#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7100000.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_7100000 _journal_name_full 'Chemical Communications' _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'G.W.V.Cave' 'M.C.Ferrarelli' 'J.L.Atwood' _publ_section_title ; Nano-dimensions for the pyrogallol[4]arene cavity ; _chemical_name_common ; 2,8,14,20-tetrapropyl-4,5,6,10,11,12,16,17,18,22,23,24 - dodecahydroxycalix(4)arene bis(4-(pyridin-4-yl)pyridine) propanone clathrate ; _chemical_formula_moiety ; (C40H48O12) (N2C10H8)2 OC3H6 ; _chemical_formula_sum 'C63 H70 N4 O13' _chemical_formula_weight 1091.23 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.480(8) _cell_length_b 15.086(6) _cell_length_c 18.231(7) _cell_angle_alpha 90.00 _cell_angle_beta 109.750(6) _cell_angle_gamma 90.00 _cell_volume 5560(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.304 _diffrn_ambient_temperature 173(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.19608(16) 0.5253(2) 0.27214(19) 0.0454(9) Uani 1 1 d . . . N1 N 0.5745(2) 0.3049(3) 0.5596(2) 0.0482(11) Uani 1 1 d . . . C1 C 0.2919(2) 0.3716(3) 0.1992(2) 0.0314(11) Uani 1 1 d . . . H1 H 0.2852 0.3343 0.1553 0.038 Uiso 1 1 calc R . . O2 O 0.31511(18) 0.5259(2) 0.39206(19) 0.0499(10) Uani 1 1 d . . . N2 N 0.6980(2) 0.3744(3) 0.9680(2) 0.0443(10) Uani 1 1 d . . . C2 C 0.2394(2) 0.4218(3) 0.2024(2) 0.0304(11) Uani 1 1 d . . . H2 H -0.021(3) 0.417(4) 0.227(3) 0.081(19) Uiso 1 1 d . . . O3 O 0.41829(15) 0.4341(2) 0.38547(17) 0.0450(9) Uani 1 1 d . . . N3 N 0.0802(2) 0.7855(3) 0.6979(2) 0.0452(10) Uani 1 1 d . . . C3 C 0.2488(2) 0.4741(3) 0.2686(3) 0.0346(11) Uani 1 1 d . . . H3 H 0.110(3) 0.498(3) 0.229(3) 0.072(18) Uiso 1 1 d . . . O4 O 0.49854(15) 0.2925(2) 0.40816(19) 0.0387(8) Uani 1 1 d . . . N4 N 0.1888(2) 0.6069(4) 0.4019(3) 0.0639(14) Uani 1 1 d . . . C4 C 0.3084(2) 0.4749(3) 0.3270(2) 0.0359(11) Uani 1 1 d . . . H4 H -0.020(2) 0.194(3) 0.229(3) 0.028(16) Uiso 1 1 d . . . H6 H 0.277(6) -0.088(8) 0.445(7) 0.095(17) Uiso 1 1 d . . . O5 O 0.50240(15) 0.1426(2) 0.49217(17) 0.0416(9) Uani 1 1 d . . . C5 C 0.3610(2) 0.4257(3) 0.3223(2) 0.0335(11) Uani 1 1 d . . . H5 H 0.451(2) 0.367(4) 0.399(3) 