#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/45/2204550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204550
loop_
_publ_author_name
'Gao, En-Qing'
_publ_section_title
;(meso-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ⁴N)nickel(II)
 [N,N-o-phenylenebis(oxamato)-κ⁴O,N,N',O']cuprate(II)
 dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1700
_journal_page_last               m1702
_journal_paper_doi               10.1107/S1600536804026315
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ni (C16 H36 N4)] [Cu (C10 H4 N2 O6)], 2H2 O'
_chemical_formula_moiety         'C16 H36 N4 Ni 2+, C10 H4 N2 Cu O6 2-, 2H2 O'
_chemical_formula_sum            'C26 H44 Cu N6 Ni O8'
_chemical_formula_weight         690.92
_chemical_name_systematic
;
(meso-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-
κ⁴N)nickel(II) [N,N-o-phenylenebis(oxamato)-κ⁴O,N,N',O']cuprate(II)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.241(5)
_cell_angle_beta                 110.245(5)
_cell_angle_gamma                99.343(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0629(8)
_cell_length_b                   12.4020(8)
_cell_length_c                   12.8630(8)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.09
_cell_measurement_theta_min      4.77
_cell_volume                     1478.26(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       ω-2θ
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6239
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0290
_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)+(0.0197P)²+3.4692P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3616
_reflns_number_total             5202
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng6053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1478.26(18)
_cod_database_code               2204550
_cod_database_fobs_code          2204550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.12119(5) 0.23869(4) 0.49468(4) 0.03398(12) Uani d . 1 Cu
Ni1 0.5000 0.5000 0.5000 0.02631(15) Uani d S 1 Ni
Ni2 0.0000 0.0000 0.0000 0.02949(16) Uani d S 1 Ni
O1 0.1632(3) 0.3176(2) 0.3773(2) 0.0475(7) Uani d . 1 O
O2 0.2807(3) 0.2978(2) 0.6307(2) 0.0453(7) Uani d . 1 O
O3 0.1051(3) 0.1147(2) 0.7694(2) 0.0508(7) Uani d . 1 O
O4 0.3485(3) 0.2791(3) 0.8125(2) 0.0652(9) Uani d . 1 O
O5 0.0566(3) 0.3326(3) 0.1976(2) 0.0624(9) Uani d . 1 O
O6 -0.1600(3) 0.1579(2) 0.1864(2) 0.0535(8) Uani d . 1 O
