#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012251.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_2012251
loop_
_publ_author_name
'Cai, Jiwen'
'Feng, Xiao-Long'
'Hu, Xiao-Peng'
_publ_section_title
;
 Diaquabis(ethylenediamine)copper(II)
 bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate)
 tetrahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1168
_journal_page_last               1170
_journal_paper_doi               10.1107/S0108270101013324
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (H2 O)2] [Ni (C2 H8 N2)3] (C10 H6 S2 O6)3, 4H2O'
_chemical_formula_moiety
'C4 H20 O2 Cu N4 2+, 2C6 H24 N6 Ni 2+, 3C10 H6 O6 S2 2-, 4H2 O'
_chemical_formula_sum            'C46 H94 Cu N16 Ni2 O24 S6'
_chemical_formula_weight         1628.69
_chemical_name_common            '[Cu(en)2(H2O)2][Ni(en)3]2(2,6nds)3.4H2O'
_chemical_name_systematic
;
Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)]
tris(naphthalene-2,6-disulfonate) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.553(2)
_cell_angle_beta                 105.950(2)
_cell_angle_gamma                115.017(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8728(17)
_cell_length_b                   12.5961(17)
_cell_length_c                   13.903(2)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      3.59
_cell_volume                     1786.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10504
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             855
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .832
_refine_diff_density_min         -.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          .0437
_refine_ls_R_factor_gt           .0369
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0722P)²+0.1603P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1114
_reflns_number_gt                6452
_reflns_number_total             7625
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1340.cif
_cod_data_source_block           I
_cod_database_code               2012251
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni .36628(3) .21376(2) .07287(2) .02656(9) Uani d . 1 . . Ni
Cu .0000 .0000 .5000 .03281(11) Uani d S 1 . . Cu
N1 .5273(2) .34898(18) .04109(17) .0375(4) Uani d . 1 . . N
H1A .4985 .3751 -.0158 .045 Uiso calc R 1 . . H
H1B .5703 .4107 .0925 .045 Uiso calc R 1 . . H
N2 .4427(2) .10579(19) .02091(18) .0428(5) Uani d . 1 . . N
H2A .4845 .0822 .0737 .051 Uiso calc R 1 . . H
H2B .3772 .0408 -.0219 .051 Uiso calc R 1 . . H
