#------------------------------------------------------------------------------ #$Date: 2021-07-14 10:41:35 +0300 (Wed, 14 Jul 2021) $ #$Revision: 267527 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564146.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_1564146 loop_ _publ_author_name 'Shubin, Kirill' 'B\=erzi\,n\2sigma(I) _cod_data_source_file IVMethanol.cif _cod_data_source_block iethanol _cod_original_sg_symbol_H-M 'I 2 ' _cod_original_formula_sum 'C49.80 H81.10 O15.75' _cod_database_code 1564146 _shelx_title ' mof140_a.res in I2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.31 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 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 O43 O 0.4850(2) 0.4420(4) 0.67283(8) 0.0342(7) Uani 1 1 d . . . O26 O 0.0123(2) 0.6656(4) 0.73100(8) 0.0344(7) Uani 1 1 d . . . O27 O -0.0782(2) 0.4576(4) 0.72582(8) 0.0356(7) Uani 1 1 d . . . O49 O 0.5760(2) 0.2772(4) 0.59746(9) 0.0371(7) Uani 1 1 d . . . O41 O 0.3431(2) 0.4925(4) 0.64319(8) 0.0328(7) Uani 1 1 d . . . O37 O -0.1063(2) 0.5602(4) 0.54567(8) 0.0349(7) Uani 1 1 d . . . H37 H -0.0701 0.5340 0.5321 0.052 Uiso 1 1 calc R . . O1 O -0.0855(2) 0.9444(4) 0.52830(8) 0.0398(8) Uani 1 1 d . . . O23 O -0.1893(2) 0.5461(5) 0.61249(9) 0.0461(9) Uani 1 1 d . . . O21 O -0.0906(2) 0.7190(4) 0.63098(8) 0.0347(7) Uani 1 1 d . . . O60 O 0.4187(2) 0.0906(4) 0.60778(9) 0.0417(8) Uani 1 1 d . . . O51 O 0.6879(2) 0.1000(4) 0.61195(9) 0.0399(8) Uani 1 1 d . . . O57 O 0.8845(2) 0.2819(5) 0.57787(10) 0.0436(8) Uani 1 1 d . . . H57 H 0.8735 0.3646 0.5844 0.065 Uiso 1 1 calc R . . O39 O -0.2338(3) 0.9435(5) 0.48485(9) 0.0507(10) Uani 1 1 d . . . H39 H -0.1975 0.9997 0.4911 0.076 Uiso 1 1 calc R . . O58 O 0.7661(3) 0.2438(5) 0.51813(9) 0.0523(10) Uani 1 1 d . . . C3 C -0.0050(3) 0.7668(6) 0.56234(11) 0.0314(9) Uani 1 1 d . . . C15 C 0.2893(3) 0.7022(5) 0.67643(11) 0.0311(9) Uani 1 1 d . . . C46 C 0.4289(3) 0.2350(5) 0.62064(12) 0.0330(9) Uani 1 1 d . . . H46 H 0.4012 0.3027 0.6035 0.040 Uiso 1 1 calc R . . C9 C -0.0985(3) 0.7114(6) 0.55093(11) 0.0354(10) Uani 1 1 d . . . C52 C 0.7666(3) 0.1931(6) 0.61273(12) 0.0384(10) Uani 1 1 d . . . H52 H 0.7500 0.2923 0.6191 0.046 Uiso 1 1 calc R . . C25 C -0.0784(3) 0.6116(6) 0.72517(11) 0.0351(11) Uani 1 1 d . . . C8 C -0.1175(3) 0.8028(6) 0.51835(11) 0.0340(10) Uani 1 1 d . . . H8 H -0.0802 0.7654 0.5007 0.041 Uiso 1 1 calc R . . C14 C 0.3457(3) 0.6460(6) 0.64809(12) 0.0330(9) Uani 1 1 d . . . H14 H 0.4088 0.6748 0.6537 0.040 Uiso 1 1 calc R . . C10 C 0.0640(3) 0.6889(6) 0.57627(11) 0.0322(9) Uani 1 1 d . . . H10 H 0.0538 0.5903 0.5799 0.039 Uiso 1 1 calc R . . C42 C 0.3928(3) 0.4031(5) 0.66770(11) 0.0307(9) Uani 1 1 d . . . H42 H 0.3651 0.4089 0.6896 0.037 Uiso 1 1 calc R . . C13 C 0.3144(3) 0.7119(6) 0.61313(12) 0.0345(10) Uani 1 1 d . . . H13 H 0.3132 0.8181 0.6157 0.041 Uiso 1 1 calc R . . C18 C 0.0697(3) 0.6208(6) 0.70516(11) 0.0324(9) Uani 1 1 d . . . H18 H 0.0671 0.5144 0.7033 0.039 Uiso 1 1 calc R . . C12 C 0.2191(3) 0.6621(6) 0.60186(11) 0.0347(10) Uani 1 1 d . . . H12 H 0.2046 0.5655 0.6062 0.042 Uiso 1 1 calc R . . C17 C 0.1662(3) 0.6646(6) 0.71710(12) 0.0366(10) Uani 1 1 d . . . H17A H 0.1697 0.7696 0.7199 0.044 Uiso 1 1 calc R . . H17B H 0.1834 0.6200 0.7391 0.044 Uiso 1 1 calc R . . C16 C 0.2303(3) 0.6163(6) 0.69121(12) 0.0336(10) Uani 1 1 d . . . H16 H 0.2288 0.5185 0.6850 0.040 Uiso 1 1 calc R . . C22 C -0.1525(3) 0.6592(6) 0.60862(11) 0.0327(9) Uani 1 1 d . . . C4 C -0.1675(3) 0.7562(6) 0.57737(11) 0.0345(10) Uani 1 1 d . . . H4 H -0.1545 0.8569 0.5845 0.041 Uiso 1 1 calc R . . C5 C -0.2633(3) 0.7498(8) 0.56136(12) 0.0456(14) Uani 1 1 d . . . H5 H -0.3089 0.7221 0.5751 0.055 Uiso 1 1 calc R . . C7 C -0.2176(3) 0.8085(7) 0.50327(12) 0.0439(13) Uani 1 1 d . . . H7 H -0.2250 0.7301 0.4862 0.053 Uiso 1 1 calc R . . C2 C -0.0062(3) 0.9270(6) 0.55244(12) 0.0352(10) Uani 1 1 d . . . H2A H -0.0110 0.9881 0.5725 0.042 Uiso 1 1 calc R . . H2B H 0.0485 0.9530 0.5418 0.042 Uiso 1 1 calc R . . C28 C -0.0425(3) 0.3980(6) 0.75851(12) 0.0375(11) Uani 1 1 d . . . H28 H 0.0163 0.4441 0.7645 0.045 Uiso 1 1 calc R . . C11 C 0.1543(3) 0.7447(6) 0.58635(12) 0.0337(10) Uani 1 1 d . . . H11 H 0.1672 0.8417 0.5818 0.040 Uiso 1 1 calc R . . C45 C 0.5289(3) 0.2748(5) 0.62782(12) 0.0316(9) Uani 1 1 d . . . H45 H 0.5578 0.2042 0.6440 0.038 Uiso 1 1 calc R . . C44 C 0.5370(3) 