#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012172.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_2012172 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1020 _journal_page_last 1021 _publ_section_title ; Bis(\m-3,5-di-tert-butylcatecholato-O^1^:O^1^,O^2^)bis[tripyridinecadmium(II)] dipyridine solvate ; loop_ _publ_author_name 'Fukin, Georgy K.' 'Zakharov, Lev N.' 'Maslennikov, Stanislav V.' 'Piskunov, Alexander V.' 'Cherkasov, Vladimir K.' _chemical_formula_moiety 'C58 H70 Cd2 N6 O4 , 2C5 H5 N' _chemical_formula_sum 'C68 H80 Cd2 N8 O4' _chemical_formula_structural '[Cd2 (C5 H5 N)6 (C14 H20 O2)2] , 2C5 H5 N' _chemical_formula_weight 1298.22 _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 15.743(5) _cell_length_b 17.549(6) _cell_length_c 19.945(7) _cell_angle_alpha 91.051(7) _cell_angle_beta 108.916(6) _cell_angle_gamma 111.094(6) _cell_volume 4806(3) _cell_formula_units_Z 3 _cell_measurement_temperature 110.0(10) _exptl_crystal_density_diffrn 1.346 _diffrn_ambient_temperature 110.0(10) 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 Cd1 1.446996(15) .880466(13) -.290369(11) .02054(5) Uani d . 1 . . Cd O1 1.53049(14) .83112(13) -.33592(10) .0230(4) Uani d . 1 . . O N1 1.60369(19) .98051(16) -.21004(14) .0296(6) Uani d . 1 . . N C1 1.47777(19) .77347(17) -.39300(14) .0183(6) Uani d . 1 . . C Cd2 1.190615(15) .773414(13) -.379765(11) .02007(5) Uani d . 1 . . Cd O2 1.33373(14) .78123(13) -.38408(10) .0231(4) Uani d . 1 . . O N2 1.45877(19) .99711(17) -.35347(15) .0315(6) Uani d . 1 . . N C2 1.51968(19) .73554(17) -.42925(15) .0193(6) Uani d . 1 . . C O3 1.10853(13) .82628(12) -.33557(10) .0227(4) Uani d . 1 . . O N3 1.46498(18) .80299(16) -.19363(14) .0280(6) Uani d . 1 . . N C3 1.4584(2) .67601(17) -.49069(15) .0212(6) Uani d . 1 . . C H3A 1.4868 .6523 -.5147 .025 Uiso calc R 1 . . H O4 1.30470(13) .87202(13) -.28562(11) .0238(4) Uani d . 1 . . O N4 1.17746(18) .65418(16) -.32197(13) .0253(5) Uani d . 1 . . N C4 1.3571(2) .65074(18) -.51745(15) .0211(6) Uani d . 1 . . C N5 1.02971(17) .67626(15) -.46187(13) .0244(5) Uani d . 1 . . N C5 1.3167(2) .68781(18) -.48044(15) .0209(6) Uani d . 1 . . C H5A 1.2495 .6725 -.4972 .025 Uiso calc R 1 . . H N6 1.17639(17) .85074(16) -.47627(13) .0237(5) Uani d . 1 . . N C6 1.37329(19) .74669(17) -.41959(14) .0184(6) Uani d . 1 . . C C7 1.6302(2) .75928(18) -.40031(16) .0225(6) Uani d . 1 . . C C8 1.6639(2) .7128(2) -.44508(19) .0373(8) Uani d . 1 . . C H8A 1.6457 .7244 -.4934 .056 Uiso calc R 1 . . H H8B 1.6339 .6545 -.4452 .056 Uiso calc R 1 . . H H8C 1.7334 .7303 -.4248 .056 Uiso calc R 1 . . H C9 1.6611(2) .7387(2) -.32327(17) .0305(7) Uani d . 1 . . C H9A 1.7302 .7535 -.3047 .046 Uiso calc R 1 . . H H9B 1.6284 .6806 -.3240 .046 Uiso calc R 1 . . H H9C 1.6437 .7694 -.2933 .046 Uiso calc R 1 . . H C10 1.6833(2) .85149(19) -.39874(18) .0295(7) Uani d . 1 . . C H10A 1.6644 .8646 -.4465 .044 Uiso calc R 1 . . H H10B 1.7523 .8655 -.3803 .044 Uiso calc R 1 . . H H10C 1.6665 .8824 -.3685 .044 Uiso calc R 1 . . H C11 1.2969(2) .58670(19) -.58502(16) .0259(7) Uani d . 1 . . C C12 1.3206(2) .6226(2) -.64970(17) .0365(8) Uani d . 1 . . C H12A 1.3064 .6713 -.6559 .055 Uiso calc R 1 . . H H12B 1.2819 .5823 -.6921 .055 Uiso calc R 1 . . H H12C 1.3884 .6365 -.6413 .055 Uiso calc R 1 . . H C13 1.3197(2) .5082(2) -.57502(18) .0350(8) Uani d . 