N3 .4843(2) .2436(2) .22753(17) .0453(5) Uani d . 1 . . N
H3A .5416 .2133 .2324 .054 Uiso calc R 1 . . H
H3B .5295 .3220 .2517 .054 Uiso calc R 1 . . H
N4 .2289(2) .07636(19) .12478(17) .0426(5) Uani d . 1 . . N
H4A .1646 .0949 .1285 .051 Uiso calc R 1 . . H
H4B .1926 .0078 .0813 .051 Uiso calc R 1 . . H
N5 .2933(2) .33609(18) .09834(17) .0392(5) Uani d . 1 . . N
H5A .2361 .3071 .1332 .047 Uiso calc R 1 . . H
H5B .3593 .4058 .1338 .047 Uiso calc R 1 . . H
N6 .2267(2) .17443(19) -.07312(16) .0418(5) Uani d . 1 . . N
H6A .2680 .2016 -.1192 .050 Uiso calc R 1 . . H
H6B .1778 .0953 -.0914 .050 Uiso calc R 1 . . H
N7 .1872(2) .10808(19) .50631(17) .0400(5) Uani d . 1 . . N
H7A .2359 .1444 .5705 .048 Uiso calc R 1 . . H
H7B .2230 .0655 .4849 .048 Uiso calc R 1 . . H
N8 -.0402(2) .12789(19) .43642(17) .0411(5) Uani d . 1 . . N
H8A -.0804 .1039 .3692 .049 Uiso calc R 1 . . H
H8B -.0936 .1429 .4636 .049 Uiso calc R 1 . . H
S1 .21325(6) .80107(5) .37848(5) .03907(15) Uani d . 1 . . S
S2 .36588(6) .38926(5) -.24928(4) .03547(14) Uani d . 1 . . S
S3 -.06277(6) .19233(5) .14166(5) .03416(14) Uani d . 1 . . S
C1 .6152(3) .3005(2) .0279(3) .0493(7) Uani d . 1 . . C
H1C .6694 .2984 .0936 .059 Uiso calc R 1 . . H
H1D .6722 .3504 -.0078 .059 Uiso calc R 1 . . H
C2 .5347(3) .1775(3) -.0316(3) .0528(7) Uani d . 1 . . C
H2C .4864 .1804 -.0994 .063 Uiso calc R 1 . . H
H2D .5913 .1419 -.0373 .063 Uiso calc R 1 . . H
C3 .3949(3) .1843(3) .2854(2) .0562(7) Uani d . 1 . . C
H3C .3493 .2298 .2951 .067 Uiso calc R 1 . . H
H3D .4439 .1778 .3516 .067 Uiso calc R 1 . . H
C4 .2982(3) .0627(3) .2265(2) .0584(8) Uani d . 1 . . C
H4C .3436 .0158 .2198 .070 Uiso calc R 1 . . H
H4D .2358 .0222 .2617 .070 Uiso calc R 1 . . H
C5 .2273(3) .3521(2) -.0039(2) .0436(6) Uani d . 1 . . C
H5C .2922 .4011 -.0340 .052 Uiso calc R 1 . . H
H5D .1739 .3913 .0017 .052 Uiso calc R 1 . . H
C6 .1426(3) .2319(3) -.0693(2) .0472(6) Uani d . 1 . . C
H6C .0750 .1840 -.0410 .057 Uiso calc R 1 . . H
H6D .1007 .2404 -.1371 .057 Uiso calc R 1 . . H
C7 .1835(3) .1970(2) .4401(2) .0445(6) Uani d . 1 . . C
H7C .1576 .1624 .3697 .053 Uiso calc R 1 . . H
H7D .2693 .2644 .4572 .053 Uiso calc R 1 . . H
C8 .0852(3) .2363(2) .4560(2) .0468(6) Uani d . 1 . . C
H8C .1146 .2770 .5250 .056 Uiso calc R 1 . . H
H8D .0745 .2901 .4098 .056 Uiso calc R 1 . . H
C9 .2037(3) .6940(2) .5479(2) .0430(6) Uani d . 1 . . C
H9A .2823 .7605 .5806 .052 Uiso calc R 1 . . H
C10 .1404(2) .6837(2) .44358(19) .0357(5) Uani d . 1 . . C
C11 .0253(2) .5882(2) .3943(2) .0399(5) Uani d . 1 . . C
