#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101106.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_8101106 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 _publ_section_title ; Crystal Structure of 26,28-Bis(2-propenyloxy)calix[4]arene, C~34~H~32~O~4~ ; loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Sachleben, Richard A.' _chemical_name_common '26,28-bis(2-propenyloxy)calix[4]arene' _chemical_melting_point 188 _chemical_formula_moiety 'C34 H32 O4' _chemical_formula_structural 'C34 H32 O4' _chemical_formula_sum 'C34 H32 O4' _chemical_formula_weight 504.6 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.698(2) _cell_length_b 20.607(2) _cell_length_c 17.446(2) _cell_angle_alpha 90 _cell_angle_beta 110.682(7) _cell_angle_gamma 90 _cell_volume 5279.9(11) _cell_formula_units_Z 8 _cell_measurement_temperature 163 _exptl_crystal_density_diffrn 1.270 _diffrn_ambient_temperature 163 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 0.58061(14) 0.66434(11) 1.20656(13) 0.0366(6) Uani 1 4 d . . . O2 O 0.50874(16) 0.59426(12) 1.05890(14) 0.0422(6) Uani 1 4 d . . . H2 H 0.453(3) 0.5977(19) 1.0279(15) 0.063 Uiso 1 4 calc R . . O3 O 0.33916(14) 0.64762(11) 0.98050(13) 0.0399(6) Uani 1 4 d . . . O4 O 0.44263(17) 0.73273(11) 1.11179(15) 0.0454(7) Uani 1 4 d . . . H4 H 0.495(3) 0.7152(9) 1.152(2) 0.068 Uiso 1 4 calc R . . O5 O 1.09885(14) 0.63008(11) 1.68374(13) 0.0398(6) Uani 1 4 d . . . O6 O 0.93215(16) 0.57584(12) 1.60792(14) 0.0428(6) Uani 1 4 d . . . H6 H 0.985(3) 0.5885(19) 1.6402(15) 0.064 Uiso 1 4 calc R . . O7 O 0.86062(14) 0.63633(11) 1.45341(13) 0.0348(5) Uani 1 4 d . . . O8 O 0.99538(16) 0.70946(11) 1.54845(15) 0.0444(6) Uani 1 4 d . . . H8 H 0.943(2) 0.6899(9) 1.505(2) 0.067 Uiso 1 4 calc R . . C1 C 0.6569(2) 0.69278(16) 1.19615(18) 0.0325(8) Uani 1 4 d . . . C2 C 0.6692(2) 0.75947(16) 1.20916(18) 0.0337(8) Uani 1 4 d . . . C3 C 0.7452(2) 0.78729(17) 1.19923(19) 0.0349(8) Uani 1 4 d . . . H3 H 0.7562 0.8324 1.2090 0.042 Uiso 1 4 calc R . . C4 C 0.8056(2) 0.75028(18) 1.17519(18) 0.0377(9) Uani 1 4 d . . . H4A H 0.8583 0.7697 1.1702 0.045 Uiso 1 4 calc R . . C5 C 0.7884(2) 0.68501(18) 1.15872(19) 0.0379(9) Uani 1 4 d . . . H5 H 0.8287 0.6602 1.1406 0.045 Uiso 1 4 calc R . . C6 C 0.7132(2) 0.65478(16) 1.16807(19) 0.0355(8) Uani 1 4 d . . . C7 C 0.5946(2) 0.63400(19) 