#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008996.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_2008996 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1662 _journal_page_last 1664 _publ_section_title ; [La(NO~3~)~2~(Ph~3~PO)~4~]~2~[Ni(C~4~N~2~S~2~)~2~]^.^2CH~3~OH ; loop_ _publ_author_name 'De-Liang Long' 'Huai-Min Hu' 'Jiu-Tong Chen' 'Jin-Shun Huang' _chemical_formula_moiety '2C72 H60 La1 N2 O10 P4 1+, C8 N4 Ni1 S4 2+, 2C1 H4 O1' _chemical_formula_sum 'C154 H128 La2 N8 Ni O22 P8 S4' _[local]_cod_chemical_formula_sum_orig 'C154 H128 La2 N8 Ni1 O22 P8 S4' _chemical_formula_iupac '[La (N1 O3)2 (C18 H15 O1 P1)4]2 [Ni (C4 N2 S2)2], 2C1 H4 O1' _chemical_formula_weight 3155.18 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.8435(3) _cell_length_b 14.8573(2) _cell_length_c 18.9784(4) _cell_angle_alpha 107.9830(10) _cell_angle_beta 96.7790(10) _cell_angle_gamma 103.1170(10) _cell_volume 3796.3(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.380 _diffrn_ambient_temperature 293(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 La .137669(16) -.157686(16) -.250911(12) .03452(8) Uani d . 1 . . La N1 .0832(3) -.2565(3) -.4211(2) .0618(10) Uani d . 1 . . N O11 .1330(2) -.1673(2) -.39110(16) .0592(8) Uani d . 1 . . O O12 .0562(2) -.3003(2) -.37598(15) .0605(8) Uani d . 1 . . O O13 .0619(3) -.2979(3) -.48937(18) .1144(15) Uani d . 1 . . O N2 .2167(3) -.0616(3) -.0819(2) .0629(10) Uani d . 1 . . N O21 .1378(2) -.0542(2) -.11019(16) .0625(8) Uani d . 1 . . O O22 .2528(2) -.1190(2) -.12563(16) .0650(8) Uani d . 1 . . O O23 .2555(3) -.0141(3) -.01615(18) .1054(13) Uani d . 1 . . O O1 .05382(18) -.28377(18) -.20952(14) .0514(7) Uani d . 1 . . O P1 .00184(7) -.35316(8) -.17475(6) .0428(3) Uani d . 1 . . P C111 -.0891(3) -.3107(3) -.1323(2) .0445(10) Uani d . 1 . . C C112 -.1772(3) -.3712(4) -.1408(3) .0793(15) Uani d . 1 . . C H11A -.1939 -.4363 -.1733 .095 Uiso calc R 1 . . H C113 -.2411(4) -.3357(5) -.1012(4) .105(2) Uani d . 1 . . C H11B -.3010 -.3770 -.1072 .126 Uiso calc R 1 . . H C114 -.2173(5) -.2404(5) -.0532(3) .0900(18) Uani d . 1 . . C H11C -.2612 -.2170 -.0270 .108 Uiso calc R 1 . . H C115 -.1297(4) -.1793(4) -.0434(3) .0802(16) Uani d . 1 . . C H11D -.1133 -.1147 -.0101 .096 Uiso calc R 1 . . H C116 -.0658(3) -.2141(3) -.0833(3) .0645(13) Uani d . 1 . . C H11E -.0062 -.1722 -.0773 .077 Uiso calc R 1 . . H C121 -.0504(3) -.4745(3) -.2435(2) .0518(11) Uani d . 1 . . C C122 -.0506(4) -.5583(3) -.2263(3) .0845(17) Uani d . 1 . . C H12A -.0221 -.5535 -.1784 .101 Uiso calc R 1 . . H C123 -.0944(5) -.6508(4) -.2819(4) .110(2) Uani d . 