#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:32:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004997.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_7004997
loop_
_publ_author_name
'de Geest, Duncan J.'
'Noble, Andy'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Larsen, David S.'
'Brooker, Sally'
_publ_section_title
;
 Dicopper(II) complexes of a new pyrazolate-containing Schiff-base
 macrocycle and related acyclic ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              467
_journal_page_last               475
_journal_paper_doi               10.1039/b614637f
_journal_year                    2007
_chemical_formula_sum            'C25 H32 Cu2 N6 O8'
_chemical_formula_weight         671.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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                103.909(3)
_cell_angle_beta                 102.286(3)
_cell_angle_gamma                106.107(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7717(5)
_cell_length_b                   12.2099(8)
_cell_length_c                   14.7707(9)
_cell_measurement_temperature    89(2)
_cell_volume                     1407.49(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36609
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8847
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+1.6969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4770
_reflns_number_total             5771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614637f.txt
_cod_data_source_block           an117
_cod_original_cell_volume        1407.49(15)
_cod_database_code               7004997
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 0.46800(3) 0.46826(2) 0.22513(2) 0.01308(8) Uani 1 1 d . . .
Cu2 Cu 0.29993(3) 0.77201(3) 0.20618(2) 0.01399(8) Uani 1 1 d . . .
N1 N 0.3711(2) 0.53389(17) 0.12360(14) 0.0134(4) Uani 1 1 d . . .
N2 N 0.2956(2) 0.61441(17) 0.12002(13) 0.0130(4) Uani 1 1 d . . .
N3 N 0.4856(2) 0.35978(17) 0.10499(14) 0.0129(4) Uani 1 1 d . . .
N4 N 0.5517(2) 0.37859(18) 0.31117(14) 0.0148(4) Uani 1 1 d . . .
N5 N 0.1184(2) 0.74662(17) 0.08623(14) 0.0132(4) Uani 1 1 d . . .
N6 N 0.2695(2) 0.92360(17) 0.28051(14) 0.0135(4) Uani 1 1 d . . .
O30 O 0.28048(19) 0.47163(14) 0.28907(11) 0.0154(3) Uani 1 1 d . . .
O31 O 0.1439(2) 0.29042(15) 0.17732(12) 0.0213(4) Uani 1 1 d . . .
C30 C 0.1553(3) 0.3718(2) 0.24923(17) 0.0152(5) Uani 1 1 d . . .
C31 C 0.0184(3) 0.3586(2) 0.2981(2) 0.0263(6) Uani 1 1 d . . .
H31A H -0.0671 0.2787 0.2656 0.032 Uiso 1 1 calc R . .
H31B H -0.0315 0.4203 0.2931 0.032 Uiso 1 1 calc R . .
H31C H 0.0654 0.3683 0.3672 0.032 Uiso 1 1 calc R . .
O40 O 0.63568(19) 0.63655(14) 0.31741(11) 0.0151(3) Uani 1 1 d . . .
O41 O 0.8419(2) 0.58982(15) 0.27070(12) 0.0200(4) Uani 1 1 d . . .
C40 C 0.7877(3) 0.6630(2) 0.31551(17) 0.0154(5) Uani 1 1 d . . .
C41 C 0.9021(3) 0.7915(2) 0.37050(19) 0.0240(6) Uani 1 1 d . . .
H41A H 1.0119 0.7920 0.4034 0.029 Uiso 1 1 calc R . .
H41B H 0.8556 0.8287 0.4192 0.029 Uiso 1 1 calc R . .
H41C H 0.9128 0.8370 0.3244 0.029 Uiso 1 1 calc R . .
O50 O 0.5192(2) 0.81510(16) 0.30304(12) 0.0160(4) Uani 1 1 d D . .
H50 H 0.586(4) 0.852(3) 0.278(2) 0.052(11) Uiso 1 1 d D . .
H51 H 0.543(4) 0.757(2) 0.311(3) 0.053(11) Uiso 1 1 d D . .
O60 O 0.1800(2) 0.67244(16) 0.30290(13) 0.0182(4) Uani 1 1 d D . .