1 . . C H13A 1.3048 .4859 -.5347 .053 Uiso calc R 1 . . H H13B 1.3874 .5220 -.5667 .053 Uiso calc R 1 . . H H13C 1.2809 .4679 -.6175 .053 Uiso calc R 1 . . H C14 1.1869(2) .5613(2) -.60304(18) .0351(8) Uani d . 1 . . C H14A 1.1710 .6093 -.6095 .053 Uiso calc R 1 . . H H14B 1.1690 .5368 -.5645 .053 Uiso calc R 1 . . H H14C 1.1519 .5221 -.6464 .053 Uiso calc R 1 . . H C15 1.16164(19) .88272(17) -.27821(14) .0176(5) Uani d . 1 . . C C16 1.12073(19) .92176(17) -.24185(15) .0191(6) Uani d . 1 . . C C17 1.1814(2) .97857(17) -.17902(15) .0209(6) Uani d . 1 . . C H17A 1.1533 1.0028 -.1553 .025 Uiso calc R 1 . . H C18 1.2819(2) 1.00035(18) -.15056(15) .0215(6) Uani d . 1 . . C C19 1.3222(2) .96394(18) -.18818(15) .0207(6) Uani d . 1 . . C H19A 1.3892 .9785 -.1711 .025 Uiso calc R 1 . . H C20 1.2657(2) .90709(17) -.24987(15) .0195(6) Uani d . 1 . . C C21 1.0103(2) .90013(18) -.27210(16) .0218(6) Uani d . 1 . . C C22 .9780(2) .9498(2) -.22870(19) .0356(8) Uani d . 1 . . C H22A .9088 .9341 -.2497 .053 Uiso calc R 1 . . H H22B 1.0102 1.0077 -.2290 .053 Uiso calc R 1 . . H H22C .9946 .9386 -.1802 .053 Uiso calc R 1 . . H C23 .9807(2) .9192(2) -.34925(17) .0291(7) Uani d . 1 . . C H23A .9118 .9056 -.3681 .044 Uiso calc R 1 . . H H23B .9973 .8869 -.3785 .044 Uiso calc R 1 . . H H23C 1.0147 .9769 -.3493 .044 Uiso calc R 1 . . H C24 .9567(2) .80840(18) -.27094(17) .0273(7) Uani d . 1 . . C H24A .8877 .7946 -.2898 .041 Uiso calc R 1 . . H H24B .9753 .7973 -.2225 .041 Uiso calc R 1 . . H H24C .9733 .7757 -.2998 .041 Uiso calc R 1 . . H C25 1.3427(2) 1.0609(2) -.08049(16) .0296(7) Uani d . 1 . . C C26 1.3142(3) 1.0221(2) -.01856(18) .0491(10) Uani d . 1 . . C H26A 1.3252 .9717 -.0144 .074 Uiso calc R 1 . . H H26B 1.2466 1.0104 -.0280 .074 Uiso calc R 1 . . H H26C 1.3530 1.0599 .0254 .074 Uiso calc R 1 . . H C27 1.3246(3) 1.1415(2) -.0868(2) .0418(9) Uani d . 1 . . C H27A 1.3423 1.1662 -.1254 .063 Uiso calc R 1 . . H H27B 1.3632 1.1792 -.0428 .063 Uiso calc R 1 . . H H27C 1.2569 1.1295 -.0963 .063 Uiso calc R 1 . . H C28 1.4521(2) 1.0819(2) -.06166(18) .0396(9) Uani d . 1 . . C H28A 1.4642 1.0320 -.0576 .059 Uiso calc R 1 . . H H28B 1.4880 1.1186 -.0169 .059 Uiso calc R 1 . . H H28C 1.4725 1.1081 -.0987 .059 Uiso calc R 1 . . H C29 1.6862(2) .9699(2) -.20532(18) .0346(8) Uani d . 1 . . C H29A 1.6798 .9247 -.2344 .041 Uiso calc R 1 . . H C30 1.7768(3) 1.0190(2) -.1624(2) .0514(11) Uani d . 1 . . C H30A 1.8299 1.0060 -.1599 .062 Uiso calc R 1 . . H C31 1.7884(3) 1.0886(2) -.1223(2) .0407(9) Uani d . 1 . . C H31A 1.8503 1.1253 -.0937 .049 Uiso calc R 1 . . H C32 1.7086(3) 1.1034(2) -.12484(19) .0415(9) Uani d . 1 . . C H32A 1.7148 1.1495 -.0970 .050 Uiso calc R 1 . . H C33 1.6175(2) 1.0483(2) -.16984(18) .0366(8) Uani d . 1 . . C H33A 1.5633 1.0594 -.1720 .044 Uiso calc R 1 . . H C34 1.5242(4) 1.0192(3) -.3851(3) .092(2) Uani d . 1 . . C H34A 1.5612 .9878 -.3838 .110 Uiso calc R 1 . . H C35 1.5392(4) 1.0874(4) -.4200(3) .111(3) Uani d . 1 . . C H35A 1.5852 1.1004 -.4422 .134 Uiso calc R 1 . . H C36 1.4883(3) 1.1355(2) -.4225(2) .0507(11) Uani d . 1 . . C H36A 1.4988 1.1819 -.4454 .061 Uiso calc R 1 . . H C37 1.4210(3) 1.1130(2) -.3902(2) .0429(9) Uani d . 1 . . C H37A 1.3837 1.1439 -.3908 .052 Uiso calc R 1 . . H C38 1.4083(2) 1.0436(2) -.35618(18) .0339(8) Uani d . 1 . . C H38A 1.3620 1.0292 -.3343 .041 Uiso calc R 1 . . H C39 1.5295(3) .7675(3) -.1815(2) .0504(11) Uani d . 1 . . C H39A 1.5656 .7746 -.2114 .060 Uiso calc R 1 . . H C40 1.5457(3) .7212(3) -.1277(2) .0540(11) Uani d . 