1 . . C H12C -.0945 -.7077 -.2710 .132 Uiso calc R 1 . . H C124 -.1363(5) -.6579(5) -.3510(4) .103(2) Uani d . 1 . . C H12D -.1663 -.7197 -.3871 .123 Uiso calc R 1 . . H C125 -.1355(4) -.5761(5) -.3688(3) .0999(19) Uani d . 1 . . C H12E -.1639 -.5820 -.4170 .120 Uiso calc R 1 . . H C126 -.0922(4) -.4835(4) -.3148(3) .0726(14) Uani d . 1 . . C H12F -.0913 -.4274 -.3271 .087 Uiso calc R 1 . . H C131 .0793(3) -.3639(3) -.0995(2) .0428(10) Uani d . 1 . . C C132 .1731(3) -.3590(3) -.1048(3) .0619(12) Uani d . 1 . . C H13A .1954 -.3492 -.1464 .074 Uiso calc R 1 . . H C133 .2327(3) -.3690(3) -.0472(3) .0767(15) Uani d . 1 . . C H13B .2954 -.3652 -.0503 .092 Uiso calc R 1 . . H C134 .2009(4) -.3841(3) .0140(3) .0745(15) Uani d . 1 . . C H13C .2416 -.3910 .0519 .089 Uiso calc R 1 . . H C135 .1092(4) -.3891(3) .0194(3) .0677(13) Uani d . 1 . . C H13D .0875 -.3993 .0611 .081 Uiso calc R 1 . . H C136 .0485(3) -.3790(3) -.0369(2) .0578(12) Uani d . 1 . . C H13E -.0139 -.3824 -.0327 .069 Uiso calc R 1 . . H O2 .26774(19) -.22059(18) -.28490(14) .0532(7) Uani d . 1 . . O P2 .32851(7) -.28890(7) -.30766(6) .0416(3) Uani d . 1 . . P C211 .4432(3) -.2392(3) -.2471(2) .0442(10) Uani d . 1 . . C C212 .4633(4) -.1529(3) -.1864(3) .0712(14) Uani d . 1 . . C H21A .4161 -.1222 -.1750 .085 Uiso calc R 1 . . H C213 .5536(4) -.1116(4) -.1423(3) .0925(19) Uani d . 1 . . C H21B .5666 -.0533 -.1013 .111 Uiso calc R 1 . . H C214 .6226(4) -.1549(4) -.1580(3) .0873(17) Uani d . 1 . . C H21C .6833 -.1255 -.1287 .105 Uiso calc R 1 . . H C215 .6039(4) -.2427(4) -.2174(3) .0805(15) Uani d . 1 . . C H21D .6512 -.2737 -.2272 .097 Uiso calc R 1 . . H C216 .5144(3) -.2840(3) -.2620(3) .0655(13) Uani d . 1 . . C H21E .5018 -.3426 -.3026 .079 Uiso calc R 1 . . H C221 .2742(3) -.4095(3) -.3063(2) .0454(10) Uani d . 1 . . C C222 .1868(3) -.4615(3) -.3532(3) .0700(13) Uani d . 1 . . C H22A .1594 -.4360 -.3865 .084 Uiso calc R 1 . . H C223 .1401(4) -.5527(4) -.3499(3) .0855(16) Uani d . 1 . . C H22B .0815 -.5882 -.3814 .103 Uiso calc R 1 . . H C224 .1800(5) -.5898(4) -.3010(4) .0914(18) Uani d . 1 . . C H22C .1485 -.6504 -.2989 .110 Uiso calc R 1 . . H C225 .2659(5) -.5388(4) -.2552(3) .0886(17) Uani d . 1 . . C H22D .2928 -.5649 -.2221 .106 Uiso calc R 1 . . H C226 .3134(4) -.4487(3) -.2572(3) .0691(13) Uani d . 1 . . C H22E .3720 -.4142 -.2254 .083 Uiso calc R 1 . . H C231 .3482(3) -.3023(3) -.4016(2) .0442(10) Uani d . 1 . . C C232 .3496(3) -.2246(4) -.4274(3) .0702(13) Uani d . 1 . . C H23D .3362 -.1687 -.3974 .084 Uiso calc R 1 . . H C233 .3709(4) -.2293(4) -.4974(3) .0897(17) Uani d . 1 . . C H23E .3720 -.1765 -.5141 .108 Uiso calc R 1 . . H C234 .3904(4) -.3109(5) -.5417(3) .0851(16) Uani d . 