0.077(17) Uiso 1 1 d . . . O6 O 0.42324(17) 0.0015(2) 0.43004(17) 0.0385(8) Uani 1 1 d . . . C6 C 0.3549(2) 0.3720(3) 0.2569(2) 0.0301(11) Uani 1 1 d . . . O7 O 0.29839(16) -0.0721(2) 0.39041(19) 0.0417(9) Uani 1 1 d . . . C7 C 0.4114(2) 0.3166(3) 0.2526(2) 0.0342(11) Uani 1 1 d . . . H7 H 0.4528 0.3506 0.2793 0.041 Uiso 1 1 calc R . . O8 O 0.17219(18) -0.0643(2) 0.39522(18) 0.0480(9) Uani 1 1 d . . . C8 C 0.4100(2) 0.2982(3) 0.1686(2) 0.0416(12) Uani 1 1 d . . . H8A H 0.4499 0.2636 0.1712 0.050 Uiso 1 1 calc R . . H8B H 0.3709 0.2612 0.1418 0.050 Uiso 1 1 calc R . . O9 O 0.07502(16) 0.0202(2) 0.28511(19) 0.0409(9) Uani 1 1 d . . . C9 C 0.4076(3) 0.3822(4) 0.1192(3) 0.0715(18) Uani 1 1 d . . . H9A H 0.4067 0.3635 0.0668 0.086 Uiso 1 1 calc R . . H9B H 0.3656 0.4137 0.1126 0.086 Uiso 1 1 calc R . . O10 O 0.00547(19) 0.1720(2) 0.2193(2) 0.0424(10) Uani 1 1 d . . . C10 C 0.4609(3) 0.4430(4) 0.1500(4) 0.092(2) Uani 1 1 d . . . H10A H 0.4583 0.4693 0.1981 0.138 Uiso 1 1 calc R . . H10B H 0.4578 0.4900 0.1118 0.138 Uiso 1 1 calc R . . H10C H 0.5030 0.4117 0.1613 0.138 Uiso 1 1 calc R . . H10 H 0.052(2) 0.064(3) 0.259(3) 0.054(17) Uiso 1 1 d . . . O11 O -0.01515(16) 0.3509(2) 0.22944(18) 0.0442(9) Uani 1 1 d . . . C11 C 0.3747(2) 0.1588(3) 0.2669(2) 0.0315(11) Uani 1 1 d . . . H11 H 0.3443 0.1645 0.2154 0.038 Uiso 1 1 calc R . . O12 O 0.06677(16) 0.4715(2) 0.19932(18) 0.0402(8) Uani 1 1 d . . . C12 C 0.4155(2) 0.2301(3) 0.2987(2) 0.0300(11) Uani 1 1 d . . . H12 H 0.133(3) -0.037(5) 0.390(4) 0.13(3) Uiso 1 1 d . . . C13 C 0.4582(2) 0.2228(3) 0.3749(2) 0.0307(11) Uani 1 1 d . . . H13 H 0.355(2) 0.510(3) 0.425(3) 0.058(17) Uiso 1 1 d . . . C14 C 0.4591(2) 0.1447(3) 0.4164(2) 0.0316(11) Uani 1 1 d . . . H14 H 0.387(3) -0.025(3) 0.416(3) 0.059(18) Uiso 1 1 d . . . C15 C 0.4182(2) 0.0749(3) 0.3834(2) 0.0300(10) Uani 1 1 d . . . H15 H 0.514(3) 0.085(4) 0.500(3) 0.10(2) Uiso 1 1 d . . . C16 C 0.3756(2) 0.0796(3) 0.3057(2) 0.0281(10) Uani 1 1 d . . . H16 H 0.527(3) 0.277(4) 0.459(4) 0.11(2) Uiso 1 1 d . . . C17 C 0.3337(2) 0.0007(3) 0.2654(2) 0.0305(11) Uani 1 1 d . . . H17 H 0.3545 -0.0530 0.2959 0.037 Uiso 1 1 calc R . . C18 C 0.3343(2) -0.0136(3) 0.1822(2) 