#------------------------------------------------------------------------------ #$Date: 2008-02-09 21:50:48 +0200 (Sat, 09 Feb 2008) $ #$Revision: 106 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000537.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_4000537 _journal_name_full 'Chemistry of Materials' _journal_year 2005 ##; ## AIST, Tsukuba Central 4, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562, Japan ##; loop_ _publ_author_name ' Shin Mizukami ' ' Hirohiko Houjou ' ' Takeshi Sasaki ' ' Masatoshi Kanesato ' _chemical_formula_sum 'C52 H68 N4 O5 Zn2 ' _chemical_formula_moiety 'C52 H68 N4 O5 Zn2 ' _chemical_formula_weight 959.89 _chemical_melting_point ' not measured ' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' _cell_length_a 15.307(6) _cell_length_b 19.782(6) _cell_length_c 16.817(7) _cell_angle_alpha 90 _cell_angle_beta 99.73(4) _cell_angle_gamma 90 _cell_volume 5019.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 193.1 _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_meas ? ##; ## Higashi, T. (1999). Program for Absorption Correction. ## Rigaku Corporation, Tokyo, Japan. ##; _diffrn_measured_fraction_theta_max 0.9934 _diffrn_reflns_theta_full 27.41 _diffrn_measured_fraction_theta_full 0.9934 ##'w = 1/[0.0008Fo^2^ + 2.0000\s^2^(Fo) + 0.2000]/(4Fo^2^)' ## 'Larson (1970) Crystallographic Computing eq. 22' ##loop_ ## 'C' 'C' 0.003 0.002 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; ## 'H' 'H' 0.000 0.000 ##; ##International Tables for Crystallography ##(1992, Vol. C, Table 6.1.1.4) ##; ## 'N' 'N' 0.006 0.003 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; ## 'O' 'O' 0.011 0.006 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; ## 'Zn' 'Zn' 0.284 1.430 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; 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 Zn1 Zn -0.16982(3) -0.08365(2) -0.91413(2) 0.0316(1) Uani 1.00 1 d . . . Zn2 Zn -0.36950(3) -0.12177(2) -1.09342(3) 0.0388(1) Uani 1.00 1 d . . . O1 O -0.2136(2) -0.0369(1) -0.8307(1) 0.0404(8) Uani 1.00 1 d . . . O2 O -0.3589(2) -0.0995(1) -1.2013(2) 0.0435(8) Uani 1.00 1 d . . . O3 O -0.0459(2) -0.1056(1) -0.8937(1) 0.0468(9) Uani 1.00 1 d . . . O4 O -0.4767(2) -0.1585(1) -1.0689(2) 0.0424(8) Uani 1.00 1 d . . . C49 C -0.0820(4) -0.1760(3) -0.5520(5) 0.105(3) Uani 1.00 1 d . . . N1 N -0.2267(3) -0.1717(2) -0.8983(2) 0.050(1) Uani 1.00 1 d . . . N2 N -0.2742(2) -0.1919(2) -1.0801(2) 0.047(1) Uani 1.00 1 d . . . N3 N -0.1667(2) -0.0396(1) -1.0203(2) 0.0315(9) Uani 1.00 1 d . . . N4 N -0.3638(2) -0.0455(1) -1.0137(2) 0.0333(9) Uani 1.00 1 d . . . C1 C -0.2054(4) -0.2328(2) -0.9468(3) 0.075(2) Uani 1.00 1 d . . . C2 C -0.2687(4) -0.2459(2) -1.0177(3) 0.068(2) Uani 1.00 1 d . . . C3 C -0.2360(3) 0.0054(2) -1.0634(2) 0.039(1) Uani 1.00 1 d . . . C4 C -0.3116(3) 0.0165(2) -1.0176(3) 0.042(1) Uani 1.00 1 d . . . C5 C -0.2640(3) -0.1803(3) -0.8369(3) 0.059(2) Uani 1.00 1 d . . . C6 C -0.2818(3) -0.1319(3) -0.7775(3) 0.050(1) Uani 1.00 1 d . . . C7 C -0.2521(3) -0.0632(2) -0.7740(2) 0.044(1) Uani 1.00 1 d . . . C8 C -0.2662(4) -0.0225(3) -0.7078(3) 0.067(2) Uani 1.00 1 d . . . C9 C -0.3140(4) -0.0503(4) -0.6523(3) 0.090(2) Uani 1.00 1 d . . . C10 C -0.3446(4) -0.1166(4) -0.6576(4) 0.094(2) Uani 1.00 1 d . . . C11 C -0.3267(3) -0.1569(3) -0.7175(3) 0.079(2) Uani 1.00 1 d . . . C12 C -0.2356(5) 0.0487(3) -0.7012(3) 0.086(2) Uani 1.00 1 d . . . C13 C -0.1366(5) 0.0525(3) -0.6999(3) 0.091(2) Uani 1.00 1 d . . . C14 C -0.2833(5) 0.0925(3) -0.7702(3) 0.105(3) Uani 1.00 1 d . . . C15 C -0.2509(7) 0.0820(4) -0.6210(4) 0.165(4) Uani 1.00 1 d . . . C16 C -0.2209(3) -0.1957(2) -1.1318(3) 0.054(1) Uani 1.00 1 d . . . C17 C -0.2189(3) -0.1535(2) -1.2016(3) 0.044(1) Uani 1.00 1 d . . . C18 C -0.2893(3) -0.1097(2) -1.2354(2) 0.036(1) Uani 1.00 1 d . . . C19 C -0.2852(3) -0.0757(2) -1.3099(2) 0.043(1) Uani 1.00 1 d . . . C20 C -0.2090(4) -0.0838(3) -1.3426(3) 0.061(2) Uani 1.00 1 d . . . C21 C -0.1388(4) -0.1251(3) -1.3083(3) 0.068(2) Uani 1.00 1 d . . . C22 C -0.1443(3) -0.1605(3) -1.2399(3) 0.059(2) Uani 1.00 1 d . . . C23 C -0.3632(3) -0.0325(2) -1.3502(2) 0.054(1) Uani 1.00 1 d . . . C24 C -0.3763(3) 0.0284(2) -1.2971(3) 0.057(2) Uani 1.00 1 d . . . C25 C -0.3469(5) -0.0039(3) -1.4320(3) 0.104(3) Uani 1.00 1 d . . . C26 C -0.4473(4) -0.0746(3) -1.3664(3) 0.084(2) Uani 1.00 1 d . . . C27 C -0.0993(2) -0.0499(2) -1.0555(2) 0.032(1) Uani 1.00 1 d . . . C28 C -0.0208(2) -0.0891(2) -1.0280(2) 0.031(1) Uani 1.00 1 d . . . C29 C 0.0034(2) -0.1150(2) -0.9487(2) 0.034(1) Uani 1.00 1 d . . . C30 C 0.0853(3) -0.1511(2) -0.9280(3) 0.040(1) Uani 1.00 1 d . . . C31 C 0.1361(3) -0.1604(2) -0.9876(3) 0.049(1) Uani 1.00 1 d . . . C32 C 0.1126(3) -0.1346(2) -1.0653(3) 0.052(1) Uani 1.00 1 d . . . C33 C 0.0365(3) -0.0986(2) -1.0847(2) 0.044(1) Uani 1.00 1 d . . . C34 C 0.1131(3) -0.1780(3) -0.8416(3) 0.053(1) Uani 1.00 1 d . . . C35 C 0.0443(3) -0.2296(3) -0.8218(3) 0.077(2) Uani 1.00 1 d . . . C36 C 0.2035(3) -0.2134(3) -0.8309(3) 0.082(2) Uani 1.00 1 d . . . C37 C 0.1219(3) -0.1197(3) -0.7807(3) 0.070(2) Uani 1.00 1 d . . . C38 C -0.4086(2) -0.0504(2) -0.9548(2) 0.034(1) Uani 1.00 1 d . . . C39 C -0.4678(2) -0.1047(2) -0.9406(2) 0.032(1) Uani 1.00 1 d . . . C40 C -0.4988(2) -0.1561(2) -0.9974(2) 0.034(1) Uani 1.00 1 d . . . C41 C -0.5579(3) -0.2067(2) -0.9755(3) 