#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$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 '\f and \w' _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/[\s^2^(Fo^2^)+(0.0722P)^2^+0.1603P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1114 _reflns_number_gt 6452 _reflns_number_total 7625 _reflns_threshold_expression I>2\s(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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni .02612(15) .02517(15) .02772(15) .01003(11) .00969(11) .00644(11) Cu .0296(2) .0337(2) .0339(2) .01425(17) .00801(16) .00618(16) N1 .0373(11) .0336(10) .0430(12) .0144(9) .0169(9) .0086(9) N2 .0454(12) .0377(11) .0469(13) .0207(10) .0137(10) .0062(9) N3 .0449(12) .0505(13) .0365(12) .0198(10) .0096(9) .0071(10) N4 .0432(12) .0365(11) .0471(13) .0140(9) .0191(10) .0106(9) N5 .0344(10) .0346(10) .0484(13) .0126(9) .0175(9) .0062(9) N6 .0426(12) .0407(11) .0371(11) .0150(10) .0110(9) .0071(9) N7 .0351(11) .0410(11) .0397(12) .0157(9) .0083(9) .0022(9) N8 .0454(12) .0469(12) .0370(11) .0264(10) .0123(9) .0094(9) S1 .0414(3) .0325(3) .0491(4) .0175(3) .0209(3) .0123(3) S2 .0397(3) .0358(3) .0252(3) .0096(2) .0136(2) .0056(2) S3 .0370(3) .0299(3) .0380(3) .0136(2) .0173(2) .0106(2) C1 .0377(14) .0490(15) .073(2) .0217(12) .0301(13) .0193(14) C2 .0645(18) .0517(16) .0649(19) .0349(15) .0389(16) .0135(14) C3 .0601(18) .077(2) .0322(14) .0292(16) .0180(13) .0171(14) C4 .0643(19) .0620(19) .0605(19) .0298(16) .0320(16) .0375(16) C5 .0438(14) .0454(14) .0578(17) .0282(12) .0253(12) .0238(12) C6 .0366(13) .0657(18) .0396(14) .0270(13) .0054(11) .0109(13) C7 .0465(14) .0412(14) .0382(14) .0107(12) .0168(11) .0040(11) C8 .0588(17) .0344(13) .0456(15) .0209(12) .0138(12) .0088(11) C9 .0381(13) .0384(13) .0486(15) .0157(11) .0103(11) .0090(11) C10 .0363(12) .0338(12) .0437(13) .0188(10) .0173(10) .0107(10) C11 .0404(13) .0405(13) .0405(14) .0199(11) .0122(11) .0079(11) C12 .0343(12) .0367(12) .0364(13) .0189(10) .0089(10) .0055(10) C13 .0404(14) .0439(14) .0401(14) .0160(11) .0048(11) .0054(11) C14 .0451(14) .0326(12) .0356(13) .0120(11) .0025(11) -.0004(10) C15 .0502(15) .0396(13) .0329(13) .0187(12) .0088(11) .0064(10) C16 .0315(11) .0318(11) .0383(12) .0155(9) .0159(9) .0105(9) C17 .0292(11) .0299(11) .0392(13) .0119(9) .0106(9) .0029(9) C18 .0268(10) .0308(11) .0323(11) .0130(9) .0072(9) .0010(9) C19 .0489(15) .0524(15) .0428(14) .0345(13) .0209(11) .0201(12) C20 .0532(15) .0510(15) .0353(13) .0307(13) .0191(11) .0212(11) C21 .0366(12) .0310(11) .0268(11) .0099(9) .0124(9) .0056(9) C22 .0362(12) .0360(12) .0327(12) .0179(10) .0131(9) .0060(9) C23 .0347(11) .0316(11) .0313(12) .0164(9) .0121(9) .0085(9) O1 .0579(12) .0558(12) .0517(12) .0202(10) .0102(10) .0213(10) O2 .0767(14) .0335(10) .0634(13) .0238(10) .0271(11) .0089(9) O3 .0574(12) .0529(12) .0965(17) .0304(10) .0491(12) .0282(11) O4 .0837(16) .0909(17) .0564(13) .0571(14) .0454(12) .0313(12) O5 .0588(12) .0400(10) .0462(11) -.0061(9) .0239(10) .0010(8) O6 .0509(11) .0562(11) .0256(9) .0060(9) .0072(8) .0073(8) O7 .0547(12) .0620(13) .0869(16) .0393(11) .0396(11) .0412(12) O8 .0817(15) .0317(10) .0450(12) .0065(10) .0135(11) .0034(8) O9 .0506(11) .0542(11) .0459(11) .0220(9) .0268(9) .0161(9) OW1 .0604(15) .101(2) .0660(17) -.0027(14) .0201(13) .0177(15) OW2 .0408(11) .0915(17) .0729(15) .0320(12) .0181(10) .0380(13) OW3 .0413(10) .0541(12) .0645(14) .0162(9) .0056(9) -.0082(10) 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 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139058341