#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011978.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_2011978 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 515 _journal_page_last 516 _publ_section_title ; Nd[Al(^i^PrO)~4~]~3~, a novel tetranuclear alkoxide forming merohedrally twinned crystals ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' _[local]_cod_cif_authors_sg_Hall 'P 2y1' loop_ _publ_author_name 'Moustiakimov, Marat' 'Kritikos, Mikael' 'Westin, Gunnar' _chemical_formula_moiety 'C36 H84 Al3 Nd O12' _chemical_formula_sum 'C36 H84 Al3 Nd O12' _chemical_formula_iupac '[Nd {Al (C3 H7 O)4}3]' _chemical_formula_weight 934.21 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.1476(15) _cell_length_b 22.6558(16) _cell_length_c 16.9355(19) _cell_angle_alpha 90 _cell_angle_beta 90.221(14) _cell_angle_gamma 90 _cell_volume 5044.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.230 _diffrn_ambient_temperature 110(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 Nd1 .87887(2) .511856(10) .03536(2) .02095(6) Uani d . 1 A . Nd Al1 .77068(14) .63671(8) -.01340(12) .0256(4) Uani d . 1 A . Al Al2 1.11738(16) .48621(9) -.00331(14) .0326(4) Uani d . 1 A . Al Al3 .74068(14) .41185(8) .12536(11) .0246(4) Uani d . 1 A . Al O1 .8688(3) .61453(18) .0540(3) .0258(10) Uani d . 1 . . O C1 .957(3) .6350(14) .112(2) .042(10) Uiso d PD .195(17) A 1 C H1 .9816 .6001 .1433 .051 Uiso calc PR .195(17) A 1 H C2 1.043(2) .6613(13) .070(2) .020(7) Uiso d PD .195(17) A 1 C H2 1.0445 .6462 .0157 .024 Uiso calc PR .195(17) A 1 H H3 1.1070 .6509 .0968 .024 Uiso calc PR .195(17) A 1 H H4 1.0358 .7044 .0689 .024 Uiso calc PR .195(17) A 1 H C3 .901(2) .6752(18) .1659(17) .037(9) Uiso d PD .195(17) A 1 C H5 .8299 .6630 .1688 .045 Uiso calc PR .195(17) A 1 H H6 .9052 .7157 .1456 .045 Uiso calc PR .195(17) A 1 H H7 .9318 .6736 .2188 .045 Uiso calc PR .195(17) A 1 H C4 .9313(6) .6607(4) .0902(5) .027(2) Uiso d PD .805(17) A 2 C H8 .8930 .6987 .0881 .033 Uiso calc PR .805(17) A 2 H C5 1.0256(6) .6670(4) .0429(7) .035(2) Uiso d PD .805(17) A 2 C H9 1.0079 .6791 -.0110 .042 Uiso calc PR .805(17) A 2 H H10 1.0617 .6292 .0415 .042 Uiso calc PR .805(17) A 2 H H11 1.0695 .6970 .0671 .042 Uiso calc PR .805(17) A 2 H C6 .9508(8) .6451(5) .1752(5) .044(3) Uiso d PD .805(17) A 2 C H12 .8859 .6429 .2034 .053 Uiso calc PR .805(17) A 2 H H13 .9938 .6755 .1995 .053 Uiso calc PR .805(17) A 2 H H14 .9853 .6068 .1782 .053 Uiso calc PR .805(17) A 2 H O2 .7536(3) .56076(16) -.0406(3) .0220(8) Uani d . 1 . . O C7 .6685(5) .5359(3) -.0833(4) .0292(14) Uani d . 1 A . C H15 .6911 .4976 -.1067 .035 Uiso calc R 1 . . H C8 .5829(4) .5233(3) -.0287(4) .0359(15) Uani d . 1 . . C H16 .6059 .4962 .0128 .043 Uiso calc R 1 A . H H17 .5268 .5052 -.0582 .043 Uiso calc R 1 . . H H18 .5597 .5602 -.0046 .043 Uiso calc R 1 . . H C9 .6380(5) .5767(3) -.1509(4) .0371(15) Uani d . 1 . . C H19 .6963 .5827 -.1859 .045 Uiso calc R 1 A . H H20 .6160 .6148 -.1294 .045 Uiso calc R 1 . . H H21 .5819 .5589 -.1808 .045 Uiso calc R 1 . . H O3 1.0038(3) .4986(2) -.0610(3) .0303(11) Uani d . 1 . . O C10 1.0114(5) .5114(4) -.1448(4) .0335(14) Uani d . 1 A . C H22 1.0778 .4954 -.1639 .040 Uiso calc R 1 . . H C11 .9271(6) .4796(4) -.1889(4) .0475(19) Uani d . 1 . . C H23 .9313 .4371 -.1781 .057 Uiso calc R 1 A . H H24 .9344 .4864 -.2457 .057 Uiso calc R 1 . . H H25 .8610 .4946 -.1713 .057 Uiso calc R 1 . . H C12 1.0117(7) .5768(4) -.1585(5) .0474(19) Uani d . 