0.040(1) Uani 1.00 1 d . . . C42 C -0.5787(3) -0.2037(2) -0.8993(3) 0.049(1) Uani 1.00 1 d . . . C43 C -0.5489(3) -0.1531(3) -0.8440(3) 0.052(1) Uani 1.00 1 d . . . C44 C -0.4945(3) -0.1035(2) -0.8645(2) 0.043(1) Uani 1.00 1 d . . . C45 C -0.5944(3) -0.2616(2) -1.0362(3) 0.051(1) Uani 1.00 1 d . . . C46 C -0.5188(3) -0.3029(2) -1.0630(3) 0.056(2) Uani 1.00 1 d . . . C47 C -0.6535(3) -0.3123(3) -0.9998(4) 0.075(2) Uani 1.00 1 d . . . C48 C -0.6512(3) -0.2294(3) -1.1097(3) 0.074(2) Uani 1.00 1 d . . . C50 C -0.0794(7) -0.1145(5) -0.580(1) 0.284(7) Uani 1.00 1 d . . . C51 C 0.006(1) -0.0906(6) -0.557(1) 0.35(1) Uani 1.00 1 d . . . C52 C 0.0574(7) -0.1544(7) -0.5648(7) 0.197(6) Uani 1.00 1 d . . . O5 O -0.0071(7) -0.1985(6) -0.569(1) 0.400(8) Uani 1.00 1 d . . . H1 H -0.2005(4) -0.2715(2) -0.9128(3) 0.085(2) Uiso 1.00 1 c . . . H2 H -0.1503(4) -0.2246(2) -0.9638(3) 0.085(2) Uiso 1.00 1 c . . . H3 H -0.2557(4) -0.2877(2) -1.0408(3) 0.080(2) Uiso 1.00 1 c . . . H4 H -0.3250(4) -0.2485(2) -1.0013(3) 0.080(2) Uiso 1.00 1 c . . . H5 H -0.2595(3) -0.0145(2) -1.1139(2) 0.047(2) Uiso 1.00 1 c . . . H6 H -0.2098(3) 0.0477(2) -1.0721(2) 0.047(2) Uiso 1.00 1 c . . . H7 H -0.2874(3) 0.0304(2) -0.9643(3) 0.049(2) Uiso 1.00 1 c . . . H8 H -0.3496(3) 0.0509(2) -1.0433(3) 0.050(2) Uiso 1.00 1 c . . . H9 H -0.2826(3) -0.2253(3) -0.8292(3) 0.069(2) Uiso 1.00 1 c . . . H10 H -0.3258(4) -0.0229(4) -0.6090(3) 0.114(3) Uiso 1.00 1 c . . . H11 H -0.3786(4) -0.1331(4) -0.6194(4) 0.117(3) Uiso 1.00 1 c . . . H12 H -0.3448(3) -0.2029(3) -0.7193(3) 0.095(2) Uiso 1.00 1 c . . . H13 H -0.1236(5) 0.0337(3) -0.7486(3) 0.107(3) Uiso 1.00 1 c . . . H14 H -0.1070(5) 0.0273(3) -0.6553(3) 0.107(3) Uiso 1.00 1 c . . . H15 H -0.1172(5) 0.0981(3) -0.6954(3) 0.107(3) Uiso 1.00 1 c . . . H16 H -0.2628(5) 0.1379(3) -0.7655(3) 0.131(3) Uiso 1.00 1 c . . . H17 H -0.3447(5) 0.0914(3) -0.7674(3) 0.131(3) Uiso 1.00 1 c . . . H18 H -0.2740(5) 0.0745(3) -0.8205(3) 0.131(3) Uiso 1.00 1 c . . . H19 H -0.2304(7) 0.1274(4) -0.6178(4) 0.207(5) Uiso 1.00 1 c . . . H20 H -0.2204(7) 0.0571(4) -0.5764(4) 0.207(5) Uiso 1.00 1 c . . . H21 H -0.3127(7) 0.0813(4) -0.6198(4) 0.207(5) Uiso 1.00 1 c . . . H22 H -0.1776(3) -0.2305(2) -1.1224(3) 0.064(2) Uiso 1.00 1 c . . . H23 H -0.2043(4) -0.0600(3) -1.3908(3) 0.078(2) Uiso 1.00 1 c . . . H24 H -0.0876(4) -0.1287(3) -1.3330(3) 0.087(2) Uiso 1.00 1 c . . . H25 H -0.0973(3) -0.1897(3) -1.2172(3) 0.072(2) Uiso 1.00 1 c . . . H26 H -0.3244(3) 0.0556(2) -1.2895(3) 0.068(2) Uiso 1.00 1 c . . . H27 H -0.3875(3) 0.0131(2) -1.2462(3) 0.068(2) Uiso 1.00 1 c . . . H28 H -0.4252(3) 0.0544(2) -1.3228(3) 0.068(2) Uiso 1.00 1 c . . . H29 H -0.3386(5) -0.0400(3) -1.4672(3) 0.127(3) Uiso 1.00 1 c . . . H30 H -0.2952(5) 0.0236(3) -1.4231(3) 0.127(3) Uiso 1.00 1 c . . . H31 H -0.3963(5) 0.0226(3) -1.4557(3) 0.127(3) Uiso 1.00 1 c . . . H32 H -0.4951(4) -0.0473(3) -1.3916(3) 0.096(2) Uiso 1.00 1 c . . . H33 H -0.4600(4) -0.0913(3) -1.3166(3) 0.096(2) Uiso 1.00 1 c . . . H34 H -0.4394(4) -0.1115(3) -1.4006(3) 0.096(2) Uiso 1.00 1 c . . . H35 H -0.1018(2) -0.0287(2) -1.1066(2) 0.039(1) Uiso 1.00 1 c . . . H36 H 0.1894(3) -0.1857(2) -0.9746(3) 0.059(2) Uiso 1.00 1 c . . . H37 H 0.1497(3) -0.1420(2) -1.1044(3) 0.064(2) Uiso 1.00 1 c . . . H38 H 0.0212(3) -0.0795(2) -1.1371(2) 0.053(2) Uiso 1.00 1 c . . . H39 H -0.0126(3) -0.2093(3) -0.8264(3) 0.094(2) Uiso 1.00 1 c . . . H40 H 0.0617(3) -0.2464(3) -0.7685(3) 0.094(2) Uiso 1.00 1 c . . . H41 H 0.0419(3) -0.2659(3) -0.8592(3) 0.094(2) Uiso 1.00 1 c . . . H42 H 0.1989(3) -0.2497(3) -0.8683(3) 0.098(3) Uiso 1.00 1 c . . . H43 H 0.2191(3) -0.2305(3) -0.7776(3) 0.098(3) Uiso 1.00 1 c . . . H44 H 0.2478(3) -0.1827(3) -0.8417(3) 0.098(3) Uiso 1.00 1 c . . . H45 H 0.1665(3) -0.0895(3) -0.7921(3) 0.083(2) Uiso 1.00 1 c . . . H46 H 0.1378(3) -0.1366(3) -0.7273(3) 0.083(2) Uiso 1.00 1 c . . . H47 H 0.0670(3) -0.0964(3) -0.7855(3) 0.083(2) Uiso 1.00 1 c . . . H48 H -0.4020(2) -0.0143(2) -0.9171(2) 0.040(1) Uiso 1.00 1 c . . . H49 H -0.6151(3) -0.2384(2) -0.8834(3) 0.061(2) Uiso 1.00 1 c . . . H50 H -0.5664(3) -0.1529(3) -0.7925(3) 0.065(2) Uiso 1.00 1 c . . . H51 H -0.4747(3) -0.0683(2) -0.8275(2) 0.052(2) Uiso 1.00 1 c . . . H52 H -0.5433(3) -0.3357(2) -1.1017(3) 0.068(2) Uiso 1.00 1 c . . . H53 H -0.4855(3) -0.3249(2) -1.0176(3) 0.068(2) Uiso 1.00 1 c . . . H54 H -0.4812(3) -0.2733(2) -1.0863(3) 0.068(2) Uiso 1.00 1 c . . . H55 H -0.7013(3) -0.2890(3) -0.9828(4) 0.092(2) Uiso 1.00 1 c . . . H56 H -0.6191(3) -0.3342(3) -0.9549(4) 0.092(2) Uiso 1.00 1 c . . . H57 H -0.6761(3) -0.3451(3) -1.0393(4) 0.092(2) Uiso 1.00 1 c . . . H58 H -0.6164(3) -0.1976(3) -1.1329(3) 0.084(2) Uiso 1.00 1 c . . . H59 H -0.7003(3) -0.2070(3) -1.0937(3) 0.084(2) Uiso 1.00 1 c . . . H60 H -0.6719(3) -0.2633(3) -1.1482(3) 0.084(2) Uiso 1.00 1 c . . . H61 H -0.1206(7) -0.0862(5) -0.559(1) 0.32(1) Uiso 1.00 1 c . . . H62 H -0.0939(7) -0.1161(5) -0.637(1) 0.32(1) Uiso 1.00 1 c . . . H63 H 0.015(1) -0.0736(6) -0.503(1) 0.41(1) Uiso 1.00 1 c . . . H64 H 0.021(1) -0.0568(6) -0.592(1) 0.41(1) Uiso 1.00 1 c . . . H65 H 0.1034(7) -0.1596(7) -0.5196(7) 0.249(7) Uiso 1.00 1 c . . . H66 H 0.0820(7) -0.1556(7) -0.6130(7) 0.249(7) Uiso 1.00 1 c . . . H67 H -0.1304(4) -0.2024(3) -0.5779(5) 0.122(3) Uiso 1.00 1 c . . . H68 H -0.0834(4) -0.1738(3) -0.4958(5) 0.122(3) Uiso 1.00 1 c . . .