1 . . C H23F .4050 -.3138 -.5886 .102 Uiso calc R 1 . . H C235 .3885(4) -.3891(4) -.5175(3) .0794(15) Uani d . 1 . . C H23G .4014 -.4450 -.5480 .095 Uiso calc R 1 . . H C236 .3674(3) -.3849(3) -.4478(2) .0619(12) Uani d . 1 . . C H23H .3662 -.4382 -.4318 .074 Uiso calc R 1 . . H O3 -.00025(18) -.10487(18) -.28176(14) .0486(7) Uani d . 1 . . O P3 -.08039(7) -.06881(8) -.30844(6) .0426(3) Uani d . 1 . . P C311 -.1820(3) -.1695(3) -.3642(2) .0507(11) Uani d . 1 . . C C312 -.1686(4) -.2473(4) -.4193(4) .111(2) Uani d . 1 . . C H31A -.1076 -.2484 -.4256 .133 Uiso calc R 1 . . H C313 -.2449(5) -.3246(4) -.4658(4) .137(3) Uani d . 1 . . C H31B -.2347 -.3766 -.5033 .164 Uiso calc R 1 . . H C314 -.3340(4) -.3247(4) -.4570(4) .0980(19) Uani d . 1 . . C H31C -.3847 -.3777 -.4871 .118 Uiso calc R 1 . . H C315 -.3493(4) -.2474(4) -.4043(3) .0842(16) Uani d . 1 . . C H31D -.4107 -.2461 -.3996 .101 Uiso calc R 1 . . H C316 -.2735(3) -.1700(4) -.3571(3) .0709(14) Uani d . 1 . . C H31E -.2846 -.1180 -.3202 .085 Uiso calc R 1 . . H C321 -.0472(3) .0048(3) -.3655(2) .0427(10) Uani d . 1 . . C C322 -.1142(3) .0275(3) -.4101(2) .0587(12) Uani d . 1 . . C H32A -.1782 -.0012 -.4150 .070 Uiso calc R 1 . . H C323 -.0853(4) .0925(3) -.4468(2) .0640(13) Uani d . 1 . . C H32B -.1302 .1082 -.4759 .077 Uiso calc R 1 . . H C324 .0079(4) .1339(3) -.4411(2) .0649(13) Uani d . 1 . . C H32C .0263 .1785 -.4654 .078 Uiso calc R 1 . . H C325 .0753(3) .1103(3) -.3995(2) .0618(12) Uani d . 1 . . C H32D .1391 .1376 -.3967 .074 Uiso calc R 1 . . H C326 .0475(3) .0457(3) -.3619(2) .0518(11) Uani d . 1 . . C H32E .0931 .0295 -.3339 .062 Uiso calc R 1 . . H C331 -.1155(3) .0075(3) -.2282(2) .0453(10) Uani d . 1 . . C C332 -.0969(3) -.0056(3) -.1597(2) .0592(12) Uani d . 1 . . C H33A -.0672 -.0533 -.1561 .071 Uiso calc R 1 . . H C333 -.1216(4) .0506(4) -.0968(3) .0742(14) Uani d . 1 . . C H33B -.1089 .0407 -.0509 .089 Uiso calc R 1 . . H C334 -.1650(3) .1212(4) -.1017(3) .0704(14) Uani d . 1 . . C H33C -.1823 .1590 -.0592 .085 Uiso calc R 1 . . H C335 -.1829(3) .1361(3) -.1686(3) .0673(13) Uani d . 1 . . C H33D -.2117 .1847 -.1715 .081 Uiso calc R 1 . . H C336 -.1586(3) .0797(3) -.2320(2) .0583(12) Uani d . 1 . . C H33E -.1713 .0902 -.2776 .070 Uiso calc R 1 . . H O4 .22839(18) .00582(18) -.23321(14) .0509(7) Uani d . 1 . . O P4 .29337(7) .10908(7) -.21187(6) .0433(3) Uani d . 1 . . P C411 .3190(3) .1295(3) -.2971(2) .0472(10) Uani d . 1 . . C C412 .3052(3) .0495(3) -.3616(2) .0588(12) Uani d . 1 . . C H41A .2816 -.0136 -.3607 .071 Uiso calc R 1 . . H C413 .3259(4) .0615(4) -.4280(3) .0759(15) Uani d . 