#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/25/2012580.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_2012580 loop_ _publ_author_name '\2\s(I) _[local]_cod_data_source_file jz1484.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 3346.4(3) _cod_database_code 2012580 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Cu1 1.01893(3) -.08110(8) .35366(3) .02285(15) Uani d . 1 . . Cu Ni1 1.22999(3) -.20910(9) .27921(3) .02244(16) Uani d . 1 . . Ni O1 1.3137(2) .1773(6) .5563(2) .0494(12) Uani d D 1 . . O H1A 1.319(4) .200(8) .5948(17) .074 Uiso d D 1 . . H H1B 1.340(4) .099(6) .557(3) .074 Uiso d D 1 . . H Ni2 .76634(4) -.08074(10) .20830(3) .03145(18) Uani d . 1 . . Ni Cu2 1.02232(3) -.41648(8) .54820(3) .02174(15) Uani d . 1 . . Cu O2 1.6200(3) .1409(7) .4468(2) .0598(14) Uani d D 1 . . O H2A 1.644(3) .149(10) .4879(16) .090 Uiso d D 1 . . H H2B 1.583(3) .197(9) .450(3) .090 Uiso d D 1 . . H Cu3 1.49228(3) -.21849(8) .32174(3) .02206(15) Uani d . 1 . . Cu O3 .5851(3) -.2389(9) .5090(2) .078(3) Uani d PD .887(12) A 1 O H3A .587(7) -.137(5) .501(4) .117 Uiso d PD .887(12) A 1 H H3B .601(5) -.233(11) .5499(14) .117 Uiso d PD .887(12) A 1 H O3' .539(3) -.109(6) .523(2) .062(17) Uiso d P .113(12) A 2 O Cu4 1.18323(3) .19942(7) .48614(3) .01995(15) Uani d . 1 . . Cu N11 1.3742(2) -.2303(6) .2546(2) .0302(11) Uani d . 1 . . N C11 1.3186(3) -.2261(6) .2619(2) .0240(12) Uani d . 1 . . C N12 1.1424(3) -.2987(6) .1446(2) .0344(12) Uani d . 1 . . N C12 1.1769(3) -.2624(7) .1955(2) .0246(12) Uani d . 1 . . C N13 1.0929(2) -.1456(5) .3112(2) .0250(10) Uani d . 1 . . N C13 1.1441(3) -.1759(6) .2980(2) .0240(12) Uani d . 1 . . C N14 1.3076(3) -.1425(6) .4190(2) .0347(12) Uani d . 1 . . N C14 1.2787(3) -.1659(7) .3652(2) .0257(12) Uani d . 1 . . C A1 1.0364(3) .1361(6) .3915(2) .0232(11) Uani d P .57 . . C A2 1.0286(2) .2561(6) .4154(2) .0239(11) Uani d P .57 . . N A1' 1.0364(3) .1361(6) .3915(2) .0232(11) Uani d P .43 . . N A2' 1.0286(2) .2561(6) .4154(2) .0239(11) Uani d P .43 . . C N21 .9196(2) -.0878(6) .2933(2) .0281(10) Uani d . 1 . . N C21 .8606(3) -.0868(7) .2620(2) .0268(12) Uani d . 1 . . C C22 .8049(3) -.0696(8) .1384(3) .0367(14) Uani d . 1 . . C N22 .8266(3) -.0676(7) .0958(2) .0417(13) Uani d . 1 . . N N23 .6199(2) -.0575(5) .1111(2) .0240(10) Uani d . 1 . . N C23 .6751(3) -.0652(7) .1494(2) .0261(12) Uani d . 1 . . C C24 .7285(3) -.1120(8) .2761(3) .0388(15) Uani d . 1 . . C N24 .7061(3) -.1422(8) .3178(2) .0537(16) Uani d . 1 . . N N25 1.0256(2) -.2476(5) .42128(19) .0213(10) Uani d . 