1 . . C H26 1.0672 .5949 -.1281 .057 Uiso calc R 1 A . H H27 .9466 .5935 -.1414 .057 Uiso calc R 1 . . H H28 1.0215 .5848 -.2148 .057 Uiso calc R 1 . . H O4 1.0430(3) .48805(19) .0826(3) .0273(10) Uani d . 1 . . O C13 1.0691(6) .4690(3) .1621(4) .0386(17) Uani d . 1 A . C H29 1.0177 .4861 .1989 .046 Uiso calc R 1 . . H C14 1.0633(7) .4026(4) .1689(5) .052(2) Uani d . 1 . . C H30 .9950 .3893 .1538 .062 Uiso calc R 1 A . H H31 1.0775 .3909 .2235 .062 Uiso calc R 1 . . H H32 1.1135 .3846 .1338 .062 Uiso calc R 1 . . H C15 1.1740(6) .4928(5) .1861(5) .065(3) Uani d . 1 . . C H33 1.1730 .5360 .1846 .078 Uiso calc R 1 A . H H34 1.2254 .4780 .1493 .078 Uiso calc R 1 . . H H35 1.1905 .4795 .2397 .078 Uiso calc R 1 . . H O5 .7911(3) .42107(18) .0283(3) .0273(9) Uani d . 1 . . O C16 .7932(6) .3771(3) -.0340(5) .0383(16) Uani d . 1 A . C H36 .7964 .3983 -.0857 .046 Uiso calc R 1 . . H C17 .8877(7) .3412(4) -.0257(6) .061(2) Uani d . 1 . . C H37 .9472 .3672 -.0289 .073 Uiso calc R 1 A . H H38 .8905 .3120 -.0683 .073 Uiso calc R 1 . . H H39 .8875 .3209 .0254 .073 Uiso calc R 1 . . H C18 .6964(6) .3409(3) -.0332(5) .0516(19) Uani d . 1 . . C H40 .6377 .3671 -.0394 .062 Uiso calc R 1 A . H H41 .6913 .3197 .0171 .062 Uiso calc R 1 . . H H42 .6977 .3124 -.0767 .062 Uiso calc R 1 . . H O6 .7962(3) .48158(18) .1515(2) .0221(8) Uani d . 1 . . O C19 .7711(5) .5166(3) .2190(4) .0334(14) Uani d . 1 A . C H43 .8296 .5435 .2305 .040 Uiso calc R 1 . . H C20 .6779(6) .5544(3) .2011(4) .0406(17) Uani d . 1 . . C H44 .6920 .5800 .1558 .049 Uiso calc R 1 A . H H45 .6617 .5787 .2473 .049 Uiso calc R 1 . . H H46 .6199 .5288 .1887 .049 Uiso calc R 1 . . H C21 .7537(6) .4775(3) .2909(4) .0406(17) Uani d . 1 . . C H47 .8158 .4550 .3024 .049 Uiso calc R 1 A . H H48 .6977 .4501 .2801 .049 Uiso calc R 1 . . H H49 .7366 .5022 .3365 .049 Uiso calc R 1 . . H O7 .8272(3) .6802(2) -.0804(3) .0412(11) Uani d . 1 . . O C22 .8114(6) .7137(3) -.1507(5) .0426(17) Uani d . 1 A . C H50 .7819 .6870 -.1919 .051 Uiso calc R 1 . . H C23 .9126(6) .7345(3) -.1783(5) .051(2) Uani d . 1 . . C H51 .9575 .7005 -.1863 .062 Uiso calc R 1 A . H H52 .9425 .7608 -.1386 .062 Uiso calc R 1 . . H H53 .9046 .7559 -.2282 .062 Uiso calc R 1 . . H C24 .7412(7) .7636(4) -.1390(6) .062(3) Uani d . 1 . . C H54 .6752 .7488 -.1212 .075 Uiso calc R 1 A . H H55 .7325 .7849 -.1889 .075 Uiso calc R 1 . . H H56 .7694 .7904 -.0991 .075 Uiso calc R 1 . . H O8 .6614(3) .66056(17) .0299(3) .0360(11) Uani d . 1 . . O C25 .6298(5) .7173(3) .0536(4) .0374(16) Uani d . 1 A . C H57 .6802 .7471 .0347 .045 Uiso calc R 1 . . H C26 .5273(6) .7310(4) .0180(6) .062(3) Uani d . 1 . . C H58 .5321 .7299 -.0397 .075 Uiso calc R 1 A . H H59 .5055 .7704 .0348 .075 Uiso calc R 1 . . H H60 .4776 .7017 .0357 .075 Uiso calc R 1 . . H C27 .6256(10) .7194(4) .1424(5) .070(3) Uani d . 1 . . C H61 .6931 .7107 .1642 .084 Uiso calc R 1 A . H H62 .5767 .6901 .1615 .084 Uiso calc R 1 . . H H63 .6044 .7589 .1594 .084 Uiso calc R 1 . . H O9 1.1731(4) .4197(2) -.0161(3) .0475(14) Uani d . 