1.2836(2) 0.0482(10) Uani 1 4 d . . . H7A H 0.5980 0.6669 1.3259 0.058 Uiso 1 4 calc R . . H7B H 0.6517 0.6086 1.3016 0.058 Uiso 1 4 calc R . . C8 C 0.5129(3) 0.5898(2) 1.2694(3) 0.0747(16) Uani 1 4 d . . . H8A H 0.4905 0.5670 1.2188 0.090 Uiso 1 4 calc R . . C9 C 0.4743(4) 0.5815(3) 1.3174(4) 0.0962(18) Uani 1 4 d . . . H9A H 0.4947 0.6035 1.3686 0.115 Uiso 1 4 calc R . . H9B H 0.4235 0.5530 1.3040 0.115 Uiso 1 4 calc R . . C10 C 0.6933(2) 0.58318(16) 1.1469(2) 0.0398(9) Uani 1 4 d . . . H10A H 0.7504 0.5581 1.1702 0.048 Uiso 1 4 calc R . . H10B H 0.6500 0.5672 1.1724 0.048 Uiso 1 4 calc R . . C11 C 0.5602(2) 0.57986(15) 1.0124(2) 0.0348(8) Uani 1 4 d . . . C12 C 0.6534(2) 0.57158(16) 1.0553(2) 0.0376(8) Uani 1 4 d . . . C13 C 0.7077(2) 0.55397(16) 1.0115(2) 0.0443(9) Uani 1 4 d . . . H13 H 0.7708 0.5467 1.0398 0.053 Uiso 1 4 calc R . . C14 C 0.6725(3) 0.54667(17) 0.9276(2) 0.0487(10) Uani 1 4 d . . . H14 H 0.7112 0.5351 0.8985 0.058 Uiso 1 4 calc R . . C15 C 0.5812(3) 0.55627(17) 0.8864(2) 0.0461(10) Uani 1 4 d . . . H15 H 0.5575 0.5518 0.8285 0.055 Uiso 1 4 calc R . . C16 C 0.5226(2) 0.57233(15) 0.9274(2) 0.0368(8) Uani 1 4 d . . . C20 C 0.4221(2) 0.58206(17) 0.8808(2) 0.0433(9) Uani 1 4 d . . . H20A H 0.3870 0.5602 0.9106 0.052 Uiso 1 4 calc R . . H20B H 0.4058 0.5614 0.8263 0.052 Uiso 1 4 calc R . . C21 C 0.3590(2) 0.68429(17) 0.92119(19) 0.0369(8) Uani 1 4 d . . . C22 C 0.3956(2) 0.65308(17) 0.8699(2) 0.0380(9) Uani 1 4 d . . . C23 C 0.4117(2) 0.68885(19) 0.8094(2) 0.0446(9) Uani 1 4 d . . . H23 H 0.4369 0.6683 0.7736 0.053 Uiso 1 4 calc R . . C24 C 0.3914(2) 0.7540(2) 0.8008(2) 0.0508(10) Uani 1 4 d . . . H24 H 0.3999 0.7778 0.7574 0.061 Uiso 1 4 calc R . . C25 C 0.3587(2) 0.7851(2) 0.8551(2) 0.0496(10) Uani 1 4 d . . . H25 H 0.3472 0.8304 0.8497 0.060 Uiso 1 4 calc R . . C26 C 0.3424(2) 0.75134(18) 0.91727(19) 0.0383(9) Uani 1 4 d . . . C27 C 0.2452(2) 0.6281(2) 0.9548(2) 0.0483(10) Uani 1 4 d . . . H27A H 0.2358 0.5885 0.9207 0.058 Uiso 1 4 calc R . . H27B H 0.2061 0.6629 0.9212 0.058 Uiso 1 4 calc R . . C28 C 0.2189(3) 0.61511(19) 1.0267(3) 0.0536(11) Uani 1 4 d . . . H28 H 0.1590 0.5994 1.0166 0.064 Uiso 1 4 calc R . . C29 C 0.2712(3) 0.62347(19) 1.1028(3) 0.0583(11) Uani 1 4 d . . . H29A H 0.3315 0.6391 1.1155 0.070 Uiso 1 4 calc R . . H29B H 0.2490 0.6139 1.1457 0.070 Uiso 1 4 