N1 -0.0544(3) 0.1739(2) 0.3798(2) 0.0311(6) Uani d . 1 N
N2 0.0427(3) 0.1551(2) 0.5863(2) 0.0272(6) Uani d . 1 N
N3 0.3305(3) 0.5367(2) 0.3892(2) 0.0304(6) Uani d . 1 N
H3n 0.2613 0.4754 0.3763 0.036 Uiso calc R 1 H
N4 0.4294(3) 0.5186(2) 0.6224(2) 0.0318(7) Uani d . 1 N
H4n 0.3796 0.4512 0.6249 0.038 Uiso calc R 1 H
N5 0.1009(3) -0.1244(3) 0.0215(2) 0.0334(7) Uani d . 1 N
H5n 0.0947 -0.1497 -0.0477 0.040 Uiso calc R 1 H
N6 0.1697(3) 0.1050(2) 0.0059(2) 0.0330(7) Uani d . 1 N
H6n 0.1775 0.0921 -0.0617 0.040 Uiso calc R 1 H
C1 -0.0669(4) 0.1967(3) 0.2766(3) 0.0366(8) Uani d . 1 C
C2 0.0609(5) 0.2893(3) 0.2821(4) 0.0441(10) Uani d . 1 C
C3 0.2646(4) 0.2541(3) 0.7167(3) 0.0434(10) Uani d . 1 C
C4 0.1272(4) 0.1639(3) 0.6944(3) 0.0334(8) Uani d . 1 C
C5 -0.0915(4) 0.0892(3) 0.5313(3) 0.0291(7) Uani d . 1 C
C6 -0.1726(4) 0.0189(3) 0.5771(3) 0.0373(9) Uani d . 1 C
H6 -0.1370 0.0113 0.6530 0.045 Uiso calc R 1 H
C7 -0.3067(4) -0.0402(3) 0.5105(4) 0.0468(10) Uani d . 1 C
H7 -0.3606 -0.0873 0.5419 0.056 Uiso calc R 1 H
C8 -0.3610(4) -0.0296(3) 0.3967(3) 0.0447(10) Uani d . 1 C
H8 -0.4516 -0.0688 0.3527 0.054 Uiso calc R 1 H
C9 -0.2801(4) 0.0396(3) 0.3489(3) 0.0384(9) Uani d . 1 C
H9 -0.3159 0.0458 0.2728 0.046 Uiso calc R 1 H
C10 -0.1461(3) 0.0992(3) 0.4149(3) 0.0267(7) Uani d . 1 C
C11 0.3544(4) 0.5455(3) 0.2809(3) 0.0433(9) Uani d . 1 C
H11A 0.2628 0.5317 0.2191 0.052 Uiso calc R 1 H
H11B 0.4055 0.6184 0.2793 0.052 Uiso calc R 1 H
C12 0.5585(4) 0.5386(4) 0.7273(3) 0.0471(10) Uani d . 1 C
H12A 0.6138 0.6120 0.7343 0.057 Uiso calc R 1 H
H12B 0.5297 0.5310 0.7916 0.057 Uiso calc R 1 H
C13 0.2635(4) 0.6278(3) 0.4173(3) 0.0396(9) Uani d . 1 C
C14 0.2149(4) 0.5956(3) 0.5125(3) 0.0416(9) Uani d . 1 C
H14A 0.1576 0.5219 0.4920 0.050 Uiso calc R 1 H
H14B 0.1518 0.6443 0.5201 0.050 Uiso calc R 1 H
C15 0.3319(4) 0.5974(3) 0.6260(3) 0.0420(9) Uani d . 1 C
H15 0.3904 0.6716 0.6462 0.050 Uiso calc R 1 H
C16 0.1298(5) 0.6400(4) 0.3199(4) 0.0681(14) Uani d . 1 C
H16A 0.1575 0.6648 0.2593 0.102 Uiso calc R 1 H
H16B 0.0824 0.6926 0.3427 0.102 Uiso calc R 1 H
H16C 0.0653 0.5703 0.2963 0.102 Uiso calc R 1 H
C17 0.3767(6) 0.7343(3) 0.4498(4) 0.0629(13) Uani d . 1 C
H17A 0.4631 0.7223 0.5065 0.094 Uiso calc R 1 H
H17B 0.3398 0.7913 0.4776 0.094 Uiso calc R 1 H
H17C 0.3980 0.7559 0.3855 0.094 Uiso calc R 1 H
C18 0.2647(6) 0.5727(4) 0.7147(4) 0.0683(14) Uani d . 1 C
H18A 0.2049 0.5009 0.6957 0.102 Uiso calc R 1 H
