#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100188.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_7100188 _journal_name_full 'Chemical Communications' _journal_year 2005 _publ_section_title ; Homologous, Long-chain Alkyl Dendrons Form Homologous Thin Films on Silver Oxide Surfaces. ; loop_ _publ_author_name 'Richard Gandour' 'B. Scott Day' 'Brett L. Kite' 'Melinda K. McPherson' 'John R. Morris' 'C. Slebodnik' 'Andre A. Williams' _chemical_formula_moiety 'C24 H43 N O7' _chemical_formula_sum 'C24 H43 N O7' _chemical_formula_weight 457.59 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.4497(8) _cell_length_b 15.755(2) _cell_length_c 29.520(4) _cell_angle_alpha 93.557(11) _cell_angle_beta 91.632(11) _cell_angle_gamma 91.894(12) _cell_volume 2527.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.203 _diffrn_ambient_temperature 100(2) _diffrn_source_voltage 50 _diffrn_source_current 40 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 0.9402(5) -0.22753(18) 0.18696(10) 0.0295(7) Uani 1 1 d . . . O2 O 0.6199(6) -0.31127(18) 0.20437(11) 0.0348(8) Uani 1 1 d . . . H2C H 0.7297 -0.3462 0.2090 0.052 Uiso 1 1 calc R . . O3 O -0.0527(5) -0.08821(18) 0.03149(9) 0.0293(7) Uani 1 1 d . . . O4 O 0.1958(6) -0.18031(19) -0.00359(10) 0.0337(8) Uani 1 1 d . . . H4A H 0.0900 -0.1783 -0.0247 0.050 Uiso 1 1 calc R . . O5 O 0.1050(6) 0.16500(18) 0.07480(10) 0.0307(7) Uani 1 1 d . . . O6 O 0.3519(5) 0.07355(17) 0.03878(9) 0.0281(7) Uani 1 1 d . . . H6C H 0.2492 0.0779 0.0173 0.042 Uiso 1 1 calc R . . O7 O 0.6665(5) 0.05544(18) 0.22407(9) 0.0271(7) Uani 1 1 d . . . O8 O 0.4314(6) 0.66534(17) 0.07165(9) 0.0294(7) Uani 1 1 d . . . O9 O 0.1575(5) 0.57057(17) 0.03766(9) 0.0273(7) Uani 1 1 d . . . H9C H 0.2505 0.5745 0.0156 0.041 Uiso 1 1 calc R . . O10 O 0.5692(5) 0.41664(18) 0.03401(9) 0.0294(7) Uani 1 1 d . . . O11 O 0.2972(6) 0.32064(19) 0.00055(10) 0.0339(8) Uani 1 1 d . . . H11A H 0.3952 0.3223 -0.0209 0.051 Uiso 1 1 calc R . . O12 O -0.3742(6) 0.26840(18) 0.19147(10) 0.0313(7) Uani 1 1 d . . . O13 O -0.0504(6) 0.19106(18) 0.20917(12) 0.0376(8) Uani 1 1 d . . . H13C H -0.1589 0.1530 0.2126 0.056 Uiso 1 1 calc R . . O14 O -0.0976(5) 0.55937(17) 0.22399(9) 0.0268(7) Uani 1 1 d . . . N1 N 0.3342(6) -0.0029(2) 0.18464(10) 0.0217(8) Uani 1 1 d . . . H1A H 0.1737 -0.0110 0.1850 0.026 Uiso 1 1 calc R . . N2 N 0.2287(6) 0.5059(2) 0.18680(10) 0.0210(7) Uani 1 1 d . . . H2D H 0.3896 0.5024 0.1878 0.025 Uiso 1 1 calc R . . C1 C 0.4571(7) -0.0339(2) 0.14284(13) 0.0232(9) Uani 1 1 d . . . C2 C 0.6389(7) -0.1026(2) 0.15422(14) 