H11A -.0164 .5836 .3260 .048 Uiso calc R 1 . . H
C12 -.0322(2) .4940(2) .44738(18) .0352(5) Uani d . 1 . . C
C13 -.1508(3) .3928(2) .3990(2) .0443(6) Uani d . 1 . . C
H13A -.1933 .3850 .3303 .053 Uiso calc R 1 . . H
C14 .0972(3) .5439(2) .1376(2) .0421(6) Uani d . 1 . . C
H14A .1561 .6125 .1842 .051 Uiso calc R 1 . . H
C15 .0622(3) .4359(2) .1686(2) .0424(6) Uani d . 1 . . C
H15A .0966 .4313 .2361 .051 Uiso calc R 1 . . H
C16 -.0270(2) .3303(2) .09771(18) .0322(5) Uani d . 1 . . C
C17 -.0788(2) .3362(2) -.00084(18) .0333(5) Uani d . 1 . . C
H17A -.1373 .2665 -.0463 .040 Uiso calc R 1 . . H
C18 -.0450(2) .44751(19) -.03554(17) .0305(5) Uani d . 1 . . C
C19 .5805(3) .4116(2) -.4331(2) .0420(6) Uani d . 1 . . C
H19A .6402 .3842 -.4388 .050 Uiso calc R 1 . . H
C20 .5274(3) .3859(2) -.35629(19) .0423(6) Uani d . 1 . . C
H20A .5509 .3415 -.3096 .051 Uiso calc R 1 . . H
C21 .4364(2) .4271(2) -.34839(17) .0328(5) Uani d . 1 . . C
C22 .4000(2) .4919(2) -.41517(18) .0338(5) Uani d . 1 . . C
H22A .3395 .5177 -.4083 .041 Uiso calc R 1 . . H
C23 .4542(2) .5205(2) -.49595(17) .0315(5) Uani d . 1 . . C
O1 .1108(2) .78786(19) .28635(16) .0584(5) Uani d . 1 . . O
O2 .2545(2) .90896(17) .44618(17) .0570(5) Uani d . 1 . . O
O3 .3179(2) .78567(19) .3591(2) .0609(6) Uani d . 1 . . O
O4 .2938(2) .4564(2) -.24912(17) .0647(6) Uani d . 1 . . O
O5 .2881(2) .26169(17) -.27142(15) .0572(6) Uani d . 1 . . O
O6 .47544(19) .42403(18) -.15732(13) .0519(5) Uani d . 1 . . O
O7 .0621(2) .18836(19) .17594(19) .0585(6) Uani d . 1 . . O
O8 -.1578(2) .10152(16) .05693(15) .0612(6) Uani d . 1 . . O
O9 -.11238(19) .19707(17) .22495(15) .0480(4) Uani d . 1 . . O
OW1 .5665(2) -.0394(3) .3649(2) .0901(9) Uani d . 1 . . O
HW1 .4837 -.0951 .3538 .050 Uiso d . 1 . . H
HW2 .6025 .0007 .4317 .050 Uiso d . 1 . . H
OW2 .6221(2) .0891(2) .21314(19) .0670(6) Uani d . 1 . . O
HW3 .7007 .1163 .2156 .050 Uiso d . 1 . . H
HW4 .6051 .0442 .2574 .050 Uiso d . 1 . . H
OW3 -.03042(19) -.08810(19) .33016(17) .0581(5) Uani d . 1 . . O
HW5 .0230 -.1215 .3229 .050 Uiso d . 1 . . H
HW6 -.1119 -.1495 .3049 .050 Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .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 Ni N4 . . 170.59(9) no
N1 Ni N6 . . 97.23(9) no
N4 Ni N6 . . 91.59(9) no
N1 Ni N5 . . 91.25(8) no
N4 Ni N5 . . 93.20(8) no
N6 Ni N5 . . 82.13(9) no
N1 Ni N2 . . 81.24(8) no
N4 Ni N2 . . 95.49(9) no
N6 Ni N2 . . 90.42(9) no
N5 Ni N2 . . 168.70(8) no
N1 Ni N3 . . 89.98(9) no
N4 Ni N3 . . 81.40(9) no
N6 Ni N3 . . 172.13(9) no