calc R . . C30 C 0.3116(2) 0.78698(17) 0.9786(2) 0.0422(9) Uani 1 4 d . . . H30A H 0.2900 0.7552 1.0103 0.051 Uiso 1 4 calc R . . H30B H 0.2600 0.8159 0.9491 0.051 Uiso 1 4 calc R . . C31 C 0.4554(2) 0.79758(17) 1.1037(2) 0.0358(8) Uani 1 4 d . . . C32 C 0.3883(2) 0.82684(17) 1.0368(2) 0.0382(9) Uani 1 4 d . . . C33 C 0.3951(2) 0.89305(18) 1.0264(2) 0.0463(10) Uani 1 4 d . . . H33 H 0.3505 0.9141 0.9817 0.056 Uiso 1 4 calc R . . C34 C 0.4652(3) 0.92905(18) 1.0796(2) 0.0493(10) Uani 1 4 d . . . H34 H 0.4690 0.9744 1.0714 0.059 Uiso 1 4 calc R . . C35 C 0.5298(2) 0.89858(17) 1.1451(2) 0.0416(9) Uani 1 4 d . . . H35 H 0.5770 0.9239 1.1823 0.050 Uiso 1 4 calc R . . C36 C 0.5280(2) 0.83243(16) 1.15832(19) 0.0339(8) Uani 1 4 d . . . C40 C 0.6008(2) 0.80058(16) 1.23087(19) 0.0364(8) Uani 1 4 d . . . H40A H 0.6343 0.8350 1.2694 0.044 Uiso 1 4 calc R . . H40B H 0.5704 0.7729 1.2599 0.044 Uiso 1 4 calc R . . C41 C 1.0782(2) 0.66889(18) 1.74022(19) 0.0354(8) Uani 1 4 d . . . C42 C 1.0932(2) 0.73580(17) 1.74118(19) 0.0374(9) Uani 1 4 d . . . C43 C 1.0753(2) 0.77202(18) 1.8007(2) 0.0456(10) Uani 1 4 d . . . H43 H 1.0875 0.8173 1.8045 0.055 Uiso 1 4 calc R . . C44 C 1.0400(2) 0.74345(19) 1.8546(2) 0.0438(9) Uani 1 4 d . . . H44 H 1.0298 0.7689 1.8958 0.053 Uiso 1 4 calc R . . C45 C 1.0196(2) 0.67809(18) 1.8489(2) 0.0398(9) Uani 1 4 d . . . H45 H 0.9923 0.6593 1.8843 0.048 Uiso 1 4 calc R . . C46 C 1.0389(2) 0.63980(17) 1.79163(19) 0.0345(8) Uani 1 4 d . . . C47 C 1.1932(2) 0.6104(2) 1.7101(2) 0.0527(10) Uani 1 4 d . . . H47A H 1.2036 0.5732 1.7483 0.063 Uiso 1 4 calc R . . H47B H 1.2328 0.6466 1.7394 0.063 Uiso 1 4 calc R . . C48 C 1.2164(3) 0.5916(2) 1.6382(3) 0.0592(11) Uani 1 4 d . . . H48 H 1.2756 0.5743 1.6486 0.071 Uiso 1 4 calc R . . C49 C 1.1630(3) 0.5965(2) 1.5611(3) 0.0624(12) Uani 1 4 d . . . H49A H 1.1032 0.6135 1.5476 0.075 Uiso 1 4 calc R . . H49B H 1.1841 0.5831 1.5188 0.075 Uiso 1 4 calc R . . C50 C 1.0164(2) 0.56825(17) 1.7861(2) 0.0407(9) Uani 1 4 d . . . H50A H 1.0327 0.5506 1.8422 0.049 Uiso 1 4 calc R . . H50B H 1.0545 0.5457 1.7596 0.049 Uiso 1 4 calc R . . C51 C 0.8806(2) 0.55906(15) 1.6531(2) 0.0323(8) Uani 1 4 d . . . C52 C 0.9171(2) 0.55327(15) 1.7385(2) 0.0342(8) Uani 1 4 d . . . C53 C 0.8593(2) 0.53271(16) 1.7787(2) 0.0397(9) Uani 1 4 d . . . H53 H 0.8824 0.5287 1.8367 0.048 