0.0226(9) Uani 1 1 d . . . H2A H 0.7219 -0.1211 0.1261 0.027 Uiso 1 1 calc R . . H2B H 0.7663 -0.0766 0.1758 0.027 Uiso 1 1 calc R . . C3 C 0.5273(8) -0.1812(2) 0.17458(14) 0.0249(9) Uani 1 1 d . . . H3A H 0.4313 -0.1633 0.2013 0.030 Uiso 1 1 calc R . . H3B H 0.4137 -0.2117 0.1519 0.030 Uiso 1 1 calc R . . C4 C 0.7222(8) -0.2400(3) 0.18877(13) 0.0248(9) Uani 1 1 d . . . C5 C 0.2498(8) -0.0712(3) 0.11066(13) 0.0236(9) Uani 1 1 d . . . H5A H 0.1468 -0.1109 0.1274 0.028 Uiso 1 1 calc R . . H5B H 0.1452 -0.0243 0.1020 0.028 Uiso 1 1 calc R . . C6 C 0.3338(7) -0.1183(3) 0.06750(13) 0.0240(9) Uani 1 1 d . . . H6A H 0.4790 -0.0875 0.0563 0.029 Uiso 1 1 calc R . . H6B H 0.3849 -0.1757 0.0748 0.029 Uiso 1 1 calc R . . C7 C 0.1398(9) -0.1271(3) 0.03064(14) 0.0265(10) Uani 1 1 d . . . C8 C 0.6006(8) 0.0399(2) 0.12194(14) 0.0249(9) Uani 1 1 d . . . H8A H 0.7465 0.0555 0.1418 0.030 Uiso 1 1 calc R . . H8B H 0.6608 0.0184 0.0922 0.030 Uiso 1 1 calc R . . C9 C 0.4599(8) 0.1207(3) 0.11481(14) 0.0291(10) Uani 1 1 d . . . H9A H 0.3660 0.1337 0.1425 0.035 Uiso 1 1 calc R . . H9B H 0.5823 0.1680 0.1126 0.035 Uiso 1 1 calc R . . C10 C 0.2861(8) 0.1214(2) 0.07493(13) 0.0241(9) Uani 1 1 d . . . C11 C 0.4440(8) 0.0365(2) 0.22207(14) 0.0240(9) Uani 1 1 d . . . C12 C 0.2829(8) 0.0525(3) 0.26220(14) 0.0273(10) Uani 1 1 d . . . H12A H 0.2950 0.0044 0.2821 0.033 Uiso 1 1 calc R . . H12B H 0.1099 0.0543 0.2512 0.033 Uiso 1 1 calc R . . C13 C 0.3513(8) 0.1348(3) 0.28979(14) 0.0291(10) Uani 1 1 d . . . H13A H 0.3268 0.1833 0.2706 0.035 Uiso 1 1 calc R . . H13B H 0.5275 0.1349 0.2989 0.035 Uiso 1 1 calc R . . C14 C 0.1994(8) 0.1468(3) 0.33214(14) 0.0308(10) Uani 1 1 d . . . H14A H 0.2163 0.0966 0.3504 0.037 Uiso 1 1 calc R . . H14B H 0.0241 0.1499 0.3229 0.037 Uiso 1 1 calc R . . C15 C 0.2766(9) 0.2270(3) 0.36159(13) 0.0310(10) Uani 1 1 d . . . H15A H 0.4557 0.2264 0.3681 0.037 Uiso 1 1 calc R . . H15B H 0.2449 0.2773 0.3441 0.037 Uiso 1 1 calc R . . C16 C 0.1461(9) 0.2370(3) 0.40635(15) 0.0341(11) Uani 1 1 d . . . H16A H 0.1703 0.1857 0.4234 0.041 Uiso 1 1 calc R . . H16B H -0.0323 0.2413 0.4000 0.041 Uiso 1 1 calc R . . C17 C 0.2395(9) 0.3156(3) 0.43570(14) 0.0318(10) Uani 1 1 d . . . H17A H 0.4195 0.3124 0.4403 0.038 Uiso 1 1 calc R . . H17B H 0.2083 0.3668 0.4189 0.038 Uiso 1 1 calc R . . C18 C 0.1246(9) 0.3268(3) 0.48200(14) 0.0315(11) Uani 1 1 d . . . H18A H 0.1500 0.2751 0.4987 0.038 Uiso 1 1 calc R . . H18B H -0.0546 0.3331 0.4777 0.038 Uiso 1 1 calc R . . C19 C 0.2327(9) 0.4041(3) 0.51033(14) 0.0317(11) Uani 1 1 d . . . H19A H 0.4123 