0.0405(12) Uani 1 1 d . . . H18A H 0.3067 -0.0660 0.1599 0.049 Uiso 1 1 calc R . . H18B H 0.3132 0.0384 0.1503 0.049 Uiso 1 1 calc R . . H18 H 0.208(3) 0.557(4) 0.318(4) 0.09(2) Uiso 1 1 d . . . C19 C 0.4007(3) -0.0269(4) 0.1746(3) 0.0629(16) Uani 1 1 d . . . H19A H 0.4195 -0.0834 0.2001 0.076 Uiso 1 1 calc R . . H19B H 0.4304 0.0215 0.2025 0.076 Uiso 1 1 calc R . . C20 C 0.3994(3) -0.0288(5) 0.0909(3) 0.092(2) Uani 1 1 d . . . H20A H 0.3719 -0.0784 0.0634 0.138 Uiso 1 1 calc R . . H20B H 0.4445 -0.0364 0.0902 0.138 Uiso 1 1 calc R . . H20C H 0.3811 0.0270 0.0651 0.138 Uiso 1 1 calc R . . C21 C 0.2136(2) 0.0503(3) 0.2123(2) 0.0303(11) Uani 1 1 d . . . H21 H 0.2237 0.0776 0.1707 0.036 Uiso 1 1 calc R . . C22 C 0.2641(2) 0.0066(3) 0.2686(2) 0.0277(10) Uani 1 1 d . . . C23 C 0.2491(2) -0.0297(3) 0.3318(2) 0.0331(11) Uani 1 1 d . . . C24 C 0.1858(2) -0.0243(3) 0.3336(2) 0.0327(11) Uani 1 1 d . . . C25 C 0.1367(2) 0.0194(3) 0.2763(2) 0.0306(11) Uani 1 1 d . . . C26 C 0.1492(2) 0.0569(3) 0.2125(2) 0.0280(10) Uani 1 1 d . . . C27 C 0.0942(2) 0.1036(3) 0.1485(2) 0.0311(11) Uani 1 1 d . . . H27 H 0.0518 0.0767 0.1491 0.037 Uiso 1 1 calc R . . C28 C 0.0979(2) 0.0847(3) 0.0669(2) 0.0376(12) Uani 1 1 d . . . H28A H 0.1381 0.1131 0.0628 0.045 Uiso 1 1 calc R . . H28B H 0.1021 0.0200 0.0609 0.045 Uiso 1 1 calc R . . C29 C 0.0389(2) 0.1176(3) 0.0019(2) 0.0496(14) Uani 1 1 d . . . H29A H 0.0361 0.1828 0.0060 0.060 Uiso 1 1 calc R . . H29B H -0.0016 0.0918 0.0074 0.060 Uiso 1 1 calc R . . C30 C 0.0417(3) 0.0942(4) -0.0776(3) 0.0759(19) Uani 1 1 d . . . H30A H 0.0788 0.1254 -0.0859 0.114 Uiso 1 1 calc R . . H30B H 0.0003 0.1119 -0.1179 0.114 Uiso 1 1 calc R . . H30C H 0.0479 0.0301 -0.0806 0.114 Uiso 1 1 calc R . . C31 C 0.1303(2) 0.2636(3) 0.1474(2) 0.0310(11) Uani 1 1 d . . . H31 H 0.1630 0.2429 0.1272 0.037 Uiso 1 1 calc R . . C32 C 0.0901(2) 0.2015(3) 0.1648(2) 0.0291(10) Uani 1 1 d . . . C33 C 0.0431(2) 0.2329(3) 0.1962(2) 0.0321(11) Uani 1 1 d . . . C34 C 0.0351(2) 0.3234(3) 0.2039(2) 0.0327(11) Uani 1 1 d . . . C35 C 0.0772(2) 0.3830(3) 0.1865(2) 0.0307(11) Uani 1 1 d . . . C36 C 0.1258(2) 0.3536(3) 0.1574(2) 0.0280(10) Uani 1 1 d . . . C37 C 0.1723(2) 0.4189(3) 