1 . . N C25 1.0218(3) -.3447(6) .4583(2) .0207(11) Uani d . 1 . . C N31 1.4600(2) -.2479(5) .40021(19) .0261(10) Uani d . 1 . . N H31A 1.4965 -.2201 .4366 .031 Uiso calc R 1 . . H H31B 1.4209 -.1826 .3976 .031 Uiso calc R 1 . . H C31 1.4400(3) -.4203(7) .4036(3) .0369(14) Uani d . 1 . . C H31C 1.3923 -.4424 .3722 .044 Uiso calc R 1 . . H H31D 1.4378 -.4468 .4473 .044 Uiso calc R 1 . . H N32 1.5058(3) -.4610(5) .3262(2) .0326(11) Uani d . 1 . . N H32A 1.4721 -.5093 .2922 .039 Uiso calc R 1 . . H H32B 1.5509 -.4870 .3239 .039 Uiso calc R 1 . . H C32 1.4973(3) -.5192(7) .3880(3) .0390(15) Uani d . 1 . . C H32C 1.5435 -.5083 .4228 .047 Uiso calc R 1 . . H H32D 1.4833 -.6347 .3842 .047 Uiso calc R 1 . . H N33 1.5363(2) -.1832(6) .2506(2) .0283(11) Uani d . 1 . . N H33A 1.5851 -.2013 .2652 .034 Uiso calc R 1 . . H H33B 1.5163 -.2527 .2170 .034 Uiso calc R 1 . . H C33 1.5214(3) -.0133(7) .2291(3) .0342(14) Uani d . 1 . . C H33C 1.4702 -.0005 .2037 .041 Uiso calc R 1 . . H H33D 1.5516 .0184 .2019 .041 Uiso calc R 1 . . H N34 1.4997(2) .0233(5) .3319(2) .0255(10) Uani d . 1 . . N H34A 1.4543 .0676 .3218 .031 Uiso calc R 1 . . H H34B 1.5239 .0491 .3740 .031 Uiso calc R 1 . . H C34 1.5388(3) .0907(7) .2887(3) .0311(13) Uani d . 1 . . C H34C 1.5913 .0903 .3106 .037 Uiso calc R 1 . . H H34D 1.5233 .2035 .2769 .037 Uiso calc R 1 . . H N41 1.1470(2) .1632(5) .56263(18) .0210(9) Uani d . 1 . . N H41A 1.1827 .1871 .6001 .025 Uiso calc R 1 . . H H41B 1.1082 .2293 .5599 .025 Uiso calc R 1 . . H C41 1.1253(3) -.0099(6) .5627(2) .0256(12) Uani d . 1 . . C H41C 1.0763 -.0261 .5326 .031 Uiso calc R 1 . . H H41D 1.1252 -.0425 .6063 .031 Uiso calc R 1 . . H N42 1.1830(2) -.0418(5) .47991(19) .0218(10) Uani d . 1 . . N H42A 1.1442 -.0758 .4466 .026 Uiso calc R 1 . . H H42B 1.2244 -.0768 .4720 .026 Uiso calc R 1 . . H C42 1.1789(3) -.1093(6) .5419(2) .0224(11) Uani d . 1 . . C H42C 1.2267 -.1042 .5748 .027 Uiso calc R 1 . . H H42D 1.1632 -.2236 .5362 .027 Uiso calc R 1 . . H N43 1.2115(2) .2366(5) .40524(19) .0240(10) Uani d . 1 . . N H43A 1.2497 .1711 .4052 .029 Uiso calc R 1 . . H H43B 1.1735 .2124 .3695 .029 Uiso calc R 1 . . H C43 1.2320(3) .4088(7) .4037(3) .0347(14) Uani d . 1 . . C H43C 1.2824 .4250 .4306 .042 Uiso calc R 1 . . H H43D 1.2280 .4413 .3590 .042 Uiso calc R 1 . . H N44 1.1812(2) .4404(5) .49109(19) .0266(10) Uani d . 1 . . N H44A 1.1401 .4736 .4999 .032 Uiso calc R 1 . . H H44B 1.2204 .4767 .5236 .032 Uiso calc R 1 . . H C44 1.1829(3) .5079(7) .4285(3) .0343(14) Uani d . 