0.3978 0.5138 0.038 Uiso 1 1 calc R . . H19B H 0.2062 0.4554 0.4933 0.038 Uiso 1 1 calc R . . C20 C 0.1286(9) 0.4187(3) 0.55717(14) 0.0320(11) Uani 1 1 d . . . H20A H 0.1506 0.3672 0.5742 0.038 Uiso 1 1 calc R . . H20B H -0.0499 0.4277 0.5540 0.038 Uiso 1 1 calc R . . C21 C 0.2509(9) 0.4948(3) 0.58390(14) 0.0317(11) Uani 1 1 d . . . H21A H 0.2296 0.5457 0.5663 0.038 Uiso 1 1 calc R . . H21B H 0.4293 0.4853 0.5865 0.038 Uiso 1 1 calc R . . C22 C 0.1563(9) 0.5139(3) 0.63142(14) 0.0302(10) Uani 1 1 d . . . H22A H -0.0221 0.5237 0.6292 0.036 Uiso 1 1 calc R . . H22B H 0.1800 0.4639 0.6496 0.036 Uiso 1 1 calc R . . C23 C 0.2857(10) 0.5911(3) 0.65555(14) 0.0370(12) Uani 1 1 d . . . H23A H 0.2641 0.6404 0.6368 0.044 Uiso 1 1 calc R . . H23B H 0.4637 0.5807 0.6577 0.044 Uiso 1 1 calc R . . C24 C 0.1976(11) 0.6143(3) 0.70294(15) 0.0467(14) Uani 1 1 d . . . H24A H 0.2904 0.6649 0.7159 0.070 Uiso 1 1 calc R . . H24B H 0.2233 0.5668 0.7222 0.070 Uiso 1 1 calc R . . H24C H 0.0224 0.6263 0.7013 0.070 Uiso 1 1 calc R . . C25 C 0.0959(7) 0.4692(2) 0.14522(13) 0.0214(9) Uani 1 1 d . . . C26 C -0.0538(8) 0.5381(2) 0.12226(13) 0.0246(9) Uani 1 1 d . . . H26A H -0.1227 0.5130 0.0929 0.030 Uiso 1 1 calc R . . H26B H -0.1937 0.5525 0.1416 0.030 Uiso 1 1 calc R . . C27 C 0.0877(8) 0.6206(2) 0.11356(14) 0.0277(10) Uani 1 1 d . . . H27A H -0.0327 0.6658 0.1108 0.033 Uiso 1 1 calc R . . H27B H 0.1939 0.6367 0.1407 0.033 Uiso 1 1 calc R . . C28 C 0.2459(8) 0.6203(2) 0.07269(13) 0.0253(10) Uani 1 1 d . . . C29 C 0.2957(7) 0.4337(2) 0.11380(13) 0.0210(9) Uani 1 1 d . . . H29A H 0.3989 0.4818 0.1042 0.025 Uiso 1 1 calc R . . H29B H 0.4027 0.3972 0.1313 0.025 Uiso 1 1 calc R . . C30 C 0.1946(8) 0.3822(3) 0.07177(13) 0.0244(9) Uani 1 1 d . . . H30A H 0.1455 0.3244 0.0803 0.029 Uiso 1 1 calc R . . H30B H 0.0455 0.4093 0.0603 0.029 Uiso 1 1 calc R . . C31 C 0.3755(8) 0.3749(3) 0.03431(13) 0.0227(9) Uani 1 1 d . . . C32 C -0.0817(7) 0.3978(2) 0.15783(13) 0.0219(9) Uani 1 1 d . . . H32A H -0.2021 0.4225 0.1789 0.026 Uiso 1 1 calc R . . H32B H -0.1737 0.3757 0.1299 0.026 Uiso 1 1 calc R . . C33 C 0.0337(8) 0.3236(2) 0.17962(15) 0.0267(10) Uani 1 1 d . . . H33A H 0.1439 0.2951 0.1578 0.032 Uiso 1 1 calc R . . H33B H 0.1346 0.3452 0.2066 0.032 Uiso 1 1 calc R . . C34 C -0.1558(9) 0.2599(3) 0.19382(14) 0.0272(10) Uani 1 1 d . . . C35 C 0.1244(8) 0.5444(2) 0.22340(13) 0.0218(9) Uani 1 1 d . . . C36 C 0.2927(8) 0.5645(3) 0.26506(13) 0.0252(9) Uani 1 1 d . . . H36A H 0.4643 0.5710 0.2553 0.030 Uiso 1 1 calc R . . H36B H 0.2840 0.5163 0.2850 0.030 Uiso 1 1 calc