1 . . C H40A 1.5921 .6983 -.1212 .065 Uiso calc R 1 . . H C41 1.4925(2) .7093(2) -.08388(17) .0332(8) Uani d . 1 . . C H41A 1.5018 .6780 -.0470 .040 Uiso calc R 1 . . H C42 1.4249(2) .7446(2) -.09561(17) .0335(8) Uani d . 1 . . C H42A 1.3876 .7378 -.0667 .040 Uiso calc R 1 . . H C43 1.4133(2) .7905(2) -.15097(17) .0291(7) Uani d . 1 . . C H43A 1.3670 .8137 -.1587 .035 Uiso calc R 1 . . H C44 1.0973(2) .6132(2) -.30708(17) .0328(8) Uani d . 1 . . C H44A 1.0449 .6295 -.3233 .039 Uiso calc R 1 . . H C45 1.0889(2) .5478(2) -.26862(18) .0355(8) Uani d . 1 . . C H45A 1.0317 .5204 -.2600 .043 Uiso calc R 1 . . H C46 1.1656(3) .5237(2) -.24345(18) .0354(8) Uani d . 1 . . C H46A 1.1623 .4808 -.2164 .042 Uiso calc R 1 . . H C47 1.2487(2) .5651(2) -.25941(19) .0375(8) Uani d . 1 . . C H47A 1.3018 .5497 -.2436 .045 Uiso calc R 1 . . H C48 1.2518(2) .6290(2) -.29880(17) .0302(7) Uani d . 1 . . C H48A 1.3073 .6557 -.3098 .036 Uiso calc R 1 . . H C49 1.0179(2) .6153(2) -.50901(17) .0325(8) Uani d . 1 . . C H49A 1.0727 .6073 -.5101 .039 Uiso calc R 1 . . H C50 .9274(2) .5632(2) -.55662(18) .0375(8) Uani d . 1 . . C H50A .9217 .5207 -.5884 .045 Uiso calc R 1 . . H C51 .8463(2) .5754(2) -.55621(19) .0392(9) Uani d . 1 . . C H51A .7849 .5409 -.5875 .047 Uiso calc R 1 . . H C52 .8569(2) .6389(2) -.50921(19) .0372(8) Uani d . 1 . . C H52A .8036 .6502 -.5092 .045 Uiso calc R 1 . . H C53 .9464(2) .6839(2) -.46352(15) .0230(6) Uani d . 1 . . C H53A .9521 .7243 -.4296 .028 Uiso calc R 1 . . H C54 1.2480(2) .8824(2) -.50224(17) .0291(7) Uani d . 1 . . C H54A 1.3020 .8682 -.4860 .035 Uiso calc R 1 . . H C55 1.2444(2) .9356(2) -.55250(19) .0355(8) Uani d . 1 . . C H55A 1.2958 .9575 -.5690 .043 Uiso calc R 1 . . H C56 1.1642(2) .95562(19) -.57775(17) .0306(7) Uani d . 1 . . C H56A 1.1606 .9912 -.6116 .037 Uiso calc R 1 . . H C57 1.0891(2) .9222(2) -.55212(18) .0330(7) Uani d . 1 . . C H57A 1.0334 .9339 -.5688 .040 Uiso calc R 1 . . H C58 1.0990(2) .8707(2) -.50107(18) .0338(8) Uani d . 1 . . C H58A 1.0491 .8489 -.4831 .041 Uiso calc R 1 . . H Cd3 1.127226(14) .551792(13) .041596(11) .01880(4) Uani d . 1 . . Cd O5 1.01179(13) .45424(13) -.05209(10) .0235(4) Uani d . 1 . . O O6 1.20838(13) .49986(12) -.00538(10) .0221(4) Uani d . 1 . . O N7 1.28652(17) .65429(16) .11787(13) .0258(6) Uani d . 1 . . N N8 1.15553(17) .48167(15) .14082(13) .0228(5) Uani d . 1 . . N N9 1.13295(17) .65917(16) -.02982(13) .0255(6) Uani d . 1 . . N C59 1.04928(19) .41738(17) -.08740(15) .0182(6) Uani d . 1 . . C C60 .9903(2) .35848(17) -.14830(15) .0212(6) Uani d . 1 . . C H60A .9235 .3453 -.1650 .025 Uiso calc R 1 . . H C61 1.0282(2) .31840(18) -.18533(15) .0226(6) Uani d . 1 . . C C62 1.1290(2) .33979(18) -.15800(16) .0224(6) Uani d . 1 . . C H62A 1.1557 .3134 -.1813 .027 Uiso calc R 1 . . H C63 1.1916(2) .39916(17) -.09712(15) .0196(6) Uani d . 1 . . C C64 1.15344(19) .44130(17) -.06123(14) .0183(6) Uani d . 1 . . C C65 1.3016(2) .41812(19) -.06809(17) .0242(6) Uani d . 1 . . C C66 1.3308(2) .3661(2) -.1116(2) .0388(8) Uani d . 1 . . C H66A 1.3998 .3804 -.0912 .058 Uiso calc R 1 . . H H66B 1.3138 .3766 -.1603 .058 Uiso calc R 1 . . H H66C 1.2973 .3086 -.1107 .058 Uiso calc R 1 . . H C67 1.3317(2) .4002(2) .00954(17) .0326(7) Uani d . 1 . . C H67A 1.4003 .4121 .0277 .049 Uiso calc R 1 . . H H67B 1.2963 .3431 .0105 .049 Uiso calc R 1 . . H H67C 1.3173 .4344 .0388 .049 Uiso calc R 1 . . H C68 1.3594(2) .50955(19) -.06921(17) .0280(7) Uani d . 