1 . . C H41B .3166 .0066 -.4711 .091 Uiso calc R 1 . . H C414 .3598(4) .1537(5) -.4301(3) .0852(16) Uani d . 1 . . C H41C .3743 .1615 -.4746 .102 Uiso calc R 1 . . H C415 .3726(4) .2355(4) -.3666(3) .0947(18) Uani d . 1 . . C H41D .3942 .2985 -.3684 .114 Uiso calc R 1 . . H C416 .3531(4) .2230(3) -.3004(3) .0733(14) Uani d . 1 . . C H41E .3629 .2781 -.2573 .088 Uiso calc R 1 . . H C421 .2384(3) .1992(3) -.1631(2) .0427(10) Uani d . 1 . . C C422 .1423(3) .1725(3) -.1663(2) .0553(11) Uani d . 1 . . C H42A .1074 .1071 -.1908 .066 Uiso calc R 1 . . H C423 .0973(3) .2419(3) -.1335(2) .0654(13) Uani d . 1 . . C H42B .0324 .2231 -.1365 .078 Uiso calc R 1 . . H C424 .1484(3) .3389(3) -.0965(3) .0640(13) Uani d . 1 . . C H42C .1178 .3857 -.0754 .077 Uiso calc R 1 . . H C425 .2441(3) .3662(3) -.0910(2) .0608(12) Uani d . 1 . . C H42D .2788 .4314 -.0651 .073 Uiso calc R 1 . . H C426 .2894(3) .2973(3) -.1238(2) .0527(11) Uani d . 1 . . C H42E .3545 .3165 -.1196 .063 Uiso calc R 1 . . H C431 .4029(3) .1273(3) -.1522(2) .0454(10) Uani d . 1 . . C C432 .4830(3) .1213(4) -.1812(3) .0742(14) Uani d . 1 . . C H43A .4809 .1107 -.2324 .089 Uiso calc R 1 . . H C433 .5664(4) .1308(4) -.1349(4) .0971(19) Uani d . 1 . . C H43B .6196 .1259 -.1556 .117 Uiso calc R 1 . . H C434 .5721(4) .1469(4) -.0603(4) .0896(18) Uani d . 1 . . C H43C .6283 .1523 -.0298 .108 Uiso calc R 1 . . H C435 .4957(5) .1551(4) -.0312(3) .0990(19) Uani d . 1 . . C H43D .4995 .1679 .0204 .119 Uiso calc R 1 . . H C436 .4105(4) .1447(4) -.0761(3) .0779(15) Uani d . 1 . . C H43E .3580 .1497 -.0544 .093 Uiso calc R 1 . . H Ni .5000 -.5000 .0000 .0491(2) Uani d S 1 . . Ni S1 .50410(9) -.54019(9) .10366(7) .0662(3) Uani d . 1 . . S S2 .43824(8) -.39264(9) .07183(6) .0595(3) Uani d . 1 . . S C1 .4519(3) -.4468(3) .1386(2) .0527(11) Uani d . 1 . . C C2 .4263(4) -.4177(3) .2081(3) .0668(13) Uani d . 1 . . C C3 .4435(5) -.4622(4) .2625(3) .0887(18) Uani d . 1 . . C C4 .3826(4) -.3408(4) .2294(3) .0787(15) Uani d . 1 . . C N3 .4593(5) -.4938(4) .3094(3) .136(2) Uani d . 1 . . N N4 .3466(4) -.2791(4) .2476(3) .1130(18) Uani d . 1 . . N O .3313(4) -.1004(4) .3685(3) .1312(16) Uani d . 1 . . O H0O .3266 -.1528 .3352 .197 Uiso calc R 1 . . H C .4147(6) -.0329(6) .3730(5) .158(3) Uani d . 