1 . . C H44C 1.1339 .5067 .3974 .041 Uiso calc R 1 . . H H44D 1.2000 .6211 .4342 .041 Uiso calc R 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 Cu1 .0193(3) .0273(4) .0224(3) .0017(3) .0070(3) .0028(3) Ni1 .0167(4) .0321(4) .0198(3) .0017(3) .0073(3) -.0003(3) O1 .036(3) .075(4) .037(2) .001(2) .011(2) -.005(2) Ni2 .0199(4) .0427(5) .0263(4) .0005(3) -.0012(3) .0014(3) Cu2 .0206(4) .0228(4) .0196(3) .0004(3) .0028(3) -.0005(3) O2 .069(4) .066(4) .028(2) -.002(3) -.008(2) -.002(2) Cu3 .0199(4) .0241(4) .0219(3) .0003(3) .0059(3) -.0030(3) O3 .041(4) .164(8) .026(3) -.019(4) .004(3) .012(3) Cu4 .0229(4) .0195(3) .0191(3) .0005(3) .0088(3) -.0008(3) N11 .024(3) .041(3) .026(2) -.001(2) .008(2) -.006(2) C11 .025(3) .029(3) .017(2) -.003(2) .005(2) -.003(2) N12 .026(3) .048(3) .027(3) .003(2) .005(2) -.005(2) C12 .013(3) .035(3) .026(3) .001(2) .007(2) -.001(2) N13 .023(3) .029(3) .025(2) .002(2) .009(2) -.0005(19) C13 .028(3) .024(3) .020(3) .002(2) .007(2) -.002(2) N14 .024(3) .053(3) .027(3) -.002(2) .008(2) -.006(2) C14 .016(3) .035(3) .027(3) -.001(2) .008(2) .000(2) A1 .019(3) .024(3) .020(2) .002(2) -.004(2) .002(2) A2 .017(3) .034(3) .016(2) -.003(2) -.0021(19) .000(2) A1' .019(3) .024(3) .020(2) .002(2) -.004(2) .002(2) A2' .017(3) .034(3) .016(2) -.003(2) -.0021(19) .000(2) N21 .020(3) .037(3) .026(2) .001(2) .005(2) -.005(2) C21 .022(3) .039(3) .020(3) -.002(3) .007(2) -.005(2) C22 .028(3) .042(4) .034(3) .000(3) -.001(3) -.002(3) N22 .032(3) .066(4) .030(3) .002(3) .014(2) .005(3) N23 .017(2) .031(3) .020(2) .0036(19) -.0007(19) -.0037(19) C23 .028(3) .035(3) .017(3) .000(3) .009(2) .000(2) C24 .024(3) .048(4) .038(3) .003(3) .000(3) -.001(3) N24 .024(3) .099(5) .035(3) .006(3) .004(2) .004(3) N25 .022(2) .023(2) .017(2) .0009(18) .0023(18) .0009(18) C25 .020(3) .017(3) .026(3) .002(2) .009(2) .003(2) N31 .026(3) .029(3) .023(2) -.001(2) .0064(19) -.0013(19) C31 .033(4) .037(4) .042(3) -.001(3) .013(3) .008(3) N32 .026(3) .029(3) .039(3) -.002(2) .004(2) -.007(2) C32 .025(3) .031(4) .059(4) .003(3) .010(3) .012(3) N33 .022(3) .035(3) .028(2) -.001(2) .008(2) -.008(2) C33 .030(3) .043(4) .028(3) .000(3) .007(3) .002(3) N34 .024(3) .027(3) .026(2) -.002(2) .009(2) -.0020(19) C34 .031(3) .028(3) .035(3) -.003(3) .011(3) .002(3) N41 .022(2) .021(2) .021(2) .0014(19) .0080(19) -.0031(18) C41 .029(3) .022(3) .030(3) -.005(2) .015(3) -.002(2) N42 .022(2) .022(2) .022(2) -.0006(18) .0068(19) -.0018(18) C42 .026(3) .018(3) .023(3) .001(2) .008(2) .003(2) N43 .028(3) .023(3) .022(2) -.0021(19) .009(2) -.0021(18) C43 .052(4) .025(3) .034(3) -.004(3) .023(3) .003(3) N44 .033(3) .030(3) .018(2) -.003(2) .009(2) -.0035(19) C44 .049(4) .020(3) .040(3) -.003(3) .021(3) .003(3) 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 A1' . 