# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1133 data_abb77 _audit_creation_date 98-08-12 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical C83_H94_Cl6_Cu4_O8_S4 #ActaC _chemical_formula_moiety ; [Cu4(C40H44O4S4)2.2CH2Cl2].CH2Cl2 ; _chemical_formula_structural ? #ActaC _chemical_formula_sum C83_H94_Cl6_Cu4_O8_S8 #ActaC _chemical_formula_weight 1943.09 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Bruker_SMART software' #ActaC _computing_cell_refinement 'Bruker_SMART software' #ActaC _computing_data_reduction 'Bruker_SAINT software' #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 16.8765(11) #ActaC _cell_length_b 28.8722(19) #ActaC _cell_length_c 39.128(3) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 95.7700(10) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 18969(2) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8192 #ActaC _cell_measurement_theta_min 0 #ActaC _cell_measurement_theta_max 29 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/c_1 #ActaC _symmetry_space_group_name_Hall -p_2ybc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour dark #ActaC _exptl_crystal_size_max 0.57 #ActaC _exptl_crystal_size_mid 0.17 #ActaC _exptl_crystal_size_min 0.08 #ActaC _exptl_crystal_density_diffrn 1.361 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 8016 #ActaC _exptl_absorpt_process_details 'Bruker SADABS' _exptl_absorpt_coefficient_mu 1.28 #ActaC _exptl_absorpt_correction_type 'multiscan' #ActaC _exptl_absorpt_correction_T_min 0.33 #ActaC _exptl_absorpt_correction_T_max 0.89 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'CCD Detector' #ActaC _diffrn_measurement_device ? #ActaC _diffrn_measurement_method 'omega scan' #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number .335020+05 #ActaC _diffrn_reflns_av_R_equivalents 0.0481 #ActaC _diffrn_reflns_av_sigmaI/netI .298 #ActaC _diffrn_reflns_limit_h_min -20 #ActaC _diffrn_reflns_limit_h_max 20 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 34 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 46 #ActaC _diffrn_reflns_theta_min .88 #ActaC _diffrn_reflns_theta_max 25.06 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_scat _dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 664 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 752 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cl ? 0 48 .132 .159 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cu ? 0 32 .263 1.266 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 64 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? 