N5 Ni N3 . . 94.62(9) no
N2 Ni N3 . . 93.81(9) no
N8 Cu N8 . 2_556 180.0 no
N8 Cu N7 . 2_556 95.51(9) no
N8 Cu N7 2_556 2_556 84.49(9) no
N8 Cu N7 . . 84.49(9) no
N8 Cu N7 2_556 . 95.51(9) no
N7 Cu N7 2_556 . 180.0 no
N8 Cu OW3 . . 88.00(8) no
N8 Cu OW3 2_556 . 92.00(8) no
N7 Cu OW3 2_556 . 93.13(8) no
N7 Cu OW3 . . 86.87(8) no
C1 N1 Ni . . 108.87(15) no
C1 N1 H1A . . 109.9 no
Ni N1 H1A . . 109.9 no
C1 N1 H1B . . 109.9 no
Ni N1 H1B . . 109.9 no
H1A N1 H1B . . 108.3 no
C2 N2 Ni . . 107.76(15) no
C2 N2 H2A . . 110.2 no
Ni N2 H2A . . 110.2 no
C2 N2 H2B . . 110.2 no
Ni N2 H2B . . 110.2 no
H2A N2 H2B . . 108.5 no
C3 N3 Ni . . 107.12(17) no
C3 N3 H3A . . 110.3 no
Ni N3 H3A . . 110.3 no
C3 N3 H3B . . 110.3 no
Ni N3 H3B . . 110.3 no
H3A N3 H3B . . 108.5 no
C4 N4 Ni . . 108.51(17) no
C4 N4 H4A . . 110.0 no
Ni N4 H4A . . 110.0 no
C4 N4 H4B . . 110.0 no
Ni N4 H4B . . 110.0 no
H4A N4 H4B . . 108.4 no
C5 N5 Ni . . 105.90(15) no
C5 N5 H5A . . 110.6 no
Ni N5 H5A . . 110.6 no
C5 N5 H5B . . 110.6 no
Ni N5 H5B . . 110.6 no
H5A N5 H5B . . 108.7 no
C6 N6 Ni . . 108.55(16) no
C6 N6 H6A . . 110.0 no
Ni N6 H6A . . 110.0 no
C6 N6 H6B . . 110.0 no
Ni N6 H6B . . 110.0 no
H6A N6 H6B . . 108.4 no
C7 N7 Cu . . 107.69(16) no
C7 N7 H7A . . 110.2 no
Cu N7 H7A . . 110.2 no
C7 N7 H7B . . 110.2 no
Cu N7 H7B . . 110.2 no
H7A N7 H7B . . 108.5 no
C8 N8 Cu . . 108.02(16) no
C8 N8 H8A . . 110.1 no
Cu N8 H8A . . 110.1 no
C8 N8 H8B . . 110.1 no
Cu N8 H8B . . 110.1 no
H8A N8 H8B . . 108.4 no
O3 S1 O2 . . 114.41(14) no
O3 S1 O1 . . 112.90(15) no
O2 S1 O1 . . 111.12(13) no
O3 S1 C10 . . 106.09(12) no
O2 S1 C10 . . 105.12(12) no
O1 S1 C10 . . 106.43(12) no
O4 S2 O5 . . 115.23(15) no
O4 S2 O6 . . 111.94(14) no
O5 S2 O6 . . 111.02(13) no
O4 S2 C21 . . 106.75(12) no
O5 S2 C21 . . 105.70(11) no
O6 S2 C21 . . 105.42(11) no
O8 S3 O9 . . 113.13(13) no
O8 S3 O7 . . 113.79(15) no
O9 S3 O7 . . 111.48(13) no
O8 S3 C16 . . 106.56(12) no
O9 S3 C16 . . 106.27(11) no
O7 S3 C16 . . 104.83(11) no
N1 C1 C2 . . 108.8(2) no
N1 C1 H1C . . 109.9 no
C2 C1 H1C . . 109.9 no
N1 C1 H1D . . 109.9 no
C2 C1 H1D . . 109.9 no
H1C C1 H1D . . 108.3 no
N2 C2 C1 . . 108.8(2) no
N2 C2 H2C . . 109.9 no
C1 C2 H2C . . 109.9 no
N2 C2 H2D . . 109.9 no
C1 C2 H2D . . 109.9 no
H2C C2 H2D . . 108.3 no
N3 C3 C4 . . 108.0(2) no
N3 C3 H3C . . 110.1 no
C4 C3 H3C . . 110.1 no
N3 C3 H3D . . 110.1 no
C4 C3 H3D . . 110.1 no
H3C C3 H3D . . 108.4 no
N4 C4 C3 . . 108.4(2) no
N4 C4 H4C . . 110.0 no
C3 C4 H4C . . 110.0 no
N4 C4 H4D . . 110.0 no
C3 C4 H4D . . 110.0 no
H4C C4 H4D . . 108.4 no