Uiso 1 4 calc R . . C54 C 0.7692(2) 0.51801(17) 1.7361(2) 0.0423(9) Uani 1 4 d . . . H54 H 0.7309 0.5036 1.7644 0.051 Uiso 1 4 calc R . . C55 C 0.7350(2) 0.52444(16) 1.6518(2) 0.0377(8) Uani 1 4 d . . . H55 H 0.6731 0.5137 1.6226 0.045 Uiso 1 4 calc R . . C56 C 0.7885(2) 0.54600(15) 1.60909(19) 0.0310(8) Uani 1 4 d . . . C60 C 0.7505(2) 0.55628(16) 1.5177(2) 0.0376(8) Uani 1 4 d . . . H60A H 0.6942 0.5304 1.4940 0.045 Uiso 1 4 calc R . . H60B H 0.7951 0.5403 1.4937 0.045 Uiso 1 4 calc R . . C61 C 0.7843(2) 0.66529(16) 1.46420(18) 0.0299(8) Uani 1 4 d . . . C62 C 0.7291(2) 0.62751(15) 1.49387(18) 0.0313(8) Uani 1 4 d . . . C63 C 0.6544(2) 0.65772(16) 1.50376(18) 0.0343(8) Uani 1 4 d . . . H63 H 0.6149 0.6333 1.5232 0.041 Uiso 1 4 calc R . . C64 C 0.6370(2) 0.72278(17) 1.48561(19) 0.0364(8) Uani 1 4 d . . . H64 H 0.5846 0.7424 1.4909 0.044 Uiso 1 4 calc R . . C65 C 0.6957(2) 0.75940(16) 1.45980(19) 0.0353(8) Uani 1 4 d . . . H65 H 0.6842 0.8044 1.4493 0.042 Uiso 1 4 calc R . . C66 C 0.7711(2) 0.73120(16) 1.44909(18) 0.0322(8) Uani 1 4 d . . . C67 C 0.8439(2) 0.60547(17) 1.37518(19) 0.0379(8) Uani 1 4 d . . . H67A H 0.8262 0.6383 1.3309 0.045 Uiso 1 4 calc R . . H67B H 0.7939 0.5735 1.3641 0.045 Uiso 1 4 calc R . . C68 C 0.9293(2) 0.57251(17) 1.3788(2) 0.0418(9) Uani 1 4 d . . . H68 H 0.9569 0.5429 1.4223 0.050 Uiso 1 4 calc R . . C69 C 0.9681(3) 0.58231(18) 1.3252(2) 0.0520(10) Uani 1 4 d . . . H69A H 0.9418 0.6117 1.2811 0.062 Uiso 1 4 calc R . . H69B H 1.0228 0.5601 1.3300 0.062 Uiso 1 4 calc R . . C70 C 0.8375(2) 0.77219(16) 1.42392(19) 0.0351(8) Uani 1 4 d . . . H70A H 0.8026 0.8049 1.3834 0.042 Uiso 1 4 calc R . . H70B H 0.8690 0.7438 1.3966 0.042 Uiso 1 4 calc R . . C71 C 0.9814(2) 0.77441(16) 1.5519(2) 0.0355(8) Uani 1 4 d . . . C72 C 0.9088(2) 0.80711(16) 1.4946(2) 0.0347(8) Uani 1 4 d . . . C73 C 0.9045(2) 0.87388(18) 1.5019(2) 0.0446(9) Uani 1 4 d . . . H73 H 0.8563 0.8971 1.4629 0.053 Uiso 1 4 calc R . . C74 C 0.9683(2) 0.90745(19) 1.5642(2) 0.0498(10) Uani 1 4 d . . . H74 H 0.9641 0.9532 1.5681 0.060 Uiso 1 4 calc R . . C75 C 1.0388(3) 0.87363(19) 1.6214(2) 0.0471(10) Uani 1 4 d . . . H75 H 1.0824 0.8967 1.6649 0.057 Uiso 1 4 calc R . . C76 C 1.0470(2) 0.80727(17) 1.6163(2) 0.0377(9) Uani 1 4 d . . . C80 C 1.1240(2) 0.76961(18) 1.6779(2) 0.0446(9) Uani 1 4 d . . . H80A H 1.1745 0.7997 1.7061 0.053 Uiso 1 4 calc R . . H80B H 1.1471 0.7368 1.6486 0.053 Uiso 1 4 calc R . . 