0.4279(6) 0.64367(13) 0.0345(10) Uani 1 1 d . . . H44 H 0.5155 0.4997 0.6263 0.041 Uiso 1 1 calc R . . C47 C 0.3811(3) 0.2509(6) 0.65349(12) 0.0354(10) Uani 1 1 d . . . H47A H 0.3172 0.2300 0.6488 0.042 Uiso 1 1 calc R . . H47B H 0.4059 0.1811 0.6703 0.042 Uiso 1 1 calc R . . C53 C 0.8038(3) 0.1947(6) 0.57747(12) 0.0393(11) Uani 1 1 d . . . H53 H 0.8186 0.0946 0.5712 0.047 Uiso 1 1 calc R . . C19 C 0.0363(3) 0.6851(6) 0.67088(11) 0.0338(10) Uani 1 1 d . . . H19A H 0.0372 0.7906 0.6722 0.041 Uiso 1 1 calc R . . H19B H 0.0757 0.6554 0.6535 0.041 Uiso 1 1 calc R . . C6 C -0.2861(3) 0.7817(7) 0.52864(13) 0.0436(12) Uani 1 1 d . . . C24 C -0.1194(3) 0.6579(6) 0.68968(12) 0.0377(10) Uani 1 1 d . . . H24A H -0.1753 0.6045 0.6845 0.045 Uiso 1 1 calc R . . H24B H -0.1344 0.7607 0.6904 0.045 Uiso 1 1 calc R . . C20 C -0.0589(3) 0.6330(6) 0.66124(11) 0.0332(9) Uani 1 1 d . . . H20 H -0.0583 0.5292 0.6553 0.040 Uiso 1 1 calc R . . C54 C 0.7308(3) 0.2537(7) 0.55113(13) 0.0433(12) Uani 1 1 d . . . H54 H 0.7170 0.3554 0.5563 0.052 Uiso 1 1 calc R . . C32 C -0.0261(4) 0.2365(7) 0.75361(13) 0.0430(12) Uani 1 1 d . . . H32 H 0.0007 0.1987 0.7755 0.052 Uiso 1 1 calc R . . C62 C 0.3032(4) 0.8605(7) 0.68476(16) 0.0462(12) Uani 1 1 d . . . H62A H 0.3633 0.8888 0.6800 0.069 Uiso 1 1 calc R . . H62B H 0.2953 0.8764 0.7086 0.069 Uiso 1 1 calc R . . H62C H 0.2599 0.9177 0.6710 0.069 Uiso 1 1 calc R . . C40 C 0.3788(4) 0.6757(7) 0.58574(14) 0.0462(13) Uani 1 1 d . . . H40A H 0.4386 0.7087 0.5932 0.069 Uiso 1 1 calc R . . H40B H 0.3586 0.7236 0.5647 0.069 Uiso 1 1 calc R . . H40C H 0.3796 0.5723 0.5822 0.069 Uiso 1 1 calc R . . C29 C -0.1055(3) 0.4401(8) 0.78612(12) 0.0444(13) Uani 1 1 d . . . H29 H -0.1663 0.4036 0.7792 0.053 Uiso 1 1 calc R . . C31 C -0.1335(3) 0.6752(7) 0.75322(12) 0.0434(12) Uani 1 1 d . . . H31A H -0.1234 0.7795 0.7546 0.052 Uiso 1 1 calc R . . H31B H -0.1973 0.6592 0.7470 0.052 Uiso 1 1 calc R . . C30 C -0.1091(3) 0.6087(7) 0.78800(12) 0.0418(12) Uani 1 1 d . . . H30A H -0.1537 0.6376 0.8036 0.050 Uiso 1 1 calc R . . H30B H -0.0507 0.6455 0.7970 0.050 Uiso 1 1 calc R . . C33 C 0.0431(4) 0.2111(8) 0.72693(17) 0.0539(14) Uani 1 1 d . . . H33A H 0.0136 0.2265 0.7042 0.065 Uiso 1 1 d R . . H33B H 0.0909 0.2826 0.7304 0.065 Uiso 1 1 d R . . H33C H 0.0690 0.1187 0.7270 0.065 Uiso 0.20 1 d PR . . C50 C 0.6150(3) 0.1432(6) 0.58827(13) 0.0404(11) Uani 1 1 d . . . H50 H 0.5682 0.0677 0.5878 0.048 Uiso 1 1 calc R . . C56 C 0.8335(4) 0.1292(8) 0.64051(14) 0.0521(15) Uani 1 1 d . . . H56A H 0.8068 0.1294 0.6621 0.078 Uiso 1 1 calc R . . H56B H 0.8877 0.1871 0.6424 0.078 Uiso 1 1 calc R . . H56C H 0.8482 0.0311 0.6345 0.078 Uiso 1 1 calc R . . C55 C 0.6457(4) 0.1599(7) 0.55227(14) 0.0459(12) Uani 1 1 d . . . H55A H 0.5971 0.2037 0.5377 0.055 Uiso 1 1 calc R . . H55B H 0.6575 0.0641 0.5431 0.055 Uiso 1 1 calc R . . C36 C -0.0760(4) 0.3798(8) 0.82175(13) 0.0491(14) Uani 1 1 d . . . H36A H -0.0669 0.2765 0.8203 0.074 Uiso 1 1 calc R . . H36B H -0.1222 0.3994 0.8370 0.074 Uiso 1 1 calc R . . H36C H -0.0206 0.4257 0.8303 0.074 Uiso 1 1 calc R . . C61 C 0.3755(6) 0.0806(7) 0.57465(16) 0.0653(19) Uani 1 1 d . . . H61A H 0.4092 0.1348 0.5590 0.098 Uiso 1 1 calc R . . H61B H 0.3154 0.1198 0.5746 0.098 Uiso 1 1 calc R . . H61C H 0.3722 -0.0198 0.5677 0.098 Uiso 1 1 calc R . . C48 C 0.6337(3) 0.4650(7) 0.65640(18) 0.0537(16) Uani 1 1 d . . . H48A H 0.6352 0.5593 0.6671 0.081 Uiso 1 1 calc R . . H48B H 0.6709 0.4659 0.6374 0.081 Uiso 1 1 calc R . . H48C H 0.6561 0.3932 0.6728 0.081 Uiso 1 1 calc R . . C38 C -0.3835(4) 0.7778(9) 0.51412(15) 0.0575(17) Uani 1 1 d . . . H38A H -0.3913 0.7009 0.4975 0.086 Uiso 1 1 calc R . . H38B H -0.3990 0.8694 0.5033 0.086 Uiso 1 1 calc R . . H38C H -0.4221 0.7606 0.5323 0.086 Uiso 1 1 calc R . . C35 C -0.1143(4) 0.1515(9) 0.74494(18) 0.0597(16) Uani 1 1 d . . . H35A H -0.1496 0.1510 0.7645 0.090 Uiso 1 1 calc R . . H35B H -0.1002 0.0531 0.7389 0.090 Uiso 1 1 calc R . . H35C H -0.1482 0.1973 0.7260 0.090 Uiso 1 1 calc R . . C59 C 0.7330(5) 0.3523(8) 0.49483(15) 0.0577(16) Uani 1 1 d . . . H59A H 0.7598 0.3401 0.4734 0.087 Uiso 1 1 calc R . . H59B H 0.7484 0.4468 0.5041 0.087 Uiso 1 1 calc R . . H59C H 0.6684 0.3440 0.4911 0.087 Uiso 1 1 calc R . . C34 C 0.0848(6) 0.0596(9) 0.7285(2) 0.059(2) Uani 0.80 1 d P . . H34A H 0.1290 0.0523 0.7119 0.089 Uiso 0.80 1 calc PR . . H34B H 0.0383 -0.0119 0.7236 0.089 Uiso 0.80 1 calc PR . . H34C H 0.1135 0.0428 0.7510 0.089 Uiso 0.80 1 calc PR . . O1W O 0.0000 0.4492(8) 0.5000 0.0127(12) Uiso 0.50 2 d SP . . O2W O 0.0000 1.3065(19) 0.5000 0.041(3) Uiso 0.33 2 d SP . . O3W O -0.0272(6) 0.2195(12) 0.5087(2) 0.0300(18) Uiso 0.33 1 d P . . O1E O 0.0434(5) 0.3466(9) 0.6201(3) 0.150(4) Uani 1 1 d . . . H1E H -0.0047 0.3128 0.6037 0.179 Uiso 1 1 d R . . C2E C 0.1065(11) 0.243(2) 0.6236(4) 0.147(5) Uiso 1 1 d . . . H2E1 H 0.1452 0.2894 0.6405 0.176 Uiso 1 1 d R . . H2E2 H 0.0746 0.1674 0.6313 0.176 Uiso 0.50 1 d PR . . H2E3 H 0.1235 0.2405 0.6022 0.176 Uiso 0.50 1 d PR . . C3E C 0.1463(12) 0.215(2) 0.5973(4) 0.078(4) Uiso 0.50 1 d P . . H3E1 H 0.1038 0.1784 0.5796 0.093 Uiso 0.50 1 d PR . . H3E2 H 0.1906 0.1418 0.6036 0.093 Uiso 0.50 1 d PR . . H3E3 H 0.1759 0.2999 0.5890 0.093 Uiso 0.50 1 d PR . . C4E C 0.1160(9) 0.1245(16) 0.6320(3) 0.056(3) Uiso 0.50 1 d P . . H4E1 H 0.0783 0.0625 0.6172 0.068 Uiso 0.50 1 d PR . . H4E2 H 0.1012 0.1114 0.6553 0.068 Uiso 0.50 1 d PR . . H4E3 H 0.1784 0.0997 0.6302 0.068 Uiso 0.50 1 d PR . . H1W H 0.0280 0.3852 0.5140 0.030 Uiso 0.83 1 d P . . H3W1 H -0.0113 0.1313 0.5141 0.030 Uiso 0.33 1 d P . . H3W2 H -0.0824 0.2351 0.5148 0.030 Uiso 0.33 1 d P . . 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 O43 0.0248(14) 0.0395(19) 0.0371(16) -0.0079(14) -0.0056(12) 0.0039(13) O26 0.0277(14) 0.046(2) 0.0287(14) -0.0010(14) -0.0037(11) -0.0051(14) O27 0.0304(15) 0.045(2) 0.0309(15) 0.0055(14) -0.0037(12) -0.0043(14) O49 0.0364(16) 0.0322(18) 0.0429(17) -0.0004(15) 0.0052(13) 0.0054(14) O41 0.0296(15) 0.0314(17) 0.0361(16) -0.0014(13) -0.0051(12) 0.0058(12) O37 0.0326(15) 0.0383(19) 0.0339(16) -0.0041(14) 0.0029(12) 0.0031(14) O1 0.0419(17) 0.040(2) 0.0351(16) 0.0012(15) -0.0101(13) 0.0101(15) O23 0.0437(18) 0.058(3) 0.0354(17) 0.0026(17) -0.0053(14) -0.0126(18) O21 0.0387(16) 0.0353(18) 0.0281(14) 0.0032(13) -0.0090(12) -0.0001(14) O60 0.0467(19) 0.0293(18) 0.0464(19) -0.0025(15) -0.0124(15) -0.0064(14) O51 0.0427(18) 0.0341(19) 0.0429(17) -0.0024(15) 0.0037(14) 0.0003(14) O57 0.0406(18) 0.041(2) 0.049(2) 0.0047(17) 0.0065(15) 0.0051(16) O39 0.050(2) 0.067(3) 0.0333(17) 0.0036(18) -0.0120(15) 0.022(2) O58 0.060(2) 0.060(3) 0.0370(18) 0.0054(18) 0.0073(16) 0.012(2) C3 0.031(2) 0.037(3) 0.0263(19) -0.0038(18) -0.0005(15) 0.0034(18) C15 0.0255(19) 0.032(2) 0.035(2) -0.0022(19) -0.0032(16) 0.0004(17) C46 0.036(2) 0.024(2) 0.037(2) -0.0004(18) -0.0099(17) -0.0040(17) C9 0.029(2) 0.047(3) 0.029(2) -0.004(2) -0.0036(16) 0.004(2) C52 0.041(2) 0.037(3) 0.038(2) 0.000(2) 0.0053(19) 0.004(2) C25 0.0246(19) 0.051(3) 0.029(2) 0.006(2) -0.0010(16) -0.0008(19) C8 0.033(2) 0.039(3) 0.029(2) 0.0026(19) -0.0021(16) 0.0056(19) C14 0.0238(19) 0.034(2) 0.040(2) 0.004(2) -0.0018(17) -0.0004(18) C10 0.030(2) 0.037(3) 0.030(2) 0.0020(18) -0.0017(16) 0.0023(18) C42 0.0264(19) 0.033(2) 0.033(2) 0.0004(18) 0.0010(16) 0.0024(17) C13 0.028(2) 0.034(2) 0.040(2) 0.004(2) -0.0008(17) -0.0023(18) C18 0.027(2) 0.038(3) 0.032(2) -0.0019(19) -0.0018(16) -0.0022(18) C12 0.031(2) 0.036(3) 0.036(2) -0.0012(19) -0.0062(17) 0.0019(19) C17 0.031(2) 0.042(3) 0.036(2) -0.002(2) -0.0070(17) -0.0044(19) C16 0.027(2) 0.037(3) 0.037(2) -0.0036(19) -0.0037(16) -0.0014(18) C22 0.030(2) 0.037(3) 0.031(2) -0.0070(19) 0.0007(16) -0.0014(19) C4 0.036(2) 0.041(3) 0.0255(19) 0.0007(19) -0.0034(16) 0.005(2) C5 0.027(2) 0.078(4) 0.033(2) -0.002(3) 0.0016(17) 0.011(2) C7 0.038(2) 0.064(4) 0.028(2) -0.008(2) -0.0106(18) 0.016(2) C2 0.041(2) 0.030(2) 0.033(2) -0.0027(19) -0.0083(18) 0.0090(19) C28 0.030(2) 0.050(3) 0.031(2) 0.006(2) -0.0054(17) -0.005(2) C11 0.030(2) 0.036(3) 0.035(2) 0.0007(19) 0.0016(17) 0.0019(18) C45 0.0275(19) 0.030(2) 0.037(2) -0.0042(19) 0.0001(16) 0.0044(17) C44 0.0250(19) 0.032(2) 0.047(2) -0.009(2) 0.0014(17) 0.0013(18) C47 0.030(2) 0.033(3) 0.042(2) 0.008(2) -0.0052(17) 0.0021(18) C53 0.042(2) 0.040(3) 0.036(2) -0.004(2) 0.0047(19) 0.008(2) C19 0.030(2) 0.043(3) 0.029(2) 0.0021(19) 0.0000(16) -0.0025(19) C6 0.030(2) 0.062(4) 0.036(2) -0.007(2) -0.0089(18) 0.008(2) C24 0.031(2) 0.043(3) 0.038(2) 0.003(2) -0.0048(18) 0.002(2) C20 0.035(2) 0.033(2) 0.031(2) 0.0047(19) -0.0058(17) 0.0014(19) C54 0.040(3) 0.050(3) 0.040(2) 0.001(2) 0.006(2) 0.012(2) C32 0.045(3) 0.044(3) 0.039(2) 0.008(2) -0.008(2) -0.001(2) C62 0.042(3) 0.042(3) 0.055(3) -0.010(2) 