0.1376(2) 0.0297(10) Uani 1 1 d . . . H37 H 0.1522 0.4792 0.1349 0.036 Uiso 1 1 calc R . . C38 C 0.1769(2) 0.3994(3) 0.0567(2) 0.0379(12) Uani 1 1 d . . . H38A H 0.2077 0.4425 0.0464 0.045 Uiso 1 1 calc R . . H38B H 0.1960 0.3395 0.0576 0.045 Uiso 1 1 calc R . . C39 C 0.1116(2) 0.4037(3) -0.0095(3) 0.0497(14) Uani 1 1 d . . . H39A H 0.1195 0.3933 -0.0592 0.060 Uiso 1 1 calc R . . H39B H 0.0826 0.3555 -0.0029 0.060 Uiso 1 1 calc R . . C40 C 0.0766(3) 0.4901(5) -0.0143(3) 0.087(2) Uani 1 1 d . . . H40A H 0.0551 0.4918 0.0253 0.130 Uiso 1 1 calc R . . H40B H 0.0432 0.4966 -0.0661 0.130 Uiso 1 1 calc R . . H40C H 0.1086 0.5387 -0.0051 0.130 Uiso 1 1 calc R . . C41 C 0.6330(3) 0.2728(4) 0.6020(3) 0.0587(15) Uani 1 1 d . . . H41 H 0.6575 0.2412 0.5759 0.070 Uiso 1 1 calc R . . C42 C 0.6607(3) 0.2826(3) 0.6826(3) 0.0588(15) Uani 1 1 d . . . H42 H 0.7031 0.2587 0.7101 0.071 Uiso 1 1 calc R . . C43 C 0.6255(2) 0.3275(3) 0.7216(3) 0.0412(12) Uani 1 1 d . . . C44 C 0.5651(2) 0.3613(4) 0.6771(3) 0.0520(14) Uani 1 1 d . . . H44 H 0.5395 0.3936 0.7015 0.062 Uiso 1 1 calc R . . C45 C 0.5411(3) 0.3488(4) 0.5975(3) 0.0519(14) Uani 1 1 d . . . H45 H 0.4990 0.3725 0.5685 0.062 Uiso 1 1 calc R . . C46 C 0.7379(2) 0.3751(3) 0.9253(3) 0.0468(13) Uani 1 1 d . . . H46 H 0.7835 0.3871 0.9513 0.056 Uiso 1 1 calc R . . C47 C 0.7175(2) 0.3596(3) 0.8463(3) 0.0430(12) Uani 1 1 d . . . H47 H 0.7482 0.3616 0.8192 0.052 Uiso 1 1 calc R . . C48 C 0.6515(2) 0.3411(3) 0.8070(3) 0.0429(12) Uani 1 1 d . . . C49 C 0.6100(3) 0.3385(4) 0.8512(3) 0.0610(17) Uani 1 1 d . . . H49 H 0.5644 0.3250 0.8274 0.073 Uiso 1 1 calc R . . C50 C 0.6359(3) 0.3558(4) 0.9299(3) 0.0605(16) Uani 1 1 d . . . H50 H 0.6065 0.3540 0.9587 0.073 Uiso 1 1 calc R . . C51 C 0.1240(3) 0.7200(4) 0.7115(3) 0.0527(14) Uani 1 1 d . . . H51 H 0.1389 0.6951 0.7624 0.063 Uiso 1 1 calc R . . C52 C 0.1494(2) 0.6856(3) 0.6579(3) 0.0464(13) Uani 1 1 d . . . H52 H 0.1815 0.6396 0.6721 0.056 Uiso 1 1 calc R . . C53 C 0.1272(2) 0.7194(3) 0.5820(3) 0.0388(12) Uani 1 1 d . A . C54 C 0.0816(2) 0.7885(3) 0.5670(3) 0.0437(13) Uani 1 1 d . . . H54 H 0.0650 0.8145 0.5166 0.052 Uiso 1 1 calc R . . C55 C 0.0610(2) 0.8189(3) 0.6267(3) 0.0495(14) Uani 