0 64 .11 .124 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Cu11 .75454(6) .75304(4) .67210(3) .0399(7) Uani ? ? Cu12 .74837(6) .68399(4) .61562(3) .0416(7) Uani ? ? Cu13 .75737(6) .75514(4) .55931(3) .0399(7) Uani ? ? Cu14 .75636(6) .82511(4) .61500(3) .0426(7) Uani ? ? Cu21 .15304(6) .24489(4) .09054(3) .0433(7) Uani ? ? Cu22 .33308(7) .23548(4) .10190(3) .0439(7) Uani ? ? Cu23 .32024(7) .23342(4) .17730(3) .0458(8) Uani ? ? Cu24 .14041(6) .24697(4) .16614(3) .0430(7) Uani ? ? O111 .8377(3) .71805(18) .65078(13) .037(4) Uani ? ? C111 .8855(4) .6911(3) .6717(2) .036(6) Uani ? ? C112 .9069(5) .6463(3) .6617(2) .039(6) Uani ? ? C113 .9661(5) .6213(3) .6808(2) .046(6) Uani ? ? C114 1.0048(5) .6387(3) .7108(2) .048(6) Uani ? ? C1141 1.0741(5) .6116(3) .7309(2) .062(7) Uani ? ? C1142 1.1194(8) .6408(5) .7578(4) .149(13) Uani ? ? C1143 1.0380(7) .5713(4) .7487(3) .112(11) Uani ? ? C1144 1.1297(7) .5937(5) .7057(3) .108(11) Uani ? ? C115 .9785(5) .6810(3) .7229(2) .046(6) Uani ? ? C116 .9185(5) .7067(3) .7037(2) .039(6) Uani ? ? S11 .87755(13) .75604(9) .72217(6) .0454(16) Uani ? ? O121 .7993(3) .69316(17) .57348(14) .034(4) Uani ? ? C121 .8742(4) .6812(3) .5702(2) .030(5) Uani ? ? C122 .9211(5) .7015(3) .5467(2) .040(6) Uani ? ? C123 .9971(5) .6845(3) .5428(2) .050(7) Uani ? ? C124 1.0318(5) .6489(3) .5633(2) .050(7) Uani ? ? C1241 1.1139(6) .6308(4) .5566(3) .079(9) Uani ? ? C1242 1.1490(8) .6002(6) .5848(4) .189(17) Uani ? ? C1243 1.1722(7) .6686(6) .5560(5) .205(18) Uani ? ? C1244 1.1101(8) .6055(7) .5240(4) .23(2) Uani ? ? C125 .9867(5) .6310(3) .5876(2) .051(7) Uani ? ? C126 .9109(5) .6463(3) .5915(2) .040(6) Uani ? ? S12 .85638(15) .62202(8) .62405(6) .0463(16) Uani ? ? O131 .8443(3) .78643(18) .58839(14) .035(4) Uani ? ? C131 .8936(5) .8122(3) .5721(2) .035(6) Uani ? ? C132 .9164(5) .8568(3) .5834(2) .041(6) Uani ? ? C133 .9736(5) .8824(3) .5684(2) .049(7) Uani ? ? C134 1.0106(5) .8648(3) .5407(2) .044(6) Uani ? ? C1341 1.0762(5) .8943(3) .5259(2) .056(7) Uani ? ? C1342 1.1404(6) .9052(4) .5554(3) .086(9) Uani ? ? C1343 1.1157(6) .8666(4) .4988(3) .080(9) Uani ? ? C1344 1.0399(6) .9377(4) .5101(3) .079(9) Uani ? ? C135 .9825(5) .8225(3) .5274(2) .043(6) Uani ? ? C136 .9238(5) .7975(3) .5417(2) .036(6) Uani ? ? S13 .88010(13) .74780(9) .52011(6) .0433(15) Uani ? ? O141 .8037(3) .81278(18) .66212(14) .039(4) Uani ? ? C141 .8806(5) .8225(3) .6717(2) .038(6) Uani ? ? C142 .9230(5) .8016(3) .7000(2) .039(6) Uani ? ? C143 1.0011(5) .8153(3) .7107(2) .051(7) Uani ? ? C144 1.0385(5) .8495(3) .6936(2) .055(7) Uani ? ? C1441 1.1233(6) .8652(4) .7075(3) .094(10) Uani ? ? C1442 1.1781(8) .8260(6) .7123(5) .211(17) Uani ? ? C1443 1.1200(9) .8862(7) .7421(5) .22(2) Uani ? ? C1444 1.1580(8) .8988(7) .6854(5) .25(2) Uani ? ? C145 .9977(5) .8690(3) .6649(2) .054(7) Uani ? ? C146 .9202(5) .8558(3) .6539(2) .040(6) Uani ? ? S14 .86872(14) .88223(8) .61700(6) .0445(16) Uani ? ? O151 .6997(3) .69575(17) .65911(13) .033(4) Uani ? ? C151 .6233(4) .6923(3) .6636(2) .034(6) Uani ? ? C152 .5742(5) .6585(3) .6462(2) .042(6) Uani ? ? C153 .4963(5) .6531(3) .6532(2) .051(7) Uani ? ? C154 .4611(5) .6809(3) .6767(2) .054(7) Uani ? ? C1541 .3761(6) .6733(4) .6855(3) .078(9) Uani ? ? C1542 .3783(8) .6400(7) .7138(4) .191(17) Uani ? ? C1543 .3235(7) .6525(7) .6566(4) .183(16) Uani ? ? C1544 .3374(8) .7157(6) .6969(6) .24(2) Uani ? ? C155 .5084(5) .7154(3) .6918(2) .052(7) Uani ? ? C156 .5863(5) .7214(3) .6855(2) .039(6) Uani ? ? S15 .64402(14) .76822(8) .70510(6) .0452(16) Uani ? ? O161 .6615(3) .71309(18) .58717(13) .037(4) Uani ? ? C161 .6139(4) .6871(3) .5659(2) .035(6) Uani ? ? C162 .5937(5) .6997(3) .5312(2) .041(6) Uani ? ? C163 .5380(5) .6759(3) .5097(2) .049(6) Uani ? ? C164 .5009(5) .6364(3) .5216(2) .049(7) Uani ? ? C1641 .4365(6) .6108(4) .4982(3) .070(8) Uani ? ? C1642 .3649(7) .6046(5) .5170(3) .133(12) Uani ? ? C1643 .4129(10) .6342(6) .4655(4) .208(17) Uani ? ? C1644 .4669(8) .5648(5) .4894(4) .178(16) Uani ? ? C165 .5255(5) .6218(3) .5542(2) .046(6) Uani ? ? C166 .5802(5) .6456(3) .5765(2) .041(6) Uani ? ? S16 .61606(15) .62059(8) .61655(7) .0497(17) Uani ? ? O171 .7109(3) .81489(18) .56664(13) .035(4) Uani ? ? C171 .6356(5) .8233(3) .5547(2) .034(5) Uani ? ? C172 .5914(5) .8606(3) .5668(2) .039(6) Uani ? ? C173 .5160(5) .8706(3) .5520(2) .052(7) Uani ? ? C174 .4788(5) .8436(3) .5257(2) .054(7) Uani ? ? C1741 .3967(6) .8573(4) .5071(3) .088(9) Uani ? ? C1742 .3491(8) .8825(8) .5300(4) .26(2) Uani ? ? C1743 .4056(9) .8857(9) .4791(5) .30(2) Uani ? ? C1744 .3494(9) .8173(6) .4971(7) .30(2) Uani ? ? C175 .5206(5) .8060(3) .5146(2) .054(7) Uani ? ? C176 .5970(5) .7956(3) .5292(2) .039(6) Uani ? ? S17 .64773(13) .74633(8) .51451(6) .0428(15) Uani ? ? O181 .6644(3) .80001(18) .63409(14) .037(4) Uani ? ? C181 .6204(5) .8283(3) .6511(2) .037(6) Uani ? ? C182 .5991(5) .8167(3) .6835(2) .041(6) Uani ? ? C183 .5452(5) .8441(3) .6989(2) .045(6) Uani ? ? C184 .5128(5) .8843(3) .6848(2) .055(7) Uani ? ? C1841 .4520(6) .9144(4) .7013(3) .074(8) Uani ? ? C1842 .4971(8) .9527(5) .7219(4) .163(15) Uani ? ? C1843 .3896(7) .9326(6) .6751(3) .146(13) Uani ? ? C1844 .4114(8) .8874(5) .7272(4) .134(13) Uani ? ? C185 .5410(5) .8983(3) .6540(2) .051(7) Uani ? ? C186 .5947(5) .8723(3) .6378(2) .042(6) Uani ? ? S18 .63584(15) .89487(8) .60131(7) .0503(17) Uani ? ? O211 .2167(3) .18811(18) .09371(14) .041(4) Uani ? ? C211 .2131(5) .1631(3) .0657(2) .038(6) Uani ? ? C212 .2851(5) .1465(3) .0533(2) .043(6) Uani ? ? C213 .2828(5) .1141(3) .0271(2) .045(6) Uani ? ? C214 .2125(5) .0968(3) .0105(2) .047(6) Uani ? ? C2141 .2130(6) .0574(3) -.0152(3) .061(7) Uani ? ? C2142 .2567(7) .0726(4) -.0454(3) .092(10) Uani ? ? C2143 .2541(8) .0164(4) .0023(3) .104(10) Uani ? ? C2144 .1303(7) .0428(4) -.0289(3) .104(10) Uani ? ? C215 .1422(5) .1158(3) .0201(2) .045(6) Uani ? ? C216 .1420(5) .1489(3) .0461(2) .042(6) Uani ? ? S21 .05289(15) .17701(9) .05467(6) .0515(17) Uani ? ? O221 .3805(3) .20354(19) .14208(14) .039(4) Uani ? ? C221 .3922(5) .1574(3) .1407(2) .040(6) Uani ? ? C222 .4019(5) .1306(3) .1707(2) .046(6) Uani ? ? C223 .4213(6) .0846(3) .1683(2) .057(7) Uani ? ? C224 .4302(6) .0627(3) .1368(3) .065(8) Uani ? ? C2241 .4582(7) .0116(4) .1352(3) .097(10) Uani ? ? C2242 .4059(11) -.0146(5) .1082(4) .203(17) Uani ? ? C2243 .5411(11) .0119(5) .1253(6) .24(2) Uani ? ? C2244 .4597(11) -.0134(5) .1678(4) .178(16) Uani ? ? C225 .4151(5) .0889(3) .1076(2) .053(7) Uani ? ? C226 .3960(5) .1356(3) .1096(2) .045(6) Uani ? ? S22 .37677(14) .16910(9) .07127(6) .0471(17) Uani ? ? O231 .2352(3) .18664(19) .17255(13) .041(4) Uani ? ? C231 .2278(5) .1614(3) .2004(2) .039(6) Uani ? ? C232 .1533(5) .1537(3) .2129(2) .037(6) Uani ? ? C233 .1449(5) .1203(3) .2383(2) .041(6) Uani ? ? C234 .2089(5) .0963(3) .2535(2) .040(6) Uani ? ? C2341 .2012(5) .0564(3) .2795(2) .045(6) Uani ? ? C2342 .1141(6) .0485(3) .2850(2) .064(8) Uani ? ? C2343 .2464(6) .0681(3) .3140(2) .063(7) Uani ? ? C2344 .2348(6) .0125(3) .2651(3) .071(8) Uani ? ? C235 .2844(5) .1077(3) .2448(2) .043(6) Uani ? ? C236 .2940(5) .1387(3) .2183(2) .041(6) Uani ? ? S23 .39172(15) .15664(9) .21083(6) .0494(17) Uani ? ? O241 .0826(3) .22174(18) .12478(14) .039(4) Uani ? ? C241 .0531(5) .1787(3) .1246(2) .038(6) Uani ? ? C242 .0327(5) .1535(3) .0945(2) .042(6) Uani ? ? C243 -.0041(5) .1107(3) .0965(2) .056(7) Uani ? ? C244 -.0208(5) .0909(3) .1274(2) .055(7) Uani ? ? C2441 -.0665(7) .0442(4) .1281(3) .088(9) Uani ? ? C2442 -.0190(8) .0073(4) .1109(4) .118(11) Uani ? ? C2443 -.0745(11) .0282(5) .1642(4) .175(15) Uani ? ? C2444 -.1494(7) .0501(5) .1074(4) .141(13) Uani ? ? C245 .0023(5) .1157(3) .1576(2) .053(7) Uani ? ? C246 .0407(5) .1582(3) .1562(2) .038(6) Uani ? ? S24 .07191(14) .18720(8) .19538(6) .0436(16) Uani ? ? O251 .2497(3) .26668(18) .07192(14) .041(4) Uani ? ? C251 .2565(5) .3101(3) .0606(2) .039(6) Uani ? ? C252 .3316(5) .3294(3) .0569(2) .042(6) Uani ? ? C253 .3357(5) .3727(3) .0408(2) .056(7) Uani ? ? C254 .2692(5) .3967(3) .0283(3) .056(7) Uani ? ? C2541 .2755(6) .4433(4) .0093(3) .079(9) Uani ? ? C2542 .3581(8) .4558(4) .0034(4) .152(14) Uani ? ? C2543 .2314(10) .4362(5) -.0266(4) .166(15) Uani ? ? C2544 .2330(10) .4806(4) .0249(4) .179(16) Uani ? ? C255 .1953(5) .3788(3) .0341(2) .053(7) Uani ? ? C256 .1884(5) .3368(3) .0504(2) .040(6) Uani ? ? S25 .09418(14) .31492(9) .05929(6) .0453(16) Uani ? ? O261 .3371(3) .28552(18) .13713(14) .042(4) Uani ? ? C261 .4051(5) .3086(3) .1423(2) .037(6) Uani ? ? C262 .4411(5) .3197(3) .1750(2) .052(7) Uani ? ? C263 .5085(5) .3474(3) .1794(2) .059(7) Uani ? ? C264 .5457(6) .3644(4) .1520(3) .070(8) Uani ? ? C2641 .6167(8) .3970(5) .1563(3) .139(13) Uani ? ? C2642 .6870(10) .3728(8) .1672(8) .43(3) Uani ? ? C2643 .6333(12) .4218(8) .1285(4) .32(3) Uani ? ? C2644 .6142(16) .4247(11) .1841(7) .49(4) Uani ? ? C265 .5128(6) .3506(4) .1195(3) .067(8) Uani ? ? C266 .4463(5) .3226(3) .1137(2) .046(6) Uani ? ? S26 .41940(14) .29921(9) .07234(6) .0472(17) Uani ? ? O271 .2356(3) .26606(18) .19646(14) .041(4) Uani ? ? C271 .2457(5) .3086(3) .2096(2) .040(6) Uani ? ? C272 .1810(5) .3377(3) .2140(2) .041(6) Uani ? ? C273 .1943(5) .3795(3) .2316(2) .048(6) Uani ? ? C274 .2692(5) .3946(3) .2448(2) .054(7) Uani ? ? C2741 .2771(6) .4385(3) .2659(3) .067(8) Uani ? ? C2742 .2317(13) .4763(5) .2511(5) .28(2) Uani ? ? C2743 .3596(10) .4551(6) .2698(6) .26(2) Uani ? ? C2744 .2590(12) .4290(5) .3008(3) .194(17) Uani ? ? C275 .3330(5) .3676(3) .2378(2) .050(7) Uani ? ? C276 .3219(5) .3254(3) .2205(2) .038(6) Uani ? ? S27 .40603(15) .29158(9) .21091(7) .0523(18) Uani ? ? O281 .1561(3) .29670(18) .13241(14) .042(4) Uani ? ? C281 .1025(5) .3299(3) .1288(2) .037(6) Uani ? ? C282 .0741(5) .3473(3) .0963(2) .039(6) Uani ? ? C283 .0244(5) .3859(3) .0925(2) .051(7) Uani ? ? C284 -.0029(5) .4076(3) .1208(2) .056(7) Uani ? ? C2841 -.0549(6) .4512(4) .1163(3) .088(9) Uani ? ? C2842 -.0090(11) .4902(5) .1353(5) .22(2) Uani ? ? C2843 -.1248(8) .4478(5) .1350(5) .198(17) Uani ? ? C2844 -.0781(15) .4636(7) .0832(3) .35(3) Uani ? ? C285 .0202(5) .3880(3) .1524(2) .053(7) Uani ? ? C286 .0700(5) .3501(3) .1569(2) .040(6) Uani ? ? S28 .08363(14) .32138(9) .19722(6) .0452(16) Uani ? ? Cl111 1.0942(2) .71615(14) .65433(10) .135(4) Uani ? ? Cl112 1.1129(3) .78556(16) .60519(13) .193(5) Uani ? ? C110 1.0492(7) .7527(4) .6263(3) .112(11) Uani ? ? Cl121 .4040(3) .72488(15) .57528(11) .148(4) Uani ? ? Cl122 .4068(3) .80198(16) .62056(11) .160(4) Uani ? ? C120 .4611(7) .7616(4) .6002(3) .106(11) Uani ? ? Cl211 .1967(2) .04323(13) .09503(9) .121(3) Uani ? ? Cl212 .1989(3) .03646(16) .16794(9) .147(4) Uani ? ? C210 .2036(7) .0723(4) .1332(3) .095(10) Uani ? ? Cl221 .3600(4) .4345(2) .1394(2) .329(9) Uani ? ? Cl222 .2064(4) .4513(3) .1355(2) .323(9) Uani ? ? C220 .2750(8) .4131(5) .1363(5) .200(17) Uani ? ? Cl11 .6277(13) .1850(9) .1279(6) 1.86(8) Uani ? ? Cl12 .6101(8) .2147(5) .1890(4) .62(2) Uani ? ? C10 .5951(13) .2188(8) .1342(5) .298(13) Uiso ? ? Cl21 .8757(7) .2606(5) .1575(4) .69(2) Uani ? ? Cl22 .8586(10) .2455(6) .0721(6) .98(4) Uani ? ? C20 .8366(15) .2933(8) .0988(6) .337(14) Uiso ? ? H113 .98164 .59079 .67238 .05700 Uiso ? ? H1142a 1.16176 .62424 .76948 .20800 Uiso ? ? H1142b 1.08401 .65128 .77389 .20800 Uiso ? ? H1142c 1.13999 .66774 .74721 .20800 Uiso ? ? H1143a 1.07758 .55273 .76128 .15900 Uiso ? ? H1143b 1.00799 .55098 .73221 .15900 Uiso ? ? H1143c 1.00144 .58197 .76420 .15900 Uiso ? ? H1144a 1.17239 .57567 .71707 .15500 Uiso ? ? H1144b 1.15244 .61845 .69380 .15500 Uiso ? ? H1144c 1.10184 .57370 .68845 .15500 Uiso ? ? H115 1.00133 .69316 .74506 .05900 Uiso ? ? H123 1.02765 .69813 .52488 .06500 Uiso ? ? H1242a 1.20099 .59056 .58118 .25900 Uiso ? ? H1242b 1.11633 .57228 .58590 .25900 Uiso ? ? H1242c 1.14956 .61526 .60638 .25900 Uiso ? ? H1243a 1.22305 .65933 .55076 .25900 Uiso ? ? H1243b 1.17664 .68690 .57634 .25900 Uiso ? ? H1243c 1.15312 .69137 .53712 .25900 Uiso ? ? H1244a 1.16278 .59600 .51937 .30800 Uiso ? ? H1244b 1.09396 .62849 .50522 .30800 Uiso ? ? H1244c 1.07505 .58180 .52226 .30800 Uiso ? ? H125 1.00858 .60564 .60234 .06700 Uiso ? ? H133 .98872 .91312 .57736 .06600 Uiso ? ? H1342a 1.18332 .92238 .54707 .12000 Uiso ? ? H1342b 1.16237 .87683 .56518 .12000 Uiso ? ? H1342c 1.11885 .92249 .57267 .12000 Uiso ? ? H1343a 1.15381 .88288 .48833 .11400 Uiso ? ? H1343b 1.07520 .85510 .48125 .11400 Uiso ? ? H1343c 1.14054 .83842 .50927 .11400 Uiso ? ? H1344a 1.07845 .95704 .50094 .12000 Uiso ? ? H1344b 1.01452 .95534 .52677 .12000 Uiso ? ? H1344c .99953 .93025 .49165 .12000 Uiso ? ? H135 1.00408 .80984 .50684 .06000 Uiso ? ? H143 1.02847 .80034 .73090 .06100 Uiso ? ? H1442a 1.22897 .83512 .72210 .28200 Uiso ? ? H1442b 1.18119 .81032 .69145 .28200 Uiso ? ? H1442c 1.15705 .80389 .72837 .28200 Uiso ? ? H1443a 1.17237 .89831 .74993 .31100 Uiso ? ? H1443b 1.10046 .86753 .75701 .31100 Uiso ? ? H1443c 1.08632 .91436 .73794 .31100 Uiso ? ? H1444a 1.20929 .90858 .69526 .31100 Uiso ? ? H1444b 1.12374 .92716 .68554 .31100 Uiso ? ? H1444c 1.15789 .88869 .66353 .31100 Uiso ? ? H145 1.02392 .89315 .65135 .06800 Uiso ? ? H153 .46450 .62783 .64092 .06700 Uiso ? ? H1542a .32798 .63425 .72233 .25500 Uiso ? ? H1542b .41317 .65180 .73425 .25500 Uiso ? ? H1542c .40116 .61111 .70836 .25500 Uiso ? ? H1543a .26910 .65008 .66257 .24600 Uiso ? ? H1543b .34177 .62467 .64998 .24600 Uiso ? ? H1543c .32057 .67444 .63722 .24600 Uiso ? ? H1544a .28621 .70963 .70329 .33600 Uiso ? ? H1544b .33379 .73774 .67843 .33600 Uiso ? ? H1544c .36984 .72895 .71592 .33600 Uiso ? ? H155 .48515 .73575 .70830 .06300 Uiso ? ? H163 .52463 .68648 .48632 .06200 Uiso ? ? H1642a .32072 .58931 .50307 .17400 Uiso ? ? H1642b .34441 .63287 .52497 .17400 Uiso ? ? H1642c .37593 .58450 .53706 .17400 Uiso ? ? H1643a .37064 .61682 .45183 .25400 Uiso ? ? H1643b .45846 .63227 .45098 .25400 Uiso ? ? H1643c .39873 .66419 .46737 .25400 Uiso ? ? H1644a .43004 .54583 .47507 .25400 Uiso ? ? H1644b .47914 .54533 .51079 .25400 Uiso ? ? H1644c .51591 .56565 .47924 .25400 Uiso ? ? H165 .50323 .59244 .56270 .05700 Uiso ? ? H173 .48631 .89657 .56051 .06900 Uiso ? ? H1742a .29975 .89163 .51954 .34100 Uiso ? ? H1742b .37827 .90944 .53919 .34100 Uiso ? ? H1742c .34122 .86311 .54984 .34100 Uiso ? ? H1743a .35929 .89704 .46704 .37300 Uiso ? ? H1743b .44051 .87320 .46364 .37300 Uiso ? ? H1743c .43596 .91552 .48779 .37300 Uiso ? ? H1744a .30181 .82728 .48353 .42000 Uiso ? ? H1744b .34308 .79834 .51365 .42000 Uiso ? ? H1744c .38085 .80154 .47918 .42000 Uiso ? ? H175 .49587 .78600 .49567 .06900 Uiso ? ? H183 .52928 .83412 .72149 .06000 Uiso ? ? H1842a .46315 .97287 .73272 .22900 Uiso ? ? H1842b .52696 .97099 .70685 .22900 Uiso ? ? H1842c .53549 .93976 .73928 .22900 Uiso ? ? H1843a .35377 .95227 .68486 .20000 Uiso ? ? H1843b .35965 .90687 .66406 .20000 Uiso ? ? H1843c .41448 .94848 .65774 .20000 Uiso ? ? H1844a .37228 .90456 .73801 .18200 Uiso ? ? H1844b .44879 .87495 .74540 .18200 Uiso ? ? H1844c .38322 .85992 .71692 .18200 Uiso ? ? H185 .52054 .92752 .64355 .06700 Uiso ? ? H213 .33427 .10279 .02026 .06300 