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 0.0272(13) 0.0480(15) 0.0326(13) 0.0059(11) 0.0080(10) -0.0036(11) O2 0.0333(14) 0.0571(16) 0.0382(14) 0.0003(12) 0.0153(12) 0.0003(13) O3 0.0275(13) 0.0566(16) 0.0351(13) 0.0058(11) 0.0103(11) -0.0073(11) O4 0.0365(15) 0.0413(16) 0.0452(15) 0.0071(11) -0.0019(12) -0.0016(11) O5 0.0224(13) 0.0592(16) 0.0376(13) -0.0057(12) 0.0105(11) 0.0041(11) O6 0.0273(13) 0.0613(17) 0.0373(14) 0.0017(12) 0.0083(11) -0.0064(12) O7 0.0278(13) 0.0441(14) 0.0311(12) -0.0057(11) 0.0088(10) 0.0028(11) O8 0.0357(15) 0.0405(15) 0.0462(15) -0.0005(11) 0.0010(12) -0.0020(12) C1 0.0266(19) 0.041(2) 0.0274(18) 0.0054(15) 0.0059(15) 0.0010(16) C2 0.032(2) 0.043(2) 0.0230(17) -0.0003(15) 0.0056(15) 0.0006(16) C3 0.034(2) 0.039(2) 0.0279(18) -0.0001(15) 0.0062(15) -0.0017(16) C4 0.027(2) 0.051(2) 0.0322(19) 0.0032(16) 0.0064(16) -0.0013(17) C5 0.031(2) 0.048(2) 0.033(2) 0.0060(16) 0.0104(16) 0.0076(17) C6 0.034(2) 0.039(2) 0.0297(18) 0.0052(15) 0.0065(16) 0.0022(17) C7 0.040(2) 0.060(3) 0.046(2) 0.0189(19) 0.0170(19) 0.0015(19) C8 0.093(4) 0.054(3) 0.105(4) 0.048(3) 0.070(3) 0.019(3) C9 0.083(4) 0.077(4) 0.116(5) 0.025(3) 0.019(4) 0.003(3) C10 0.037(2) 0.037(2) 0.043(2) 0.0057(16) 0.0111(17) 0.0032(16) C11 0.041(2) 0.0275(19) 0.042(2) 0.0004(15) 0.0227(18) -0.0045(16) C12 0.040(2) 0.030(2) 0.044(2) 0.0036(16) 0.0166(18) 0.0035(16) C13 0.039(2) 0.036(2) 0.062(3) -0.0068(18) 0.022(2) 0.0058(17) C14 0.047(3) 0.048(2) 0.058(3) -0.0131(19) 0.027(2) -0.0037(19) C15 0.059(3) 0.040(2) 0.045(2) -0.0129(17) 0.026(2) -0.0112(19) C16 0.043(2) 0.0287(19) 0.042(2) -0.0071(15) 0.0188(18) -0.0121(16) C20 0.040(2) 0.047(2) 0.041(2) -0.0097(17) 0.0120(18) -0.0112(18) C21 0.0249(19) 0.047(2) 0.034(2) 0.0048(17) 0.0037(16) -0.0094(17) C22 0.028(2) 0.050(2) 0.0321(19) -0.0029(17) 0.0063(16) -0.0082(16) C23 0.041(2) 0.056(3) 0.040(2) -0.0035(18) 0.0189(18) -0.0106(19) C24 0.043(2) 0.069(3) 0.040(2) 0.010(2) 0.0153(19) -0.005(2) C25 0.038(2) 0.057(3) 0.049(2) 0.009(2) 0.0083(19) -0.0019(19) C26 0.0224(19) 0.057(3) 0.0305(19) 0.0046(17) 0.0030(15) 0.0002(17) C27 0.024(2) 0.065(3) 0.052(2) 0.0016(19) 0.0080(18) -0.0122(18) C28 0.031(2) 0.071(3) 0.061(3) 0.004(2) 0.019(2) -0.004(2) C29 0.058(3) 0.068(3) 