1.963(5) ? Cu1 A1 . 1.963(5) y Cu1 N21 . 1.984(5) y Cu1 N25 . 1.992(4) y Cu1 N13 . 2.005(4) y Ni1 C12 . 1.858(5) y Ni1 C13 . 1.860(5) y Ni1 C14 . 1.860(5) y Ni1 C11 . 1.881(5) y O1 H1A . .83(3) ? O1 H1B . .82(3) ? Ni2 C21 . 1.855(6) y Ni2 C23 . 1.856(6) y Ni2 C24 . 1.858(6) y Ni2 C22 . 1.891(6) y Cu2 A2' 3_756 1.962(5) ? Cu2 A2 3_756 1.962(5) y Cu2 N23 4_656 1.991(4) y Cu2 C25 . 2.044(5) y Cu2 C25 3_746 2.142(5) y Cu2 Cu2 3_746 2.4440(12) y O2 H2A . .88(3) ? O2 H2B . .87(3) ? Cu3 N33 . 2.007(4) y Cu3 N31 . 2.007(4) y Cu3 N34 . 2.013(4) y Cu3 N32 . 2.022(5) y Cu3 N11 . 2.325(5) y O3 H3A . .87(3) ? O3 H3B . .85(3) ? Cu4 N44 . 1.998(4) y Cu4 N42 . 2.000(4) y Cu4 N41 . 2.019(4) y Cu4 N43 . 2.022(4) y N11 C11 . 1.142(6) y N12 C12 . 1.149(6) y N13 C13 . 1.145(6) y N14 C14 . 1.155(6) y A1 A2' . 1.153(6) ? A1 A2 . 1.153(6) y A2 A1' . 1.153(6) ? A2 Cu2 3_756 1.962(5) ? A1' A2' . 1.153(6) ? A2' Cu2 3_756 1.962(5) ? N21 C21 . 1.146(6) y C22 N22 . 1.132(7) y N23 C23 . 1.146(6) y N23 Cu2 4 1.991(4) ? C24 N24 . 1.147(7) y N25 C25 . 1.156(6) y C25 Cu2 3_746 2.142(5) ? N31 C31 . 1.486(7) y N31 H31A . .9200 ? N31 H31B . .9200 ? C31 C32 . 1.503(8) y C31 H31C . .9900 ? C31 H31D . .9900 ? N32 C32 . 1.485(7) y N32 H32A . .9200 ? N32 H32B . .9200 ? C32 H32C . .9900 ? C32 H32D . .9900 ? N33 C33 . 1.481(7) y N33 H33A . .9200 ? N33 H33B . .9200 ? C33 C34 . 1.507(7) y C33 H33C . .9900 ? C33 H33D . .9900 ? N34 C34 . 1.487(6) y N34 H34A . .9200 ? N34 H34B . .9200 ? C34 H34C . .9900 ? C34 H34D . .9900 ? N41 C41 . 1.494(6) y N41 H41A . .9200 ? N41 H41B . .9200 ? C41 C42 . 1.501(7) y C41 H41C . .9900 ? C41 H41D . .9900 ? N42 C42 . 1.486(6) y N42 H42A . .9200 ? N42 H42B . .9200 ? C42 H42C . .9900 ? C42 H42D . .9900 ? N43 C43 . 1.482(7) y N43 H43A . .9200 ? N43 H43B . .9200 ? C43 C44 . 1.479(7) y C43 H43C . .9900 ? C43 H43D . .9900 ? N44 C44 . 1.483(6) y N44 H44A . .9200 ? N44 H44B . .9200 ? C44 H44C . .9900 ? C44 H44D . .9900 ? 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' 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 A1' Cu1 A1 . . .0(4) ? A1' Cu1 N21 . . 108.33(19) ? A1 Cu1 N21 . . 108.33(19) y A1' Cu1 N25 . . 111.00(18) ? A1 Cu1 N25 . . 111.00(18) y N21 Cu1 N25 . . 107.66(18) y A1' Cu1 N13 . . 112.30(19) ? A1 Cu1 N13 . . 112.30(19) y N21 Cu1 N13 . . 