0.005(2) -0.004(2) C40 0.038(2) 0.056(4) 0.044(3) 0.007(2) 0.001(2) 0.001(2) C29 0.033(2) 0.067(4) 0.033(2) 0.006(2) -0.0010(18) -0.005(2) C31 0.035(2) 0.058(4) 0.037(2) 0.008(2) 0.0016(18) 0.008(2) C30 0.032(2) 0.064(4) 0.030(2) 0.004(2) 0.0055(17) 0.004(2) C33 0.056(3) 0.045(3) 0.061(3) 0.005(3) 0.008(3) 0.006(3) C50 0.042(2) 0.033(3) 0.047(3) -0.008(2) 0.005(2) 0.003(2) C56 0.051(3) 0.069(4) 0.036(2) 0.003(3) -0.001(2) 0.010(3) C55 0.042(3) 0.052(3) 0.043(3) -0.009(2) 0.003(2) 0.008(2) C36 0.052(3) 0.061(4) 0.034(2) 0.008(2) 0.003(2) -0.006(3) C61 0.106(5) 0.032(3) 0.053(3) -0.005(3) -0.027(3) -0.012(3) C48 0.032(2) 0.050(4) 0.079(4) -0.030(3) 0.001(2) -0.007(2) C38 0.035(3) 0.091(5) 0.043(3) -0.002(3) -0.012(2) 0.006(3) C35 0.056(3) 0.055(4) 0.067(4) 0.004(3) 0.000(3) -0.009(3) C59 0.071(4) 0.060(4) 0.041(3) 0.004(3) -0.008(3) 0.005(3) C34 0.088(6) 0.039(4) 0.051(4) -0.001(3) 0.006(4) 0.027(4) O1E 0.089(5) 0.063(4) 0.282(12) -0.007(6) -0.079(6) 0.010(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C42 O43 C44 116.1(3) . . C18 O26 C25 113.0(3) . . C25 O27 C28 113.1(4) . . C50 O49 C45 115.8(4) . . C42 O41 C14 118.3(4) . . C9 O37 H37 109.5 . . C8 O1 C2 108.1(4) . . C22 O21 C20 117.8(4) . . C61 O60 C46 114.6(4) . . C50 O51 C52 114.8(4) . . C53 O57 H57 109.5 . . C7 O39 H39 109.5 . . C59 O58 C54 113.8(5) . . C10 C3 C9 126.8(5) . . C10 C3 C2 128.2(4) . . C9 C3 C2 105.0(4) . . C16 C15 C62 124.0(5) . . C16 C15 C14 121.7(5) . . C62 C15 C14 114.2(4) . . O60 C46 C47 110.1(4) . . O60 C46 C45 111.2(4) . . C47 C46 C45 109.3(4) . . O60 C46 H46 108.7 . . C47 C46 H46 108.7 . . C45 C46 H46 108.7 . . O37 C9 C3 116.0(4) . . O37 C9 C8 114.3(4) . . C3 C9 C8 99.5(4) . . O37 C9 C4 107.8(4) . . C3 C9 C4 110.3(4) . . C8 C9 C4 108.6(4) . . O51 C52 C53 109.6(4) . . O51 C52 C56 105.4(5) . . C53 C52 C56 112.7(4) . . O51 C52 H52 109.7 . . C53 C52 H52 109.7 . . C56 C52 H52 109.7 . . O27 C25 O26 110.0(4) . . O27 C25 C24 107.1(4) . . O26 C25 C24 110.4(4) . . O27 C25 C31 111.6(4) . . O26 C25 C31 107.5(4) . . C24 C25 C31 110.3(4) . . O1 C8 C9 103.7(4) . . O1 C8 C7 111.1(4) . . C9 C8 C7 116.2(4) . . O1 C8 H8 108.5 . . C9 C8 H8 108.5 . . C7 C8 H8 108.5 . . O41 C14 C15 114.9(4) . . O41 C14 C13 105.5(4) . . C15 C14 C13 111.6(4) . . O41 C14 H14 108.2 . . C15 C14 H14 108.2 . . C13 C14 H14 108.2 . . C3 C10 C11 125.6(5) . . C3 C10 H10 117.2 . . C11 C10 H10 117.2 . . O43 C42 O41 113.2(4) . . O43 C42 C47 111.6(4) . . O41 C42 C47 104.3(3) . . O43 C42 H42 109.2 . . O41 C42 H42 109.2 . . C47 C42 H42 109.2 . . C12 C13 C40 110.5(4) . . C12 C13 C14 110.5(4) . . C40 C13 C14 112.2(4) . . C12 C13 H13 107.8 . . C40 C13 H13 107.8 . . C14 C13 H13 107.8 . . O26 C18 C19 110.0(4) . . O26 C18 C17 107.7(4) . . C19 C18 C17 113.8(4) . . O26 C18 H18 108.4 . . C19 C18 H18 108.4 . . C17 C18 H18 108.4 . . C11 C12 C13 125.6(5) . . C11 C12 H12 117.2 . . C13 C12 H12 117.2 . . C16 C17 C18 110.0(4) . . C16 C17 H17A 109.7 . . C18 C17 H17A 109.7 . . C16 C17 H17B 109.7 . . C18 C17 H17B 109.7 . . H17A C17 H17B 108.2 . . C15 C16 C17 125.6(5) . . C15 C16 H16 117.2 . . C17 C16 H16 117.2 . . O23 C22 O21 125.1(5) . . O23 C22 C4 125.3(4) . . O21 C22 C4 109.6(4) . . C5 C4 C22 112.7(4) . . C5 C4 C9 111.0(4) . . C22 C4 C9 108.5(4) . . C5 C4 H4 108.2 . . C22 C4 H4 108.2 . . C9 C4 H4 108.2 . . C6 C5 C4 123.4(5) . . C6 C5 H5 118.3 . . C4 C5 H5 118.3 . . O39 C7 C6 112.2(4) . . O39 C7 C8 109.5(5) . . C6 C7 C8 114.9(4) . . O39 C7 H7 106.6 . . C6 C7 H7 106.6 . . C8 C7 H7 106.6 . . O1 C2 C3 105.3(4) . . O1 C2 H2A 110.7 . . C3 C2 H2A 110.7 . . O1 C2 H2B 110.7 . . C3 C2 H2B 110.7 . . H2A C2 H2B 108.8 . . O27 C28 C32 107.9(4) . . O27 C28 C29 109.0(4) . . C32 C28 C29 116.6(5) . . O27 C28 H28 107.7 . . C32 C28 H28 107.7 . . C29 C28 H28 107.7 . . C12 C11 C10 122.4(5) . . C12 C11 H11 118.8 . . C10 C11 H11 118.8 . . O49 C45 C46 112.4(4) . . O49 C45 C44 107.1(4) . . C46 C45 C44 109.6(4) . . O49 C45 H45 109.2 . . C46 C45 H45 109.2 . . C44 C45 H45 109.2 . . O43 C44 C48 105.8(4) . . O43 C44 C45 112.0(4) . . C48 C44 C45 112.2(4) . . O43 C44 H44 108.9 . . C48 C44 H44 108.9 . . C45 C44 H44 108.9 . . C42 C47 C46 110.6(4) . . C42 C47 H47A 109.5 . . C46 C47 H47A 109.5 . . C42 C47 H47B 109.5 . . C46 C47 H47B 109.5 . . H47A C47 H47B 108.1 . . O57 C53 C52 110.8(4) . . O57 C53 C54 110.7(4) . . C52 C53 C54 108.9(4) . . O57 C53 H53 108.8 . . C52 C53 H53 108.8 . . C54 C53 H53 108.8 . . C20 C19 C18 