H60 H 0.210(4) 0.614(2) 0.299(2) 0.033(9) Uiso 1 1 d D . .
H61 H 0.079(2) 0.647(3) 0.294(2) 0.041(10) Uiso 1 1 d D . .
C3 C 0.2055(3) 0.5881(2) 0.02571(16) 0.0120(5) Uani 1 1 d . . .
C4 C 0.2253(3) 0.4892(2) -0.03404(16) 0.0133(5) Uani 1 1 d . . .
H4 H 0.1782 0.4522 -0.1028 0.016 Uiso 1 1 calc R . .
C5 C 0.3306(3) 0.4576(2) 0.03135(16) 0.0125(5) Uani 1 1 d . . .
C6 C 0.4062(3) 0.3652(2) 0.02404(17) 0.0139(5) Uani 1 1 d . . .
H6 H 0.3970 0.3121 -0.0372 0.017 Uiso 1 1 calc R . .
C8 C 0.5701(3) 0.2734(2) 0.10972(17) 0.0163(5) Uani 1 1 d . . .
H8A H 0.6916 0.3157 0.1386 0.020 Uiso 1 1 calc R . .
H8B H 0.5485 0.2188 0.0433 0.020 Uiso 1 1 calc R . .
C9 C 0.5034(3) 0.2018(2) 0.17302(17) 0.0188(5) Uani 1 1 d . . .
H9A H 0.3804 0.1753 0.1513 0.023 Uiso 1 1 calc R . .
H9B H 0.5346 0.1288 0.1620 0.023 Uiso 1 1 calc R . .
C10 C 0.5646(3) 0.2690(2) 0.28057(17) 0.0162(5) Uani 1 1 d . . .
C11 C 0.6294(3) 0.2175(2) 0.34703(18) 0.0199(5) Uani 1 1 d . . .
H11 H 0.6413 0.1416 0.3242 0.024 Uiso 1 1 calc R . .
C12 C 0.6762(3) 0.2770(2) 0.44620(19) 0.0226(6) Uani 1 1 d . . .
H12 H 0.7199 0.2424 0.4922 0.027 Uiso 1 1 calc R . .
C13 C 0.6582(3) 0.3880(2) 0.47744(18) 0.0220(6) Uani 1 1 d . . .
H13 H 0.6874 0.4303 0.5452 0.026 Uiso 1 1 calc R . .
C14 C 0.5972(3) 0.4354(2) 0.40809(18) 0.0196(5) Uani 1 1 d . . .
H14 H 0.5867 0.5120 0.4296 0.023 Uiso 1 1 calc R . .
C15 C 0.1077(3) 0.6644(2) 0.01054(17) 0.0136(5) Uani 1 1 d . . .
H15 H 0.0394 0.6535 -0.0525 0.016 Uiso 1 1 calc R . .
C17 C 0.0242(3) 0.8273(2) 0.07890(17) 0.0155(5) Uani 1 1 d . . .
H17A H -0.0639 0.8103 0.1110 0.019 Uiso 1 1 calc R . .
H17B H -0.0292 0.8151 0.0094 0.019 Uiso 1 1 calc R . .
C18 C 0.1438(3) 0.9563(2) 0.12882(17) 0.0158(5) Uani 1 1 d . . .
H18A H 0.2427 0.9666 0.1052 0.019 Uiso 1 1 calc R . .
H18B H 0.0888 1.0113 0.1094 0.019 Uiso 1 1 calc R . .
C19 C 0.2000(3) 0.9920(2) 0.23845(17) 0.0140(5) Uani 1 1 d . . .
C20 C 0.1807(3) 1.0932(2) 0.29533(18) 0.0193(5) Uani 1 1 d . . .
H20 H 0.1312 1.1403 0.2648 0.023 Uiso 1 1 calc R . .
C21 C 0.2334(3) 1.1251(2) 0.39588(19) 0.0221(6) Uani 1 1 d . . .
H21 H 0.2221 1.1946 0.4351 0.026 Uiso 1 1 calc R . .