R . . C37 C 0.2231(8) 0.6464(2) 0.29220(13) 0.0238(9) Uani 1 1 d . . . H37A H 0.2520 0.6956 0.2736 0.029 Uiso 1 1 calc R . . H37B H 0.0458 0.6429 0.2986 0.029 Uiso 1 1 calc R . . C38 C 0.3692(8) 0.6608(3) 0.33672(14) 0.0288(10) Uani 1 1 d . . . H38A H 0.5443 0.6720 0.3303 0.035 Uiso 1 1 calc R . . H38B H 0.3578 0.6087 0.3538 0.035 Uiso 1 1 calc R . . C39 C 0.2747(8) 0.7356(3) 0.36570(13) 0.0275(10) Uani 1 1 d . . . H39A H 0.0962 0.7259 0.3695 0.033 Uiso 1 1 calc R . . H39B H 0.2968 0.7878 0.3490 0.033 Uiso 1 1 calc R . . C40 C 0.3985(8) 0.7512(3) 0.41292(14) 0.0304(10) Uani 1 1 d . . . H40A H 0.5750 0.7656 0.4096 0.037 Uiso 1 1 calc R . . H40B H 0.3856 0.6984 0.4294 0.037 Uiso 1 1 calc R . . C41 C 0.2794(9) 0.8237(3) 0.44067(13) 0.0296(10) Uani 1 1 d . . . H41A H 0.2954 0.8763 0.4241 0.035 Uiso 1 1 calc R . . H41B H 0.1019 0.8096 0.4428 0.035 Uiso 1 1 calc R . . C42 C 0.3890(8) 0.8416(3) 0.48860(13) 0.0294(10) Uani 1 1 d . . . H42A H 0.5650 0.8583 0.4868 0.035 Uiso 1 1 calc R . . H42B H 0.3775 0.7890 0.5052 0.035 Uiso 1 1 calc R . . C43 C 0.2569(8) 0.9124(3) 0.51491(13) 0.0281(10) Uani 1 1 d . . . H43A H 0.2686 0.9646 0.4979 0.034 Uiso 1 1 calc R . . H43B H 0.0808 0.8955 0.5161 0.034 Uiso 1 1 calc R . . C44 C 0.3562(8) 0.9334(3) 0.56313(13) 0.0292(10) Uani 1 1 d . . . H44A H 0.3467 0.8813 0.5802 0.035 Uiso 1 1 calc R . . H44B H 0.5312 0.9518 0.5622 0.035 Uiso 1 1 calc R . . C45 C 0.2158(8) 1.0027(3) 0.58791(13) 0.0279(10) Uani 1 1 d . . . H45A H 0.0409 0.9839 0.5884 0.033 Uiso 1 1 calc R . . H45B H 0.2248 1.0542 0.5703 0.033 Uiso 1 1 calc R . . C46 C 0.3056(8) 1.0271(3) 0.63647(13) 0.0275(10) Uani 1 1 d . . . H46A H 0.2935 0.9764 0.6545 0.033 Uiso 1 1 calc R . . H46B H 0.4807 1.0459 0.6363 0.033 Uiso 1 1 calc R . . C47 C 0.1595(9) 1.0976(3) 0.65890(14) 0.0349(11) Uani 1 1 d . . . H47A H 0.1684 1.1474 0.6401 0.042 Uiso 1 1 calc R . . H47B H -0.0148 1.0779 0.6592 0.042 Uiso 1 1 calc R . . C48 C 0.2434(10) 1.1260(3) 0.70701(15) 0.0402(12) Uani 1 1 d . . . H48A H 0.1396 1.1715 0.7187 0.060 Uiso 1 1 calc R . . H48B H 0.4146 1.1472 0.7071 0.060 Uiso 1 1 calc R . . H48C H 0.2304 1.0777 0.7263 0.060 Uiso 1 1 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 0.0230(17) 0.0301(17) 0.0359(18) 0.0047(13) 0.0046(14) 0.0013(13) O2 0.0341(18) 0.0238(16) 0.048(2) 0.0137(14) 0.0077(16) 0.0036(14) O3 0.0304(17) 0.0347(17) 0.0229(16) 0.0000(13) 0.0007(13) 0.0064(15) O4 0.044(2) 0.0283(16) 0.0274(16) -0.0085(13) -0.0030(15) 0.0072(15) O5 0.0368(18) 0.0276(16) 0.0275(16) -0.0015(12) -0.0028(14) 0.0073(15) O6 0.0391(19) 0.0267(16) 