#------------------------------------------------------------------------------
#$Date: 2017-05-09 04:36:13 +0300 (Tue, 09 May 2017) $
#$Revision: 196567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228246.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_7228246
loop_
_publ_author_name
'Zhou, Sheng-Bin'
'Wang, Xin-Fang'
'Du, Ceng-Ceng'
'Wang, Duo-Zhi'
'Jia, Dianzeng'
_publ_section_title
;
 A series of new mixed-ligand complexes based on
 3,6-bis(imidazol-1-yl)pyridazine: syntheses, structures, and catalytic
 activities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00394C
_journal_year                    2017
_chemical_formula_sum            'C42 H26 Cu5 N6 O18'
_chemical_formula_weight         1220.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                110.824(4)
_cell_angle_beta                 95.302(4)
_cell_angle_gamma                104.344(4)
_cell_formula_units_Z            1
_cell_length_a                   7.6597(11)
_cell_length_b                   11.1980(16)
_cell_length_c                   13.3076(18)
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.93
_cell_volume                     1012.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6636
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.179
_diffrn_reflns_theta_max         25.179
_diffrn_reflns_theta_min         1.671
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       Block
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2837
_reflns_number_total             3611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00394c3.cif
_cod_data_source_block           1
_cod_original_cell_volume        1012.9(2)
_cod_database_code               7228246
_shelx_shelxl_version_number     2014/7
_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   0.591
_shelx_estimated_absorpt_t_max   0.644
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
C23 C 0.0651(14) 0.0752(10) -0.0746(9) 0.020(2) Uani 0.5 1 d . U P A 1
H23 H 0.1165 0.1137 -0.1207 0.024 Uiso 0.5 1 calc R U P A 1
C22 C -0.0732(16) 0.1098(11) -0.0253(9) 0.025(3) Uani 0.5 1 d . U P A 1
H22 H -0.1266 0.1721 -0.0348 0.030 Uiso 0.5 1 calc R U P A 1
N3 N 0.0925(14) 0.0556(10) -0.0481(8) 0.029(2) Uani 0.5 1 d . U P A 2
N4 N -0.0454(13) 0.0913(9) 0.0003(8) 0.026(2) Uani 0.5 1 d . U P A 2
C1 C -0.3614(6) 0.0178(4) 0.1644(3) 0.0209(10) Uani 1 1 d . . . . .
H1 H -0.3371 -0.0508 0.1816 0.025 Uiso 1 1 calc R U . . .
C2 C -0.4787(7) 0.1711(5) 0.1549(4) 0.0311(12) Uani 1 1 d . . . . .
H2 H -0.5522 0.2276 0.1660 0.037 Uiso 1 1 calc R U . . .
C3 C -0.3498(8) 0.1691(5) 0.0926(4) 0.0352(13) Uani 1 1 d . . . . .
H3 H -0.3179 0.2222 0.0530 0.042 Uiso 1 1 calc R U . . .
C4 C -0.1306(7) 0.0327(6) 0.0485(4) 0.0380(14) Uani 1 1 d . . . . .
C6 C -0.1856(6) 0.1973(4) 0.4754(3) 0.0177(9) Uani 1 1 d . . . . .
C7 C -0.1321(6) 0.2827(4) 0.4118(3) 0.0171(9) Uani 1 1 d . . . . .
C8 C -0.2163(6) 0.3816(4) 0.4211(3) 0.0205(10) Uani 1 1 d . . . . .
H8 H -0.3110 0.3863 0.4600 0.025 Uiso 1 1 calc R U . . .
C9 C -0.1631(6) 0.4727(4) 0.3741(4) 0.0245(11) Uani 1 1 d . . . . .
H9 H -0.2194 0.5393 0.3825 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0248(7) 0.4640(4) 0.3144(4) 0.0266(11) Uani 1 1 d . . . . .
H10 H 0.0127 0.5255 0.2827 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0584(6) 0.3634(4) 0.3015(3) 0.0223(10) Uani 1 1 d . . . . .
H11 H 0.1503 0.3575 0.2605 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0051(6) 0.2717(4) 0.3495(3) 0.0180(10) Uani 1 1 d . . . . .
C13 C 0.0868(6) 0.1582(4) 0.3290(3) 0.0190(10) Uani 1 1 d . . . . .