H18B 0.2072 0.6265 0.7181 0.102 Uiso calc R 1 H
H18C 0.3398 0.5752 0.7859 0.102 Uiso calc R 1 H
C19 0.0136(4) -0.2140(3) 0.0580(3) 0.0432(9) Uani d . 1 C
H19A 0.0405 -0.2839 0.0462 0.052 Uiso calc R 1 H
H19B 0.0311 -0.1994 0.1367 0.052 Uiso calc R 1 H
C20 0.1413(4) 0.2183(3) 0.0084(4) 0.0484(10) Uani d . 1 C
H20A 0.2014 0.2651 -0.0231 0.058 Uiso calc R 1 H
H20B 0.1632 0.2480 0.0846 0.058 Uiso calc R 1 H
C21 0.2569(4) -0.1118(3) 0.0931(3) 0.0411(9) Uani d . 1 C
H21 0.2646 -0.0982 0.1708 0.049 Uiso calc R 1 H
C22 0.3459(4) -0.0161(3) 0.0676(3) 0.0385(9) Uani d . 1 C
H22A 0.3337 -0.0272 -0.0105 0.046 Uiso calc R 1 H
H22B 0.4463 -0.0165 0.1105 0.046 Uiso calc R 1 H
C23 0.3165(4) 0.0975(3) 0.0896(3) 0.0374(9) Uani d . 1 C
C24 0.3145(5) -0.2167(4) 0.0827(4) 0.0585(12) Uani d . 1 C
H24A 0.3034 -0.2343 0.0064 0.088 Uiso calc R 1 H
H24B 0.2617 -0.2759 0.1066 0.088 Uiso calc R 1 H
H24C 0.4148 -0.2057 0.1285 0.088 Uiso calc R 1 H
C25 0.4326(4) 0.1835(4) 0.0755(4) 0.0520(11) Uani d . 1 C
H25A 0.5252 0.1750 0.1261 0.078 Uiso calc R 1 H
H25B 0.4158 0.2554 0.0911 0.078 Uiso calc R 1 H
H25C 0.4303 0.1747 0.0004 0.078 Uiso calc R 1 H
C26 0.3130(5) 0.1155(4) 0.2066(3) 0.0526(11) Uani d . 1 C
H26A 0.2333 0.0653 0.2128 0.079 Uiso calc R 1 H
H26B 0.3020 0.1896 0.2204 0.079 Uiso calc R 1 H
H26C 0.4014 0.1029 0.2604 0.079 Uiso calc R 1 H
O1w -0.1012(5) 0.4764(3) 0.0514(4) 0.0994(13) Uani d D 1 O
H1w -0.098(7) 0.411(2) 0.065(6) 0.119 Uiso d D 1 H
O2w 0.3571(7) 0.4477(6) 0.9717(6) 0.0856(16) Uani d PD 0.592(5) O
H2w 0.275(4) 0.463(8) 0.959(7) 0.103 Uiso d PD 0.592(5) H
H3w 0.359(9) 0.405(7) 0.920(5) 0.103 Uiso d PD 0.592(5) H
O2w' 0.4167(11) 0.5625(8) 1.0335(9) 0.0856(16) Uani d PD 0.408(5) O
H4w 0.504(3) 0.595(8) 1.064(8) 0.103 Uiso d PD 0.408(5) H
H5w 0.412(7) 0.500(5) 1.003(12) 0.103 Uiso d PD 0.408(5) H
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'
Ni Ni 0.3393 1.1124 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N2 . . 83.86(12) yes
N1 Cu1 O1 . . 84.83(12) yes
N1 Cu1 O2 . . 169.13(12) yes
N2 Cu1 O1 . . 168.43(12) yes
N2 Cu1 O2 . . 85.96(11) yes
O1 Cu1 O2 . . 105.14(12) yes
N3 Ni1 N3 . 2_666 180.0 no
N3 Ni1 N4 . . 93.72(12) yes
N3 Ni1 N4 2_666 2_666 93.72(12) no
N3 Ni1 N4 . 2_666 86.28(12) yes
N3 Ni1 N4 2_666 . 86.28(12) no
N4 Ni1 N4 . 2_666 180.0 no
N5 Ni2 N5 . 2 180.0 no
N5 Ni2 N6 . . 93.62(12) yes
N5 Ni2 N6 . 2 86.38(12) yes
N6 Ni2 N6 . 2 180.0 no
N6 Ni2 N5 2 2 93.62(12) no