1 1 d . . . H55 H 0.0309 0.8672 0.6158 0.059 Uiso 1 1 calc R . . C56 C 0.1499(2) 0.6820(3) 0.5188(3) 0.0413(12) Uani 1 1 d . . . C61 C 0.1949(5) 0.2247(9) -0.1241(7) 0.222(7) Uani 1 1 d . . . H61A H 0.1792 0.1653 -0.1431 0.334 Uiso 1 1 calc R . . H61B H 0.2064 0.2570 -0.1644 0.334 Uiso 1 1 calc R . . H61C H 0.1599 0.2567 -0.1118 0.334 Uiso 1 1 calc R . . C62 C 0.2527(4) 0.2176(6) -0.0546(5) 0.097(2) Uani 1 1 d . . . C63 C 0.3121(5) 0.2433(9) -0.0610(7) 0.223(7) Uani 1 1 d . . . H63A H 0.3273 0.2978 -0.0311 0.335 Uiso 1 1 calc R . . H63B H 0.3063 0.2540 -0.1159 0.335 Uiso 1 1 calc R . . H63C H 0.3449 0.1963 -0.0405 0.335 Uiso 1 1 calc R . . O64 O 0.2511(3) 0.1895(5) 0.0076(4) 0.151(2) Uani 1 1 d . . . C57A C 0.1375(7) 0.7222(9) 0.4517(7) 0.056(4) Uani 0.50 1 d P A 1 H57A H 0.1160 0.7782 0.4425 0.067 Uiso 0.50 1 calc PR A 1 C58A C 0.1560(10) 0.6819(12) 0.3953(10) 0.071(6) Uani 0.50 1 d P A 1 H58A H 0.1440 0.7110 0.3463 0.085 Uiso 0.50 1 calc PR A 1 C59A C 0.1983(6) 0.5629(8) 0.4722(6) 0.053(3) Uani 0.50 1 d P A 1 H59A H 0.2166 0.5049 0.4791 0.064 Uiso 0.50 1 calc PR A 1 C60A C 0.1820(5) 0.6009(7) 0.5315(6) 0.042(3) Uani 0.50 1 d P A 1 H60A H 0.1925 0.5720 0.5805 0.050 Uiso 0.50 1 calc PR A 1 C57B C 0.1097(6) 0.6718(11) 0.4399(7) 0.061(4) Uani 0.50 1 d P A 2 H57B H 0.0653 0.6925 0.4230 0.073 Uiso 0.50 1 calc PR A 2 C58B C 0.1342(8) 0.6321(12) 0.3869(10) 0.064(5) Uani 0.50 1 d P A 2 H58B H 0.1050 0.6248 0.3349 0.077 Uiso 0.50 1 calc PR A 2 C59B C 0.2371(7) 0.6256(12) 0.4750(8) 0.099(6) Uani 0.50 1 d P A 2 H59B H 0.2824 0.6128 0.4843 0.119 Uiso 0.50 1 calc PR A 2 C60B C 0.2176(7) 0.6621(10) 0.5317(7) 0.084(4) Uani 0.50 1 d P A 2 H60B H 0.2498 0.6747 0.5810 0.100 Uiso 0.50 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.051(2) 0.046(2) 0.0349(19) -0.0119(17) 0.0081(17) 0.0058(17) N1 0.064(3) 0.045(3) 0.028(2) -0.003(2) 0.006(2) -0.010(2) C1 0.042(3) 0.031(3) 0.019(2) 0.0042(19) 0.008(2) -0.004(2) O2 0.055(2) 0.055(2) 0.0313(19) -0.0141(17) 0.0040(18) 0.0080(19) N2 0.046(3) 0.061(3) 0.025(2) -0.0022(19) 0.011(2) -0.005(2) C2 0.042(3) 0.025(2) 0.023(2) 0.0045(19) 0.010(2) -0.004(2) O3 0.044(2) 0.045(2) 0.0352(19) -0.0062(16) -0.0002(16) -0.0015(17) N3 