C14 C 0.3338(6) 0.2698(4) 0.6945(4) 0.0202(10) Uani 1 1 d . . . . .
C15 C 0.4846(6) 0.3712(4) 0.7883(3) 0.0169(9) Uani 1 1 d . . . . .
C16 C 0.4592(7) 0.4944(4) 0.8477(4) 0.0268(11) Uani 1 1 d . . . . .
H16 H 0.3491 0.5103 0.8302 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5954(8) 0.5921(5) 0.9315(4) 0.0334(12) Uani 1 1 d . . . . .
H17 H 0.5765 0.6736 0.9705 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7600(8) 0.5711(5) 0.9586(4) 0.0368(13) Uani 1 1 d . . . . .
H18 H 0.8518 0.6376 1.0156 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7864(7) 0.4503(5) 0.9001(4) 0.0301(12) Uani 1 1 d . . . . .
H19 H 0.8983 0.4364 0.9172 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6510(6) 0.3495(4) 0.8169(3) 0.0183(10) Uani 1 1 d . . . . .
Cu1 Cu -0.61840(7) 0.05107(5) 0.31162(4) 0.01818(15) Uani 1 1 d . . . . .
Cu2 Cu -0.5000 0.0000 0.5000 0.01890(19) Uani 1 2 d S . P . .
Cu3 Cu -0.04210(7) 0.09409(5) 0.63394(4) 0.01601(15) Uani 1 1 d . . . . .
N1 N -0.4856(5) 0.0768(4) 0.2000(3) 0.0204(9) Uani 1 1 d . . . . .
N2 N -0.2749(5) 0.0711(4) 0.0999(3) 0.0258(9) Uani 1 1 d . . . . .
O1 O -0.0146(4) 0.0517(3) 0.3294(2) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.2481(4) 0.1779(3) 0.3107(3) 0.0266(8) Uani 1 1 d . . . . .
O3 O -0.3548(4) 0.1378(3) 0.4582(2) 0.0213(7) Uani 1 1 d . . . . .
O4 O -0.0616(4) 0.1994(3) 0.5446(3) 0.0265(7) Uani 1 1 d . . . . .
O5 O 0.3524(4) 0.2562(3) 0.6004(2) 0.0268(8) Uani 1 1 d . . . . .
O6 O 0.1926(4) 0.2107(3) 0.7221(2) 0.0247(7) Uani 1 1 d . . . . .
O9 O -0.2853(4) -0.0309(3) 0.5627(2) 0.0150(6) Uani 1 1 d D . . . .
H1O H -0.293(6) -0.104(3) 0.517(3) 0.018 Uiso 1 1 d D U . . .
C21 C 0.6848(6) 0.2161(4) 0.7628(3) 0.0200(10) Uani 1 1 d . . . . .
O7 O 0.8432(4) 0.2090(3) 0.7780(3) 0.0383(9) Uani 1 1 d . . . . .
O8 O 0.5465(4) 0.1147(3) 0.7089(2) 0.0226(7) 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'
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
C22 C23 C4 115.2(9) . 2
C22 C23 H23 122.4 . .
C4 C23 H23 122.4 2 .
C23 C22 C4 111.7(10) . .
C23 C22 H22 124.2 . .
C4 C22 H22 124.2 . .
C4 N3 N4 121.8(9) 2 .
C4 N4 N3 123.4(9) . .
N1 C1 N2 110.3(4) . .
N1 C1 H1 124.9 . .
N2 C1 H1 124.9 . .
C3 C2 N1 109.9(4) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 105.3(4) . .
C2 C3 H3 127.3 . .
N2 C3 H3 127.3 . .
N3 C4 N4 114.8(7) 2 .
N3 C4 N2 122.0(7) 2 .
N4 C4 N2 123.2(6) . .
N2 C4 C22 110.8(6) . .
N2 C4 C23 116.1(5) . 2
C22 C4 C23 133.1(6) . 2
O4 C6 O3 126.8(4) . .
O4 C6 C7 117.4(4) . .
O3 C6 C7 115.6(4) . .
C8 C7 C12 119.4(4) . .
C8 C7 C6 117.7(3) . .
C12 C7 C6 122.9(3) . .