1 . . C H68A 1.4278 .5208 -.0510 .042 Uiso calc R 1 . . H H68B 1.3455 .5439 -.0398 .042 Uiso calc R 1 . . H H68C 1.3410 .5210 -.1175 .042 Uiso calc R 1 . . H C69 .9652(2) .25417(19) -.25270(16) .0270(7) Uani d . 1 . . C C70 .9934(3) .2864(2) -.31681(17) .0392(8) Uani d . 1 . . C H70A 1.0612 .2984 -.3064 .059 Uiso calc R 1 . . H H70B .9811 .3358 -.3254 .059 Uiso calc R 1 . . H H70C .9553 .2451 -.3586 .059 Uiso calc R 1 . . H C71 .9795(3) .1732(2) -.24074(19) .0409(9) Uani d . 1 . . C H71A .9618 .1535 -.2006 .061 Uiso calc R 1 . . H H71B 1.0465 .1824 -.2311 .061 Uiso calc R 1 . . H H71C .9391 .1327 -.2829 .061 Uiso calc R 1 . . H C72 .8566(2) .2364(2) -.27217(19) .0390(9) Uani d . 1 . . C H72A .8364 .2160 -.2332 .058 Uiso calc R 1 . . H H72B .8196 .1957 -.3145 .058 Uiso calc R 1 . . H H72C .8459 .2864 -.2810 .058 Uiso calc R 1 . . H C73 1.3633(2) .6610(2) .0999(2) .0498(12) Uani d . 1 . . C H73A 1.3520 .6259 .0597 .060 Uiso calc R 1 . . H C74 1.4555(3) .7143(2) .1347(2) .0611(13) Uani d . 1 . . C H74A 1.5044 .7190 .1167 .073 Uiso calc R 1 . . H C75 1.4754(3) .7616(2) .1979(2) .0477(10) Uani d . 1 . . C H75A 1.5386 .7975 .2247 .057 Uiso calc R 1 . . H C76 1.3994(3) .7543(2) .2204(2) .0468(10) Uani d . 1 . . C H76A 1.4102 .7852 .2629 .056 Uiso calc R 1 . . H C77 1.3076(2) .7006(2) .17905(18) .0408(9) Uani d . 1 . . C H77A 1.2567 .6962 .1948 .049 Uiso calc R 1 . . H C78 1.2374(2) .4670(2) .16405(17) .0295(7) Uani d . 1 . . C H78A 1.2850 .4912 .1443 .035 Uiso calc R 1 . . H C79 1.2548(2) .4174(2) .21604(17) .0309(7) Uani d . 1 . . C H79A 1.3130 .4095 .2316 .037 Uiso calc R 1 . . H C80 1.1827(2) .38024(19) .24391(17) .0292(7) Uani d . 1 . . C H80A 1.1912 .3458 .2782 .035 Uiso calc R 1 . . H C81 1.0973(2) .39484(19) .22004(16) .0281(7) Uani d . 1 . . C H81A 1.0478 .3702 .2379 .034 Uiso calc R 1 . . H C82 1.0875(2) .44659(18) .16928(15) .0229(6) Uani d . 1 . . C H82A 1.0311 .4574 .1543 .027 Uiso calc R 1 . . H C83 1.1709(2) .6594(2) -.08132(17) .0317(7) Uani d . 1 . . C H83A 1.1914 .6171 -.0878 .038 Uiso calc R 1 . . H C84 1.1806(2) .7195(2) -.12484(18) .0371(8) Uani d . 1 . . C H84A 1.2054 .7169 -.1609 .044 Uiso calc R 1 . . H C85 1.1530(2) .7843(2) -.11413(19) .0414(9) Uani d . 1 . . C H85A 1.1621 .8273 -.1410 .050 Uiso calc R 1 . . H C86 1.1117(3) .7830(2) -.06266(19) .0403(9) Uani d . 1 . . C H86A 1.0905 .8244 -.0552 .048 Uiso calc R 1 . . H C87 1.1022(2) .7195(2) -.02228(18) .0331(7) Uani d . 1 . . C H87A 1.0731 .7186 .0117 .040 Uiso calc R 1 . . H N1S 1.4789(4) .5238(5) -.2368(3) .117(2) Uani d . 1 . . N C1S 1.4740(4) .4494(5) -.2499(4) .111(3) Uani d . 1 . . C H1SB 1.4863 .4202 -.2118 .134 Uiso calc R 1 . . H C2S 1.4515(4) .4129(4) -.3170(5) .111(3) Uani d . 1 . . C H2SA 1.4480 .3594 -.3256 .133 Uiso calc R 1 . . H C3S 1.4339(3) .4581(4) -.3729(3) .0799(17) Uani d . 1 . . C H3SA 1.4181 .4361 -.4201 .096 Uiso calc R 1 . . H C4S 1.4408(3) .5344(3) -.3555(3) .0680(15) Uani d . 1 . . C H4SA 1.4301 .5668 -.3913 .082 Uiso calc R 1 . . H C5S 1.4624(3) .5646(3) -.2884(3) .0692(14) Uani d . 1 . . C H5SA 1.4658 .6178 -.2782 .083 Uiso calc R 1 . . H N2S .8581(4) .8703(3) -.0895(2) .0920(16) Uani d . 1 . . N C6S .8521(4) .7954(3) -.1016(3) .0711(15) Uani d . 1 . . C H6SA .8296 .7711 -.1492 .085 Uiso calc R 1 . . H C7S .8765(3) .7498(3) -.0498(2) .0525(11) Uani d . 