1 . . O C28 1.2360(18) .4090(11) -.0865(17) .070(8) Uiso d PD .393(17) A 1 C H64 1.2431 .4444 -.1212 .084 Uiso calc PR .393(17) A 1 H C29 1.3352(14) .3872(10) -.0541(14) .060(7) Uiso d PD .393(17) A 1 C H65 1.3751 .4208 -.0347 .072 Uiso calc PR .393(17) A 1 H H66 1.3729 .3670 -.0958 .072 Uiso calc PR .393(17) A 1 H H67 1.3224 .3598 -.0106 .072 Uiso calc PR .393(17) A 1 H C30 1.1760(17) .3599(11) -.1239(16) .063(7) Uiso d PD .393(17) A 1 C H68 1.1130 .3758 -.1465 .076 Uiso calc PR .393(17) A 1 H H69 1.1595 .3302 -.0838 .076 Uiso calc PR .393(17) A 1 H H70 1.2165 .3416 -.1657 .076 Uiso calc PR .393(17) A 1 H C31 1.2246(9) .3791(6) -.0619(7) .043(3) Uiso d PD .607(17) A 2 C H71 1.2701 .3561 -.0259 .051 Uiso calc PR .607(17) A 2 H C32 1.2901(11) .4105(7) -.1186(9) .058(4) Uiso d PD .607(17) A 2 C H72 1.3343 .4381 -.0901 .070 Uiso calc PR .607(17) A 2 H H73 1.2476 .4323 -.1563 .070 Uiso calc PR .607(17) A 2 H H74 1.3320 .3818 -.1472 .070 Uiso calc PR .607(17) A 2 H C33 1.1527(10) .3360(6) -.1006(8) .051(4) Uiso d PD .607(17) A 2 C H75 1.1121 .3162 -.0601 .061 Uiso calc PR .607(17) A 2 H H76 1.1918 .3065 -.1301 .061 Uiso calc PR .607(17) A 2 H H77 1.1075 .3572 -.1370 .061 Uiso calc PR .607(17) A 2 H O10 1.1918(4) .5464(2) -.0159(4) .0587(19) Uani d . 1 . . O C34 1.2912(11) .5625(6) -.0382(11) .021(4) Uiso d PD .38(3) A 1 C H78 1.3364 .5285 -.0248 .025 Uiso calc PR .38(3) A 1 H C35 1.3182(15) .6124(8) .0189(12) .036(6) Uiso d PD .38(3) A 1 C H79 1.2999 .6009 .0727 .044 Uiso calc PR .38(3) A 1 H H80 1.2805 .6481 .0041 .044 Uiso calc PR .38(3) A 1 H H81 1.3914 .6203 .0164 .044 Uiso calc PR .38(3) A 1 H C36 1.3160(16) .5805(9) -.1198(11) .041(5) Uiso d PD .38(3) A 1 C H82 1.3001 .5482 -.1562 .049 Uiso calc PR .38(3) A 1 H H83 1.3886 .5900 -.1231 .049 Uiso calc PR .38(3) A 1 H H84 1.2759 .6154 -.1341 .049 Uiso calc PR .38(3) A 1 H C37 1.3000(9) .5570(5) -.0098(8) .033(3) Uiso d PD .62(3) A 2 C H85 1.3376 .5186 -.0096 .040 Uiso calc PR .62(3) A 2 H C38 1.3314(12) .5931(7) .0588(8) .054(4) Uiso d PD .62(3) A 2 C H86 1.3177 .5713 .1076 .065 Uiso calc PR .62(3) A 2 H H87 1.2931 .6302 .0589 .065 Uiso calc PR .62(3) A 2 H H88 1.4043 .6017 .0553 .065 Uiso calc PR .62(3) A 2 H C39 1.3195(12) .5895(7) -.0859(9) .055(4) Uiso d PD .62(3) A 2 C H89 1.2997 .5645 -.1307 .066 Uiso calc PR .62(3) A 2 H H90 1.3920 .5991 -.0897 .066 Uiso calc PR .62(3) A 2 H H91 1.2795 .6260 -.0869 .066 Uiso calc PR .62(3) A 2 H O11 .6124(4) .41890(19) .1349(3) .0376(11) Uani d . 1 . . O C40 .5140(15) .3935(9) .1309(11) .032(6) Uiso d PD .381(16) A 1 C H92 .5048 .3764 .0769 .039 Uiso calc PR .381(16) A 1 H C41 .4338(18) .4395(9) .1424(14) .064(7) Uiso d PD .381(16) A 1 C H93 .4424 .4708 .1031 .076 Uiso calc PR .381(16) A 1 H H94 .4401 .4563 .1956 .076 Uiso calc PR .381(16) A 1 H H95 .3665 .4216 .1362 .076 Uiso calc PR .381(16) A 1 H C42 .504(2) .3444(10) .1894(16) .072(8) Uiso d PD .381(16) A 1 C H96 .5591 .3157 .1810 .086 Uiso calc PR .381(16) A 1 H H97 .4384 .3249 .1824 .086 Uiso calc PR .381(16) A 1 H H98 .5092 .3604 .2430 .086 Uiso calc PR .381(16) A 1 H C43 .5308(10) .3774(7) .1334(6) .031(3) Uiso d PD .619(16) A 2 C H99 .5565 .3377 .1173 .037 Uiso calc PR .619(16) A 2 H C44 .4478(11) .3981(7) .0761(8) .058(4) Uiso d PD .619(16) A 2 C H100 .4754 .3998 .0225 .070 Uiso calc PR .619(16) A 2 H H101 .4240 .4373 .0918 .070 Uiso calc PR .619(16) A 2 H H102 .3907 .3702 .0774 .070 Uiso calc PR .619(16) A 2 H C45 .4901(10) .3749(6) .2157(6) .043(3) Uiso d PD .619(16) A 2 C H103 .5440 .3621 .2519 .052 Uiso calc PR .619(16) A 2 H H104 .4334 .3469 .2178 .052 Uiso calc PR .619(16) A 2 H H105 .4661 .4142 .2313 .052 Uiso calc PR .619(16) A 2 H O12 .7983(4) .3517(2) .1655(3) .0379(11) Uani d . 1 . . O C46 .7756(6) .3129(3) .2304(5) .0432(18) Uani d . 1 A . C H106 .7159 .3289 .2600 .052 Uiso calc R 1 . . H C47 .8665(7) .3110(4) .2846(5) .052(2) Uani d . 