N5 C5 C6 . . 108.7(2) no
N5 C5 H5C . . 109.9 no
C6 C5 H5C . . 109.9 no
N5 C5 H5D . . 109.9 no
C6 C5 H5D . . 109.9 no
H5C C5 H5D . . 108.3 no
N6 C6 C5 . . 108.1(2) no
N6 C6 H6C . . 110.1 no
C5 C6 H6C . . 110.1 no
N6 C6 H6D . . 110.1 no
C5 C6 H6D . . 110.1 no
H6C C6 H6D . . 108.4 no
N7 C7 C8 . . 107.7(2) no
N7 C7 H7C . . 110.2 no
C8 C7 H7C . . 110.2 no
N7 C7 H7D . . 110.2 no
C8 C7 H7D . . 110.2 no
H7C C7 H7D . . 108.5 no
N8 C8 C7 . . 107.0(2) no
N8 C8 H8C . . 110.3 no
C7 C8 H8C . . 110.3 no
N8 C8 H8D . . 110.3 no
C7 C8 H8D . . 110.3 no
H8C C8 H8D . . 108.6 no
C13 C9 C10 2_566 . 120.6(2) no
C13 C9 H9A 2_566 . 119.7 no
C10 C9 H9A . . 119.7 no
C11 C10 C9 . . 120.9(2) no
C11 C10 S1 . . 120.5(2) no
C9 C10 S1 . . 118.53(19) no
C10 C11 C12 . . 120.0(2) no
C10 C11 H11A . . 120.0 no
C12 C11 H11A . . 120.0 no
C13 C12 C12 . 2_566 119.7(3) no
C13 C12 C11 . . 121.9(2) no
C12 C12 C11 2_566 . 118.4(3) no
C9 C13 C12 2_566 . 120.4(2) no
C9 C13 H13A 2_566 . 119.8 no
C12 C13 H13A . . 119.8 no
C15 C14 C18 . 2_565 120.6(2) no
C15 C14 H14A . . 119.7 no
C18 C14 H14A 2_565 . 119.7 no
C14 C15 C16 . . 120.1(2) no
C14 C15 H15A . . 119.9 no
C16 C15 H15A . . 119.9 no
C17 C16 C15 . . 120.4(2) no
C17 C16 S3 . . 121.67(18) no
C15 C16 S3 . . 117.86(18) no
C16 C17 C18 . . 120.9(2) no
C16 C17 H17A . . 119.6 no
C18 C17 H17A . . 119.6 no
C14 C18 C18 2_565 2_565 119.6(3) no
C14 C18 C17 2_565 . 122.1(2) no
C18 C18 C17 2_565 . 118.3(3) no
C20 C19 C23 . 2_664 120.7(2) no
C20 C19 H19A . . 119.7 no
C23 C19 H19A 2_664 . 119.7 no
C19 C20 C21 . . 119.4(2) no
C19 C20 H20A . . 120.3 no
C21 C20 H20A . . 120.3 no
C22 C21 C20 . . 121.7(2) no
C22 C21 S2 . . 119.89(19) no
C20 C21 S2 . . 118.36(18) no
C21 C22 C23 . . 120.2(2) no
C21 C22 H22A . . 119.9 no
C23 C22 H22A . . 119.9 no
C19 C23 C23 2_664 2_664 119.7(3) no
C19 C23 C22 2_664 . 122.0(2) no
C23 C23 C22 2_664 . 118.3(3) no
HW1 OW1 HW2 . . 110.3 no
HW3 OW2 HW4 . . 112.1 no
Cu OW3 HW5 . . 118.7 no
Cu OW3 HW6 . . 109.5 no
HW5 OW3 HW6 . . 103.1 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
Ni N1 . 2.122(2) no
Ni N4 . 2.122(2) no
Ni N6 . 2.124(2) no
Ni N5 . 2.126(2) no
Ni N2 . 2.132(2) no
Ni N3 . 2.141(2) no
Cu N8 . 2.025(2) no
Cu N8 2_556 2.025(2) no
Cu N7 2_556 2.032(2) no
Cu N7 . 2.032(2) no
Cu OW3 . 2.447(2) no
N1 C1 . 1.461(3) no
N1 H1A . .9000 no
N1 H1B . .9000 no
N2 C2 . 1.478(3) no
N2 H2A . .9000 no
N2 H2B . .9000 no
N3 C3 . 1.471(4) no
N3 H3A . .9000 no
N3 H3B . .9000 no
N4 C4 . 1.484(4) no
N4 H4A . .9000 no
N4 H4B . .9000 no
N5 C5 . 1.487(3) no
