) . . ?
N11 Cu1 Cu2 96.96(12) 6 . ?
O1 Cu1 Cu2 47.62(7) . . ?
O11 Cu1 Cu2 121.41(10) . . ?
N3 Cu2 N24 157.90(16) . . y
N3 Cu2 N21 94.21(11) . 6 y
N24 Cu2 N21 83.10(11) . 6 y
N3 Cu2 N21 94.21(11) . . y
N24 Cu2 N21 83.10(11) . . y
N21 Cu2 N21 162.0(2) 6 . y
N3 Cu2 N4 100.76(14) . 5 y
N24 Cu2 N4 101.34(15) . 5 y
N21 Cu2 N4 97.03(9) 6 5 y
N21 Cu2 N4 97.03(9) . 5 y
N3 Cu2 O2 73.41(12) . . y
N24 Cu2 O2 84.50(13) . . y
N21 Cu2 O2 83.58(9) 6 . y
N21 Cu2 O2 83.58(9) . . y
N4 Cu2 O2 174.16(12) 5 . y
N3 Cu2 Cu2 51.13(10) . 5 ?
N24 Cu2 Cu2 150.97(12) . 5 ?
N21 Cu2 Cu2 98.85(11) 6 5 ?
N21 Cu2 Cu2 98.85(11) . 5 ?
N4 Cu2 Cu2 49.63(10) 5 5 ?
O2 Cu2 Cu2 124.53(7) . 5 ?
N3 Cu2 Cu1 28.61(10) . . ?
N24 Cu2 Cu1 129.29(12) . . ?
N21 Cu2 Cu1 89.89(10) 6 . ?
N21 Cu2 Cu1 89.89(10) . . ?
N4 Cu2 Cu1 129.37(10) 5 . ?
O2 Cu2 Cu1 44.80(6) . . ?
Cu2 Cu2 Cu1 79.737(15) 5 . ?
O12 Cl1 O12 107.2(6) 6 . ?
O12 Cl1 O13 109.7(2) 6 . ?
O12 Cl1 O13 109.7(2) . . ?
O12 Cl1 O11 88.3(4) 6 6 ?
O12 Cl1 O11 131.2(4) . 6 ?
O13 Cl1 O11 107.5(2) . 6 ?
O12 Cl1 O11 131.2(4) 6 . ?
O12 Cl1 O11 88.3(4) . . ?
O13 Cl1 O11 107.5(2) . . ?
O11 Cl1 O11 50.6(4) 6 . ?
C1 O1 Cu1 111.6(3) . . ?
C1 O2 Cu2 103.9(3) . . ?
Cl1 O11 Cu1 141.1(3) . . ?
C2 N3 N4 106.2(3) . . ?
C2 N3 Cu2 119.4(3) . . ?
N4 N3 Cu2 134.4(3) . . ?
C5 N4 N3 105.5(3) . . ?
C5 N4 Cu2 129.7(3) . 5 ?
N3 N4 Cu2 124.8(3) . 5 ?
C2 N6 C5 102.8(3) . . ?
C2 N6 Cu1 113.5(3) . . ?
C5 N6 Cu1 143.7(3) . . ?
C5 N7 H7A 109.2 . . ?
C5 N7 H7B 109.5 . . ?
H7A N7 H7B 108.4 . . ?
C12 N11 Cu1 108.6(3) . . ?
C12 N11 H11A 109.5 . . ?
Cu1 N11 H11A 110.0 . . ?
C12 N11 H11B 110.5 . . ?
Cu1 N11 H11B 110.0 . . ?
H11A N11 H11B 108.4 . . ?
C13 N14 C13 117.4(5) 6 . ?
C13 N14 Cu1 108.7(2) 6 . ?
C13 N14 Cu1 108.7(2) . . ?
C13 N14 H14 107.3 6 . ?
C13 N14 H14 107.3 . . ?
Cu1 N14 H14 107.1 . . ?
C22 N21 Cu2 109.8(4) . . ?
C22 N21 H21A 109.7 . . ?
Cu2 N21 H21A 109.9 . . ?
C22 N21 H21B 109.4 . . ?
Cu2 N21 H21B 109.8 . . ?
H21A N21 H21B 108.2 . . ?
C23 N24 C23 115.8(5) 6 . ?
C23 N24 Cu2 107.8(3) 6 . ?
C23 N24 Cu2 107.8(3) . . ?
C23 N24 H24 108.4 6 . ?