0.062(3) 0.000(2) 0.038(2) -0.004(2) C30 0.0248(19) 0.052(2) 0.043(2) 0.0032(18) 0.0038(16) 0.0065(17) C31 0.034(2) 0.040(2) 0.036(2) 0.0008(16) 0.0155(17) 0.0015(17) C32 0.030(2) 0.043(2) 0.042(2) 0.0007(17) 0.0138(17) 0.0087(16) C33 0.035(2) 0.049(3) 0.050(2) 0.0049(19) 0.0085(19) 0.0121(18) C34 0.051(3) 0.038(2) 0.059(3) 0.0060(19) 0.018(2) 0.0090(19) C35 0.040(2) 0.038(2) 0.051(2) -0.0084(18) 0.0206(19) -0.0040(17) C36 0.029(2) 0.041(2) 0.0334(19) -0.0002(16) 0.0142(16) 0.0039(16) C40 0.033(2) 0.041(2) 0.0337(19) -0.0073(16) 0.0097(16) -0.0068(16) C41 0.0195(18) 0.053(2) 0.033(2) -0.0064(17) 0.0076(15) 0.0022(16) C42 0.0259(19) 0.050(2) 0.033(2) -0.0047(17) 0.0062(16) -0.0057(17) C43 0.030(2) 0.049(2) 0.051(2) -0.0078(19) 0.0059(18) -0.0044(17) C44 0.030(2) 0.060(3) 0.041(2) -0.0118(19) 0.0133(17) -0.0015(18) C45 0.028(2) 0.059(3) 0.034(2) 0.0028(18) 0.0113(16) 0.0011(18) C46 0.0217(18) 0.046(2) 0.0303(18) 0.0042(16) 0.0029(15) 0.0027(16) C47 0.025(2) 0.077(3) 0.054(2) -0.001(2) 0.0114(18) 0.0127(19) C48 0.037(2) 0.078(3) 0.067(3) -0.003(2) 0.023(2) 0.014(2) C49 0.063(3) 0.068(3) 0.069(3) -0.006(2) 0.040(3) 0.012(2) C50 0.032(2) 0.052(2) 0.036(2) 0.0050(17) 0.0094(16) 0.0058(17) C51 0.033(2) 0.0296(19) 0.037(2) 0.0035(15) 0.0153(17) 0.0045(15) C52 0.033(2) 0.0321(19) 0.036(2) 0.0049(15) 0.0096(16) 0.0060(15) C53 0.043(2) 0.043(2) 0.034(2) 0.0102(16) 0.0139(18) 0.0062(17) C54 0.036(2) 0.048(2) 0.047(2) 0.0075(18) 0.0205(19) -0.0017(18) C55 0.031(2) 0.039(2) 0.040(2) 0.0013(16) 0.0081(17) -0.0051(16) C56 0.030(2) 0.0237(18) 0.0377(19) -0.0039(14) 0.0106(16) -0.0024(14) C60 0.032(2) 0.040(2) 0.037(2) -0.0051(16) 0.0086(16) -0.0046(16) C61 0.0225(18) 0.039(2) 0.0240(17) -0.0027(14) 0.0029(14) 0.0014(15) C62 0.0282(19) 0.036(2) 0.0258(17) -0.0066(14) 0.0044(15) -0.0055(15) C63 0.031(2) 0.043(2) 0.0269(18) -0.0004(15) 0.0075(15) -0.0048(16) C64 0.029(2) 0.047(2) 0.0307(19) -0.0058(16) 0.0074(15) 0.0045(17) C65 0.035(2) 0.036(2) 0.0315(19) -0.0020(15) 0.0080(16) 0.0014(16) C66 0.0284(19) 0.039(2) 0.0259(18) 0.0025(15) 0.0054(15) -0.0014(15) C67 0.036(2) 0.049(2) 0.0261(18) -0.0062(16) 0.0082(16) 0.0029(17) C68 0.041(2) 0.043(2) 0.042(2) -0.0035(17) 0.0157(18) 0.0069(17) C69 0.048(2) 0.051(2) 0.060(3) -0.005(2) 0.022(2) 0.0074(19) C70 0.034(2) 0.038(2) 0.0320(19) 0.0021(15) 0.0093(16) -0.0014(16) C71 