1 . . C H107 .8804 .3507 .3049 .063 Uiso calc R 1 A . H H108 .9258 .2967 .2554 .063 Uiso calc R 1 . . H H109 .8526 .2843 .3288 .063 Uiso calc R 1 . . H C48 .7485(8) .2537(4) .1972(6) .071(3) Uani d . 1 . . C H110 .6892 .2576 .1623 .085 Uiso calc R 1 A . H H111 .7324 .2265 .2404 .085 Uiso calc R 1 . . H H112 .8061 .2382 .1671 .085 Uiso calc R 1 . . H Nd2 .59685(2) .176531(11) .53977(2) .02245(7) Uani d . 1 B . Nd Al4 .74701(14) .06410(8) .50547(11) .0256(4) Uani d . 1 B . Al Al5 .36960(12) .18785(8) .46029(13) .0257(4) Uani d . 1 B . Al Al6 .69738(15) .29054(8) .63035(11) .0282(4) Uani d . 1 B . Al O13 .6312(4) .07487(19) .5577(3) .0283(11) Uani d . 1 . . O C49 .5706(12) .0254(7) .5731(11) .024(4) Uiso d PD .39(2) B 1 C H113 .5253 .0491 .6083 .028 Uiso calc PR .39(2) B 1 H C50 .4868(12) .0116(10) .5215(11) .041(5) Uiso d PD .39(2) B 1 C H114 .4806 .0423 .4810 .049 Uiso calc PR .39(2) B 1 H H115 .4238 .0098 .5522 .049 Uiso calc PR .39(2) B 1 H H116 .4988 -.0266 .4962 .049 Uiso calc PR .39(2) B 1 H C51 .602(2) -.0109(11) .6383(14) .077(9) Uiso d PD .39(2) B 1 C H117 .6624 .0065 .6633 .092 Uiso calc PR .39(2) B 1 H H118 .6186 -.0506 .6191 .092 Uiso calc PR .39(2) B 1 H H119 .5470 -.0134 .6769 .092 Uiso calc PR .39(2) B 1 H C52 .5755(11) .0288(7) .5952(9) .046(5) Uiso d PD .61(2) B 2 C H120 .6121 -.0094 .5868 .055 Uiso calc PR .61(2) B 2 H C53 .4723(11) .0247(8) .5579(10) .058(5) Uiso d PD .61(2) B 2 C H121 .4795 .0175 .5011 .069 Uiso calc PR .61(2) B 2 H H122 .4354 .0617 .5663 .069 Uiso calc PR .61(2) B 2 H H123 .4344 -.0079 .5819 .069 Uiso calc PR .61(2) B 2 H C54 .5641(15) .0389(9) .6816(9) .083(6) Uiso d PD .61(2) B 2 C H124 .6315 .0417 .7062 .099 Uiso calc PR .61(2) B 2 H H125 .5266 .0059 .7050 .099 Uiso calc PR .61(2) B 2 H H126 .5266 .0757 .6904 .099 Uiso calc PR .61(2) B 2 H O14 .7428(3) .14050(17) .4768(3) .0231(9) Uani d . 1 . . O C55 .8137(5) .1750(3) .4317(4) .0320(14) Uani d . 1 B . C H127 .7770 .2108 .4121 .038 Uiso calc R 1 . . H C56 .8987(6) .1952(3) .4814(5) .053(2) Uani d . 1 . . C H128 .8721 .2169 .5269 .064 Uiso calc R 1 B . H H129 .9431 .2210 .4505 .064 Uiso calc R 1 . . H H130 .9376 .1609 .5000 .064 Uiso calc R 1 . . H C57 .8487(6) .1403(3) .3604(5) .046(2) Uani d . 1 . . C H131 .7894 .1280 .3293 .056 Uiso calc R 1 B . H H132 .8866 .1054 .3779 .056 Uiso calc R 1 . . H H133 .8928 .1652 .3278 .056 Uiso calc R 1 . . H O15 .4962(3) .1816(2) .4248(2) .0229(8) Uani d . 1 . . O C58 .5285(5) .1708(4) .3453(4) .0379(17) Uani d . 1 B . C H134 .5991 .1866 .3399 .045 Uiso calc R 1 . . H C59 .4625(7) .2031(4) .2879(5) .0459(19) Uani d . 1 . . C H135 .4621 .2452 .3011 .055 Uiso calc R 1 B . H H136 .3930 .1876 .2905 .055 Uiso calc R 1 . . H H137 .4890 .1978 .2344 .055 Uiso calc R 1 . . H C60 .5326(7) .1049(4) .3294(4) .0458(19) Uani d . 1 . . C H138 .5761 .0858 .3691 .055 Uiso calc R 1 B . H H139 .5606 .0979 .2767 .055 Uiso calc R 1 . . H H140 .4639 .0883 .3323 .055 Uiso calc R 1 . . H O16 .4206(3) .18575(19) .5592(2) .0268(10) Uani d . 1 . . O C61 .3674(6) .2007(3) .6307(4) .0342(16) Uani d . 1 B . C H141 .4043 .1820 .6760 .041 Uiso calc R 1 . . H C62 .3690(6) .2667(3) .6427(4) .0420(18) Uani d . 1 . . C H142 .4397 .2804 .6450 .050 Uiso calc R 1 B . H H143 .3347 .2765 .6923 .050 Uiso calc R 1 . . H H144 .3338 .2860 .5986 .050 Uiso calc R 1 . . H C63 .2614(5) .1768(4) .6293(4) .0503(18) Uani d . 1 . . C H145 .2637 .1338 .6231 .060 Uiso calc R 1 B . H H146 .2239 .1941 .5849 .060 Uiso calc R 1 . . H H147 .2272 .1867 .6789 .060 Uiso calc R 1 . . H O17 .6531(3) .27548(19) .5320(3) .0291(10) Uani d . 