C23 N24 H24 108.4 . . ?
Cu2 N24 H24 108.4 . . ?
O2 C1 O1 127.9(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 113.8(4) . . ?
N3 C2 N6 112.6(4) . . ?
N3 C2 C1 124.9(4) . . ?
N6 C2 C1 122.5(4) . . ?
N4 C5 N6 113.0(4) . . ?
N4 C5 N7 121.6(4) . . ?
N6 C5 N7 125.4(4) . . ?
C13 C12 N11 109.0(4) . . ?
C13 C12 H12A 109.7 . . ?
N11 C12 H12A 110.1 . . ?
C13 C12 H12B 110.0 . . ?
N11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.2 . . ?
N14 C13 C12 106.9(3) . . ?
N14 C13 H13A 110.3 . . ?
C12 C13 H13A 110.5 . . ?
N14 C13 H13B 110.3 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N21 C22 C23 108.4(4) . . ?
N21 C22 H22A 110.4 . . ?
C23 C22 H22A 108.7 . . ?
N21 C22 H22B 110.3 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.4 . . ?
N24 C23 C22 107.5(4) . . ?
N24 C23 H23A 110.1 . . ?
C22 C23 H23A 110.8 . . ?
N24 C23 H23B 109.3 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.4 . . ?
O24 Cl2 O24 150.7(7) . 6 ?
O24 Cl2 O23 117.9(4) . 6 ?
O24 Cl2 O23 82.5(4) 6 6 ?
O24 Cl2 O23 82.5(4) . . ?
O24 Cl2 O23 117.9(4) 6 . ?
O23 Cl2 O23 36.0(4) 6 . ?
O24 Cl2 O21 74.4(3) . 6 ?
O24 Cl2 O21 115.6(3) 6 6 ?
O23 Cl2 O21 119.1(3) 6 6 ?
O23 Cl2 O21 105.2(3) . 6 ?
O24 Cl2 O21 115.6(3) . . ?
O24 Cl2 O21 74.4(3) 6 . ?
O23 Cl2 O21 105.2(3) 6 . ?
O23 Cl2 O21 119.1(3) . . ?
O21 Cl2 O21 42.5(4) 6 . ?
O24 Cl2 O22 38.1(3) . 6 ?
O24 Cl2 O22 113.4(4) 6 6 ?
O23 Cl2 O22 125.7(3) 6 6 ?
O23 Cl2 O22 101.9(3) . 6 ?
O21 Cl2 O22 100.6(3) 6 6 ?
O21 Cl2 O22 128.8(3) . 6 ?
O24 Cl2 O22 113.4(4) . . ?
O24 Cl2 O22 38.1(3) 6 . ?
O23 Cl2 O22 101.9(3) 6 . ?
O23 Cl2 O22 125.7(3) . . ?
O21 Cl2 O22 128.8(3) 6 . ?
O21 Cl2 O22 100.6(3) . . ?
O22 Cl2 O22 75.5(5) 6 . ?
Cl2 O23 O24 44.0(2) . . ?
Cl2 O24 O23 53.5(3) . . ?
H3A O3 H3B 118.4 . . ?
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 N14 1.988(3) . y
Cu1 N6 2.003(3) . y
Cu1 N11 2.003(3) . y
Cu1 N11 2.003(3) 6 y
Cu1 O1 2.291(3) . y
Cu1 O11 2.704(5) . y
Cu1 Cu2 5.6860(7) . y
Cu2 N3 1.996(4) . y
Cu2 N24 2.025(4) . y
Cu2 N21 2.034(3) 6 y
Cu2 N21 2.034(3) . y
Cu2 N4 2.214(4) 5 y
Cu2 O2 2.674(3) . y
Cu2 Cu2 4.0588(10) 5 y
Cl1 O12 1.372(5) 6 ?
Cl1 O12 1.372(5) . ?
Cl1 O13 1.442(4) . ?
Cl1 O11 1.476(5) 6 ?
Cl1 O11 1.476(5) . ?
O1 C1 1.270(5) . ?
O2 C1 1.237(5) . ?
N3 C2 1.325(5) . ?
N3 N4 1.379(5) . ?
N4 C5 1.325(5) . ?
N4 Cu2 2.214(4) 5 ?
N6 C2 1.343(5) . ?
N6 C5 1.346(5) . ?
N7 C5 1.418(6) . ?
N7 H7A 0.9209 . ?
N7 H7B 0.9108 . ?