N5 Ni2 N6 2 . 86.38(12) no
C2 O1 Cu1 . . 111.5(2) no
C3 O2 Cu1 . . 111.6(2) no
C1 N1 C10 . . 129.2(3) no
C1 N1 Cu1 . . 116.2(2) no
C10 N1 Cu1 . . 114.2(2) no
C4 N2 C5 . . 129.2(3) no
C4 N2 Cu1 . . 115.6(2) no
C5 N2 Cu1 . . 115.2(2) no
C11 N3 C13 . . 112.8(3) no
C11 N3 Ni1 . . 109.4(2) no
C13 N3 Ni1 . . 119.9(2) no
C11 N3 H3n . . 104.4 no
C13 N3 H3n . . 104.4 no
Ni1 N3 H3n . . 104.4 no
C12 N4 C15 . . 109.6(3) no
C12 N4 Ni1 . . 106.6(2) no
C15 N4 Ni1 . . 123.6(2) no
C12 N4 H4n . . 105.2 no
C15 N4 H4n . . 105.2 no
Ni1 N4 H4n . . 105.2 no
C19 N5 C21 . . 109.6(3) no
C19 N5 Ni2 . . 107.4(2) no
C21 N5 Ni2 . . 122.0(2) no
C19 N5 H5n . . 105.6 no
C21 N5 H5n . . 105.6 no
Ni2 N5 H5n . . 105.6 no
C20 N6 C23 . . 111.6(3) no
C20 N6 Ni2 . . 110.3(2) no
C23 N6 Ni2 . . 119.7(2) no
C20 N6 H6n . . 104.6 no
C23 N6 H6n . . 104.6 no
Ni2 N6 H6n . . 104.6 no
O6 C1 N1 . . 130.3(4) no
O6 C1 C2 . . 120.4(3) no
N1 C1 C2 . . 109.3(3) no
O5 C2 O1 . . 124.0(4) no
O5 C2 C1 . . 118.7(4) no
O1 C2 C1 . . 117.3(3) no
O4 C3 O2 . . 124.6(4) no
O4 C3 C4 . . 118.6(4) no
O2 C3 C4 . . 116.9(3) no
O3 C4 N2 . . 128.5(3) no
O3 C4 C3 . . 121.8(3) no
N2 C4 C3 . . 109.6(3) no
C6 C5 N2 . . 127.5(3) no
C6 C5 C10 . . 119.4(3) no
N2 C5 C10 . . 113.1(3) no
C5 C6 C7 . . 120.3(3) no
C5 C6 H6 . . 119.9 no
C7 C6 H6 . . 119.9 no
C6 C7 C8 . . 120.4(4) no
C6 C7 H7 . . 119.8 no
C8 C7 H7 . . 119.8 no
C9 C8 C7 . . 120.2(4) no
C9 C8 H8 . . 119.9 no
C7 C8 H8 . . 119.9 no
C10 C9 C8 . . 119.9(3) no
C10 C9 H9 . . 120.1 no
C8 C9 H9 . . 120.1 no
C9 C10 N1 . . 126.5(3) no
C9 C10 C5 . . 119.9(3) no
N1 C10 C5 . . 113.6(3) no
C12 C11 N3 2_666 . 106.8(3) no
C12 C11 H11A 2_666 . 110.4 no
N3 C11 H11A . . 110.4 no
C12 C11 H11B 2_666 . 110.4 no
N3 C11 H11B . . 110.4 no
H11A C11 H11B . . 108.6 no
C11 C12 N4 2_666 . 106.1(3) no
C11 C12 H12A 2_666 . 110.5 no
N4 C12 H12A . . 110.5 no
C11 C12 H12B 2_666 . 110.5 no
N4 C12 H12B . . 110.5 no
H12A C12 H12B . . 108.7 no
N3 C13 C14 . . 107.0(3) no
N3 C13 C16 . . 111.0(3) no
C14 C13 C16 . . 107.2(3) no
N3 C13 C17 . . 108.5(3) no
C14 C13 C17 . . 111.9(3) no
C16 C13 C17 . . 111.2(4) no
C13 C14 C15 . . 117.1(3) no
C13 C14 H14A . . 108.0 no
C15 C14 H14A . . 108.0 no
C13 C14 H14B . . 108.0 no
C15 C14 H14B . . 108.0 no
H14A C14 H14B . . 107.3 no
N4 C15 C14 . . 111.2(3) no
N4 C15 C18 . . 111.1(3) no
C14 C15 C18 . . 110.5(3) no
N4 C15 H15 . . 107.9 no
C14 C15 H15 . . 107.9 no
C18 C15 H15 . . 107.9 no
C13 C16 H16A . . 109.5 no