N5 H5A . .9000 no
N5 H5B . .9000 no
N6 C6 . 1.471(3) no
N6 H6A . .9000 no
N6 H6B . .9000 no
N7 C7 . 1.476(3) no
N7 H7A . .9000 no
N7 H7B . .9000 no
N8 C8 . 1.481(3) no
N8 H8A . .9000 no
N8 H8B . .9000 no
S1 O3 . 1.428(2) no
S1 O2 . 1.445(2) no
S1 O1 . 1.452(2) no
S1 C10 . 1.781(2) no
S2 O4 . 1.435(2) no
S2 O5 . 1.4463(19) no
S2 O6 . 1.4464(19) no
S2 C21 . 1.777(2) no
S3 O8 . 1.440(2) no
S3 O9 . 1.4465(19) no
S3 O7 . 1.451(2) no
S3 C16 . 1.775(2) no
C1 C2 . 1.497(4) no
C1 H1C . .9700 no
C1 H1D . .9700 no
C2 H2C . .9700 no
C2 H2D . .9700 no
C3 C4 . 1.504(5) no
C3 H3C . .9700 no
C3 H3D . .9700 no
C4 H4C . .9700 no
C4 H4D . .9700 no
C5 C6 . 1.505(4) no
C5 H5C . .9700 no
C5 H5D . .9700 no
C6 H6C . .9700 no
C6 H6D . .9700 no
C7 C8 . 1.510(4) no
C7 H7C . .9700 no
C7 H7D . .9700 no
C8 H8C . .9700 no
C8 H8D . .9700 no
C9 C13 2_566 1.361(4) no
C9 C10 . 1.412(4) no
C9 H9A . .9300 no
C10 C11 . 1.355(3) no
C11 C12 . 1.434(4) no
C11 H11A . .9300 no
C12 C13 . 1.405(3) no
C12 C12 2_566 1.423(5) no
C13 C9 2_566 1.361(4) no
C13 H13A . .9300 no
C14 C15 . 1.364(4) no
C14 C18 2_565 1.411(3) no
C14 H14A . .9300 no
C15 C16 . 1.423(3) no
C15 H15A . .9300 no
C16 C17 . 1.357(3) no
C17 C18 . 1.424(3) no
C17 H17A . .9300 no
C18 C14 2_565 1.411(3) no
C18 C18 2_565 1.421(4) no
C19 C20 . 1.363(4) no
C19 C23 2_664 1.412(3) no
C19 H19A . .9300 no
C20 C21 . 1.410(4) no
C20 H20A . .9300 no
C21 C22 . 1.353(3) no
C22 C23 . 1.424(3) no
C22 H22A . .9300 no
C23 C19 2_664 1.412(3) no
C23 C23 2_664 1.415(4) no
OW1 HW1 . .9002 no
OW1 HW2 . .9353 no
OW2 HW3 . .8374 no
OW2 HW4 . .8542 no
OW3 HW5 . .9208 no
OW3 HW6 . .9073 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
N1 H1A O6 . .90 2.06 2.929(3) 162
N1 H1B O4 2_665 .90 2.39 3.274(3) 166
N1 H1B O6 2_665 .90 2.56 3.262(3) 135
N2 H2A OW2 . .90 2.14 3.001(3) 161
N2 H2B O8 2 .90 2.35 3.130(3) 144
N3 H3A OW2 . .90 2.19 3.059(3) 161
N4 H4A O7 . .90 2.22 3.081(3) 161
N4 H4B O8 2 .90 2.17 3.006(3) 155
N5 H5A O7 . .90 2.23 3.095(3) 161
N5 H5B O6 2_665 .90 2.15 2.992(3) 156
N6 H6A O5 . .90 2.31 3.151(3) 156
N6 H6B O8 2 .90 2.46 3.246(3) 146
N7 H7A O5 1_556 .90 2.39 3.226(3) 155
N7 H7B O2 1_545 .90 2.23 3.094(3) 160
N8 H8A O9 . .90 2.37 3.086(3) 136
N8 H8B O2 2_566 .90 2.44 3.268(3) 153
OW1 HW1 O3 1_545 .90 1.93 2.817(3) 168
OW1 HW2 O2 2_666 .94 1.93 2.804(4) 154
OW2 HW3 O9 1_655 .84 1.98 2.809(3) 174
OW2 HW4 OW1 . .85 1.90 2.748(3) 173
OW3 HW5 O1 1_545 .92 1.98 2.889(3) 170
OW3 HW6 O5 2 .91 1.88 2.771(3) 169
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
_geom_torsion_publ_flag