N11 C12 1.490(5) . ?
N11 H11A 0.9201 . ?
N11 H11B 0.9200 . ?
N14 C13 1.457(5) 6 ?
N14 C13 1.457(5) . ?
N14 H14 0.9300 . ?
N21 C22 1.466(7) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N24 C23 1.464(7) 6 ?
N24 C23 1.464(7) . ?
N24 H24 0.9300 . ?
C1 C2 1.498(6) . ?
C12 C13 1.485(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9699 . ?
C13 H13B 0.9699 . ?
C22 C23 1.489(10) . ?
C22 H22A 0.9701 . ?
C22 H22B 0.9699 . ?
C23 H23A 0.9701 . ?
C23 H23B 0.9701 . ?
Cl2 O24 1.275(5) . ?
Cl2 O24 1.275(5) 6 ?
Cl2 O23 1.475(5) 6 ?
Cl2 O23 1.475(5) . ?
Cl2 O21 1.490(4) 6 ?
Cl2 O21 1.490(4) . ?
Cl2 O22 1.551(5) 6 ?
Cl2 O22 1.551(5) . ?
O23 O24 1.819(8) . ?
O3 H3A 0.8262 . ?
O3 H3B 0.8295 . ?
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
N7 H7A O13 0.92 2.39 3.009(5) 124.8 .
N7 H7A O11 0.92 2.39 3.219(6) 149.1 .
N7 H7A O11 0.92 2.62 3.219(6) 123.0 6
N7 H7B O12 0.91 2.37 3.194(5) 151.1 4_546
N11 H11A O13 0.92 2.27 3.013(4) 137.3 7_556
N11 H11A O11 0.92 2.34 2.820(7) 112.1 .
N11 H11B O21 0.92 2.11 2.931(7) 148.4 3_455
N11 H11B O24 0.92 2.46 3.360(7) 166.8 8_455
N14 H14 O1 0.93 1.85 2.768(5) 168.0 5_556
N21 H21A O22 0.90 2.04 2.850(7) 149.4 3_455
N21 H21A O24 0.90 2.29 3.184(6) 173.9 8_455
N21 H21B O3 0.90 2.30 3.119(4) 151.0 5_565
N24 H24 N7 0.93 2.20 3.026(6) 148.1 5
O3 H3A O22 0.83 2.27 2.925(7) 136.2 3_455
O3 H3A O22 0.83 2.27 2.925(7) 136.2 8_455
O3 H3B O12 0.83 2.45 3.206(8) 152.8 4_556
O3 H3B O12 0.83 2.45 3.206(8) 152.8 7_556
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_4
N14 Cu1 Cu2 N3 180.0 . .
N6 Cu1 Cu2 N3 0.0 . .
N11 Cu1 Cu2 N3 88.83(12) . .
N11 Cu1 Cu2 N3 -88.83(12) 6 .
O1 Cu1 Cu2 N3 180.0 . .
O11 Cu1 Cu2 N3 15.86(14) . .
N14 Cu1 Cu2 N24 0.0 . .
N6 Cu1 Cu2 N24 180.0 . .
N11 Cu1 Cu2 N24 -91.17(12) . .
N11 Cu1 Cu2 N24 91.17(12) 6 .
O1 Cu1 Cu2 N24 0.0 . .
O11 Cu1 Cu2 N24 -164.14(14) . .
N14 Cu1 Cu2 N21 -80.98(10) . 6
N6 Cu1 Cu2 N21 99.02(10) . 6
N11 Cu1 Cu2 N21 -172.15(16) . 6
N11 Cu1 Cu2 N21 10.19(15) 6 6
O1 Cu1 Cu2 N21 -80.98(10) . 6
O11 Cu1 Cu2 N21 114.88(17) . 6
N14 Cu1 Cu2 N21 80.98(10) . .
N6 Cu1 Cu2 N21 -99.02(10) . .
N11 Cu1 Cu2 N21 -10.19(15) . .
N11 Cu1 Cu2 N21 172.15(16) 6 .
O1 Cu1 Cu2 N21 80.98(10) . .
O11 Cu1 Cu2 N21 -83.16(17) . .
N14 Cu1 Cu2 N4 180.0 . 5
N6 Cu1 Cu2 N4 0.0 . 5
N11 Cu1 Cu2 N4 88.83(12) . 5
N11 Cu1 Cu2 N4 -88.83(12) 6 5
O1 Cu1 Cu2 N4 180.0 . 5
O11 Cu1 Cu2 N4 15.86(14) . 5
N14 Cu1 Cu2 O2 0.0 . .