C13 C16 H16B . . 109.5 no
H16A C16 H16B . . 109.5 no
C13 C16 H16C . . 109.5 no
H16A C16 H16C . . 109.5 no
H16B C16 H16C . . 109.5 no
C13 C17 H17A . . 109.5 no
C13 C17 H17B . . 109.5 no
H17A C17 H17B . . 109.5 no
C13 C17 H17C . . 109.5 no
H17A C17 H17C . . 109.5 no
H17B C17 H17C . . 109.5 no
C15 C18 H18A . . 109.5 no
C15 C18 H18B . . 109.5 no
H18A C18 H18B . . 109.5 no
C15 C18 H18C . . 109.5 no
H18A C18 H18C . . 109.5 no
H18B C18 H18C . . 109.5 no
C20 C19 N5 2 . 108.2(3) no
C20 C19 H19A 2 . 110.1 no
N5 C19 H19A . . 110.1 no
C20 C19 H19B 2 . 110.1 no
N5 C19 H19B . . 110.1 no
H19A C19 H19B . . 108.4 no
N6 C20 C19 . 2 107.9(3) no
N6 C20 H20A . . 110.1 no
C19 C20 H20A 2 . 110.1 no
N6 C20 H20B . . 110.1 no
C19 C20 H20B 2 . 110.1 no
H20A C20 H20B . . 108.4 no
C22 C21 N5 . . 111.5(3) no
C22 C21 C24 . . 110.8(3) no
N5 C21 C24 . . 111.4(3) no
C22 C21 H21 . . 107.6 no
N5 C21 H21 . . 107.6 no
C24 C21 H21 . . 107.6 no
C21 C22 C23 . . 117.7(3) no
C21 C22 H22A . . 107.9 no
C23 C22 H22A . . 107.9 no
C21 C22 H22B . . 107.9 no
C23 C22 H22B . . 107.9 no
H22A C22 H22B . . 107.2 no
C25 C23 N6 . . 110.5(3) no
C25 C23 C22 . . 109.2(3) no
N6 C23 C22 . . 107.6(3) no
C25 C23 C26 . . 109.8(3) no
N6 C23 C26 . . 108.5(3) no
C22 C23 C26 . . 111.3(3) no
C21 C24 H24A . . 109.5 no
C21 C24 H24B . . 109.5 no
H24A C24 H24B . . 109.5 no
C21 C24 H24C . . 109.5 no
H24A C24 H24C . . 109.5 no
H24B C24 H24C . . 109.5 no
C23 C25 H25A . . 109.5 no
C23 C25 H25B . . 109.5 no
H25A C25 H25B . . 109.5 no
C23 C25 H25C . . 109.5 no
H25A C25 H25C . . 109.5 no
H25B C25 H25C . . 109.5 no
C23 C26 H26A . . 109.5 no
C23 C26 H26B . . 109.5 no
H26A C26 H26B . . 109.5 no
C23 C26 H26C . . 109.5 no
H26A C26 H26C . . 109.5 no
H26B C26 H26C . . 109.5 no
H2w O2w H3w . . 112.4(19) no
H4w O2w' H5w . . 110.5(19) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.895(3) yes
Cu1 N2 . 1.887(3) yes
Cu1 O1 . 1.959(3) yes
Cu1 O2 . 1.936(2) yes
Ni1 N3 2_666 1.941(3) no
Ni1 N3 . 1.941(3) yes
Ni1 N4 2_666 1.959(3) no
Ni1 N4 . 1.959(3) yes
Ni2 N5 . 1.959(3) yes
Ni2 N6 . 1.949(3) yes
Ni2 N6 2 1.949(3) no
Ni2 N5 2 1.959(3) no
O1 C2 . 1.289(5) no
O2 C3 . 1.299(5) no
O3 C4 . 1.226(4) no
O4 C3 . 1.222(4) no
O5 C2 . 1.221(5) no
O6 C1 . 1.230(4) no
N1 C1 . 1.335(4) no
N1 C10 . 1.399(4) no
N2 C4 . 1.345(4) no
N2 C5 . 1.388(4) no
N3 C11 . 1.499(5) no
N3 C13 . 1.499(4) no
N3 H3n . 0.9100 no
N4 C12 . 1.491(5) no
N4 C15 . 1.503(4) no
N4 H4n . 0.9100 no