1 . . O C64 .6390(5) .3162(3) .4677(5) .0352(15) Uani d . 1 B . C H148 .6409 .2934 .4172 .042 Uiso calc R 1 . . H C65 .5369(7) .3452(3) .4738(5) .052(2) Uani d . 1 . . C H149 .4837 .3149 .4745 .062 Uiso calc R 1 B . H H150 .5264 .3712 .4283 .062 Uiso calc R 1 . . H H151 .5338 .3684 .5226 .062 Uiso calc R 1 . . H C66 .7247(6) .3600(3) .4667(5) .0501(19) Uani d . 1 . . C H152 .7895 .3390 .4617 .060 Uiso calc R 1 B . H H153 .7245 .3827 .5159 .060 Uiso calc R 1 . . H H154 .7159 .3868 .4218 .060 Uiso calc R 1 . . H O18 .6580(3) .21757(19) .6580(2) .0288(10) Uani d . 1 . . O C67 .6794(7) .1892(3) .7333(4) .048(2) Uani d . 1 B . C H155 .6244 .1601 .7453 .058 Uiso calc R 1 . . H C68 .7803(8) .1568(4) .7250(5) .062(3) Uani d . 1 . . C H156 .7746 .1270 .6832 .074 Uiso calc R 1 B . H H157 .7974 .1374 .7751 .074 Uiso calc R 1 . . H H158 .8338 .1851 .7114 .074 Uiso calc R 1 . . H C69 .6867(10) .2322(4) .7974(5) .075(3) Uani d . 1 . . C H159 .6207 .2517 .8044 .090 Uiso calc R 1 B . H H160 .7383 .2619 .7844 .090 Uiso calc R 1 . . H H161 .7059 .2120 .8464 .090 Uiso calc R 1 . . H O19 .7298(4) .0201(2) .4257(3) .0341(10) Uani d . 1 . . O C70 .7879(19) -.0289(8) .3942(11) .038(5) Uiso d PD .419(19) B 1 C H162 .8607 -.0282 .4115 .045 Uiso calc PR .419(19) B 1 H C71 .732(2) -.0839(10) .4225(15) .085(9) Uiso d PD .419(19) B 1 C H163 .7403 -.0878 .4798 .101 Uiso calc PR .419(19) B 1 H H164 .7604 -.1188 .3964 .101 Uiso calc PR .419(19) B 1 H H165 .6597 -.0805 .4095 .101 Uiso calc PR .419(19) B 1 H C72 .776(2) -.0257(11) .3052(11) .079(8) Uiso d PD .419(19) B 1 C H166 .8147 .0081 .2851 .095 Uiso calc PR .419(19) B 1 H H167 .7042 -.0212 .2916 .095 Uiso calc PR .419(19) B 1 H H168 .8025 -.0621 .2815 .095 Uiso calc PR .419(19) B 1 H C73 .7582(11) -.0337(6) .3966(7) .029(3) Uiso d PD .581(19) B 2 C H169 .7888 -.0574 .4404 .034 Uiso calc PR .581(19) B 2 H C74 .6660(13) -.0647(9) .3667(12) .083(6) Uiso d PD .581(19) B 2 C H170 .6164 -.0685 .4095 .100 Uiso calc PR .581(19) B 2 H H171 .6849 -.1041 .3478 .100 Uiso calc PR .581(19) B 2 H H172 .6359 -.0420 .3233 .100 Uiso calc PR .581(19) B 2 H C75 .8353(12) -.0273(7) .3322(10) .066(5) Uiso d PD .581(19) B 2 C H173 .8949 -.0062 .3526 .079 Uiso calc PR .581(19) B 2 H H174 .8055 -.0051 .2882 .079 Uiso calc PR .581(19) B 2 H H175 .8558 -.0665 .3137 .079 Uiso calc PR .581(19) B 2 H O20 .8379(4) .0460(2) .5722(3) .0407(12) Uani d . 1 . . O C76 .9435(6) .0303(3) .5686(5) .0437(19) Uani d . 1 B . C H176 .9695 .0402 .5148 .052 Uiso calc R 1 . . H C77 .9574(8) -.0341(4) .5822(6) .063(3) Uani d . 1 . . C H177 .9190 -.0563 .5424 .075 Uiso calc R 1 B . H H178 .9327 -.0444 .6350 .075 Uiso calc R 1 . . H H179 1.0298 -.0440 .5783 .075 Uiso calc R 1 . . H C78 1.0016(6) .0673(4) .6292(5) .051(2) Uani d . 1 . . C H180 .9911 .1093 .6180 .061 Uiso calc R 1 B . H H181 1.0743 .0581 .6262 .061 Uiso calc R 1 . . H H182 .9766 .0583 .6823 .061 Uiso calc R 1 . . H O21 .3144(4) .2551(2) .4473(3) .0369(12) Uani d . 