0.0188(15) 0.0027(12) 0.0002(13) 0.0056(14) O7 0.0285(17) 0.0252(15) 0.0276(16) 0.0046(12) 0.0000(13) -0.0031(13) O8 0.0391(18) 0.0239(16) 0.0251(16) 0.0008(12) 0.0072(14) -0.0068(14) O9 0.0387(18) 0.0259(16) 0.0175(14) 0.0003(12) 0.0067(13) 0.0003(14) O10 0.0330(18) 0.0303(16) 0.0240(16) -0.0020(12) 0.0024(13) -0.0052(14) O11 0.0433(19) 0.0324(17) 0.0247(16) -0.0084(13) 0.0078(14) -0.0078(15) O12 0.0277(18) 0.0288(17) 0.0377(18) 0.0057(13) 0.0025(14) -0.0018(14) O13 0.0329(18) 0.0252(17) 0.056(2) 0.0187(15) -0.0024(16) -0.0028(14) O14 0.0343(18) 0.0228(15) 0.0246(15) 0.0066(12) 0.0065(13) 0.0061(13) N1 0.0220(18) 0.0243(18) 0.0191(17) 0.0025(14) 0.0021(15) -0.0012(15) N2 0.0216(18) 0.0240(18) 0.0175(17) 0.0008(13) 0.0054(14) 0.0001(15) C1 0.024(2) 0.022(2) 0.024(2) 0.0014(17) 0.0027(18) 0.0027(18) C2 0.021(2) 0.019(2) 0.028(2) 0.0061(17) 0.0058(18) 0.0036(17) C3 0.027(2) 0.023(2) 0.025(2) 0.0073(17) 0.0022(19) -0.0006(18) C4 0.031(3) 0.024(2) 0.020(2) 0.0033(17) 0.0057(18) 0.0030(19) C5 0.026(2) 0.021(2) 0.024(2) 0.0064(16) 0.0024(18) -0.0026(18) C6 0.022(2) 0.023(2) 0.027(2) 0.0033(17) 0.0028(18) 0.0013(18) C7 0.036(3) 0.019(2) 0.025(2) 0.0043(17) 0.008(2) -0.003(2) C8 0.031(2) 0.019(2) 0.025(2) 0.0052(16) 0.0013(19) -0.0031(18) C9 0.040(3) 0.023(2) 0.025(2) 0.0054(17) 0.000(2) 0.000(2) C10 0.032(2) 0.018(2) 0.022(2) 0.0021(16) 0.0047(19) -0.0026(19) C11 0.030(2) 0.020(2) 0.023(2) 0.0081(17) -0.0009(19) 0.0021(19) C12 0.030(2) 0.026(2) 0.026(2) 0.0036(17) 0.0038(19) -0.0034(19) C13 0.036(3) 0.027(2) 0.025(2) 0.0042(18) 0.001(2) -0.001(2) C14 0.034(3) 0.028(2) 0.029(2) -0.0001(18) 0.003(2) -0.002(2) C15 0.043(3) 0.030(2) 0.020(2) 0.0011(18) 0.001(2) -0.004(2) C16 0.042(3) 0.031(2) 0.028(2) 0.0018(19) 0.002(2) 0.003(2) C17 0.041(3) 0.030(2) 0.025(2) 0.0019(18) 0.006(2) 0.003(2) C18 0.039(3) 0.031(2) 0.026(2) 0.0049(18) 0.006(2) 0.003(2) C19 0.041(3) 0.031(2) 0.024(2) 0.0044(18) 0.001(2) 0.003(2) C20 0.040(3) 0.031(2) 0.026(2) 0.0072(18) 0.006(2) 0.000(2) C21 0.045(3) 0.027(2) 0.024(2) 0.0072(18) 0.004(2) 0.002(2) C22 0.042(3) 0.023(2) 0.026(2) 0.0061(18) 0.004(2) -0.001(2) C23 0.055(3) 0.033(3) 0.023(2) 0.0045(19) 0.007(2) 0.000(2) C24 0.077(4) 0.038(3) 0.025(2) 0.003(2) 0.009(3) -0.005(3) C25 0.024(2) 0.020(2) 0.020(2) -0.0002(16) 0.0011(17) -0.0001(17) C26 0.032(2) 0.022(2) 0.020(2) 0.0030(16) 0.0018(19) 0.0058(19) C27 0.041(3) 0.017(2) 0.025(2) -0.0006(17) 0.004(2) 0.0031(19) C28 0.038(3) 0.020(2) 0.019(2) 0.0019(16) 0.0031(19) 0.006(2) C29 0.022(2) 0.022(2) 0.020(2) 0.0044(16) 0.0039(17) 0.0034(17) C30 0.026(2) 