112.27(17) y N25 Cu1 N13 . . 105.18(17) y C12 Ni1 C13 . . 88.9(2) y C12 Ni1 C14 . . 175.7(2) ? C13 Ni1 C14 . . 88.2(2) y C12 Ni1 C11 . . 93.3(2) y C13 Ni1 C11 . . 175.6(2) ? C14 Ni1 C11 . . 89.8(2) y H1A O1 H1B . . 105(4) ? C21 Ni2 C23 . . 175.0(2) ? C21 Ni2 C24 . . 92.8(2) y C23 Ni2 C24 . . 91.8(2) y C21 Ni2 C22 . . 87.2(2) y C23 Ni2 C22 . . 88.3(2) y C24 Ni2 C22 . . 174.8(3) ? A2' Cu2 A2 3_756 3_756 .0(4) ? A2' Cu2 N23 3_756 4_656 106.80(18) ? A2 Cu2 N23 3_756 4_656 106.80(18) y A2' Cu2 C25 3_756 . 109.49(19) ? A2 Cu2 C25 3_756 . 109.49(19) y N23 Cu2 C25 4_656 . 114.76(18) y A2' Cu2 C25 3_756 3_746 114.16(19) ? A2 Cu2 C25 3_756 3_746 114.16(19) ? N23 Cu2 C25 4_656 3_746 103.05(19) ? C25 Cu2 C25 . 3_746 108.60(16) y A2' Cu2 Cu2 3_756 3_746 129.63(13) ? A2 Cu2 Cu2 3_756 3_746 129.63(13) ? N23 Cu2 Cu2 4_656 3_746 123.24(13) ? C25 Cu2 Cu2 . 3_746 56.17(14) ? C25 Cu2 Cu2 3_746 3_746 52.43(13) ? H2A O2 H2B . . 94(3) ? N33 Cu3 N31 . . 173.15(18) ? N33 Cu3 N34 . . 84.68(17) y N31 Cu3 N34 . . 93.27(17) y N33 Cu3 N32 . . 95.87(18) y N31 Cu3 N32 . . 84.74(18) y N34 Cu3 N32 . . 167.64(19) ? N33 Cu3 N11 . . 95.24(17) y N31 Cu3 N11 . . 91.51(17) y N34 Cu3 N11 . . 97.78(18) y N32 Cu3 N11 . . 94.47(18) y H3A O3 H3B . . 98(4) ? N44 Cu4 N42 . . 178.75(18) ? N44 Cu4 N41 . . 94.93(16) y N42 Cu4 N41 . . 85.08(16) y N44 Cu4 N43 . . 84.84(16) y N42 Cu4 N43 . . 95.06(16) y N41 Cu4 N43 . . 175.57(18) ? C11 N11 Cu3 . . 135.2(4) y N11 C11 Ni1 . . 175.8(5) y N12 C12 Ni1 . . 177.5(5) y C13 N13 Cu1 . . 167.1(4) y N13 C13 Ni1 . . 175.4(5) y N14 C14 Ni1 . . 178.0(5) y A2' A1 A2 . . .0(7) ? A2' A1 Cu1 . . 161.5(4) ? A2 A1 Cu1 . . 161.5(4) y A1' A2 A1 . . .0(7) ? A1' A2 Cu2 . 3_756 156.6(4) ? A1 A2 Cu2 . 3_756 156.6(4) y A2' A1' A2 . . .0(7) ? A2' A1' Cu1 . . 161.5(4) ? A2 A1' Cu1 . . 161.5(4) ? A1' A2' A1 . . .0(7) ? A1' A2' Cu2 . 3_756 156.6(4) ? A1 A2' Cu2 . 3_756 156.6(4) ? C21 N21 Cu1 . . 174.9(4) y N21 C21 Ni2 . . 177.3(5) y N22 C22 Ni2 . . 177.6(6) y C23 N23 Cu2 . 4 170.2(4) y N23 C23 Ni2 . . 177.2(4) y N24 C24 Ni2 . . 175.4(6) y C25 N25 Cu1 . . 172.9(4) y N25 C25 Cu2 . . 152.5(4) y N25 C25 Cu2 . 3_746 134.7(4) y Cu2 C25 Cu2 . 3_746 71.40(16) y C31 N31 Cu3 . . 108.2(3) ? C31 N31 H31A . . 110.1 ? Cu3 N31 H31A . . 110.1 ? C31 N31 H31B . . 110.1 ? Cu3 N31 H31B . . 110.1 ? H31A N31 H31B . . 108.4 ? N31 C31 C32 . . 106.8(5) ? N31 C31 H31C . . 110.4 ? C32 C31 H31C . . 110.4 ? N31 C31 H31D . . 110.4 ? C32 C31 H31D . . 110.4 ? H31C C31 H31D . . 108.6 ? C32 N32 Cu3 . . 108.5(3) ? C32 N32 H32A . . 110.0 ? Cu3 N32 H32A . . 