N5 C19 . 1.496(5) no
N5 C21 . 1.498(4) no
N5 H5n . 0.9100 no
N6 C20 . 1.480(5) no
N6 C23 . 1.518(4) no
N6 H6n . 0.9100 no
C1 C2 . 1.559(5) no
C3 C4 . 1.563(5) no
C5 C6 . 1.385(5) no
C5 C10 . 1.423(5) no
C6 C7 . 1.386(5) no
C6 H6 . 0.9300 no
C7 C8 . 1.394(6) no
C7 H7 . 0.9300 no
C8 C9 . 1.392(5) no
C8 H8 . 0.9300 no
C9 C10 . 1.386(5) no
C9 H9 . 0.9300 no
C11 C12 2_666 1.490(5) no
C11 H11A . 0.9700 no
C11 H11B . 0.9700 no
C12 C11 2_666 1.490(5) no
C12 H12A . 0.9700 no
C12 H12B . 0.9700 no
C13 C14 . 1.512(5) no
C13 C16 . 1.522(6) no
C13 C17 . 1.535(6) no
C14 C15 . 1.522(5) no
C14 H14A . 0.9700 no
C14 H14B . 0.9700 no
C15 C18 . 1.533(5) no
C15 H15 . 0.9800 no
C16 H16A . 0.9600 no
C16 H16B . 0.9600 no
C16 H16C . 0.9600 no
C17 H17A . 0.9600 no
C17 H17B . 0.9600 no
C17 H17C . 0.9600 no
C18 H18A . 0.9600 no
C18 H18B . 0.9600 no
C18 H18C . 0.9600 no
C19 C20 2 1.487(5) no
C19 H19A . 0.9700 no
C19 H19B . 0.9700 no
C20 C19 2 1.487(5) no
C20 H20A . 0.9700 no
C20 H20B . 0.9700 no
C21 C22 . 1.486(5) no
C21 C24 . 1.527(6) no
C21 H21 . 0.9800 no
C22 C23 . 1.521(5) no
C22 H22A . 0.9700 no
C22 H22B . 0.9700 no
C23 C25 . 1.514(5) no
C23 C26 . 1.527(5) no
C24 H24A . 0.9600 no
C24 H24B . 0.9600 no
C24 H24C . 0.9600 no
C25 H25A . 0.9600 no
C25 H25B . 0.9600 no
C25 H25C . 0.9600 no
C26 H26A . 0.9600 no
C26 H26B . 0.9600 no
C26 H26C . 0.9600 no
O1w H1w . 0.841(10) no
O2w H2w . 0.840(10) no
O2w H3w . 0.838(10) no
O2w' H4w . 0.848(10) no
O2w' H5w . 0.847(10) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3n O1 . 0.91 2.05 2.923(4) 161 yes
N4 H4n O2 . 0.91 2.02 2.924(4) 176 yes
N6 H6n O3 1_554 0.91 2.09 2.894(4) 148 yes
N5 H5n O6 2 0.91 2.11 2.962(4) 156 yes
O1w H1w O5 . 0.841(10) 2.25(5) 2.891(5) 134(6) yes
O2w H3w O4 . 0.838(10) 2.01(2) 2.838(7) 168(10) yes
O2w' H4w O4 2_667 0.848(10) 2.14(2) 2.884(10) 146(4) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 Cu1 O1 C2 . . -13.7(8)
N1 Cu1 O1 C2 . . -1.4(3)
O2 Cu1 O1 C2 . . -177.0(3)
N2 Cu1 O2 C3 . . 1.7(3)
N1 Cu1 O2 C3 . . 22.3(8)
O1 Cu1 O2 C3 . . 178.4(2)
N2 Cu1 N1 C1 . . -175.6(3)
O2 Cu1 N1 C1 . . 163.8(6)
O1 Cu1 N1 C1 . . 6.9(3)
N2 Cu1 N1 C10 . . -2.1(2)
O2 Cu1 N1 C10 . . -22.8(8)
O1 Cu1 N1 C10 . . -179.7(2)
N1 Cu1 N2 C4 . . 178.9(3)
O2 Cu1 N2 C4 . . -4.9(2)
O1 Cu1 N2 C4 . . -168.7(5)
N1 Cu1 N2 C5 . . 1.8(2)
O2 Cu1 N2 C5 . . 178.0(2)
O1 Cu1 N2 C5 . . 14.2(7)
N4 Ni1 N3 C11 2_666 . -7.4(2)
N4 Ni1 N3 C11 . . 172.6(2)
N4 Ni1 N3 C13 2_666 . -139.9(3)