C9 C8 C7 121.6(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 119.2(4) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C9 C10 C11 120.2(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 120.5(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C7 119.0(4) . .
C11 C12 C13 120.0(4) . .
C7 C12 C13 120.8(4) . .
O1 C13 O2 126.3(4) . .
O1 C13 C12 116.3(4) . .
O2 C13 C12 117.3(4) . .
O5 C14 O6 126.5(4) . .
O5 C14 C15 118.2(4) . .
O6 C14 C15 115.2(4) . .
C16 C15 C20 118.5(4) . .
C16 C15 C14 118.3(4) . .
C20 C15 C14 123.1(4) . .
C17 C16 C15 120.6(4) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.8(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.0(5) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 121.5(4) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C15 119.6(4) . .
C19 C20 C21 118.3(4) . .
C15 C20 C21 122.1(4) . .
N1 Cu1 O2 94.34(13) . 1_455
N1 Cu1 O9 171.14(14) . 2_456
O2 Cu1 O9 91.10(11) 1_455 2_456
N1 Cu1 O8 89.85(13) . 2_556
O2 Cu1 O8 164.69(14) 1_455 2_556
O9 Cu1 O8 86.70(11) 2_456 2_556
N1 Cu1 O3 96.73(13) . .
O2 Cu1 O3 114.86(12) 1_455 .
O9 Cu1 O3 74.61(11) 2_456 .
O8 Cu1 O3 79.15(12) 2_556 .
N1 Cu1 Cu2 129.54(11) . .
O2 Cu1 Cu2 125.62(9) 1_455 .
O9 Cu1 Cu2 42.06(8) 2_456 .
O8 Cu1 Cu2 60.16(9) 2_556 .
O3 Cu1 Cu2 42.12(7) . .
N1 Cu1 Cu3 148.21(12) . 2_456
O2 Cu1 Cu3 84.74(9) 1_455 2_456
O9 Cu1 Cu3 39.36(9) 2_456 2_456
O8 Cu1 Cu3 83.96(9) 2_556 2_456
O3 Cu1 Cu3 112.52(7) . 2_456
Cu2 Cu1 Cu3 73.045(17) . 2_456
O9 Cu2 O9 180.00(16) 2_456 .
O9 Cu2 O3 86.50(12) 2_456 .
O9 Cu2 O3 93.49(12) . .
O9 Cu2 O3 93.49(12) 2_456 2_456
O9 Cu2 O3 86.51(12) . 2_456
O3 Cu2 O3 180.0 . 2_456
O9 Cu2 Cu1 42.40(8) 2_456 .
O9 Cu2 Cu1 137.60(8) . .
O3 Cu2 Cu1 55.79(9) . .
O3 Cu2 Cu1 124.21(9) 2_456 .
O9 Cu2 Cu1 137.60(8) 2_456 2_456
O9 Cu2 Cu1 42.40(8) . 2_456
O3 Cu2 Cu1 124.21(9) . 2_456
O3 Cu2 Cu1 55.79(9) 2_456 2_456
Cu1 Cu2 Cu1 180.0 . 2_456
O6 Cu3 O9 171.67(12) . .
O6 Cu3 O4 94.99(13) . .
O9 Cu3 O4 92.47(12) . .
O6 Cu3 O1 87.97(13) . 2_556
O9 Cu3 O1 86.64(12) . 2_556
O4 Cu3 O1 156.47(12) . 2_556
O6 Cu3 O7 84.61(12) . 1_455
O9 Cu3 O7 90.67(12) . 1_455
O4 Cu3 O7 98.41(13) . 1_455
O1 Cu3 O7 105.11(13) 2_556 1_455
O6 Cu3 Cu1 132.37(9) . 2_456
O9 Cu3 Cu1 39.60(8) . 2_456
O4 Cu3 Cu1 119.99(9) . 2_456
O1 Cu3 Cu1 72.57(9) 2_556 2_456
O7 Cu3 Cu1 60.74(10) 1_455 2_456
C1 N1 C2 106.3(3) . .
C1 N1 Cu1 124.7(3) . .
C2 N1 Cu1 128.3(3) . .
C1 N2 C3 108.1(3) . .
C1 N2 C4 125.5(4) . .
C3 N2 C4 126.4(4) . .