109.4(4) . . C20 C19 H19A 109.8 . . C18 C19 H19A 109.8 . . C20 C19 H19B 109.8 . . C18 C19 H19B 109.8 . . H19A C19 H19B 108.2 . . C5 C6 C7 122.7(4) . . C5 C6 C38 121.3(5) . . C7 C6 C38 115.7(4) . . C20 C24 C25 114.3(4) . . C20 C24 H24A 108.7 . . C25 C24 H24A 108.7 . . C20 C24 H24B 108.7 . . C25 C24 H24B 108.7 . . H24A C24 H24B 107.6 . . O21 C20 C24 110.1(4) . . O21 C20 C19 105.3(4) . . C24 C20 C19 111.6(4) . . O21 C20 H20 109.9 . . C24 C20 H20 109.9 . . C19 C20 H20 109.9 . . O58 C54 C55 110.5(5) . . O58 C54 C53 107.1(4) . . C55 C54 C53 108.8(5) . . O58 C54 H54 110.1 . . C55 C54 H54 110.1 . . C53 C54 H54 110.1 . . C28 C32 C35 112.5(5) . . C28 C32 C33 110.9(5) . . C35 C32 C33 112.0(5) . . C28 C32 H32 107.1 . . C35 C32 H32 107.1 . . C33 C32 H32 107.1 . . C15 C62 H62A 109.5 . . C15 C62 H62B 109.5 . . H62A C62 H62B 109.5 . . C15 C62 H62C 109.5 . . H62A C62 H62C 109.5 . . H62B C62 H62C 109.5 . . C13 C40 H40A 109.5 . . C13 C40 H40B 109.5 . . H40A C40 H40B 109.5 . . C13 C40 H40C 109.5 . . H40A C40 H40C 109.5 . . H40B C40 H40C 109.5 . . C36 C29 C28 113.9(5) . . C36 C29 C30 109.0(5) . . C28 C29 C30 108.1(4) . . C36 C29 H29 108.6 . . C28 C29 H29 108.6 . . C30 C29 H29 108.6 . . C30 C31 C25 112.8(4) . . C30 C31 H31A 109.0 . . C25 C31 H31A 109.0 . . C30 C31 H31B 109.0 . . C25 C31 H31B 109.0 . . H31A C31 H31B 107.8 . . C31 C30 C29 111.6(5) . . C31 C30 H30A 109.3 . . C29 C30 H30A 109.3 . . C31 C30 H30B 109.3 . . C29 C30 H30B 109.3 . . H30A C30 H30B 108.0 . . C34 C33 C32 113.7(6) . . C34 C33 H33A 108.8 . . C32 C33 H33A 108.8 . . C34 C33 H33B 108.9 . . C32 C33 H33B 108.8 . . H33A C33 H33B 107.6 . . C34 C33 H33C 2.2 . . C32 C33 H33C 115.7 . . H33A C33 H33C 107.0 . . H33B C33 H33C 108.6 . . O49 C50 O51 112.4(4) . . O49 C50 C55 107.7(5) . . O51 C50 C55 111.4(4) . . O49 C50 H50 108.4 . . O51 C50 H50 108.4 . . C55 C50 H50 108.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O43 C42 1.412(5) . O43 C44 1.430(5) . O26 C18 1.431(5) . O26 C25 1.433(5) . O27 C25 1.414(7) . O27 C28 1.451(5) . O49 C50 1.417(6) . O49 C45 1.424(5) . O41 C42 1.422(5) . O41 C14 1.422(6) . O37 C9 1.405(7) . O37 H37 0.8200 . O1 C8 1.427(6) . O1 C2 1.457(5) . O23 C22 1.187(7) . O21 C22 1.335(5) . O21 C20 1.469(5) . O60 C61 1.402(7) . O60 C46 1.422(6) . O51 C50 1.423(6) . O51 C52 1.444(6) . O57 C53 1.437(7) . O57 H57 0.8200 . O39 C7 1.444(8) . O39 H39 0.8200 . O58 C59 1.411(8) . O58 C54 1.432(6) . C3 C10 1.329(6) . C3 C9 1.510(6) . C3 C2 1.520(7) . C15 C16 1.341(7) . C15 C62 1.499(7) . C15 C14 1.529(6) . C46 C47 1.521(7) . C46 C45 1.531(6) . C46 H46 0.9800 . C9 C8 1.532(6) . C9 C4 1.564(6) . C52 C53 1.524(6) . C52 C56 1.529(7) . C52 H52 0.9800 . C25 C24 1.530(6) . C25 C31 1.533(7) . C8 C7 1.554(6) . C8 H8 0.9800 . C14 C13 1.533(6) . C14 H14 0.9800 . C10 C11 1.459(6) . C10 H10 0.9300 . C42 C47 1.508(7) . C42 H42 0.9800 . C13 C12 1.517(6) . C13 C40 1.526(7) . C13 H13 0.9800 . C18 C19 1.512(6) . C18 C17 1.524(6) . C18 H18 0.9800 . C12 C11 1.331(7) . C12 H12 0.9300 . C17 C16 1.508(6) . C17 H17A 0.9700 . C17 H17B 0.9700 . C16 H16 0.9300 . C22 C4 1.514(6) . C4 C5 1.508(6) . C4 H4 0.9800 . C5 C6 1.330(7) . C5 H5 0.9300 . C7 C6 1.493(7) . C7 H7 0.9800 . C2 H2A 0.9700 . C2 H2B 0.9700 . C28 C32 1.517(8) . C28 C29 1.530(7) . C28 H28 0.9800 . C11 H11 0.9300 . C45 C44 1.536(7) . C45 H45 0.9800 . C44 C48 1.519(6) . C44 H44 0.9800 . C47 H47A 0.9700 . C47 H47B 0.9700 . C53 C54 1.533(7) . C53 H53 0.9800 . C19 C20 1.509(6) . C19 H19A 0.9700 . C19 H19B 0.9700 . C6 C38 1.510(7) . C24 C20 1.499(6) . C24 H24A 0.9700 . C24 H24B 0.9700 . C20 H20 0.9800 . C54 C55 1.530(8) . C54 H54 0.9800 . C32 C35 1.537(8) . C32 C33 1.537(8) . C32 H32 0.9800 . C62 H62A 0.9600 . C62 H62B 0.9600 . C62 H62C 0.9600 . C40 H40A 0.9600 . C40 H40B 0.9600 . C40 H40C 0.9600 . C29 C36 1.530(7) . C29 C30 1.550(9) . C29 H29 0.9800 . C31 C30 1.508(7) . C31 H31A 0.9700 . C31 H31B 0.9700 . C30 H30A 0.9700 . C30 H30B 0.9700 . C33 C34 1.520(10) . C33 H33A 0.9700 . C33 H33B 0.9679 . C33 H33C 0.9307 . C50 C55 1.520(7) . C50 H50 0.9800 . C56 H56A 0.9600 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C61 O60 C46 C47 120.6(5) . . . . C61 O60 C46 C45 -118.2(5) . . . . C10 C3 C9 O37 -18.7(7) . . . . C2 C3 C9 O37 158.0(4) . . . . C10 C3 C9 C8 -141.8(5) . . . . C2 C3 C9 C8 34.9(4) . . . . C10 C3 C9 C4 104.2(5) . . . . C2 C3 C9 C4 -79.1(5) . . . . C50 O51 C52 C53 -60.5(5) . . . . C50 O51 C52 C56 