C22 C 0.3032(3) 1.0541(2) 0.43890(18) 0.0182(5) Uani 1 1 d . . .
H22 H 0.3396 1.0736 0.5080 0.022 Uiso 1 1 calc R . .
C23 C 0.3185(3) 0.9547(2) 0.37896(17) 0.0153(5) Uani 1 1 d . . .
H23 H 0.3658 0.9057 0.4083 0.018 Uiso 1 1 calc R . .
O70 O 0.4792(2) 0.89394(17) 0.12241(13) 0.0271(4) Uani 1 1 d . . .
O71 O 0.7210(3) 0.9268(3) 0.2243(2) 0.0696(9) Uani 1 1 d . . .
C70 C 0.6354(3) 0.9339(2) 0.15121(18) 0.0189(5) Uani 1 1 d . . .
C71 C 0.7243(3) 0.9951(2) 0.08829(19) 0.0245(6) Uani 1 1 d . . .
H71A H 0.8199 1.0663 0.1308 0.029 Uiso 1 1 calc R . .
H71B H 0.6471 1.0196 0.0459 0.029 Uiso 1 1 calc R . .
H71C H 0.7629 0.9388 0.0479 0.029 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
_geom_angle_publ_flag
N1 Cu1 N3 79.77(8) . . ?
N1 Cu1 N4 171.48(8) . . ?
N3 Cu1 N4 92.85(8) . . ?
N1 Cu1 O30 91.82(7) . . ?
N3 Cu1 O30 134.79(7) . . ?
N4 Cu1 O30 90.38(7) . . ?
N1 Cu1 O40 94.04(7) . . ?
N3 Cu1 O40 129.01(7) . . ?
N4 Cu1 O40 93.93(7) . . ?
O30 Cu1 O40 95.64(6) . . ?
O50 Cu2 N5 163.81(7) . . ?
O50 Cu2 N2 97.43(7) . . ?
N5 Cu2 N2 80.10(8) . . ?
O50 Cu2 N6 90.86(7) . . ?
N5 Cu2 N6 92.22(8) . . ?
N2 Cu2 N6 171.65(8) . . ?
O50 Cu2 O60 88.05(7) . . ?
N5 Cu2 O60 107.87(7) . . ?
N2 Cu2 O60 89.97(7) . . ?
N6 Cu2 O60 89.27(7) . . ?
O50 Cu2 O70 82.28(6) . . ?
N5 Cu2 O70 81.83(7) . . ?
N2 Cu2 O70 92.15(7) . . ?
N6 Cu2 O70 89.99(7) . . ?
O60 Cu2 O70 170.29(6) . . ?
N2 N1 C5 108.25(18) . . ?
N2 N1 Cu1 136.84(15) . . ?
C5 N1 Cu1 112.07(15) . . ?
N1 N2 C3 107.96(18) . . ?
N1 N2 Cu2 139.38(15) . . ?
C3 N2 Cu2 111.95(15) . . ?
C6 N3 C8 122.3(2) . . ?
C6 N3 Cu1 115.23(16) . . ?
C8 N3 Cu1 122.21(14) . . ?
C14 N4 C10 118.3(2) . . ?
C14 N4 Cu1 115.42(16) . . ?
C10 N4 Cu1 126.24(16) . . ?
C15 N5 C17 120.9(2) . . ?
C15 N5 Cu2 114.50(16) . . ?
C17 N5 Cu2 123.79(15) . . ?
C23 N6 C19 118.6(2) . . ?
C23 N6 Cu2 116.58(15) . . ?
C19 N6 Cu2 124.76(15) . . ?
C30 O30 Cu1 110.88(14) . . ?
O31 C30 O30 124.2(2) . . ?
O31 C30 C31 120.4(2) . . ?
O30 C30 C31 115.4(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 O40 Cu1 117.02(14) . . ?
O41 C40 O40 123.6(2) . . ?
O41 C40 C41 119.8(2) . . ?
O40 C40 C41 116.6(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cu2 O50 H50 103(2) . . ?