N6 Ni N1 C1 . . -103.40(19) no
N5 Ni N1 C1 . . 174.38(19) no
N2 Ni N1 C1 . . -14.10(18) no
N3 Ni N1 C1 . . 79.76(19) no
N1 Ni N2 C2 . . -15.14(19) no
N4 Ni N2 C2 . . 173.75(19) no
N6 Ni N2 C2 . . 82.11(19) no
N5 Ni N2 C2 . . 33.6(5) no
N3 Ni N2 C2 . . -104.54(19) no
N1 Ni N3 C3 . . 165.4(2) no
N4 Ni N3 C3 . . -18.38(19) no
N5 Ni N3 C3 . . 74.2(2) no
N6 Ni N4 C4 . . 171.79(19) no
N5 Ni N4 C4 . . -106.01(19) no
N2 Ni N4 C4 . . 81.2(2) no
N3 Ni N4 C4 . . -11.81(19) no
N1 Ni N5 C5 . . 78.36(16) no
N4 Ni N5 C5 . . -109.94(16) no
N6 Ni N5 C5 . . -18.77(15) no
N2 Ni N5 C5 . . 30.3(5) no
N3 Ni N5 C5 . . 168.44(15) no
N1 Ni N6 C6 . . -101.46(17) no
N4 Ni N6 C6 . . 81.81(18) no
N5 Ni N6 C6 . . -11.20(17) no
N2 Ni N6 C6 . . 177.31(17) no
N8 Cu N7 C7 . . -14.53(16) no
N8 Cu N7 C7 2_556 . 165.47(16) no
OW3 Cu N7 C7 . . 73.76(16) no
N7 Cu N8 C8 2_556 . 164.64(17) no
N7 Cu N8 C8 . . -15.36(17) no
OW3 Cu N8 C8 . . -102.41(17) no
Ni N1 C1 C2 . . 40.9(3) no
Ni N2 C2 C1 . . 41.6(3) no
N1 C1 C2 N2 . . -55.8(3) no
Ni N3 C3 C4 . . 45.3(3) no
Ni N4 C4 C3 . . 39.8(3) no
N3 C3 C4 N4 . . -57.7(3) no
Ni N5 C5 C6 . . 45.8(2) no
Ni N6 C6 C5 . . 39.1(2) no
N5 C5 C6 N6 . . -57.9(3) no
Cu N7 C7 C8 . . 41.2(2) no
Cu N8 C8 C7 . . 41.7(2) no
N7 C7 C8 N8 . . -55.4(3) no
C13 C9 C10 C11 2_566 . .6(4) no
C13 C9 C10 S1 2_566 . 179.1(2) no
O3 S1 C10 C11 . . -103.2(2) no
O2 S1 C10 C11 . . 135.2(2) no
O1 S1 C10 C11 . . 17.2(2) no
O3 S1 C10 C9 . . 78.2(2) no
O2 S1 C10 C9 . . -43.4(2) no
O1 S1 C10 C9 . . -161.3(2) no
C9 C10 C11 C12 . . -1.7(4) no
S1 C10 C11 C12 . . 179.79(18) no
C10 C11 C12 C13 . . -179.4(2) no
C10 C11 C12 C12 . 2_566 2.1(4) no
C12 C12 C13 C9 2_566 2_566 -.4(4) no
C11 C12 C13 C9 . 2_566 -178.9(3) no
C18 C14 C15 C16 2_565 . .5(4) no
C14 C15 C16 C17 . . -.7(4) no
C14 C15 C16 S3 . . 177.2(2) no
O8 S3 C16 C17 . . -4.2(2) no
O9 S3 C16 C17 . . -125.1(2) no
O7 S3 C16 C17 . . 116.7(2) no
O8 S3 C16 C15 . . 177.9(2) no
O9 S3 C16 C15 . . 57.0(2) no
O7 S3 C16 C15 . . -61.1(2) no
C15 C16 C17 C18 . . .3(3) no
S3 C16 C17 C18 . . -177.52(17) no
C16 C17 C18 C14 . 2_565 179.8(2) no
C16 C17 C18 C18 . 2_565 .3(4) no
C23 C19 C20 C21 2_664 . .4(4) no
C19 C20 C21 C22 . . .0(4) no
C19 C20 C21 S2 . . 178.6(2) no
O4 S2 C21 C22 . . -10.0(2) no
O5 S2 C21 C22 . . 113.2(2) no
O6 S2 C21 C22 . . -129.2(2) no
O4 S2 C21 C20 . . 171.4(2) no
O5 S2 C21 C20 . . -65.4(2) no
O6 S2 C21 C20 . . 52.2(2) no
C20 C21 C22 C23 . . -.2(4) no
S2 C21 C22 C23 . . -178.77(17) no
C21 C22 C23 C19 . 2_664 -179.6(2) no
C21 C22 C23 C23 . 2_664 .1(4) no