0.055(3) 0.042(3) 0.039(2) 0.008(2) 0.017(2) 0.000(2) C3 0.041(3) 0.029(3) 0.037(3) 0.002(2) 0.016(2) 0.007(2) O4 0.0398(19) 0.038(2) 0.0312(18) 0.0001(16) 0.0022(15) -0.0032(16) N4 0.053(3) 0.089(4) 0.044(3) -0.018(3) 0.009(2) 0.020(3) C4 0.047(3) 0.034(3) 0.022(2) -0.001(2) 0.006(2) -0.003(2) O5 0.043(2) 0.042(2) 0.0283(18) 0.0029(16) -0.0033(15) -0.0017(17) C5 0.033(3) 0.032(3) 0.029(3) 0.004(2) 0.003(2) -0.002(2) O6 0.041(2) 0.038(2) 0.0282(18) 0.0088(15) 0.0007(16) -0.0028(17) C6 0.041(3) 0.028(3) 0.022(2) 0.0015(19) 0.012(2) -0.008(2) O7 0.039(2) 0.048(2) 0.0325(18) 0.0134(16) 0.0052(16) 0.0102(16) C7 0.037(3) 0.035(3) 0.033(3) 0.004(2) 0.016(2) -0.003(2) O8 0.051(2) 0.059(2) 0.037(2) 0.0197(17) 0.0192(18) 0.0062(19) C8 0.049(3) 0.051(3) 0.030(3) 0.008(2) 0.020(2) -0.004(2) O9 0.041(2) 0.044(2) 0.040(2) 0.0117(17) 0.0167(17) 0.0021(17) C9 0.087(5) 0.082(5) 0.058(4) 0.008(3) 0.041(4) -0.016(4) O10 0.050(2) 0.038(2) 0.049(2) 0.0004(16) 0.030(2) 0.0018(19) C10 0.120(6) 0.097(5) 0.069(4) 0.009(4) 0.045(4) -0.029(5) O11 0.052(2) 0.039(2) 0.050(2) -0.0047(17) 0.0282(18) 0.0040(17) C11 0.033(3) 0.036(3) 0.026(2) 0.000(2) 0.010(2) -0.001(2) O12 0.044(2) 0.033(2) 0.0426(19) -0.0005(15) 0.0138(17) 0.0036(16) C12 0.027(2) 0.039(3) 0.026(2) -0.002(2) 0.012(2) 0.000(2) C13 0.029(3) 0.034(3) 0.026(2) -0.003(2) 0.007(2) -0.003(2) C14 0.033(3) 0.040(3) 0.018(2) 0.001(2) 0.0035(19) 0.006(2) C15 0.037(3) 0.029(3) 0.023(2) 0.005(2) 0.008(2) 0.003(2) C16 0.027(2) 0.034(3) 0.026(2) 0.003(2) 0.012(2) 0.001(2) C17 0.039(3) 0.029(3) 0.022(2) 0.0028(19) 0.008(2) 0.002(2) C18 0.047(3) 0.045(3) 0.030(3) -0.007(2) 0.014(2) 0.002(2) C19 0.066(4) 0.081(4) 0.043(3) -0.004(3) 0.019(3) 0.017(3) C20 0.101(5) 0.136(6) 0.043(4) -0.004(4) 0.031(4) 0.040(5) C21 0.042(3) 0.027(3) 0.024(2) 0.0011(19) 0.013(2) -0.003(2) C22 0.036(3) 0.023(2) 0.022(2) -0.0010(19) 0.006(2) -0.005(2) C23 0.041(3) 0.028(3) 0.025(2) 0.006(2) 0.004(2) 0.006(2) C24 0.041(3) 0.034(3) 0.025(2) 0.005(2) 0.012(2) -0.001(2) C25 0.031(3) 0.032(3) 0.030(2) 0.001(2) 0.010(2) -0.003(2) C26 0.034(3) 0.022(2) 0.024(2) -0.0018(19) 0.006(2) -0.003(2) C27 0.030(2) 0.033(3) 0.028(2) 0.005(2) 0.007(2) 0.000(2) C28 0.050(3) 