Cu2 O50 H51 114(3) . . ?
H50 O50 H51 110(3) . . ?
Cu2 O60 H60 106(2) . . ?
Cu2 O60 H61 123(2) . . ?
H60 O60 H61 106(3) . . ?
N2 C3 C4 110.4(2) . . ?
N2 C3 C15 114.6(2) . . ?
C4 C3 C15 134.9(2) . . ?
C5 C4 C3 103.1(2) . . ?
C5 C4 H4 128.4 . . ?
C3 C4 H4 128.4 . . ?
N1 C5 C4 110.2(2) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 135.5(2) . . ?
N3 C6 C5 115.8(2) . . ?
N3 C6 H6 122.1 . . ?
C5 C6 H6 122.1 . . ?
N3 C8 C9 107.72(18) . . ?
N3 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N3 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 C8 114.8(2) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N4 C10 C11 121.1(2) . . ?
N4 C10 C9 118.5(2) . . ?
C11 C10 C9 120.3(2) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N4 C14 C13 123.3(2) . . ?
N4 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N5 C15 C3 116.6(2) . . ?
N5 C15 H15 121.7 . . ?
C3 C15 H15 121.7 . . ?
N5 C17 C18 108.38(18) . . ?
N5 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
N5 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C17 113.87(19) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N6 C19 C20 120.8(2) . . ?
N6 C19 C18 118.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N6 C23 C22 123.1(2) . . ?
N6 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C70 O70 Cu2 123.53(16) . . ?
O71 C70 O70 125.1(2) . . ?
O71 C70 C71 117.7(2) . . ?
O70 C70 C71 117.2(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
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 N1 2.0067(19) . ?
Cu1 N3 2.0068(19) . ?
Cu1 N4 2.0176(19) . ?
Cu1 O30 2.0686(15) . ?
Cu1 O40 2.0897(16) . ?
Cu2 O50 1.9821(17) . ?
Cu2 N5 2.0082(19) . ?
Cu2 N2 2.0214(19) . ?
Cu2 N6 2.0307(19) . ?
Cu2 O60 2.3216(17) . ?
Cu2 O70 2.5759(18) . ?
N1 N2 1.334(3) . ?
N1 C5 1.360(3) . ?
N2 C3 1.358(3) . ?
N3 C6 1.276(3) . ?
N3 C8 1.454(3) . ?
N4 C14 1.347(3) . ?
N4 C10 1.350(3) . ?
N5 C15 1.277(3) . ?
N5 C17 1.459(3) . ?
N6 C23 1.350(3) . ?
N6 C19 1.352(3) . ?
O30 C30 1.294(3) . ?
O31 C30 1.232(3) . ?
C30 C31 1.519(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O40 C40 1.290(3) . ?
O41 C40 1.244(3) . ?
C40 C41 1.515(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O50 H50 0.840(19) . ?
O50 H51 0.815(19) . ?
O60 H60 0.819(19) . ?
O60 H61 0.822(19) . ?
C3 C4 1.392(3) . ?
C3 C15 1.454(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.500(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.393(3) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.502(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.392(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
O70 C70 1.256(3) . ?
O71 C70 1.214(3) . ?
C70 C71 1.533(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
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
O60 H60 O30 0.819(19) 1.986(19) 2.804(2) 179(3) .
O60 H61 O41 0.822(19) 1.926(19) 2.748(2) 178(3) 1_455
O50 H50 O70 0.840(19) 2.52(3) 3.032(2) 121(3) .
O50 H50 O71 0.840(19) 1.74(2) 2.577(3) 179(4) .
O50 H51 O40 0.815(19) 1.88(2) 2.685(2) 167(4) .
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
N3 Cu1 N1 N2 173.0(2) . . . . ?
N4 Cu1 N1 N2 142.6(5) . . . . ?
O30 Cu1 N1 N2 37.7(2) . . . . ?
O40 Cu1 N1 N2 -58.1(2) . . . . ?
N3 Cu1 N1 C5 15.14(15) . . . . ?