C13 O1 Cu3 132.0(3) . 2_556
C13 O2 Cu1 119.8(3) . 1_655
C6 O3 Cu2 134.3(3) . .
C6 O3 Cu1 138.0(3) . .
Cu2 O3 Cu1 82.10(11) . .
C6 O4 Cu3 135.1(3) . .
C14 O6 Cu3 129.9(3) . .
Cu2 O9 Cu3 129.12(15) . .
Cu2 O9 Cu1 95.54(11) . 2_456
Cu3 O9 Cu1 101.04(13) . 2_456
Cu2 O9 H1O 100(3) . .
Cu3 O9 H1O 118(3) . .
Cu1 O9 H1O 110(3) 2_456 .
O7 C21 O8 123.1(4) . .
O7 C21 C20 118.9(4) . .
O8 C21 C20 117.8(4) . .
C21 O7 Cu3 120.1(3) . 1_655
C21 O8 Cu1 108.7(3) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C23 C22 1.361(14) .
C23 C4 1.549(12) 2
C23 H23 0.9300 .
C22 C4 1.548(12) .
C22 H22 0.9300 .
N3 C4 1.096(10) 2
N3 N4 1.357(12) .
N4 C4 1.196(10) .
C1 N1 1.318(5) .
C1 N2 1.344(5) .
C1 H1 0.9300 .
C2 C3 1.346(6) .
C2 N1 1.381(5) .
C2 H2 0.9300 .
C3 N2 1.386(6) .
C3 H3 0.9300 .
C4 N3 1.097(10) 2
C4 N2 1.429(5) .
C4 C23 1.549(12) 2
C6 O4 1.250(5) .
C6 O3 1.259(5) .
C6 C7 1.498(6) .
C7 C8 1.390(5) .
C7 C12 1.400(5) .
C8 C9 1.375(6) .
C8 H8 0.9300 .
C9 C10 1.385(6) .
C9 H9 0.9300 .
C10 C11 1.394(6) .
C10 H10 0.9300 .
C11 C12 1.391(6) .
C11 H11 0.9300 .
C12 C13 1.503(5) .
C13 O1 1.254(5) .
C13 O2 1.262(5) .
C14 O5 1.234(5) .
C14 O6 1.278(5) .
C14 C15 1.502(6) .
C15 C16 1.397(6) .
C15 C20 1.400(6) .
C16 C17 1.372(7) .
C16 H16 0.9300 .
C17 C18 1.378(7) .
C17 H17 0.9300 .
C18 C19 1.376(6) .
C18 H18 0.9300 .
C19 C20 1.377(6) .
C19 H19 0.9300 .
C20 C21 1.509(5) .
Cu1 N1 1.940(3) .
Cu1 O2 1.948(3) 1_455
Cu1 O9 1.951(3) 2_456
Cu1 O8 1.999(3) 2_556
Cu1 O3 2.404(3) .
Cu1 Cu2 2.8793(6) .
Cu1 Cu3 3.0034(8) 2_456
Cu2 O9 1.938(3) 2_456
Cu2 O9 1.938(3) .
Cu2 O3 1.949(3) .
Cu2 O3 1.949(3) 2_456
Cu2 Cu1 2.8793(6) 2_456
Cu3 O6 1.916(3) .
Cu3 O9 1.941(3) .
Cu3 O4 1.969(3) .
Cu3 O1 1.992(3) 2_556
Cu3 O7 2.285(3) 1_455
Cu3 Cu1 3.0034(8) 2_456
O1 Cu3 1.992(3) 2_556
O2 Cu1 1.948(3) 1_655
O9 Cu1 1.951(3) 2_456
O9 H1O 0.816(19) .
C21 O7 1.239(5) .
C21 O8 1.268(5) .
O7 Cu3 2.285(3) 1_655
O8 Cu1 2.000(3) 2_556
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
C23 H23 O1 0.93 2.64 3.119(11) 112.5 2
C1 H1 O8 0.93 2.41 2.869(5) 110.3 2_556
O9 H1O O5 0.816(19) 1.77(2) 2.569(4) 166(5) 2_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
C4 C23 C22 C4 1.0(13) 2 .
C4 N3 N4 C4 2.4(18) 2 .