0.035(3) 0.022(2) 0.002(2) 0.006(2) 0.000(2) C29 0.061(3) 0.054(3) 0.026(3) -0.002(2) 0.003(2) 0.005(3) C30 0.084(4) 0.100(5) 0.034(3) 0.002(3) 0.007(3) 0.007(4) C31 0.032(3) 0.034(3) 0.025(2) 0.001(2) 0.008(2) 0.002(2) C32 0.033(3) 0.029(3) 0.023(2) 0.002(2) 0.007(2) 0.004(2) C33 0.040(3) 0.028(3) 0.027(2) 0.006(2) 0.009(2) -0.001(2) C34 0.037(3) 0.031(3) 0.031(3) 0.000(2) 0.013(2) 0.003(2) C35 0.041(3) 0.022(2) 0.026(2) -0.0012(19) 0.006(2) 0.006(2) C36 0.030(2) 0.031(3) 0.019(2) -0.0005(19) 0.0029(19) 0.004(2) C37 0.035(3) 0.032(3) 0.021(2) 0.0020(19) 0.008(2) 0.004(2) C38 0.051(3) 0.037(3) 0.024(2) 0.002(2) 0.010(2) 0.004(2) C39 0.058(3) 0.053(4) 0.030(3) 0.010(2) 0.006(3) 0.003(3) C40 0.082(5) 0.120(6) 0.048(4) 0.005(4) 0.009(3) 0.000(4) C41 0.078(4) 0.061(4) 0.032(3) -0.008(3) 0.011(3) 0.016(3) C42 0.078(4) 0.055(4) 0.036(3) -0.006(3) 0.009(3) 0.013(3) C43 0.048(3) 0.044(3) 0.025(3) -0.002(2) 0.003(2) -0.009(3) C44 0.049(3) 0.072(4) 0.037(3) -0.003(3) 0.016(3) -0.012(3) C45 0.052(3) 0.069(4) 0.026(3) -0.002(3) 0.003(3) -0.007(3) C46 0.047(3) 0.055(3) 0.034(3) -0.005(2) 0.008(3) -0.004(3) C47 0.047(3) 0.051(3) 0.031(3) -0.005(2) 0.013(2) 0.003(3) C48 0.050(3) 0.049(3) 0.027(3) -0.003(2) 0.010(2) -0.007(3) C49 0.049(3) 0.106(5) 0.026(3) -0.010(3) 0.009(3) -0.029(3) C50 0.051(3) 0.102(5) 0.031(3) -0.005(3) 0.018(3) -0.021(3) C51 0.060(4) 0.058(4) 0.040(3) 0.017(3) 0.016(3) 0.008(3) C52 0.050(3) 0.044(3) 0.044(3) 0.015(3) 0.015(3) 0.010(3) C53 0.041(3) 0.032(3) 0.041(3) 0.002(2) 0.010(2) 0.000(2) C54 0.055(3) 0.042(3) 0.034(3) 0.002(2) 0.014(2) 0.003(3) C55 0.057(3) 0.038(3) 0.049(3) -0.005(3) 0.012(3) 0.009(3) C56 0.042(3) 0.040(3) 0.037(3) 0.000(2) 0.006(2) 0.004(2) C61 0.164(11) 0.324(19) 0.142(10) -0.043(11) 0.003(9) -0.013(11) C62 0.110(7) 0.113(7) 0.088(6) -0.018(5) 0.057(6) -0.005(5) C63 0.193(11) 0.310(17) 0.239(13) -0.165(12) 0.168(11) -0.138(11) O64 0.156(6) 0.158(6) 0.160(6) 0.040(5) 0.081(5) 0.022(4) C57A 0.083(11) 0.049(9) 0.031(7) 0.000(7) 0.014(7) 0.030(7) C58A 0.098(15) 0.083(13) 0.029(8) 0.011(9) 0.018(9) 0.037(11) C59A 0.069(8) 0.056(8) 0.040(7) 0.008(6) 0.026(6) 0.023(7) C60A 0.048(7) 0.041(7) 0.049(7) 0.011(5) 0.034(6) 0.009(5) C57B 