178.0(4) . . . . C28 O27 C25 O26 61.2(5) . . . . C28 O27 C25 C24 -178.8(3) . . . . C28 O27 C25 C31 -58.0(5) . . . . C18 O26 C25 O27 61.8(5) . . . . C18 O26 C25 C24 -56.1(5) . . . . C18 O26 C25 C31 -176.5(4) . . . . C2 O1 C8 C9 34.9(4) . . . . C2 O1 C8 C7 160.3(4) . . . . O37 C9 C8 O1 -167.0(4) . . . . C3 C9 C8 O1 -42.7(4) . . . . C4 C9 C8 O1 72.6(4) . . . . O37 C9 C8 C7 70.8(5) . . . . C3 C9 C8 C7 -164.9(4) . . . . C4 C9 C8 C7 -49.5(6) . . . . C42 O41 C14 C15 -74.8(5) . . . . C42 O41 C14 C13 161.9(3) . . . . C16 C15 C14 O41 -10.9(6) . . . . C62 C15 C14 O41 171.6(4) . . . . C16 C15 C14 C13 109.2(5) . . . . C62 C15 C14 C13 -68.4(5) . . . . C9 C3 C10 C11 178.5(4) . . . . C2 C3 C10 C11 2.6(7) . . . . C44 O43 C42 O41 -62.9(5) . . . . C44 O43 C42 C47 54.4(5) . . . . C14 O41 C42 O43 -54.3(5) . . . . C14 O41 C42 C47 -175.9(4) . . . . O41 C14 C13 C12 60.4(5) . . . . C15 C14 C13 C12 -65.1(5) . . . . O41 C14 C13 C40 -63.4(5) . . . . C15 C14 C13 C40 171.1(4) . . . . C25 O26 C18 C19 64.1(5) . . . . C25 O26 C18 C17 -171.4(4) . . . . C40 C13 C12 C11 -95.2(6) . . . . C14 C13 C12 C11 140.1(5) . . . . O26 C18 C17 C16 178.5(4) . . . . C19 C18 C17 C16 -59.3(6) . . . . C62 C15 C16 C17 2.8(7) . . . . C14 C15 C16 C17 -174.5(4) . . . . C18 C17 C16 C15 126.2(5) . . . . C20 O21 C22 O23 6.1(7) . . . . C20 O21 C22 C4 -173.0(4) . . . . O23 C22 C4 C5 33.1(7) . . . . O21 C22 C4 C5 -147.8(4) . . . . O23 C22 C4 C9 -90.1(6) . . . . O21 C22 C4 C9 88.9(5) . . . . O37 C9 C4 C5 -72.1(5) . . . . C3 C9 C4 C5 160.2(5) . . . . C8 C9 C4 C5 52.1(6) . . . . O37 C9 C4 C22 52.2(5) . . . . C3 C9 C4 C22 -75.5(5) . . . . C8 C9 C4 C22 176.4(4) . . . . C22 C4 C5 C6 -156.0(6) . . . . C9 C4 C5 C6 -34.1(9) . . . . O1 C8 C7 O39 34.2(5) . . . . C9 C8 C7 O39 152.4(4) . . . . O1 C8 C7 C6 -93.1(6) . . . . C9 C8 C7 C6 25.1(7) . . . . C8 O1 C2 C3 -12.1(5) . . . . C10 C3 C2 O1 161.0(4) . . . . C9 C3 C2 O1 -15.7(4) . . . . C25 O27 C28 C32 -167.5(4) . . . . C25 O27 C28 C29 65.0(5) . . . . C13 C12 C11 C10 -180.0(4) . . . . C3 C10 C11 C12 176.3(4) . . . . C50 O49 C45 C46 -89.3(5) . . . . C50 O49 C45 C44 150.2(4) . . . . O60 C46 C45 O49 64.3(5) . . . . C47 C46 C45 O49 -173.9(4) . . . . O60 C46 C45 C44 -176.6(4) . . . . C47 C46 C45 C44 -54.8(5) . . . . C42 O43 C44 C48 -175.9(4) . . . . C42 O43 C44 C45 -53.3(5) . . . . O49 C45 C44 O43 174.8(3) . . . . C46 C45 C44 O43 52.5(5) . . . . O49 C45 C44 C48 -66.4(5) . . . . C46 C45 C44 C48 171.3(5) . . . . O43 C42 C47 C46 -55.3(5) . . . . O41 C42 C47 C46 67.2(4) . . . . O60 C46 C47 C42 179.1(3) . . . . C45 C46 C47 C42 56.6(5) . . . . O51 C52 C53 O57 -177.6(4) . . . . C56 C52 C53 O57 -60.6(6) . . . . O51 C52 C53 C54 60.4(6) . . . . C56 C52 C53 C54 177.4(5) . . . . O26 C18 C19 C20 -60.0(5) . . . . C17 C18 C19 C20 179.0(4) . . . . C4 C5 C6 C7 8.2(10) . . . . C4 C5 C6 C38 -178.2(6) . . . . O39 C7 C6 C5 -128.5(6) . . . . C8 C7 C6 C5 -2.5(9) . . . . O39 C7 C6 C38 57.6(7) . . . . C8 C7 C6 C38 -176.5(6) . . . . O27 C25 C24 C20 -72.6(5) . . . . O26 C25 C24 C20 47.1(6) . . . . C31 C25 C24 C20 165.8(5) . . . . C22 O21 C20 C24 -87.8(5) . . . . C22 O21 C20 C19 151.8(4) . . . . C25 C24 C20 O21 -162.7(4) . . . . C25 C24 C20 C19 -46.1(6) . . . . C18 C19 C20 O21 170.8(4) . . . . C18 C19 C20 C24 51.4(6) . . . . C59 O58 C54 C55 91.9(6) . . . . C59 O58 C54 C53 -149.7(5) . . . . O57 C53 C54 O58 61.9(6) . . . . C52 C53 C54 O58 -176.0(5) . . . . O57 C53 C54 C55 -178.6(4) . . . . C52 C53 C54 C55 -56.5(6) . . . . O27 C28 C32 C35 -65.4(5) . . . . C29 C28 C32 C35 57.6(6) . . . . O27 C28 C32 C33 60.8(5) . . . . C29 C28 C32 C33 -176.1(4) . . . . O27 C28 C29 C36 178.5(5) . . . . C32 C28 C29 C36 56.0(6) . . . . O27 C28 C29 C30 -60.2(5) . . . . C32 C28 C29 C30 177.4(4) . . . . O27 C25 C31 C30 48.9(6) . . . . O26 C25 C31 C30 -71.8(6) . . . . C24 C25 C31 C30 167.8(5) . . . . C25 C31 C30 C29 -47.5(6) . . . . C36 C29 C30 C31 177.2(4) . . . . C28 C29 C30 C31 53.0(5) . . . . C28 C32 C33 C34 162.0(6) . . . . C35 C32 C33 C34 -71.5(7) . . . . C45 O49 C50 O51 -67.7(5) . . . . C45 O49 C50 C55 169.2(4) . . . . C52 O51 C50 O49 -66.6(5) . . . . C52 O51 C50 C55 54.4(6) . . . . O49 C50 C55 C54 73.7(6) . . . . O51 C50 C55 C54 -49.9(6) . . . . O58 C54 C55 C50 169.3(4) . . . . C53 C54 C55 C50 52.0(6) . . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 -10 0 52.92 91.01 8.82 o 4 -10 0 144.70 155.56 11.45 o 6 -10 0 94.80 143.48 10.84 o 7 -9 0 578.10 1004.15 19.52 o 9 -9 0 45.63 95.57 6.30 o 11 -9 0 64.22 74.80 5.55 o 4 -8 0 248.10 315.95 33.92 o 6 -8 0 366.15 268.52 12.12 o 8 -8 0 1019.70 1281.66 26.55 o 10 -8 0 622.49 981.77 26.65 o 12 -8 0 217.08 96.32 5.80 o 5 -7 0 2573.16 2868.22 71.06 o 7 -7 0 477.60 364.26 19.40 o 9 -7 0 3.00 1.08 4.57 o 11 -7 0 451.85 305.37 18.28 o 4 -6 0 484.05 515.49 19.09 o 6 -6 0 2208.63 2621.73 44.67 o 8 -6 0 1053.38 1653.02 41.90 o 10 -6 0 656.40 634.92 15.15 o 12 -6 0 599.49 513.76 26.70 o 7 -5 0 1310.24 1097.97 44.46 o 9 -5 0 183.81 315.66 12.68 o 11 -5 0 584.78 622.41 26.87 o 13 -5 0 3.70 5.77 4.30 o 15 -5 0 55.10 64.84 7.81 o 4 -4 0 1695.77 1829.70 42.42 o 6 -4 0 614.07 716.36 251.65 o 8 -4 0 1332.18 1331.41 178.56 o 10 -4 0 331.68 374.33 47.17 o 12 -4 0 227.63 357.03 14.22 o 14 -4 0 77.02 141.23 8.05 o 3 -3 0 2593.37 2670.11 403.28 o 5 -3 0 3207.17 3188.01 496.32 o 7 -3 0 862.29 982.34 217.95 o 9 -3 0 3158.77 3070.88 75.27 o 11 -3 0 307.33 323.42 17.27 o 13 -3 0 740.69 789.30 118.06 o 15 -3 0 47.74 79.64 9.47 o 17 -3 0 70.43 132.62 6.89 o 2 -2 0 5908.62 6319.68 73.04 o 4 -2 0 25168.72 23424.46 257.84 o 6 -2 0 701.99 980.38 75.35 o 8 -2 0 1666.86 1659.87 105.47 o 10 -2 0 41.46 56.32 5.74 o 12 -2 0 679.47 646.95 62.19 o 14 -2 0 48.98 89.27 7.29 o 18 -2 0 116.56 126.52 4.68 o 5 -1 0 9383.83 9109.66 162.73 o 7 -1 0 7956.78 7986.72 115.88 o 9 -1 0 267.94 348.86 55.96 o 11 -1 0 1087.89 823.76 51.52 o 13 -1 0 1935.42 1639.74 26.62 o 2 0 0 5504.87 7555.08 120.72 o 4 0 0 30099.52 29675.70 445.99 o 6 0 0 9747.16 8423.17 181.04 o 8 0 0 2514.74 2467.11 146.42 o 10 0 0 2056.45 2135.74 33.75 o 12 0 0 168.98 128.61 5.65 o 14 0 0 0.80 8.08 2.67 o 16 0 0 42.12 46.30 5.45 o 18 0 0 206.06 248.61 7.22 o 1 1 0 49191.30 45415.68 653.69 o 3 1 0 578.59 587.44 21.83 o 5 1 0 9384.98 8619.31 161.06 o 7 1 0 7935.06 7613.63 115.13 o 9 1 0 268.72 335.23 134.82 o 11 1 0 1082.61 1217.42 29.77 o 13 1 0 1917.59 1711.67 24.66 o 15 1 0 187.48 124.59 9.06 o 17 1 0 61.37 95.44 4.66 o 0 2 0 185164.75 184278.59 2643.33 o 2 2 0 5949.03 6535.89 103.43 o 4 2 0 25218.56 23848.09 637.88 o 6 2 0 697.28 950.72 74.83 o 8 2 0 1674.99 1592.11 97.49 o 10 2 0 39.03 21.39 4.05 o 12 2 0 682.31 809.79 15.42 o 14 2 0 50.22 27.89 4.14 o 16 2 0 29.26 20.42 2.84 o 18 2 0 115.56 193.74 24.27 o 1 3 0 23644.98 24585.43 2159.75 o 3 3 0 2587.00 2542.78 240.33 o 5 3 0 3182.58 3506.56 353.54 o 7 3 0 874.28 875.75 112.09 o 9 3 0 3137.67 2920.13 59.32 o 11 3 0 305.27 158.55 15.37 o 13 3 0 738.40 424.51 47.09 o 15 3 0 44.95 34.21 3.75 o 17 3 0 70.37 89.02 15.69 o 0 4 0 27770.90 33188.42 518.98 o 2 4 0 2999.42 3514.48 394.63 o 4 4 0 1728.31 1817.59 56.12 o 6 4 0 620.77 912.26 120.50 o 8 4 0 1338.19 1469.22 75.74 o 10 4 0 329.79 162.11 64.41 o 12 4 0 232.86 126.26 22.12 o 14 4 0 76.67 3.12 2.66 o 16 4 0 111.68 131.06 8.80 o 1 5 0 3553.51 4150.08 1513.53 o 3 5 0 1344.50 2288.01 73.12 o 5 5 0 786.27 781.37 22.07 o 7 5 0 1326.70 1219.54 19.10 o 9 5 0 179.97 192.43 17.09 o 11 5 0 582.50 512.19 27.93 o 13 5 0 3.79 79.48 14.88 o 15 5 0 53.72 66.76 4.15 o 0 6 0 6128.83 6801.66 162.67 o 2 6 0 1467.86 2015.97 21.76 o 4 6 0 486.40 474.30 8.82 o 6 6 0 2202.30 2362.27 32.40 o 8 6 0 1049.46 900.00 163.65 o 10 6 0 652.73 546.58 16.38 o 12 6 0 593.96 535.83 9.43 o 14 6 0 491.53 350.63 8.70 o 16 6 0 10.01 7.97 2.73 o 1 7 0 1312.00 1145.03 12.55 o 3 7 0 1223.51 1658.40 235.10 o 5 7 0 2567.04 2326.88 71.66 o 7 7 0 478.87 327.40 8.10 o 9 7 0 2.36 11.57 3.58 o 11 7 0 453.59 438.83 46.39 o 13 7 0 55.05 178.40 5.98 o 0 8 0 127.87 220.25 7.63 o 2 8 0 370.84 513.43 67.11 o 4 8 0 250.02 304.47 9.35 o 6 8 0 368.51 370.74 28.54 o 8 8 0 1016.82 917.52 48.87 o 10 8 0 627.23 339.78 16.13 o 1 9 0 94.25 98.39 4.90 o 3 9 0 271.42 293.58 11.06 o 5 9 0 540.10 868.44 15.82 o 7 9 0 585.86 373.58 34.16 o 9 9 0 45.62 81.20 7.95 o 11 9 0 64.06 50.97 4.44 o 0 10 0 359.34 359.19 9.97 o 2 10 0 50.96 65.13 7.49 o 4 10 0 139.66 110.10 15.12 o 6 10 0 94.95 146.71 5.86 o 8 10 0 253.61 299.84 8.34 o 1 11 0 208.95 196.36 5.21 o 3 11 0 147.18 121.42 6.59 o 5 11 0 304.05 218.15 6.37 o -7 -10 1 56.01 49.33 7.10 o -5 -10 1 81.69 99.79 9.69 o -3 -10 1 170.16 178.71 11.74 o 3 -10 1 1.78 17.93 6.41 o 5 -10 1 44.51 50.51 8.05 o 7 -10 1 29.97 43.74 6.90 o 9 -10 1 20.59 13.81 3.77 o -10 -9 1 17.11 32.65 5.54 o -8 -9 1 221.18 377.90 11.91 o -6 -9 1 458.05 416.38 19.61 o -4 -9 1 33.43 110.35 12.18 o 6 -9 1 197.89 209.69 16.12 o 8 -9 1 79.16 163.70 