1 . . O C79 .2439(12) .2860(9) .3980(13) .026(5) Uiso d PD .43(5) B 1 C H183 .2331 .2633 .3480 .031 Uiso calc PR .43(5) B 1 H C80 .1442(13) .2902(11) .4423(17) .047(6) Uiso d PD .43(5) B 1 C H184 .1193 .2505 .4542 .057 Uiso calc PR .43(5) B 1 H H185 .0940 .3111 .4098 .057 Uiso calc PR .43(5) B 1 H H186 .1549 .3119 .4917 .057 Uiso calc PR .43(5) B 1 H C81 .2812(13) .3476(10) .3785(15) .035(5) Uiso d PD .43(5) B 1 C H187 .3457 .3450 .3499 .042 Uiso calc PR .43(5) B 1 H H188 .2914 .3699 .4275 .042 Uiso calc PR .43(5) B 1 H H189 .2305 .3678 .3456 .042 Uiso calc PR .43(5) B 1 H C82 .2419(11) .2730(9) .3838(12) .043(5) Uiso d PD .57(5) B 2 C H190 .2446 .2443 .3390 .051 Uiso calc PR .57(5) B 2 H C83 .1378(10) .2756(8) .4164(13) .043(5) Uiso d PD .57(5) B 2 C H191 .1158 .2359 .4314 .052 Uiso calc PR .57(5) B 2 H H192 .0912 .2915 .3764 .052 Uiso calc PR .57(5) B 2 H H193 .1373 .3013 .4630 .052 Uiso calc PR .57(5) B 2 H C84 .2755(12) .3332(8) .3568(13) .044(4) Uiso d PD .57(5) B 2 C H194 .3436 .3304 .3337 .053 Uiso calc PR .57(5) B 2 H H195 .2772 .3602 .4020 .053 Uiso calc PR .57(5) B 2 H H196 .2277 .3481 .3170 .053 Uiso calc PR .57(5) B 2 H O22 .3051(4) .1268(2) .4314(3) .0397(12) Uani d . 1 . . O C85 .2046(5) .1032(3) .4333(5) .0387(17) Uani d . 1 B . C H197 .1624 .1289 .4683 .046 Uiso calc R 1 . . H C86 .2090(6) .0430(3) .4691(6) .054(2) Uani d . 1 . . C H198 .2369 .0457 .5227 .064 Uiso calc R 1 B . H H199 .2526 .0176 .4370 .064 Uiso calc R 1 . . H H200 .1403 .0263 .4712 .064 Uiso calc R 1 . . H C87 .1587(7) .1049(5) .3512(5) .063(2) Uani d . 1 . . C H201 .1574 .1457 .3321 .076 Uiso calc R 1 B . H H202 .0892 .0893 .3528 .076 Uiso calc R 1 . . H H203 .1999 .0807 .3155 .076 Uiso calc R 1 . . H O23 .8266(4) .2947(2) .6387(3) .0464(13) Uani d . 1 . . O C88 .907(2) .3331(13) .6557(16) .037(9) Uiso d PD .36(2) B 1 C H204 .8829 .3750 .6567 .044 Uiso calc PR .36(2) B 1 H C89 .987(3) .3242(19) .5937(16) .114(16) Uiso d PD .36(2) B 1 C H205 .9618 .3379 .5424 .137 Uiso calc PR .36(2) B 1 H H206 1.0046 .2822 .5902 .137 Uiso calc PR .36(2) B 1 H H207 1.0484 .3467 .6081 .137 Uiso calc PR .36(2) B 1 H C90 .956(2) .3157(13) .7353(14) .067(8) Uiso d PD .36(2) B 1 C H208 .9061 .3199 .7777 .080 Uiso calc PR .36(2) B 1 H H209 1.0144 .3415 .7459 .080 Uiso calc PR .36(2) B 1 H H210 .9792 .2746 .7328 .080 Uiso calc PR .36(2) B 1 H C91 .8999(15) .3346(10) .6685(13) .064(8) Uiso d PD .64(2) B 2 C H211 .8739 .3566 .7154 .077 Uiso calc PR .64(2) B 2 H C92 .9396(12) .3761(6) .6055(9) .066(5) Uiso d PD .64(2) B 2 C H212 .8847 .4024 .5882 .080 Uiso calc PR .64(2) B 2 H H213 .9640 .3531 .5604 .080 Uiso calc PR .64(2) B 2 H H214 .9956 .3996 .6272 .080 Uiso calc PR .64(2) B 2 H C93 .9885(19) .2935(10) .6909(15) .119(9) Uiso d PD .64(2) B 2 C H215 .9655 .2649 .7304 .143 Uiso calc PR .64(2) B 2 H H216 1.0445 .3170 .7128 .143 Uiso calc PR .64(2) B 2 H H217 1.0119 .2725 .6438 .143 Uiso calc PR .64(2) B 2 H O24 .6262(4) .3449(2) .6713(3) .0410(11) Uani d . 1 . . O C94 .6402(7) .3863(3) .7322(5) .0483(19) Uani d . 1 B . C H218 .6985 .3731 .7659 .058 Uiso calc R 1 . . H C95 .5468(8) .3891(5) .7827(6) .067(3) Uani d . 1 . . C H219 .5335 .3500 .8053 .080 Uiso calc R 1 B . H H220 .4885 .4013 .7504 .080 Uiso calc R 1 . . H H221 .5573 .4176 .8254 .080 Uiso calc R 1 . . H C96 .6676(9) .4450(3) .6958(6) .063(3) Uani d . 1 . . C H222 .7297 .4407 .6645 .076 Uiso calc R 1 B . H H223 .6790 .4742 .7377 .076 Uiso calc R 1 . . H H224 .6118 .4583 .6616 .076 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 Nd1 .01795(12) .01907(15) .02585(16) -.00080(12) .00198(14) .00269(17) Al1 .0242(9) .0184(9) .0343(11) .0014(7) .0059(7) .0026(7) Al2 .0191(9) .0314(10) .0474(12) -.0005(8) .0071(9) -.0070(9) Al3 .0277(9) .0196(9) .0266(9) -.0054(7) .0011(7) .0043(7) O1 .027(2) .017(2) .033(3) -.0063(16) -.0020(19) -.0089(18) O2 .0156(16) .0216(19) .029(2) .0041(14) -.008(2) .0014(19) C7 .027(3) .023(3) .037(4) -.002(2) -.006(3) -.004(3) C8 .021(3) .039(4) .047(4) -.007(2) -.010(3) .008(3) C9 .039(4) .039(4) .034(4) .003(3) -.008(3) .001(3) O3 .026(2) .038(3) .027(3) -.0029(17) .0196(17) -.0019(18) C10 .025(3) .035(3) .041(4) .008(3) .015(3) .001(4) C11 .050(5) .068(5) .025(4) -.002(4) .004(3) .003(3) C12 .058(5) .047(5) .037(4) .003(4) .014(4) .014(3) O4 .015(2) .032(2) .035(3) .0036(16) -.0032(18) -.0060(18) C13 .033(4) .055(5) .028(4) -.004(3) -.006(3) -.003(3) C14 .055(5) .052(5) .048(5) .021(4) -.013(4) .008(4) C15 .030(4) .111(9) .056(5) -.010(4) -.015(4) -.010(5) O5 .037(2) .023(2) .022(2) -.0045(17) .004(2) -.0014(17) C16 .067(5) .026(3) .022(3) -.012(3) .006(4) -.008(3) C17 .082(6) .032(4) .069(6) .005(4) .013(6) -.023(4) C18 .071(5) .048(4) .035(4) -.032(4) .001(4) -.010(4) O6 .023(2) .026(2) .018(2) -.0055(16) .0076(16) -.0017(16) C19 .036(3) .036(4) .028(3) -.005(3) .005(3) -.014(3) C20 .044(4) .040(4) .038(4) .008(3) .019(3) -.005(3) C21 .055(4) .038(4) .030(4) -.007(3) .009(3) -.002(3) O7 .040(2) .035(3) .049(3) .001(3) .007(2) .017(2) C22 .035(4) .043(4) .049(5) .005(3) .008(3) .018(3) C23 .044(4) .043(4) .067(5) .005(3) .023(4) .027(4) C24 .059(5) .060(5) .069(6) .017(4) .026(5) .034(4) O8 .037(2) .019(2) .052(3) .0035(15) .014(2) -.005(2) C25 .037(3) .018(3) .058(5) .009(2) .016(3) .001(3) C26 .042(4) .047(5) .098(8) .015(3) .010(5) .028(5) C27 .110(9) .051(5) .050(5) .026(5) .021(6) -.004(4) O9 .044(3) .040(3) .058(4) .016(2) .012(3) -.011(2) O10 .028(3) .035(3) .112(6) -.004(2) .020(3) -.007(3) O11 .030(3) .030(2) .053(3) -.005(2) .001(2) .0092(19) O12 .044(3) .033(3) .036(3) .005(2) .006(2) .016(2) C46 .050(4) .035(4) .045(4) .010(3) .015(4) .025(3) C47 .064(6) .050(5) .043(4) .017(4) .008(4) .020(4) C48 .073(6) .044(5) .095(8) -.014(5) .002(6) .033(5) Nd2 .02260(13) .02053(16) .02421(16) .00079(12) -.00072(15) -.00071(17) Al4 .0263(9) .0211(9) .0295(10) .0017(7) .0002(7) .0007(7) Al5 .0199(7) .0303(10) .0270(9) .0000(7) -.0024(9) .0014(8) Al6 .0355(10) .0238(10) .0255(10) -.0031(8) .0002(8) -.0032(7) O13 .032(2) .022(2) .031(3) -.0051(19) .008(2) .0046(19) O14 .0204(19) .022(2) .027(2) -.0007(15) .0092(17) .0003(17) C55 .033(3) .026(3) .037(3) -.006(3) .015(2) .011(3) C56 .034(4) .056(5) .070(6) -.019(3) .000(4) .010(4) C57 .056(5) .035(4) .049(5) .012(3) .022(4) .017(3) O15 .0199(17) .034(2) .0152(19) .0038(19) -.0001(14) -.001(2) C58 .037(4) .064(5) .013(3) -.012(4) .005(2) -.007(3) C59 .051(5) .055(5) .032(4) .010(4) .006(4) .005(3) C60 .056(5) .054(5) .027(4) .007(4) -.001(3) -.014(3) O16 .0229(19) .032(3) .025(2) .0038(18) .0072(15) .0033(17) C61 .049(4) .030(3) .024(3) .006(3) .005(3) -.005(2) C62 .054(5) .034(4) .038(4) .012(3) .017(4) -.007(3) C63 .042(4) .063(5) .046(4) -.016(5) .019(3) -.008(4) O17 .039(2) .025(2) .023(2) -.0018(17) -.001(2) .0028(19) C64 .052(4) .027(3) .027(3) -.005(3) -.001(4) .010(3) C65 .069(5) .033(4) .053(6) .010(4) -.010(4) .014(4) C66 .064(5) .043(4) .044(4) -.002(3) .024(5) .015(4) O18 .037(2) .031(2) .019(2) .0000(18) -.0013(18) .0037(17) C67 .067(5) .049(5) .027(4) -.002(4) -.005(3) .017(3) C68 .072(6) .072(7) .041(5) .011(5) -.023(4) .006(4) C69 .131(10) .063(6) .032(5) .004(6) -.003(5) .007(4) O19 .041(2) .025(3) .036(2) .006(2) .0000(19) -.002(2) O20 .039(3) .041(3) .042(3) .010(2) -.008(2) .002(2) C76 .035(4) .055(5) .041(4) .009(3) -.002(3) .004(3) C77 .058(6) .059(6) .071(7) .009(5) -.008(5) -.001(5) C78 .035(4) .066(5) .052(5) .006(4) -.019(4) .002(4) O21 .030(2) .041(3) .040(3) .009(2) -.006(2) .001(2) O22 .028(3) .042(3) .049(3) -.009(2) .004(2) -.008(2) C85 .020(3) .046(4) .050(5) -.006(3) .003(3) -.015(3) C86 .042(4) .053(4) .066(6) -.022(3) .009(5) .001(4) C87 .040(4) .096(7) .053(6) -.014(5) -.009(4) -.012(5) O23 .036(3) .051(3) .052(3) -.011(2) -.004(3) -.009(3) O24 .056(3) .035(2) .031(2) .004(2) .005(2) -.0120(19) C94 .064(5) .033(4) .048(5) -.002(3) .008(4) -.011(3) C95 .073(7) .062(6) .064(6) -.009(5) .030(5) -.020(5) C96 .089(7) .036(5) .065(6) -.009(4) .023(5) -.009(4) 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 Nd1 O3 . 2.339(4) yes Nd1 O1 . 2.351(4) yes Nd1 O6 . 2.353(4) yes Nd1 O4 . 2.361(4) yes Nd1 O2 . 2.361(4) yes Nd1 O5 . 2.362(4) yes Al1 O7 . 1.678(5) yes Al1 O8 . 1.704(5) yes Al1 O1 . 1.791(5) yes Al1 O2 . 1.795(4) yes Al2 O9 . 1.689(5) yes Al2 O10 . 1.692(5) yes Al2 O4 . 1.756(5) yes Al2 O3 . 1.803(5) yes Al3 O12 . 1.699(5) yes Al3 O11 . 1.703(5) yes Al3 O5 . 1.787(5) yes Al3 O6 . 1.795(4) yes O1 C4 . 1.463(9) ? O1 C1 . 1.59(4) ? C1 C2 . 1.473(19) ? C1 C3 . 1.480(19) ? C4 C5 . 1.485(9) ? C4 C6 . 1.504(10) ? O2 C7 . 1.444(7) ? C7 C8 . 1.487(9) ? C7 C9 . 1.525(9) ? O3 C10 . 1.453(8) ? C10 C12 . 1.500(11) ? C10 C11 . 1.517(10) ? O4 C13 . 1.454(8) ? C13 C14 . 1.510(11) ? C13 C15 . 1.535(10) ? O5 C16 . 1.451(8) ? C16 C17 . 1.490(12) ? C16 C18 . 1.514(9) ? O6 C19 . 1.431(7) ? C19 C20 . 1.524(10) ? C19 C21 . 1.524(10) ? O7 C22 . 1.427(8) ? C22 C24 . 1.474(11) ? C22 C23 . 1.489(10) ? O8 C25 . 1.410(7) ? C25 C27 . 1.505(10) ? C25 C26 . 1.506(10) ? O9 C31 . 1.383(13) ? O9 C28 . 1.47(3) ? C28 C29 . 1.495(18) ? C28 C30 . 1.502(18) ? C31 C32 . 1.475(14) ? C31 C33 . 1.508(13) ? O10 C34 . 1.410(15) ? O10 C37 . 1.446(13) ? C34 C36 . 1.478(16) ? C34 C35 . 1.529(15) ? C37 C38 . 1.478(13) ? C37 C39 . 1.509(14) ? O11 C40 . 1.42(2) ? O11 C43 . 1.426(14) ? C40 C42 . 1.495(17) ? C40 C41 . 1.496(17) ? C43 C45 . 1.495(13) ? C43 C44 . 1.531(14) ? O12 C46 . 1.441(7) ? C46 C48 . 1.497(12) ? C46 C47 . 1.506(12) ? Nd2 O14 . 2.346(4) yes Nd2 O18 . 2.347(4) yes Nd2 O16 . 2.351(4) yes Nd2 O15 . 2.352(4) yes Nd2 O17 . 2.364(4) yes Nd2 O13 . 2.366(4) yes Al4 O20 . 1.692(5) yes Al4 O19 . 1.693(5) yes Al4 O13 . 1.780(5) yes Al4 O14 . 1.799(4) yes Al5 O22 . 1.694(5) yes Al5 O21 . 1.701(5) yes Al5 O15 . 1.778(4) yes Al5 O16 . 1.802(4) yes Al6 O24 . 1.697(5) yes Al6 O23 . 1.707(6) yes Al6 O18 . 1.795(5) yes Al6 O17 . 1.795(5) yes O13 C49 . 1.402(16) ? O13 C52 . 1.426(16) ? C49 C51 . 1.435(16) ? C49 C50 . 1.438(15) ? C52 C54 . 1.490(15) ? C52 C53 . 1.497(14) ? O14 C55 . 1.438(7) ? C55 C56 . 1.469(10) ? C55 C57 . 1.514(10) ? O15 C58 . 1.435(7) ? C58 C59 . 1.493(11) ? C58 C60 . 1.518(12) ? O16 C61 . 1.441(7) ? C61 C63 . 1.494(10) ? C61 C62 . 1.509(9) ? O17 C64 . 1.439(8) ? C64 C65 . 1.499(10) ? C64 C66 . 1.500(9) ? O18 C67 . 1.454(8) ? C67 C69 . 1.463(12) ? C67 C68 . 1.523(13) ? O19 C73 . 1.368(13) ? O19 C70 . 1.45(2) ? C70 C72 . 1.516(17) ? C70 C71 . 1.524(17) ? C73 C74 . 1.489(15) ? C73 C75 . 1.498(14) ? O20 C76 . 1.434(8) ? C76 C77 . 1.489(12) ? C76 C78 . 1.527(11) ? O21 C79 . 1.428(19) ? O21 C82 . 1.491(18) ? C79 C80 . 1.516(15) ? C79 C81 . 1.517(16) ? C82 C83 . 1.479(14) ? C82 C84 . 1.505(15) ? O22 C85 . 1.425(7) ? C85 C86 . 1.493(11) ? C85 C87 . 1.514(11) ? O23 C88 . 1.40(3) ? O23 C91 . 1.41(3) ? C88 C89 . 1.510(19) ? C88 C90 . 1.545(18) ? C91 C92 . 1.516(16) ? C91 C93 . 1.536(17) ? O24 C94 . 1.407(8) ? C94 C95 . 1.501(12) ? C94 C96 . 1.510(11) ? _cod_database_code 2011978