0.042(8) 0.109(13) 0.028(7) -0.002(8) 0.007(6) 0.019(8) C58B 0.045(10) 0.104(15) 0.038(7) -0.011(10) 0.008(7) 0.037(10) C59B 0.076(10) 0.130(14) 0.074(10) -0.059(10) 0.000(8) 0.030(10) C60B 0.078(10) 0.109(12) 0.052(8) -0.024(8) 0.006(7) 0.040(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C3 1.390(5) . ? N1 C41 1.324(6) . ? N1 C45 1.328(6) . ? C1 C2 1.376(6) . ? C1 C6 1.405(6) . ? O2 C4 1.381(5) . ? N2 C50 1.309(6) . ? N2 C46 1.338(6) . ? C2 C3 1.398(6) . ? C2 C37 1.525(6) . ? O3 C5 1.378(5) . ? N3 C55 1.321(6) . ? N3 C51 1.328(6) . ? C3 C4 1.362(6) . ? O4 C13 1.368(5) . ? N4 C58B 1.173(17) . ? N4 C58A 1.317(18) . ? N4 C59A 1.396(11) . ? N4 C59B 1.414(13) . ? C4 C5 1.377(6) . ? O5 C14 1.380(5) . ? C5 C6 1.410(6) . ? O6 C15 1.378(5) . ? C6 C7 1.499(6) . ? O7 C23 1.381(5) . ? C7 C12 1.538(6) . ? C7 C8 1.547(6) . ? O8 C24 1.391(5) . ? C8 C9 1.545(7) . ? O9 C25 1.388(5) . ? C9 C10 1.426(8) . ? O10 C33 1.380(5) . ? O11 C34 1.375(5) . ? C11 C16 1.384(6) . ? C11 C12 1.386(6) . ? O12 C35 1.386(5) . ? C12 C13 1.387(6) . ? C13 C14 1.397(6) . ? C14 C15 1.373(6) . ? C15 C16 1.406(5) . ? C16 C17 1.523(6) . ? C17 C22 1.518(6) . ? C17 C18 1.536(6) . ? C18 C19 1.493(7) . ? C19 C20 1.516(7) . ? C21 C22 1.383(6) . ? C21 C26 1.389(6) . ? C22 C23 1.407(6) . ? C23 C24 1.374(6) . ? C24 C25 1.375(6) . ? C25 C26 1.399(6) . ? C26 C27 1.522(6) . ? C27 C32 1.516(6) . ? C27 C28 1.543(6) . ? C28 C29 1.497(6) . ? C29 C30 1.514(7) . ? C31 C36 1.378(6) . ? C31 C32 1.383(6) . ? C32 C33 1.399(6) . ? C33 C34 1.390(6) . ? C34 C35 1.386(6) . ? C35 C36 1.394(6) . ? C36 C37 1.530(6) . ? C37 C38 1.540(6) . ? C38 C39 1.511(6) . ? C39 C40 1.492(8) . ? C41 C42 1.394(7) . ? C42 C43 1.379(7) . ? C43 C44 1.375(7) . ? C43 C48 1.480(6) . ? C44 C45 1.380(6) . ? C46 C47 1.377(6) . ? C47 C48 1.382(6) . ? C48 C49 1.389(7) . ? C49 C50 1.377(6) . ? C51 C52 1.373(7) . ? C52 C53 1.398(6) . ? C53 C54 1.394(6) . ? C53 C56 1.504(6) . ? C54 C55 1.384(6) . ? C56 C57A 1.309(13) . ? C56 C60A 1.386(11) . ? C56 C57B 1.415(13) . ? C56 C60B 1.426(14) . ? C61 C62 1.449(11) . ? C62 O64 1.222(8) . ? C62 C63 1.374(11) . ? C57A C58A 1.36(2) . ? C59A C60A 1.369(14) . ? C57B C58B 1.38(2) . ? C59B C60B 1.355(17) . ?