N4 Ni1 N3 C13 . . 40.1(3)
N3 Ni1 N4 C12 2_666 . 21.7(2)
N3 Ni1 N4 C12 . . -158.3(2)
N3 Ni1 N4 C15 2_666 . 149.9(3)
N3 Ni1 N4 C15 . . -30.1(3)
N6 Ni2 N5 C19 . . 161.9(2)
N6 Ni2 N5 C19 2 . -18.1(2)
N6 Ni2 N5 C21 . . 34.3(3)
N6 Ni2 N5 C21 2 . -145.7(3)
N5 Ni2 N6 C20 2 . 8.2(2)
N5 Ni2 N6 C20 . . -171.8(2)
N5 Ni2 N6 C23 2 . 139.8(3)
N5 Ni2 N6 C23 . . -40.2(3)
C10 N1 C1 O6 . . -0.9(6)
Cu1 N1 C1 O6 . . 171.4(3)
C10 N1 C1 C2 . . 178.0(3)
Cu1 N1 C1 C2 . . -9.7(4)
Cu1 O1 C2 O5 . . 174.4(3)
Cu1 O1 C2 C1 . . -3.6(4)
O6 C1 C2 O5 . . 9.7(6)
N1 C1 C2 O5 . . -169.3(4)
O6 C1 C2 O1 . . -172.2(4)
N1 C1 C2 O1 . . 8.8(5)
Cu1 O2 C3 O4 . . -178.2(3)
Cu1 O2 C3 C4 . . 1.4(4)
C5 N2 C4 O3 . . 0.6(6)
Cu1 N2 C4 O3 . . -176.0(3)
C5 N2 C4 C3 . . -177.0(3)
Cu1 N2 C4 C3 . . 6.4(4)
O4 C3 C4 O3 . . -3.3(5)
O2 C3 C4 O3 . . 177.1(3)
O4 C3 C4 N2 . . 174.5(3)
O2 C3 C4 N2 . . -5.1(4)
C4 N2 C5 C6 . . 2.4(6)
Cu1 N2 C5 C6 . . 179.0(3)
C4 N2 C5 C10 . . -177.8(3)
Cu1 N2 C5 C10 . . -1.2(4)
N2 C5 C6 C7 . . 178.9(3)
C10 C5 C6 C7 . . -0.9(5)
C5 C6 C7 C8 . . 0.1(6)
C6 C7 C8 C9 . . 0.8(6)
C7 C8 C9 C10 . . -0.9(6)
C8 C9 C10 N1 . . -178.1(3)
C8 C9 C10 C5 . . 0.2(5)
C1 N1 C10 C9 . . -7.1(6)
Cu1 N1 C10 C9 . . -179.5(3)
C1 N1 C10 C5 . . 174.5(3)
Cu1 N1 C10 C5 . . 2.0(4)
C6 C5 C10 C9 . . 0.7(5)
N2 C5 C10 C9 . . -179.1(3)
C6 C5 C10 N1 . . 179.3(3)
N2 C5 C10 N1 . . -0.6(4)
C13 N3 C11 C12 . 2_666 171.2(3)
Ni1 N3 C11 C12 . 2_666 35.1(3)
C15 N4 C12 C11 . 2_666 177.6(3)
Ni1 N4 C12 C11 . 2_666 -46.4(3)
C11 N3 C13 C14 . . 167.4(3)
Ni1 N3 C13 C14 . . -61.6(3)
C11 N3 C13 C16 . . 50.7(4)
Ni1 N3 C13 C16 . . -178.3(3)
C11 N3 C13 C17 . . -71.7(4)
Ni1 N3 C13 C17 . . 59.3(4)
N3 C13 C14 C15 . . 71.1(4)
C16 C13 C14 C15 . . -169.8(4)
C17 C13 C14 C15 . . -47.6(4)
C12 N4 C15 C14 . . 168.7(3)
Ni1 N4 C15 C14 . . 41.8(4)
C12 N4 C15 C18 . . -67.8(4)
Ni1 N4 C15 C18 . . 165.3(3)
C13 C14 C15 N4 . . -61.1(4)
C13 C14 C15 C18 . . 175.0(3)
C21 N5 C19 C20 . 2 175.4(3)
Ni2 N5 C19 C20 . 2 41.0(4)
C23 N6 C20 C19 . 2 -168.6(3)
Ni2 N6 C20 C19 . 2 -33.0(4)
C19 N5 C21 C22 . . -174.1(3)
Ni2 N5 C21 C22 . . -47.5(4)
C19 N5 C21 C24 . . 61.5(4)
Ni2 N5 C21 C24 . . -171.9(2)
N5 C21 C22 C23 . . 63.6(4)
C24 C21 C22 C23 . . -171.6(3)
C20 N6 C23 C25 . . -51.7(4)
Ni2 N6 C23 C25 . . 177.4(3)
C20 N6 C23 C22 . . -170.7(3)
Ni2 N6 C23 C22 . . 58.3(3)
C20 N6 C23 C26 . . 68.8(4)
Ni2 N6 C23 C26 . . -62.2(4)
C21 C22 C23 C25 . . 171.3(3)
C21 C22 C23 N6 . . -68.8(4)
C21 C22 C23 C26 . . 49.9(4)