1 . . C H0A .4666 -.0597 .3804 .238 Uiso calc R 1 . . H H0B .4228 .0267 .4147 .238 Uiso calc R 1 . . H H0C .4126 -.0187 .3269 .238 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 La .03647(14) .03196(13) .03811(13) .01175(10) .00999(9) .01380(10) N1 .083(3) .063(3) .044(2) .040(2) .010(2) .011(2) O11 .070(2) .057(2) .0586(19) .0238(18) .0171(16) .0256(17) O12 .076(2) .0500(18) .0485(17) .0106(16) .0056(15) .0153(15) O13 .195(5) .095(3) .038(2) .045(3) .010(2) .0037(19) N2 .065(3) .070(3) .046(3) .004(2) .015(2) .018(2) O21 .064(2) .062(2) .0571(19) .0199(18) .0189(16) .0113(15) O22 .067(2) .076(2) .0514(18) .0285(19) .0100(16) .0170(16) O23 .097(3) .142(3) .037(2) .005(3) .0064(18) -.002(2) O1 .0546(18) .0464(16) .0546(17) .0053(14) .0153(13) .0242(13) P1 .0420(6) .0411(6) .0456(6) .0069(5) .0120(5) .0178(5) C111 .039(3) .055(3) .046(2) .015(2) .0132(19) .023(2) C112 .044(3) .092(4) .083(4) .007(3) .019(3) .012(3) C113 .047(4) .137(6) .116(5) .018(4) .028(3) .025(4) C114 .081(5) .138(6) .086(4) .070(5) .043(3) .049(4) C115 .101(5) .080(4) .087(4) .052(4) .044(3) .038(3) C116 .068(3) .061(3) .077(3) .025(3) .030(3) .030(3) C121 .051(3) .047(3) .049(3) .005(2) .014(2) .010(2) C122 .119(5) .047(3) .075(3) -.001(3) .019(3) .021(3) C123 .152(6) .048(4) .110(5) -.002(4) .033(5) .019(4) C124 .105(5) .069(4) .095(5) -.002(4) .019(4) -.007(4) C125 .098(5) .093(5) .072(4) .014(4) -.003(3) -.006(4) C126 .082(4) .064(3) .059(3) .016(3) .005(3) .009(3) C131 .043(3) .035(2) .050(2) .0097(19) .0097(19) .0142(19) C132 .055(3) .064(3) .073(3) .019(3) .018(2) .029(3) C133 .049(3) .073(4) .114(5) .024(3) .007(3) .040(3) C134 .078(4) .068(3) .077(4) .023(3) -.008(3) .031(3) C135 .080(4) .074(3) .061(3) .031(3) .015(3) .034(3) C136 .055(3) .066(3) .059(3) .016(2) .012(2) .030(2) O2 .0552(18) .0521(18) .0596(17) .0312(15) .0155(14) .0163(14) P2 .0409(6) .0419(6) .0447(6) .0183(5) .0107(5) .0132(5) C211 .048(3) .039(2) .043(2) .012(2) .0036(19) .013(2) C212 .078(4) .056(3) .071(3) .029(3) -.005(3) .011(3) C213 .095(5) .060(4) .090(4) .016(3) -.030(4) .003(3) C214 .065(4) .085(4) .099(4) .007(3) -.018(3) .037(4) C215 .051(3) .105(5) .086(4) .034(3) .006(3) .027(3) C216 .047(3) .074(3) .067(3) .024(3) .006(2) .011(3) C221 .045(3) .043(2) .049(2) .015(2) .016(2) .014(2) C222 .058(3) .058(3) .088(4) .015(3) .008(3) .020(3) C223 .063(4) .057(4) .115(5) .001(3) .012(3) .013(3) C224 .104(5) .058(4) .118(5) .010(4) .041(4) .040(4) C225 .104(5) .073(4) .104(4) .019(4) .024(4) .056(3) C226 .078(4) .060(3) .070(3) .014(3) .007(3) .030(3) C231 .043(3) .046(3) .046(2) .015(2) .0105(19) .016(2) C232 .090(4) .068(3) .069(3) .036(3) .029(3) .031(3) C233 .113(5) .103(5) .085(4) .041(4) .037(3) .063(4) C234 .085(4) .117(5) .058(3) .026(4) .027(3) .034(3) C235 .090(4) .083(4) .058(3) .027(3) .025(3) .010(3) C236 .073(3) .060(3) .055(3) .024(3) .020(2) .016(2) O3 .0439(17) .0531(17) .0574(17) .0219(14) .0129(13) .0243(14) P3 .0377(6) .0442(6) .0500(6) .0151(5) .0100(5) .0193(5) C311 .046(3) .042(3) .061(3) .009(2) .005(2) .019(2) C312 .056(4) .069(4) .155(6) .008(3) .013(4) -.024(4) C313 .078(5) .071(4) .188(7) .013(4) -.001(5) -.039(4) C314 .070(4) .060(4) .127(5) -.007(3) .002(4) .007(4) C315 .052(3) .087(4) .095(4) -.002(3) .006(3) .024(3) C316 .046(3) .079(4) .070(3) .007(3) .010(2) .009(3) C321 .040(3) .042(2) .045(2) .012(2) .0061(19) .0148(19) C322 .052(3) .064(3) .059(3) .010(2) .001(2) .028(2) C323 .071(4) .069(3) .064(3) .026(3) .006(3) .037(3) C324 .079(4) .052(3) .069(3) .014(3) .016(3) .032(2) C325 .052(3) .060(3) .076(3) .009(2) .016(2) .033(3) C326 .053(3) .052(3) .055(3) .018(2) .009(2) .023(2) C331 .036(2) .049(3) .053(3) .013(2) .0069(19) .020(2) C332 .068(3) .063(3) .059(3) .026(3) .021(2) .031(2) C333 .090(4) .084(4) .060(3) .032(3) .030(3) .031(3) C334 .068(3) .063(3) .078(4) .019(3) .037(3) .014(3) C335 .060(3) .061(3) .088(4) .031(3) .029(3) .021(3) C336 .057(3) .060(3) .063(3) .027(3) .012(2) .023(2) O4 .0460(17) .0337(15) .0646(18) .0005(13) .0126(14) .0127(13) P4 .0362(6) .0358(6) .0564(7) .0054(5) .0134(5) .0159(5) C411 .039(3) .048(3) .057(3) .008(2) .013(2) .022(2) C412 .053(3) .055(3) .064(3) .014(2) .013(2) .016(2) C413 .077(4) .089(4) .058(3) .017(3) .017(3) .022(3) C414 .083(4) .109(5) .070(4) .015(4) .022(3) .046(4) C415 .124(5) .078(4) .090(4) .007(4) .033(4) .051(4) C416 .087(4) .057(3) .070(3) .004(3) .018(3) .024(3) C421 .033(2) .038(2) .055(2) .0061(19) .0084(19) .016(2) C422 .048(3) .043(3) .061(3) .002(2) .010(2) .007(2) C423 .038(3) .064(3) .079(3) .009(3) .011(2) .009(3) C424 .060(3) .055(3) .080(3) .027(3) .018(3) .019(3) C425 .057(3) .040(3) .079(3) .011(2) .017(2) .013(2) C426 .039(3) .042(3) .070(3) .003(2) .008(2) .017(2) C431 .037(2) .037(2) .065(3) .0088(19) .013(2) .021(2) C432 .062(4) .086(4) .082(3) .026(3) .014(3) .035(3) C433 .058(4) .117(5) .134(5) .036(4) .016(4) .060(4) C434 .059(4) .071(4) .135(6) .016(3) -.016(4) .045(4) C435 .089(5) .122(5) .081(4) .025(4) -.011(4) .043(4) C436 .059(3) .107(4) .074(4) .023(3) .017(3) .039(3) Ni .0385(5) .0524(5) .0552(5) .0086(4) .0045(3) .0219(4) S1 .0710(9) .0681(8) .0723(8) .0290(7) .0187(6) .0336(7) S2 .0532(7) .0602(7) .0676(7) .0190(6) .0086(6) .0244(6) C1 .043(3) .044(3) .064(3) .005(2) .006(2) .015(2) C2 .085(4) .050(3) .066(3) .016(3) .023(3) .020(3) C3 .149(6) .064(4) .069(4) .045(4) .049(4) .025(3) C4 .086(4) .071(4) .086(4) .020(3) .042(3) .029(3) N3 .259(8) .113(4) .089(4) .105(5) .079(4) .053(3) N4 .143(5) .094(4) .134(4) .065(4) .079(4) .042(3) O .136(4) .154(5) .121(4) .084(4) .041(3) .035(3) C .134(7) .159(8) .172(8) .039(6) .072(6) .028(6) 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 La O1 . 