0.023(2) 0.024(2) -0.0021(17) 0.0047(18) 0.0022(18) C31 0.031(2) 0.022(2) 0.015(2) 0.0000(16) -0.0011(18) 0.0075(19) C32 0.025(2) 0.019(2) 0.022(2) 0.0010(16) 0.0055(18) 0.0025(17) C33 0.027(2) 0.020(2) 0.033(2) 0.0045(17) 0.001(2) -0.0002(18) C34 0.036(3) 0.021(2) 0.025(2) 0.0023(17) 0.003(2) -0.001(2) C35 0.028(2) 0.020(2) 0.018(2) 0.0051(16) 0.0037(18) 0.0037(18) C36 0.030(2) 0.025(2) 0.020(2) 0.0017(17) -0.0011(18) 0.0016(19) C37 0.027(2) 0.023(2) 0.023(2) 0.0007(17) 0.0030(18) 0.0054(18) C38 0.033(3) 0.030(2) 0.023(2) 0.0006(18) 0.0000(19) -0.002(2) C39 0.039(3) 0.026(2) 0.018(2) 0.0012(17) 0.0014(19) -0.001(2) C40 0.038(3) 0.029(2) 0.024(2) -0.0036(18) -0.002(2) -0.003(2) C41 0.040(3) 0.028(2) 0.020(2) 0.0011(18) 0.002(2) -0.001(2) C42 0.037(3) 0.031(2) 0.020(2) -0.0005(18) 0.0046(19) 0.000(2) C43 0.038(3) 0.027(2) 0.019(2) -0.0001(17) 0.0009(19) 0.004(2) C44 0.041(3) 0.028(2) 0.019(2) 0.0002(17) -0.001(2) 0.001(2) C45 0.035(3) 0.027(2) 0.023(2) 0.0027(18) 0.0003(19) 0.002(2) C46 0.036(3) 0.026(2) 0.020(2) 0.0033(17) -0.0013(19) 0.003(2) C47 0.051(3) 0.032(2) 0.023(2) 0.0048(18) 0.002(2) 0.004(2) C48 0.060(3) 0.034(3) 0.026(2) -0.0020(19) -0.002(2) 0.001(2) 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 C4 1.201(5) . ? O2 C4 1.349(5) . ? O3 C7 1.232(5) . ? O4 C7 1.321(5) . ? O5 C10 1.221(5) . ? O6 C10 1.333(5) . ? O7 C11 1.238(5) . ? O8 C28 1.218(5) . ? O9 C28 1.327(5) . ? O10 C31 1.226(5) . ? O11 C31 1.324(5) . ? O12 C34 1.203(5) . ? O13 C34 1.341(5) . ? O14 C35 1.240(5) . ? N1 C11 1.348(5) . ? N1 C1 1.484(5) . ? N2 C35 1.355(5) . ? N2 C25 1.482(5) . ? C1 C5 1.533(5) . ? C1 C2 1.538(5) . ? C1 C8 1.549(5) . ? C2 C3 1.525(5) . ? C3 C4 1.501(6) . ? C5 C6 1.524(5) . ? C6 C7 1.492(6) . ? C8 C9 1.531(5) . ? C9 C10 1.491(6) . ? C11 C12 1.508(6) . ? C12 C13 1.518(6) . ? C13 C14 1.524(6) . ? C14 C15 1.529(6) . ? C15 C16 1.520(6) . ? C16 C17 1.531(6) . ? C17 C18 1.522(6) . ? C18 C19 1.525(6) . ? C19 C20 1.517(6) . ? C20 C21 1.518(6) . ? C21 C22 1.525(6) . ? C22 C23 1.514(6) . ? C23 C24 1.519(6) . ? C25 C32 1.530(5) . ? C25 C29 1.547(5) . ? C25 C26 1.556(5) . ? C26 C27 1.528(6) . ? C27 C28 1.502(6) . ? C29 C30 1.519(5) . ? C30 C31 1.504(6) . ? C32 C33 1.515(5) . ? C33 C34 1.503(6) . ? C35 C36 1.524(5) . ? C36 C37 1.539(5) . ? C37 C38 1.518(6) . ? C38 C39 1.525(6) . ? C39 C40 1.534(5) . ? C40 C41 1.537(6) . ? C41 C42 1.526(6) . ? C42 C43 1.531(6) . ? C43 C44 1.521(5) . ? C44 C45 1.517(6) . ? C45 C46 1.524(5) . ? C46 C47 1.517(6) . ? C47 C48 1.516(6) . ? _cod_database_code 7100188 _journal_paper_doi 10.1039/b506710c