N4 Cu1 N1 C5 -15.2(6) . . . . ?
O30 Cu1 N1 C5 -120.13(15) . . . . ?
O40 Cu1 N1 C5 144.08(15) . . . . ?
C5 N1 N2 C3 0.8(2) . . . . ?
Cu1 N1 N2 C3 -157.61(17) . . . . ?
C5 N1 N2 Cu2 -168.16(17) . . . . ?
Cu1 N1 N2 Cu2 33.4(3) . . . . ?
O50 Cu2 N2 N1 17.5(2) . . . . ?
N5 Cu2 N2 N1 -178.7(2) . . . . ?
N6 Cu2 N2 N1 -155.2(4) . . . . ?
O60 Cu2 N2 N1 -70.5(2) . . . . ?
O70 Cu2 N2 N1 100.0(2) . . . . ?
O50 Cu2 N2 C3 -151.17(15) . . . . ?
N5 Cu2 N2 C3 12.65(14) . . . . ?
N6 Cu2 N2 C3 36.1(6) . . . . ?
O60 Cu2 N2 C3 120.80(15) . . . . ?
O70 Cu2 N2 C3 -68.68(15) . . . . ?
N1 Cu1 N3 C6 -11.92(16) . . . . ?
N4 Cu1 N3 C6 163.78(17) . . . . ?
O30 Cu1 N3 C6 70.40(19) . . . . ?
O40 Cu1 N3 C6 -98.83(17) . . . . ?
N1 Cu1 N3 C8 173.48(18) . . . . ?
N4 Cu1 N3 C8 -10.82(17) . . . . ?
O30 Cu1 N3 C8 -104.19(17) . . . . ?
O40 Cu1 N3 C8 86.58(18) . . . . ?
N1 Cu1 N4 C14 -164.1(5) . . . . ?
N3 Cu1 N4 C14 166.03(17) . . . . ?
O30 Cu1 N4 C14 -59.09(17) . . . . ?
O40 Cu1 N4 C14 36.60(17) . . . . ?
N1 Cu1 N4 C10 15.4(6) . . . . ?
N3 Cu1 N4 C10 -14.46(19) . . . . ?
O30 Cu1 N4 C10 120.43(19) . . . . ?
O40 Cu1 N4 C10 -143.89(18) . . . . ?
O50 Cu2 N5 C15 69.6(3) . . . . ?
N2 Cu2 N5 C15 -12.87(16) . . . . ?
N6 Cu2 N5 C15 170.44(16) . . . . ?
O60 Cu2 N5 C15 -99.61(16) . . . . ?
O70 Cu2 N5 C15 80.77(16) . . . . ?
O50 Cu2 N5 C17 -99.9(3) . . . . ?
N2 Cu2 N5 C17 177.60(18) . . . . ?
N6 Cu2 N5 C17 0.91(17) . . . . ?
O60 Cu2 N5 C17 90.86(17) . . . . ?
O70 Cu2 N5 C17 -88.76(17) . . . . ?
O50 Cu2 N6 C23 -40.50(17) . . . . ?
N5 Cu2 N6 C23 155.40(16) . . . . ?
N2 Cu2 N6 C23 132.3(5) . . . . ?
O60 Cu2 N6 C23 47.54(16) . . . . ?
O70 Cu2 N6 C23 -122.78(16) . . . . ?
O50 Cu2 N6 C19 141.61(18) . . . . ?
N5 Cu2 N6 C19 -22.49(18) . . . . ?
N2 Cu2 N6 C19 -45.6(6) . . . . ?
O60 Cu2 N6 C19 -130.34(18) . . . . ?
O70 Cu2 N6 C19 59.34(18) . . . . ?
N1 Cu1 O30 C30 88.99(15) . . . . ?
N3 Cu1 O30 C30 11.63(19) . . . . ?
N4 Cu1 O30 C30 -82.78(15) . . . . ?
O40 Cu1 O30 C30 -176.76(14) . . . . ?
Cu1 O30 C30 O31 -5.9(3) . . . . ?