2.399(2) yes La O2 . 2.400(3) yes La O3 . 2.425(2) yes La O4 . 2.394(2) yes La O11 . 2.612(3) yes La O12 . 2.577(3) yes La O21 . 2.638(3) yes La O22 . 2.579(3) yes N1 O11 . 1.271(4) yes N1 O12 . 1.274(4) yes N1 O13 . 1.217(4) yes N2 O21 . 1.272(4) yes N2 O22 . 1.255(4) yes N2 O23 . 1.221(4) yes O1 P1 . 1.507(3) yes P1 C111 . 1.789(4) no P1 C131 . 1.796(4) no P1 C121 . 1.796(4) no C111 C112 . 1.368(6) no C111 C116 . 1.385(6) no C112 C113 . 1.376(7) no C113 C114 . 1.363(7) no C114 C115 . 1.361(7) no C115 C116 . 1.375(6) no C121 C126 . 1.374(6) no C121 C122 . 1.382(6) no C122 C123 . 1.400(7) no C123 C124 . 1.346(8) no C124 C125 . 1.356(8) no C125 C126 . 1.388(7) no C131 C136 . 1.384(5) no C131 C132 . 1.394(5) no C132 C133 . 1.390(6) no C133 C134 . 1.364(7) no C134 C135 . 1.364(7) no C135 C136 . 1.382(6) no O2 P2 . 1.506(3) yes P2 C211 . 1.791(4) no P2 C231 . 1.799(4) no P2 C221 . 1.799(4) no C211 C212 . 1.376(5) no C211 C216 . 1.385(5) no C212 C213 . 1.385(6) no C213 C214 . 1.344(7) no C214 C215 . 1.378(7) no C215 C216 . 1.379(6) no C221 C226 . 1.382(5) no C221 C222 . 1.386(6) no C222 C223 . 1.399(7) no C223 C224 . 1.361(7) no C224 C225 . 1.360(7) no C225 C226 . 1.379(6) no C231 C232 . 1.382(5) no C231 C236 . 1.382(5) no C232 C233 . 1.387(6) no C233 C234 . 1.359(7) no C234 C235 . 1.371(7) no C235 C236 . 1.380(6) no O3 P3 . 1.508(3) yes P3 C321 . 1.795(4) no P3 C311 . 1.804(4) no P3 C331 . 1.807(4) no C311 C312 . 1.371(6) no C311 C316 . 1.378(6) no C312 C313 . 1.389(7) no C313 C314 . 1.353(8) no C314 C315 . 1.354(7) no C315 C316 . 1.388(6) no C321 C326 . 1.384(5) no C321 C322 . 1.396(5) no C322 C323 . 1.379(6) no C323 C324 . 1.357(6) no C324 C325 . 1.375(6) no C325 C326 . 1.384(6) no C331 C332 . 1.379(5) no C331 C336 . 1.384(5) no C332 C333 . 1.373(6) no C333 C334 . 1.370(6) no C334 C335 . 1.362(6) no C335 C336 . 1.378(6) no O4 P4 . 1.517(3) yes P4 C431 . 1.781(4) no P4 C421 . 1.795(4) no P4 C411 . 1.803(4) no C411 C412 . 1.373(5) no C411 C416 . 1.390(5) no C412 C413 . 1.384(6) no C413 C414 . 1.364(7) no C414 C415 . 1.379(7) no C415 C416 . 1.379(6) no C421 C422 . 1.379(5) no C421 C426 . 1.397(5) no C422 C423 . 1.383(6) no C423 C424 . 1.377(6) no C424 C425 . 1.368(6) no C425 C426 . 1.379(5) no C431 C436 . 1.373(6) no C431 C432 . 1.378(6) no C432 C433 . 1.383(7) no C433 C434 . 1.349(8) no C434 C435 . 1.333(8) no C435 C436 . 1.387(7) no Ni S1 . 2.2236(12) yes Ni S1 2_645 2.2236(12) no Ni S2 . 2.2043(12) yes Ni S2 2_645 2.2043(12) no S1 C1 . 1.733(4) yes S2 C1 . 1.715(4) yes C1 C2 . 1.382(6) yes C2 C4 . 1.415(7) yes C2 C3 . 1.416(7) yes C3 N3 . 1.152(6) yes C4 N4 . 1.146(6) yes O C . 1.380(8) no