1 . . C H7SA .8705 .6962 -.0618 .063 Uiso calc R 1 . . H C8S .9099(3) .7845(3) .0204(2) .0484(10) Uani d . 1 . . C H8SA .9276 .7550 .0571 .058 Uiso calc R 1 . . H C9S .9168(3) .8634(3) .0359(3) .0627(13) Uani d . 1 . . C H9SA .9382 .8884 .0831 .075 Uiso calc R 1 . . H C10S .8911(4) .9049(3) -.0208(3) .0879(18) Uani d . 1 . . C H10D .8969 .9589 -.0108 .105 Uiso calc R 1 . . H N3S 1.1870(3) .1998(3) .5752(2) .0629(10) Uani d . 1 . . N C11S 1.2158(4) .2349(3) .6430(3) .0633(13) Uani d . 1 . . C H11A 1.2259 .2902 .6518 .076 Uiso calc R 1 . . H C12S 1.2315(3) .1920(3) .7014(2) .0545(11) Uani d . 1 . . C H12D 1.2508 .2180 .7480 .065 Uiso calc R 1 . . H C13S 1.2178(3) .1112(2) .6883(2) .0444(9) Uani d . 1 . . C H13D 1.2291 .0813 .7259 .053 Uiso calc R 1 . . H C14S 1.1868(3) .0743(2) .6182(2) .0458(9) Uani d . 1 . . C H14D 1.1759 .0190 .6077 .055 Uiso calc R 1 . . H C15S 1.1726(3) .1207(3) .5649(2) .0555(11) Uani d . 1 . . C H15A 1.1512 .0950 .5179 .067 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 Cd1 .01962(10) .02497(12) .01778(11) .01075(8) .00525(8) .00213(9) O1 .0178(10) .0287(11) .0194(10) .0096(8) .0027(8) -.0042(9) N1 .0307(15) .0244(14) .0261(14) .0068(11) .0050(12) -.0025(11) C1 .0202(14) .0196(14) .0169(14) .0096(11) .0065(11) .0041(11) Cd2 .01971(10) .02487(12) .01681(10) .01091(8) .00544(8) .00198(8) O2 .0189(10) .0325(12) .0166(10) .0108(9) .0040(8) -.0056(9) N2 .0308(15) .0395(17) .0319(15) .0196(13) .0136(12) .0171(13) C2 .0177(13) .0227(15) .0191(14) .0094(11) .0068(11) .0061(11) O3 .0187(10) .0292(11) .0177(10) .0098(8) .0033(8) -.0042(9) N3 .0288(14) .0350(15) .0247(14) .0166(12) .0101(11) .0087(12) C3 .0232(15) .0238(15) .0230(15) .0131(12) .0117(12) .0043(12) O4 .0162(10) .0314(12) .0223(11) .0108(9) .0039(8) -.0059(9) N4 .0256(13) .0274(14) .0240(14) .0116(11) .0088(11) .0066(11) C4 .0211(14) .0232(15) .0202(14) .0096(12) .0076(12) .0019(12) N5 .0225(13) .0268(14) .0196(13) .0081(11) .0039(10) .0005(11) C5 .0165(13) .0273(16) .0179(14) .0098(11) .0036(11) .0016(12) N6 .0254(13) .0294(14) .0189(13) .0139(11) .0073(10) .0044(11) C6 .0191(13) .0239(15) .0164(14) .0124(11) .0068(11) .0045(11) C7 .0171(14) .0257(16) .0267(16) .0096(12) .0088(12) .0028(12) C8 .0273(17) .047(2) .043(2) .0194(15) .0145(15) -.0054(17) C9 .0226(15) .0406(19) .0337(18) .0176(14) .0104(14) .0123(15) C10 .0217(15) .0323(18) .0350(18) .0091(13) .0124(14) .0070(14) C11 .0236(15) .0316(17) .0200(15) .0104(13) .0054(12) -.0031(13) C12 .040(2) .046(2) .0217(17) .0172(16) .0092(15) .0000(15) C13 .0362(19) .0296(18) .0320(19) .0115(15) .0049(15) -.0053(14) C14 .0254(17) .039(2) .0319(18) .0088(14) .0039(14) -.0120(15) C15 .0187(13) .0198(14) .0155(13) .0082(11) .0066(11) .0052(11) C16 .0189(13) .0219(14) .0196(14) .0091(11) .0092(11) .0060(11) C17 .0253(15) .0227(15) .0204(15) .0128(12) .0115(12) .0028(12) C18 .0224(14) .0210(15) .0199(15) .0073(12) .0074(12) .0006(12) C19 .0203(14) .0248(15) .0168(14) .0098(12) .0051(11) .0017(12) C20 .0202(14) .0238(15) .0160(14) .0098(11) .0068(11) .0028(11) C21 .0187(14) .0262(16) .0254(16) .0110(12) .0111(12) .0052(13) C22 .0294(17) .041(2) .043(2) .0191(15) .0149(15) -.0012(16) C23 .0240(16) .0375(19) .0303(17) .0175(14) .0089(13) .0112(14) C24 .0198(15) .0294(17) .0326(17) .0080(12) .0110(13) .0057(14) C25 .0329(17) .0330(18) .0206(16) .0135(14) .0060(13) -.0028(13) C26 .060(3) .058(3) .0219(18) .016(2) .0134(18) -.0022(17) C27 .040(2) .035(2) .042(2) .0145(16) .0063(17) -.0151(16) C28 .0333(19) .043(2) .0294(19) .0139(16) -.0028(15) -.0152(16) C29 .0322(18) .048(2) .0317(18) .0304(16) .0048(15) -.0023(16) C30 .0274(19) .052(3) .054(3) .0110(17) -.0061(18) -.014(2) C31 .0300(19) .039(2) .037(2) .0039(15) .0031(16) -.0026(16) C32 .040(2) .037(2) .036(2) .0030(16) .0131(17) -.0079(16) C33 .0329(18) .037(2) .0347(19) .0080(15) .0130(15) -.0059(16) C34 .106(4) .127(5) .142(5) .096(4) .107(4) .108(4) C35 .111(4) .153(6) .181(6) .105(4) .123(5) .142(5) C36 .039(2) .049(2) .055(3) .0128(18) .0079(19) .029(2) C37 .046(2) .033(2) .046(2) .0185(17) .0071(18) .0117(17) C38 .0347(18) .0350(19) .0351(19) .0166(15) .0125(15) .0090(15) C39 .063(3) .083(3) .045(2) .057(2) .035(2) .035(2) C40 .075(3) .075(3) .048(2) .059(3) .032(2) .032(2) C41 .042(2) .0281(17) .0207(16) .0120(15) .0021(14) .0079(13) C42 .0268(17) .0380(19) .0297(18) .0059(14) .0099(14) .0080(15) C43 .0217(15) .0345(18) .0300(17) .0104(13) .0079(13) .0092(14) C44 .0291(17) .043(2) .0288(18) .0162(15) .0112(14) .0074(15) C45 .0365(19) .037(2) .0330(19) .0106(15) .0162(16) .0090(15) C46 .045(2) .0301(18) .0306(18) .0149(15) .0117(16) .0115(15) C47 .0348(19) .043(2) .036(2) .0213(16) .0075(16) .0148(17) C48 .0271(16) .0342(18) .0284(17) .0128(14) .0076(14) .0084(14) C49 .0294(17) .0376(19) .0285(18) .0105(15) .0110(14) -.0030(15) C50 .0356(19) .038(2) .0292(18) .0050(15) .0097(15) -.0099(15) C51 .0266(17) .038(2) .036(2) .0026(15) .0014(15) -.0074(16) C52 .0231(17) .037(2) .043(2) .0077(14) .0069(15) .0005(16) C53 .0188(14) .0381(18) .0211(15) .0201(13) .0081(12) .0072(13) C54 .0234(15) .0340(18) .0310(18) .0121(13) .0096(13) .0097(14) C55 .0314(18) .037(2) .041(2) .0117(15) .0182(16) .0168(16) C56 .0399(19) .0245(16) .0274(17) .0128(14) .0112(15) .0074(13) C57 .0345(18) .0378(19) .0336(19) .0227(15) .0105(15) .0113(15) C58 .0332(18) .043(2) .0351(19) .0221(16) .0162(15) .0149(16) Cd3 .01698(9) .02276(10) .01723(10) .00864(8) .00569(8) .00336(8) O5 .0171(10) .0306(12) .0218(11) .0097(8) .0054(8) -.0032(9) O6 .0178(10) .0260(11) .0206(10) .0084(8) .0046(8) -.0016(8) N7 .0208(12) .0292(14) .0233(13) .0073(11) .0054(10) .0015(11) N8 .0230(12) .0289(14) .0188(12) .0132(10) .0065(10) .0065(10) N9 .0217(13) .0286(14) .0252(14) .0108(11) .0058(11) .0081(11) C59 .0194(13) .0213(14) .0175(14) .0096(11) .0088(11) .0055(11) C60 .0181(13) .0242(15) .0216(15) .0096(11) .0060(11) .0017(12) C61 .0261(15) .0228(15) .0203(15) .0102(12) .0090(12) .0024(12) C62 .0258(15) .0229(15) .0247(15) .0126(12) .0132(12) .0047(12) C63 .0222(14) .0216(14) .0193(14) .0114(11) .0091(11) .0063(11) C64 .0170(13) .0238(15) .0168(13) .0103(11) .0063(11) .0068(11) C65 .0204(14) .0271(16) .0312(17) .0136(12) .0119(13) .0061(13) C66 .0318(18) .045(2) .049(2) .0230(16) .0176(17) -.0003(17) C67 .0258(16) .043(2) .0363(19) .0204(14) .0112(14) .0164(16) C68 .0188(14) .0313(17) .0342(18) .0086(12) .0109(13) .0075(14) C69 .0291(16) .0298(17) .0207(15) .0131(13) .0056(13) -.0021(13) C70 .048(2) .047(2) .0226(17) .0175(17) .0130(16) -.0007(15) C71 .047(2) .0283(18) .036(2) .0130(16) .0025(17) -.0054(15) C72 .0281(18) .044(2) .0342(19) .0097(15) .0035(15) -.0123(16) C73 .0317(19) .0236(17) .091(3) -.0104(14) .043(2) -.0247(19) C74 .027(2) .051(3) .085(3) -.0117(17) .027(2) -.029(2) C75 .0239(18) .047(2) .053(3) .0034(16) .0024(17) -.0066(19) C76 .034(2) .058(3) .030(2) .0043(17) .0046(16) -.0101(17) C77 .0302(18) .052(2) .0306(19) .0050(16) .0118(15) -.0079(16) C78 .0277(16) .0366(18) .0279(17) .0148(14) .0113(13) .0088(14) C79 .0278(16) .0345(18) .0298(18) .0167(14) .0044(14) .0054(14) C80 .0379(18) .0226(16) .0251(16) .0113(14) .0088(14) .0080(13) C81 .0293(16) .0256(16) .0262(16) .0058(13) .0111(13) .0047(13) C82 .0189(14) .0271(16) .0201(15) .0078(12) .0050(11) .0036(12) C83 .0260(16) .0358(19) .0327(18) .0099(14) .0117(14) .0085(15) C84 .0287(17) .042(2) .0316(19) .0041(15) .0105(15) .0123(16) C85 .0348(19) .036(2) .038(2) .0044(15) .0039(16) .0199(17) C86 .050(2) .0306(19) .037(2) .0188(17) .0065(17) .0070(16) C87 .0402(19) .0313(18) .0267(17) .0172(15) .0067(15) .0031(14) N1S .079(4) .217(7) .068(3) .059(4) .039(3) .029(4) C1S .073(4) .172(8) .124(6) .066(5) .053(4) .117(6) C2S .071(4) .063(4) .227(9) .036(3) .074(5) .037(5) C3S .060(3) .097(4) .068(3) .007(3) .032(3) -.017(3) C4S .036(2) .080(4) .072(3) .006(2) .017(2) .041(3) C5S .045(3) .065(3) .091(4) .016(2) .024(3) -.008(3) N2S .164(5) .116(4) .070(3) .106(4) .075(3) .055(3) C6S .097(4) .105(4) .051(3) .069(3) .042(3) .027(3) C7S .050(2) .053(3) .059(3) .021(2) .023(2) .014(2) C8S .043(2) .051(2) .048(2) .0126(18) .0176(19) .021(2) C9S .078(3) .070(3) .057(3) .033(3) .040(3) .018(2) C10S .145(5) .073(4) .102(5) .071(4) .080(4) .036(3) N3S .088(3) .073(3) .055(2) .050(2) .038(2) .029(2) C11S .080(3) .049(3) .078(3) .032(2) .040(3) .019(2) C12S .059(3) .055(3) .051(3) .019(2) .025(2) .005(2) C13S .041(2) .050(2) .046(2) .0160(18) .0216(18) .0195(19) C14S .043(2) .044(2) .051(2) .0177(18) .0176(19) .0055(19) C15S .064(3) .080(3) .034(2) .040(2) .017(2) .012(2) 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 Cd1 O1 . 2.206(2) yes Cd1 O4 . 2.224(2) yes Cd1 O2 . 2.278(2) yes Cd1 N3 . 2.381(3) yes Cd1 N2 . 2.404(3) yes Cd1 N1 . 2.440(3) yes O1 C1 . 1.323(3) yes N1 C33 . 1.331(4) ? N1 C29 . 1.352(4) ? C1 C2 . 1.417(4) ? C1 C6 . 1.441(4) yes Cd2 O3 . 2.209(2) yes Cd2 O2 . 2.237(2) yes Cd2 O4 . 2.281(2) yes Cd2 N6 . 2.373(2) yes Cd2 N4 . 2.384(3) yes Cd2 N5 . 2.471(2) yes O2 C6 . 1.341(3) yes N2 C38 . 1.320(4) ? N2 C34 . 1.324(4) ? C2 C3 . 1.409(4) ? C2 C7 . 1.534(4) ? O3 C15 . 1.316(3) yes N3 C43 . 1.327(4) ? N3 C39 . 1.333(4) ? C3 C4 . 1.399(4) ? C3 H3A . .9300 ? O4 C20 . 1.343(3) yes N4 C44 . 1.340(4) ? N4 C48 . 1.344(4) ? C4 C5 . 1.399(4) ? C4 C11 . 1.526(4) ? N5 C49 . 1.330(4) ? N5 C53 . 1.356(3) ? C5 C6 . 1.387(4) ? C5 H5A . .9300 ? N6 C58 . 1.332(4) ? N6 C54 . 1.337(4) ? C7 C10 . 1.525(4) ? C7 C8 . 1.529(4) ? C7 C9 . 1.546(4) ? C8 H8A . .9600 ? C8 H8B . .9600 ? C8 H8C . .9600 ? C9 H9A . .9600 ? C9 H9B . .9600 ? C9 H9C . .9600 ? C10 H10A . .9600 ? C10 H10B . .9600 ? C10 H10C . .9600 ? C11 C14 . 1.537(4) ? C11 C12 . 1.541(4) ? C11 C13 . 1.545(5) ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? C15 C16 . 1.419(4) ? C15 C20 . 1.440(4) yes C16 C17 . 1.403(4) ? C16 C21 . 1.539(4) ? C17 C18 . 1.396(4) ? C17 H17A . .9300 ? C18 C19 . 1.399(4) ? C18 C25 . 1.531(4) ? C19 C20 . 1.381(4) ? C19 H19A . .9300 ? C21 C24 . 1.530(4) ? C21 C22 . 1.531(4) ? C21 C23 . 1.537(4) ? C22 H22A . .9600 ? C22 H22B . .9600 ? C22 H22C . .9600 ? C23 H23A . .9600 ? C23 H23B . .9600 ? C23 H23C . .9600 ? C24 H24A . .9600 ? C24 H24B . .9600 ? C24 H24C . .9600 ? C25 C28 . 1.538(4) ? C25 C26 . 1.537(4) ? C25 C27 . 