110.0 ? C32 N32 H32B . . 110.0 ? Cu3 N32 H32B . . 110.0 ? H32A N32 H32B . . 108.4 ? N32 C32 C31 . . 108.8(5) ? N32 C32 H32C . . 109.9 ? C31 C32 H32C . . 109.9 ? N32 C32 H32D . . 109.9 ? C31 C32 H32D . . 109.9 ? H32C C32 H32D . . 108.3 ? C33 N33 Cu3 . . 107.1(3) ? C33 N33 H33A . . 110.3 ? Cu3 N33 H33A . . 110.3 ? C33 N33 H33B . . 110.3 ? Cu3 N33 H33B . . 110.3 ? H33A N33 H33B . . 108.6 ? N33 C33 C34 . . 107.4(4) ? N33 C33 H33C . . 110.2 ? C34 C33 H33C . . 110.2 ? N33 C33 H33D . . 110.2 ? C34 C33 H33D . . 110.2 ? H33C C33 H33D . . 108.5 ? C34 N34 Cu3 . . 109.6(3) ? C34 N34 H34A . . 109.7 ? Cu3 N34 H34A . . 109.7 ? C34 N34 H34B . . 109.7 ? Cu3 N34 H34B . . 109.7 ? H34A N34 H34B . . 108.2 ? N34 C34 C33 . . 107.9(4) ? N34 C34 H34C . . 110.1 ? C33 C34 H34C . . 110.1 ? N34 C34 H34D . . 110.1 ? C33 C34 H34D . . 110.1 ? H34C C34 H34D . . 108.4 ? C41 N41 Cu4 . . 108.2(3) ? C41 N41 H41A . . 110.1 ? Cu4 N41 H41A . . 110.1 ? C41 N41 H41B . . 110.1 ? Cu4 N41 H41B . . 110.1 ? H41A N41 H41B . . 108.4 ? N41 C41 C42 . . 107.6(4) ? N41 C41 H41C . . 110.2 ? C42 C41 H41C . . 110.2 ? N41 C41 H41D . . 110.2 ? C42 C41 H41D . . 110.2 ? H41C C41 H41D . . 108.5 ? C42 N42 Cu4 . . 108.2(3) ? C42 N42 H42A . . 110.1 ? Cu4 N42 H42A . . 110.1 ? C42 N42 H42B . . 110.1 ? Cu4 N42 H42B . . 110.1 ? H42A N42 H42B . . 108.4 ? N42 C42 C41 . . 107.6(4) ? N42 C42 H42C . . 110.2 ? C41 C42 H42C . . 110.2 ? N42 C42 H42D . . 110.2 ? C41 C42 H42D . . 110.2 ? H42C C42 H42D . . 108.5 ? C43 N43 Cu4 . . 108.2(3) ? C43 N43 H43A . . 110.1 ? Cu4 N43 H43A . . 110.1 ? C43 N43 H43B . . 110.1 ? Cu4 N43 H43B . . 110.1 ? H43A N43 H43B . . 108.4 ? C44 C43 N43 . . 108.4(4) ? C44 C43 H43C . . 110.0 ? N43 C43 H43C . . 110.0 ? C44 C43 H43D . . 110.0 ? N43 C43 H43D . . 110.0 ? H43C C43 H43D . . 108.4 ? C44 N44 Cu4 . . 108.6(3) ? C44 N44 H44A . . 110.0 ? Cu4 N44 H44A . . 110.0 ? C44 N44 H44B . . 110.0 ? Cu4 N44 H44B . . 110.0 ? H44A N44 H44B . . 108.3 ? C43 C44 N44 . . 108.9(5) ? C43 C44 H44C . . 109.9 ? N44 C44 H44C . . 109.9 ? C43 C44 H44D . . 109.9 ? N44 C44 H44D . . 109.9 ? H44C C44 H44D . . 108.3 ? 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 O1 H1A N24 3_756 .83(3) 2.16(5) 2.898(7) 148(7) O1 H1B O2 3_856 .82(3) 2.14(3) 2.942(7) 165(8) O2 H2A N14 3_856 .88(3) 1.96(3) 2.835(6) 174(8) O2 H2B O3' 3_756 .87(3) 2.72(8) 3.37(5) 132(7) O3 H3A O1 3_756 .87(3) 2.62(12) 2.803(7) 93(8) O3 H3B N12 4_556 .85(3) 1.99(3) 2.843(7) 174(9) N31 H31A O3 1_655 .92 1.96 2.841(7) 160 N31 H31A O3' 1_655 .92 2.04 2.90(4) 155 N34 H34B O2 . .92 2.19 3.026(7) 151