Cu1 O30 C30 C31 173.29(16) . . . . ?
N1 Cu1 O40 C40 -100.70(16) . . . . ?
N3 Cu1 O40 C40 -20.59(19) . . . . ?
N4 Cu1 O40 C40 76.29(16) . . . . ?
O30 Cu1 O40 C40 167.06(15) . . . . ?
Cu1 O40 C40 O41 -8.2(3) . . . . ?
Cu1 O40 C40 C41 170.91(16) . . . . ?
N1 N2 C3 C4 -1.1(2) . . . . ?
Cu2 N2 C3 C4 171.15(14) . . . . ?
N1 N2 C3 C15 176.71(18) . . . . ?
Cu2 N2 C3 C15 -11.0(2) . . . . ?
N2 C3 C4 C5 1.0(2) . . . . ?
C15 C3 C4 C5 -176.3(2) . . . . ?
N2 N1 C5 C4 -0.2(2) . . . . ?
Cu1 N1 C5 C4 164.04(14) . . . . ?
N2 N1 C5 C6 179.39(18) . . . . ?
Cu1 N1 C5 C6 -16.4(2) . . . . ?
C3 C4 C5 N1 -0.4(2) . . . . ?
C3 C4 C5 C6 -179.9(2) . . . . ?
C8 N3 C6 C5 -179.04(19) . . . . ?
Cu1 N3 C6 C5 6.4(3) . . . . ?
N1 C5 C6 N3 6.9(3) . . . . ?
C4 C5 C6 N3 -173.6(2) . . . . ?
C6 N3 C8 C9 -124.5(2) . . . . ?
Cu1 N3 C8 C9 49.7(2) . . . . ?
N3 C8 C9 C10 -74.1(3) . . . . ?
C14 N4 C10 C11 -2.6(3) . . . . ?
Cu1 N4 C10 C11 177.95(17) . . . . ?
C14 N4 C10 C9 175.9(2) . . . . ?
Cu1 N4 C10 C9 -3.6(3) . . . . ?
C8 C9 C10 N4 51.1(3) . . . . ?
C8 C9 C10 C11 -130.4(2) . . . . ?
N4 C10 C11 C12 2.3(4) . . . . ?
C9 C10 C11 C12 -176.1(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C10 N4 C14 C13 0.9(4) . . . . ?
Cu1 N4 C14 C13 -179.5(2) . . . . ?
C12 C13 C14 N4 1.0(4) . . . . ?
C17 N5 C15 C3 -179.53(19) . . . . ?
Cu2 N5 C15 C3 10.6(2) . . . . ?
N2 C3 C15 N5 0.5(3) . . . . ?
C4 C3 C15 N5 177.6(2) . . . . ?
C15 N5 C17 C18 -128.7(2) . . . . ?
Cu2 N5 C17 C18 40.2(2) . . . . ?
N5 C17 C18 C19 -73.4(2) . . . . ?
C23 N6 C19 C20 0.7(3) . . . . ?
Cu2 N6 C19 C20 178.50(17) . . . . ?
C23 N6 C19 C18 -179.3(2) . . . . ?
Cu2 N6 C19 C18 -1.4(3) . . . . ?
C17 C18 C19 N6 54.5(3) . . . . ?
C17 C18 C19 C20 -125.4(2) . . . . ?
N6 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 -179.8(2) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C19 N6 C23 C22 -1.0(3) . . . . ?
Cu2 N6 C23 C22 -178.99(18) . . . . ?
C21 C22 C23 N6 0.3(4) . . . . ?
O50 Cu2 O70 C70 6.60(19) . . . . ?
N5 Cu2 O70 C70 -170.3(2) . . . . ?
N2 Cu2 O70 C70 -90.6(2) . . . . ?
N6 Cu2 O70 C70 97.5(2) . . . . ?
O60 Cu2 O70 C70 11.9(5) . . . . ?
Cu2 O70 C70 O71 -4.6(4) . . . . ?
Cu2 O70 C70 C71 174.73(15) . . . . ?