N6 Cu1 Cu2 O2 180.0 . .
N11 Cu1 Cu2 O2 -91.17(12) . .
N11 Cu1 Cu2 O2 91.17(12) 6 .
O1 Cu1 Cu2 O2 0.0 . .
O11 Cu1 Cu2 O2 -164.14(14) . .
N14 Cu1 Cu2 Cu2 180.0 . 5
N6 Cu1 Cu2 Cu2 0.0 . 5
N11 Cu1 Cu2 Cu2 88.83(12) . 5
N11 Cu1 Cu2 Cu2 -88.83(12) 6 5
O1 Cu1 Cu2 Cu2 180.0 . 5
O11 Cu1 Cu2 Cu2 15.86(14) . 5
N14 Cu1 O1 C1 180.0 . .
N6 Cu1 O1 C1 0.0 . .
N11 Cu1 O1 C1 94.38(9) . .
N11 Cu1 O1 C1 -94.38(9) 6 .
O11 Cu1 O1 C1 54.2(4) . .
Cu2 Cu1 O1 C1 0.0 . .
N3 Cu2 O2 C1 0.0 . .
N24 Cu2 O2 C1 180.0 . .
N21 Cu2 O2 C1 96.35(11) 6 .
N21 Cu2 O2 C1 -96.35(11) . .
N4 Cu2 O2 C1 0.0 5 .
Cu2 Cu2 O2 C1 0.0 5 .
Cu1 Cu2 O2 C1 0.0 . .
O12 Cl1 O11 Cu1 -35.0(7) 6 .
O12 Cl1 O11 Cu1 -146.7(4) . .
O13 Cl1 O11 Cu1 103.2(4) . .
O11 Cl1 O11 Cu1 4.6(5) 6 .
N14 Cu1 O11 Cl1 84.9(4) . .
N6 Cu1 O11 Cl1 -94.6(4) . .
N11 Cu1 O11 Cl1 170.2(5) . .
N11 Cu1 O11 Cl1 1.0(5) 6 .
O1 Cu1 O11 Cl1 -147.3(3) . .
Cu2 Cu1 O11 Cl1 -102.7(4) . .
N24 Cu2 N3 C2 0.0 . .
N21 Cu2 N3 C2 -82.01(9) 6 .
N21 Cu2 N3 C2 82.01(9) . .
N4 Cu2 N3 C2 180.0 5 .
O2 Cu2 N3 C2 0.0 . .
Cu2 Cu2 N3 C2 180.0 5 .
Cu1 Cu2 N3 C2 0.0 . .
N24 Cu2 N3 N4 180.0 . .
N21 Cu2 N3 N4 97.99(9) 6 .
N21 Cu2 N3 N4 -97.99(9) . .
N4 Cu2 N3 N4 0.0 5 .
O2 Cu2 N3 N4 180.0 . .
Cu2 Cu2 N3 N4 0.0 5 .
Cu1 Cu2 N3 N4 180.0 . .
C2 N3 N4 C5 0.0 . .
Cu2 N3 N4 C5 180.0 . .
C2 N3 N4 Cu2 180.0 . 5
Cu2 N3 N4 Cu2 0.0 . 5
N14 Cu1 N6 C2 180.000(5) . .
N11 Cu1 N6 C2 -94.60(14) . .
N11 Cu1 N6 C2 94.60(14) 6 .
O1 Cu1 N6 C2 0.0 . .
O11 Cu1 N6 C2 -166.51(12) . .
Cu2 Cu1 N6 C2 0.0 . .
N14 Cu1 N6 C5 0.000(5) . .
N11 Cu1 N6 C5 85.40(14) . .
N11 Cu1 N6 C5 -85.40(14) 6 .
O1 Cu1 N6 C5 180.0 . .
O11 Cu1 N6 C5 13.49(12) . .
Cu2 Cu1 N6 C5 180.000(1) . .
N14 Cu1 N11 C12 -6.8(4) . .
N6 Cu1 N11 C12 175.2(4) . .
N11 Cu1 N11 C12 -45.5(11) 6 .
O1 Cu1 N11 C12 96.1(4) . .
O11 Cu1 N11 C12 -95.2(4) . .
Cu2 Cu1 N11 C12 144.0(4) . .