N1 C2 C3 N2 -0.2(6) . .
N3 N4 C4 N3 -2.2(16) . 2
N3 N4 C4 N2 179.6(8) . .
C23 C22 C4 N2 179.6(8) . .
C23 C22 C4 C23 -1.3(16) . 2
O4 C6 C7 C8 -119.8(4) . .
O3 C6 C7 C8 55.5(6) . .
O4 C6 C7 C12 56.4(6) . .
O3 C6 C7 C12 -128.2(4) . .
C12 C7 C8 C9 -2.7(7) . .
C6 C7 C8 C9 173.7(4) . .
C7 C8 C9 C10 1.3(7) . .
C8 C9 C10 C11 0.4(7) . .
C9 C10 C11 C12 -0.7(7) . .
C10 C11 C12 C7 -0.6(7) . .
C10 C11 C12 C13 175.9(4) . .
C8 C7 C12 C11 2.3(7) . .
C6 C7 C12 C11 -173.9(4) . .
C8 C7 C12 C13 -174.3(4) . .
C6 C7 C12 C13 9.6(7) . .
C11 C12 C13 O1 -148.9(4) . .
C7 C12 C13 O1 27.6(6) . .
C11 C12 C13 O2 29.6(6) . .
C7 C12 C13 O2 -153.9(4) . .
O5 C14 C15 C16 101.7(4) . .
O6 C14 C15 C16 -74.6(5) . .
O5 C14 C15 C20 -76.4(5) . .
O6 C14 C15 C20 107.2(4) . .
C20 C15 C16 C17 0.5(6) . .
C14 C15 C16 C17 -177.7(4) . .
C15 C16 C17 C18 0.2(7) . .
C16 C17 C18 C19 0.1(8) . .
C17 C18 C19 C20 -1.3(8) . .
C18 C19 C20 C15 2.1(7) . .
C18 C19 C20 C21 -175.1(4) . .
C16 C15 C20 C19 -1.7(6) . .
C14 C15 C20 C19 176.5(4) . .
C16 C15 C20 C21 175.4(4) . .
C14 C15 C20 C21 -6.4(6) . .
N2 C1 N1 C2 0.6(5) . .
N2 C1 N1 Cu1 -170.7(3) . .
C3 C2 N1 C1 -0.2(6) . .
C3 C2 N1 Cu1 170.6(4) . .
N1 C1 N2 C3 -0.8(5) . .
N1 C1 N2 C4 179.1(4) . .
C2 C3 N2 C1 0.6(6) . .
C2 C3 N2 C4 -179.3(5) . .
N3 C4 N2 C1 9.4(10) 2 .
N4 C4 N2 C1 -172.6(7) . .
C22 C4 N2 C1 176.5(6) . .
C23 C4 N2 C1 -2.8(8) 2 .
N3 C4 N2 C3 -170.8(8) 2 .
N4 C4 N2 C3 7.3(10) . .
C22 C4 N2 C3 -3.7(8) . .
C23 C4 N2 C3 177.1(6) 2 .
O2 C13 O1 Cu3 29.8(7) . 2_556
C12 C13 O1 Cu3 -151.8(3) . 2_556
O1 C13 O2 Cu1 -13.6(6) . 1_655
C12 C13 O2 Cu1 168.1(3) . 1_655
O4 C6 O3 Cu2 -14.3(7) . .
C7 C6 O3 Cu2 170.8(3) . .
O4 C6 O3 Cu1 -156.9(3) . .
C7 C6 O3 Cu1 28.2(6) . .
O3 C6 O4 Cu3 15.4(7) . .
C7 C6 O4 Cu3 -169.8(3) . .
O5 C14 O6 Cu3 -5.3(6) . .
C15 C14 O6 Cu3 170.7(2) . .
C19 C20 C21 O7 -14.6(6) . .
C15 C20 C21 O7 168.2(4) . .
C19 C20 C21 O8 161.2(4) . .
C15 C20 C21 O8 -16.0(6) . .
O8 C21 O7 Cu3 49.1(6) . 1_655
C20 C21 O7 Cu3 -135.3(3) . 1_655
O7 C21 O8 Cu1 13.5(5) . 2_556
C20 C21 O8 Cu1 -162.1(3) . 2_556