1.540(5) ? C26 H26A . .9600 ? C26 H26B . .9600 ? C26 H26C . .9600 ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? C28 H28A . .9600 ? C28 H28B . .9600 ? C28 H28C . .9600 ? C29 C30 . 1.343(5) ? C29 H29A . .9300 ? C30 C31 . 1.368(5) ? C30 H30A . .9300 ? C31 C32 . 1.358(5) ? C31 H31A . .9300 ? C32 C33 . 1.390(5) ? C32 H32A . .9300 ? C33 H33A . .9300 ? C34 C35 . 1.381(6) ? C34 H34A . .9300 ? C35 C36 . 1.349(6) ? C35 H35A . .9300 ? C36 C37 . 1.358(5) ? C36 H36A . .9300 ? C37 C38 . 1.387(5) ? C37 H37A . .9300 ? C38 H38A . .9300 ? C39 C40 . 1.373(5) ? C39 H39A . .9300 ? C40 C41 . 1.365(5) ? C40 H40A . .9300 ? C41 C42 . 1.376(5) ? C41 H41A . .9300 ? C42 C43 . 1.381(4) ? C42 H42A . .9300 ? C43 H43A . .9300 ? C44 C45 . 1.383(4) ? C44 H44A . .9300 ? C45 C46 . 1.368(5) ? C45 H45A . .9300 ? C46 C47 . 1.391(5) ? C46 H46A . .9300 ? C47 C48 . 1.377(4) ? C47 H47A . .9300 ? C48 H48A . .9300 ? C49 C50 . 1.386(4) ? C49 H49A . .9300 ? C50 C51 . 1.369(5) ? C50 H50A . .9300 ? C51 C52 . 1.369(5) ? C51 H51A . .9300 ? C52 C53 . 1.333(4) ? C52 H52A . .9300 ? C53 H53A . .9300 ? C54 C55 . 1.384(4) ? C54 H54A . .9300 ? C55 C56 . 1.373(5) ? C55 H55A . .9300 ? C56 C57 . 1.382(4) ? C56 H56A . .9300 ? C57 C58 . 1.381(4) ? C57 H57A . .9300 ? C58 H58A . .9300 ? Cd3 O6 . 2.219(2) yes Cd3 O5 2_765 2.231(2) yes Cd3 O5 . 2.273(2) yes Cd3 N8 . 2.354(2) yes Cd3 N9 . 2.376(3) yes Cd3 N7 . 2.453(2) yes O5 C59 . 1.338(3) yes O5 Cd3 2_765 2.231(2) ? O6 C64 . 1.319(3) yes N7 C77 . 1.329(4) ? N7 C73 . 1.335(4) ? N8 C82 . 1.334(3) ? N8 C78 . 1.342(4) ? N9 C87 . 1.337(4) ? N9 C83 . 1.345(4) ? C59 C60 . 1.392(4) ? C59 C64 . 1.442(4) yes C60 C61 . 1.402(4) ? C60 H60A . .9300 ? C61 C62 . 1.400(4) ? C61 C69 . 1.528(4) ? C62 C63 . 1.404(4) ? C62 H62A . .9300 ? C63 C64 . 1.414(4) ? C63 C65 . 1.541(4) ? C65 C66 . 1.526(4) ? C65 C68 . 1.538(4) ? C65 C67 . 1.539(4) ? C66 H66A . .9600 ? C66 H66B . .9600 ? C66 H66C . .9600 ? C67 H67A . .9600 ? C67 H67B . .9600 ? C67 H67C . .9600 ? C68 H68A . .9600 ? C68 H68B . .9600 ? C68 H68C . .9600 ? C69 C71 . 1.528(5) ? C69 C72 . 1.533(4) ? C69 C70 . 1.538(4) ? C70 H70A . .9600 ? C70 H70B . .9600 ? C70 H70C . .9600 ? C71 H71A . .9600 ? C71 H71B . .9600 ? C71 H71C . .9600 ? C72 H72A . .9600 ? C72 H72B . .9600 ? C72 H72C . .9600 ? C73 C74 . 1.346(5) ? C73 H73A . .9300 ? C74 C75 . 1.376(5) ? C74 H74A . .9300 ? C75 C76 . 1.374(5) ? C75 H75A . .9300 ? C76 C77 . 1.370(5) ? C76 H76A . .9300 ? C77 H77A . .9300 ? C78 C79 . 1.388(4) ? C78 H78A . .9300 ? C79 C80 . 1.383(4) ? C79 H79A . .9300 ? C80 C81 . 1.393(4) ? C80 H80A . .9300 ? C81 C82 . 1.381(4) ? C81 H81A . .9300 ? C82 H82A . .9300 ? C83 C84 . 1.377(4) ? C83 H83A . .9300 ? C84 C85 . 1.390(5) ? C84 H84A . .9300 ? C85 C86 . 1.379(5) ? C85 H85A . .9300 ? C86 C87 . 1.380(4) ? C86 H86A . .9300 ? C87 H87A . .9300 ? N1S C5S . 1.275(7) ? N1S C1S . 1.295(9) ? C1S C2S . 1.353(10) ? C1S H1SB . .9300 ? C2S C3S . 1.391(8) ? C2S H2SA . .9300 ? C3S C4S . 1.335(7) ? C3S H3SA . .9300 ? C4S C5S . 1.317(7) ? C4S H4SA . .9300 ? C5S H5SA . .9300 ? N2S C6S . 1.296(6) ? N2S C10S . 1.339(7) ? C6S C7S . 1.359(6) ? C6S H6SA . .9300 ? C7S C8S . 1.367(6) ? C7S H7SA . .9300 ? C8S C9S . 1.370(6) ? C8S H8SA . .9300 ? C9S C10S . 1.385(6) ? C9S H9SA . .9300 ? C10S H10D . .9300 ? N3S C15S . 1.324(6) ? N3S C11S . 1.336(6) ? C11S C12S . 1.402(6) ? C11S H11A . .9300 ? C12S C13S . 1.361(6) ? C12S H12D . .9300 ? C13S C14S . 1.382(5) ? C13S H13D . .9300 ? C14S C15S . 1.360(5) ? C14S H14D . .9300 ? C15S H15A . .9300 ? _cod_database_code 2012172