N6 Cu1 N14 C13 -64.4(3) . 6
N11 Cu1 N14 C13 -150.0(3) . 6
N11 Cu1 N14 C13 21.2(3) 6 6
O1 Cu1 N14 C13 115.6(3) . 6
O11 Cu1 N14 C13 -77.9(3) . 6
Cu2 Cu1 N14 C13 115.6(3) . 6
N6 Cu1 N14 C13 64.4(3) . .
N11 Cu1 N14 C13 -21.2(3) . .
N11 Cu1 N14 C13 150.0(3) 6 .
O1 Cu1 N14 C13 -115.6(3) . .
O11 Cu1 N14 C13 50.9(3) . .
Cu2 Cu1 N14 C13 -115.6(3) . .
N3 Cu2 N21 C22 -165.1(3) . .
N24 Cu2 N21 C22 -7.2(3) . .
N21 Cu2 N21 C22 -47.5(8) 6 .
N4 Cu2 N21 C22 93.5(3) 5 .
O2 Cu2 N21 C22 -92.4(3) . .
Cu2 Cu2 N21 C22 143.6(3) 5 .
Cu1 Cu2 N21 C22 -136.8(3) . .
N3 Cu2 N24 C23 -62.8(3) . 6
N21 Cu2 N24 C23 21.3(3) 6 6
N21 Cu2 N24 C23 -147.0(3) . 6
N4 Cu2 N24 C23 117.2(3) 5 6
O2 Cu2 N24 C23 -62.8(3) . 6
Cu2 Cu2 N24 C23 117.2(3) 5 6
Cu1 Cu2 N24 C23 -62.8(3) . 6
N3 Cu2 N24 C23 62.8(3) . .
N21 Cu2 N24 C23 147.0(3) 6 .
N21 Cu2 N24 C23 -21.3(3) . .
N4 Cu2 N24 C23 -117.2(3) 5 .
O2 Cu2 N24 C23 62.8(3) . .
Cu2 Cu2 N24 C23 -117.2(3) 5 .
Cu1 Cu2 N24 C23 62.8(3) . .
Cu2 O2 C1 O1 180.0 . .
Cu2 O2 C1 C2 0.0 . .
Cu1 O1 C1 O2 180.0 . .
Cu1 O1 C1 C2 0.0 . .
N4 N3 C2 N6 0.0 . .
Cu2 N3 C2 N6 180.0 . .
N4 N3 C2 C1 180.0 . .
Cu2 N3 C2 C1 0.0 . .
C5 N6 C2 N3 0.0 . .
Cu1 N6 C2 N3 180.0 . .
C5 N6 C2 C1 180.0 . .
Cu1 N6 C2 C1 0.0 . .
O2 C1 C2 N3 0.0 . .
O1 C1 C2 N3 180.0 . .
O2 C1 C2 N6 180.0 . .
O1 C1 C2 N6 0.0 . .
N3 N4 C5 N6 0.0 . .
Cu2 N4 C5 N6 180.0 5 .
N3 N4 C5 N7 180.0 . .
Cu2 N4 C5 N7 0.0 5 .
C2 N6 C5 N4 0.0 . .
Cu1 N6 C5 N4 180.0 . .
C2 N6 C5 N7 180.0 . .
Cu1 N6 C5 N7 0.0 . .
Cu1 N11 C12 C13 33.2(6) . .
C13 N14 C13 C12 168.4(3) 6 .
Cu1 N14 C13 C12 44.6(4) . .
N11 C12 C13 N14 -51.3(6) . .
Cu2 N21 C22 C23 34.0(5) . .
C23 N24 C23 C22 166.4(3) 6 .
Cu2 N24 C23 C22 45.6(4) . .
N21 C22 C23 N24 -52.7(6) . .
O24 Cl2 O23 O24 -157.8(6) 6 .
O23 Cl2 O23 O24 -169.5(3) 6 .
O21 Cl2 O23 O24 71.5(3) 6 .
O21 Cl2 O23 O24 115.2(4) . .
O22 Cl2 O23 O24 -33.0(3) 6 .
O22 Cl2 O23 O24 -113.5(5) . .
O24 Cl2 O24 O23 136.9(9) 6 .
O23 Cl2 O24 O23 6.9(2) 6 .
O21 Cl2 O24 O23 -108.2(3) 6 .
O21 Cl2 O24 O23 -118.8(3) . .
O22 Cl2 O24 O23 120.2(5) 6 .
O22 Cl2 O24 O23 125.8(3) . .