0.033(2) 0.038(2) 0.040(2) 0.0021(16) 0.0183(17) -0.0051(16) C72 0.031(2) 0.042(2) 0.037(2) 0.0053(16) 0.0186(16) -0.0024(16) C73 0.035(2) 0.049(3) 0.053(2) 0.0051(19) 0.0187(19) -0.0024(18) C74 0.040(2) 0.044(2) 0.066(3) -0.010(2) 0.020(2) -0.0055(19) C75 0.040(2) 0.054(3) 0.049(2) -0.0116(19) 0.0178(19) -0.0163(19) C76 0.028(2) 0.048(2) 0.039(2) 0.0014(17) 0.0137(16) -0.0106(17) C80 0.030(2) 0.057(2) 0.044(2) -0.0003(18) 0.0086(17) -0.0121(18) 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 C1 1.401(4) . yes O1 C7 1.427(4) . yes O2 C11 1.364(4) . yes O3 C21 1.402(4) . yes O3 C27 1.440(4) . yes O4 C31 1.366(4) . yes O5 C41 1.393(4) . yes O5 C47 1.446(4) . yes O6 C51 1.358(4) . yes O7 C61 1.409(4) . yes O7 C67 1.443(4) . yes O8 C71 1.360(4) . yes C1 C6 1.393(5) . no C1 C2 1.394(5) . no C2 C3 1.390(5) . no C2 C40 1.516(4) . no C3 C4 1.392(5) . no C4 C5 1.381(5) . no C5 C6 1.395(5) . no C6 C10 1.526(5) . no C7 C8 1.521(6) . yes C8 C9 1.209(6) . yes C10 C12 1.515(5) . no C11 C16 1.397(5) . no C11 C12 1.399(5) . no C12 C13 1.379(5) . no C13 C14 1.378(5) . no C14 C15 1.373(5) . no C15 C16 1.391(5) . no C16 C20 1.510(5) . no C20 C22 1.515(5) . no C21 C22 1.382(5) . no C21 C26 1.403(5) . no C22 C23 1.381(5) . no C23 C24 1.377(5) . no C24 C25 1.383(5) . no C25 C26 1.386(5) . no C26 C30 1.511(5) . no C27 C28 1.476(5) . yes C28 C29 1.302(5) . yes C30 C32 1.513(5) . no C31 C36 1.398(5) . no C31 C32 1.403(5) . no C32 C33 1.386(5) . no C33 C34 1.379(5) . no C34 C35 1.382(5) . no C35 C36 1.385(5) . no C36 C40 1.522(5) . no C41 C46 1.392(5) . no C41 C42 1.397(5) . no C42 C43 1.386(5) . no C42 C80 1.521(5) . no C43 C44 1.379(5) . no C44 C45 1.380(5) . no C45 C46 1.389(5) . no C46 C50 1.511(5) . no C47 C48 1.478(5) . no C48 C49 1.313(6) . no C50 C52 1.518(5) . no C51 C52 1.399(4) . no C51 C56 1.405(4) . no C52 C53 1.394(5) . no C53 C54 1.379(5) . no C54 C55 1.380(5) . no C55 C56 1.379(4) . no C56 C60 1.509(5) . no C60 C62 1.528(5) . no C61 C66 1.384(5) . no C61 C62 1.394(4) . no C62 C63 1.391(5) . no C63 C64 1.383(5) . no C64 C65 1.383(5) . no C65 C66 1.390(5) . no C66 C70 1.521(5) . no C67 C68 1.485(5) . no C68 C69 1.301(5) . no C70 C72 1.523(5) . no C71 C72 1.397(5) . no C71 C76 1.401(5) . no C72 C73 1.386(5) . no C73 C74 1.377(5) . no C74 C75 1.388(5) . no C75 C76 1.379(5) . no C76 C80 1.516(5) . no