8.41 o 10 -9 1 10.38 13.66 4.66 o -13 -8 1 120.87 113.09 7.08 o -11 -8 1 79.37 115.83 7.16 o -7 -8 1 13.38 76.79 11.65 o -5 -8 1 240.62 242.77 23.04 o 5 -8 1 869.08 681.67 44.88 o 7 -8 1 1041.24 1033.43 34.47 o 11 -8 1 35.55 25.31 4.84 o 13 -8 1 118.63 148.58 8.10 o -12 -7 1 636.78 429.46 24.83 o -10 -7 1 183.93 396.23 14.77 o -8 -7 1 273.14 277.60 12.35 o -6 -7 1 300.05 517.45 15.22 o -4 -7 1 472.41 673.26 17.41 o 4 -7 1 995.60 1367.30 50.25 o 6 -7 1 1819.59 1776.17 33.79 o 8 -7 1 832.48 939.36 26.71 o 10 -7 1 781.98 711.42 19.66 o 12 -7 1 572.60 729.72 24.43 o -13 -6 1 444.75 336.86 15.41 o -11 -6 1 137.76 104.46 8.86 o -9 -6 1 392.77 411.09 29.38 o -7 -6 1 84.91 38.34 6.56 o -5 -6 1 707.73 699.28 22.18 o 5 -6 1 629.40 898.62 33.96 o 7 -6 1 5952.36 4835.06 71.36 o 9 -6 1 43.41 44.57 6.95 o 11 -6 1 147.77 176.87 9.21 o -14 -5 1 359.22 370.52 18.56 o -12 -5 1 827.96 776.99 33.54 o -10 -5 1 851.78 544.04 52.80 o -8 -5 1 155.10 147.46 9.13 o -6 -5 1 680.86 564.05 34.11 o 6 -5 1 849.29 973.71 29.29 o 8 -5 1 345.39 223.65 12.74 o 10 -5 1 93.78 40.93 10.81 o 12 -5 1 323.35 413.82 14.67 o 14 -5 1 30.90 9.77 7.11 o -17 -4 1 71.31 59.71 4.33 o -15 -4 1 254.51 262.40 10.66 o -13 -4 1 1779.59 1719.65 54.88 o -11 -4 1 479.48 517.66 15.71 o -9 -4 1 347.74 410.34 190.09 o -7 -4 1 618.81 531.59 88.01 o 5 -4 1 796.48 1534.04 42.46 o 7 -4 1 7913.91 7119.16 91.92 o 9 -4 1 244.55 290.60 74.68 o 11 -4 1 829.69 833.36 16.69 o 13 -4 1 454.14 315.56 12.75 o 15 -4 1 81.86 72.35 10.40 o -16 -3 1 36.17 43.27 6.37 o -14 -3 1 1154.76 1114.69 23.49 o -12 -3 1 174.36 240.32 47.52 o -10 -3 1 925.18 712.67 60.29 o -8 -3 1 71.29 116.05 12.09 o -6 -3 1 3226.86 3891.96 795.97 o -4 -3 1 7771.90 6779.48 173.50 o 2 -3 1 3146.10 3177.70 119.37 o 4 -3 1 915.61 778.10 201.44 o 6 -3 1 18854.49 19376.49 1564.80 o 8 -3 1 991.24 987.14 57.24 o 10 -3 1 2.13 71.94 4.48 o 12 -3 1 6.54 5.12 4.02 o 14 -3 1 746.20 588.55 17.30 o -17 -2 1 85.63 58.52 6.61 o -13 -2 1 184.15 119.83 43.01 o -11 -2 1 982.00 985.06 18.41 o -9 -2 1 1293.26 1244.33 119.58 o -7 -2 1 10008.57 8546.16 409.09 o -5 -2 1 8889.72 7471.43 148.05 o -3 -2 1 650.16 578.62 21.96 o 1 -2 1 2094.20 2023.05 35.72 o 3 -2 1 3421.86 3606.08 70.40 o 5 -2 1 3378.57 3678.00 851.89 o 7 -2 1 3108.49 3497.34 367.61 o 9 -2 1 363.12 535.26 23.27 o 11 -2 1 271.82 188.20 24.19 o 13 -2 1 229.79 140.35 32.58 o 15 -2 1 834.17 783.94 27.41 o -16 -1 1 234.59 253.75 9.18 o -14 -1 1 903.97 788.09 102.94 o -12 -1 1 635.22 673.30 12.56 o -10 -1 1 982.94 744.76 71.05 o -8 -1 1 363.48 350.03 17.39 o -6 -1 1 7318.78 8027.02 156.91 o -4 -1 1 1598.81 1231.44 34.58 o -2 -1 1 16845.07 17214.99 258.48 o 2 -1 1 26605.24 26886.46 405.61 o 4 -1 1 3675.18 3805.76 82.14 o 6 -1 1 244.98 171.37 18.18 o 8 -1 1 457.21 437.93 30.24 o 10 -1 1 924.89 790.07 14.45 o 12 -1 1 145.16 64.96 17.13 o 14 -1 1 72.57 84.30 4.92 o 16 -1 1 22.74 17.99 3.94 o 18 -1 1 12.34 27.92 4.53 o -17 0 1 17.55 3.85 3.17 o -15 0 1 47.33 26.36 5.41 o -13 0 1 195.88 186.86 5.85 o -11 0 1 104.38 78.93 3.86 o -9 0 1 2047.52 1892.36 74.25 o -7 0 1 1654.86 1666.78 32.43 o -5 0 1 3356.41 3565.13 55.71 o -3 0 1 2774.85 1802.86 38.75 o -1 0 1 2942.45 5088.38 80.06 o 1 0 1 23049.76 25579.92 370.97 o 5 0 1 336.08 423.76 15.37 o 7 0 1 5861.53 5713.86 88.75 o 9 0 1 32.17 39.37 9.77 o 11 0 1 588.48 458.61 12.64 o 13 0 1 467.16 450.27 13.38 o 15 0 1 792.93 816.47 23.72 o 17 0 1 193.08 195.29 11.55 o -18 1 1 723.90 841.76 33.88 o -16 1 1 235.47 214.05 9.45 o -14 1 1 896.68 958.34 25.80 o -12 1 1 638.36 558.24 16.90 o -10 1 1 992.49 1048.03 29.43 o -8 1 1 358.13 340.95 27.85 o -6 1 1 7350.83 7884.98 156.02 o -4 1 1 1587.03 1430.65 28.23 o -2 1 1 16825.75 17706.73 270.85 o 0 1 1 1568.94 799.84 19.02 o 2 1 1 26650.48 28296.19 406.19 o 4 1 1 3720.15 4631.74 85.59 o 6 1 1 243.01 183.83 38.33 o 8 1 1 451.05 451.29 31.85 o 10 1 1 916.77 830.66 11.31 o 12 1 1 145.79 205.90 9.41 o 14 1 1 71.18 36.01 6.96 o 16 1 1 21.26 27.29 4.86 o 18 1 1 13.70 40.98 3.09 o -17 2 1 86.19 40.81 3.10 o -15 2 1 446.96 568.81 16.98 o -13 2 1 185.46 190.55 7.20 o -11 2 1 978.91 882.04 18.49 o -9 2 1 1291.73 1337.70 46.77 o -7 2 1 10026.74 8009.41 113.18 o -5 2 1 8855.80 7500.18 146.97 o -3 2 1 657.56 733.09 23.77 o -1 2 1 3892.45 3517.51 69.78 o 1 2 1 2079.93 2228.80 112.73 o 3 2 1 3441.72 3702.47 72.68 o 5 2 1 3379.99 3678.31 608.63 o 7 2 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