Uiso ? ? H2142a .25612 .04899 -.06257 .13400 Uiso ? ? H2142b .23348 .10000 -.05573 .13400 Uiso ? ? H2142c .31175 .07935 -.03779 .13400 Uiso ? ? H2143a .25393 -.01028 -.01319 .13900 Uiso ? ? H2143b .30864 .02273 .00985 .13900 Uiso ? ? H2143c .22857 .00606 .02187 .13900 Uiso ? ? H2144a .13098 .01702 -.04417 .14300 Uiso ? ? H2144b .10016 .03280 -.00999 .14300 Uiso ? ? H2144c .10157 .06746 -.04023 .14300 Uiso ? ? H215 .09153 .10640 .00815 .05700 Uiso ? ? H223 .42888 .06538 .18911 .06800 Uiso ? ? H2242a .42024 -.04534 .10554 .26200 Uiso ? ? H2242b .35036 -.01349 .11348 .26200 Uiso ? ? H2242c .40554 .00107 .08595 .26200 Uiso ? ? H2243a .56331 -.01769 .12409 .31000 Uiso ? ? H2243b .54169 .02662 .10273 .31000 Uiso ? ? H2243c .57495 .03073 .14103 .31000 Uiso ? ? H2244a .47410 -.04473 .16649 .24600 Uiso ? ? H2244b .49648 .00142 .18535 .24600 Uiso ? ? H2244c .40766 -.01180 .17661 .24600 Uiso ? ? H225 .41852 .07497 .08481 .06900 Uiso ? ? H233 .09152 .11424 .24501 .05300 Uiso ? ? H2342a .10767 .02313 .30117 .09600 Uiso ? ? H2342b .09001 .07520 .29420 .09600 Uiso ? ? H2342c .08211 .04006 .26406 .09600 Uiso ? ? H2343a .24864 .04264 .32968 .09500 Uiso ? ? H2343b .30077 .07683 .31108 .09500 Uiso ? ? H2343c .22265 .09393 .32470 .09500 Uiso ? ? H2344a .23323 -.01290 .28028 .11000 Uiso ? ? H2344b .20523 .00429 .24347 .11000 Uiso ? ? H2344c .28915 .01752 .26051 .11000 Uiso ? ? H235 .33068 .09380 .25701 .05300 Uiso ? ? H243 -.02016 .09340 .07533 .07200 Uiso ? ? H2442a -.04442 -.02281 .11049 .16400 Uiso ? ? H2442b -.01199 .01522 .08759 .16400 Uiso ? ? H2442c .03364 .00321 .12288 .16400 Uiso ? ? H2443a -.10319 -.00048 .16473 .21100 Uiso ? ? H2443b -.02145 .02212 .17624 .21100 Uiso ? ? H2443c -.09917 .05064 .17698 .21100 Uiso ? ? H2444a -.17616 .02057 .10603 .19400 Uiso ? ? H2444b -.17927 .07152 .11840 .19400 Uiso ? ? H2444c -.14187 .05984 .08481 .19400 Uiso ? ? H245 -.00782 .10186 .17973 .06800 Uiso ? ? H253 .38817 .38591 .03817 .07100 Uiso ? ? H2542a .35832 .48249 -.01102 .20300 Uiso ? ? H2542b .38989 .45942 .02349 .20300 Uiso ? ? H2542c .37983 .43023 -.00995 .20300 Uiso ? ? H2543a .23061 .46402 -.04019 .21000 Uiso ? ? H2543b .25701 .41253 -.03924 .21000 Uiso ? ? H2543c .17748 .42666 -.02540 .21000 Uiso ? ? H2544a .23340 .50889 .01188 .21000 Uiso ? ? H2544b .17771 .47248 .02618 .21000 Uiso ? ? H2544c .25596 .48697 .04774 .21000 Uiso ? ? H255 .14780 .39632 .02567 .06900 Uiso ? ? H263 .53130 .35555 .20286 .07900 Uiso ? ? H2642a .72806 .39313 .17254 .56100 Uiso ? ? H2642b .67558 .35712 .18920 .56100 Uiso ? ? H2642c .69581 .35020 .15173 .56100 Uiso ? ? H2643a .67190 .44465 .13355 .39600 Uiso ? ? H2643b .64911 .40179 .11074 .39600 Uiso ? ? H2643c .58454 .43777 .11790 .39600 Uiso ? ? H2644a .65888 .44637 .18534 .66500 Uiso ? ? H2644b .56654 .44588 .18007 .66500 Uiso ? ? H2644c .61168 .40975 .20406 .66500 Uiso ? ? H265 .53838 .36223 .09942 .08700 Uiso ? ? H273 .14901 .39885 .23534 .05800 Uiso ? ? H2742a .23948 .50264 .26520 .39900 Uiso ? ? H2742b .25247 .48313 .22925 .39900 Uiso ? ? H2742c .17894 .46779 .24723 .39900 Uiso ? ? H2743a .36527 .48554 .27956 .32900 Uiso ? ? H2743b .39716 .43512 .28039 .32900 Uiso ? ? H2743c .37679 .46008 .24550 .32900 Uiso ? ? H2744a .26174 .45596 .31483 .25200 Uiso ? ? H2744b .20713 .41562 .30078 .25200 Uiso ? ? H2744c .29653 .40653 .31206 .25200 Uiso ? ? H275 .38903 .37807 .24510 .06300 Uiso ? ? H283 .00684 .39753 .07027 .06300 Uiso ? ? H2842a -.03442 .51979 .13838 .26700 Uiso ? ? H2842b .00844 .48231 .16188 .26700 Uiso ? ? H2842c .04372 .49744 .12851 .26700 Uiso ? ? H2843a -.15706 .47421 .13423 .22300 Uiso ? ? H2843b -.15409 .42062 .13174 .22300 Uiso ? ? H2843c -.10453 .44599 .16162 .22300 Uiso ? ? H2844a -.09347 .49845 .08461 .30300 Uiso ? ? H2844b -.01018 .47884 .07900 .30300 Uiso ? ? H2844c -.08605 .44992 .06821 .30300 Uiso ? ? H285 -.00113 .40078 .17265 .06500 Uiso ? ? H110a 1.01227 .77109 .63799 .11400 Uiso ? ? H110b 1.01340 .73363 .60963 .11400 Uiso ? ? H120a .49815 .77710 .58707 .12700 Uiso ? ? H120b .49384 .74390 .61800 .12700 Uiso ? ? H210a .15972 .09507 .13275 .10900 Uiso ? ? H210b .25174 .09037 .13604 .10900 Uiso ? ? H220a .26795 .39231 .11761 .21400 Uiso ? ? H220b .27119 .39205 .15738 .21400 Uiso ? ? H10a .62263 .24954 .12879 .39300 Uiso ? ? H10b .54049 .22523 .12797 .39300 Uiso ? ? H20a .86669 .32013 .09626 .81000 Uiso ? ? H20b .78120 .30100 .09771 .81000 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Cu11 .0350(7) .0392(7) .0462(8) -.0018(6) .0068(5) -.0034(6) Cu12 .0384(7) .0448(8) .0425(8) -.0006(6) .0076(6) .0051(6) Cu13 .0350(7) .0382(7) .0465(8) -.0001(6) .0033(5) -.0033(6) Cu14 .0360(7) .0467(8) .0452(8) -.0024(6) .0047(6) .0040(7) Cu21 .0445(7) .0359(7) .0505(8) .0009(6) .0087(6) .0003(7) Cu22 .0529(8) .0388(8) .0398(8) .0035(6) .0036(6) -.0018(6) Cu23 .0487(8) .0396(8) .0501(8) .0004(6) .0089(6) -.0055(6) Cu24 .0542(8) .0350(7) .0395(7) -.0034(6) .0034(6) -.0011(6) O111 .037(4) .041(4) .030(4) .006(3) -.002(3) -.001(3) C111 .023(5) .039(6) .047(7) -.002(4) -.001(4) .006(5) C112 .043(6) .034(6) .040(6) .006(4) .008(5) .006(5) C113 .060(7) .038(6) .041(7) .005(5) .012(5) .009(5) C114 .057(7) .054(7) .036(7) .009(5) .013(5) .013(5) C1141 .056(7) .069(8) .059(8) .023(6) .006(6) .019(6) C1142 .112(12) .126(13) .187(16) .054(10) -.091(11) -.018(11) C1143 .100(10) .133(12) .108(12) .056(9) .032(8) .083(10) C1144 .098(10) .152(13) .078(10) .060(9) .026(8) .040(9) C115 .035(6) .057(7) .046(7) -.002(5) .001(5) .013(5) C116 .032(6) .054(7) .032(6) .004(5) .002(4) .005(5) S11 .0446(15) .0503(17) .0410(16) .0086(13) .0032(12) -.0038(14) O121 .038(4) .030(4) .037(4) .004(3) .012(3) -.004(3) C121 .032(5) .029(5) .029(6) -.002(4) .004(4) -.005(4) C122 .032(6) .034(6) .056(7) -.004(4) .009(5) -.009(5) C123 .052(7) .044(7) .057(7) -.009(5) .019(5) -.016(6) C124 .047(7) .048(7) .053(7) .004(5) .004(5) -.003(5) C1241 .046(7) .076(9) .117(11) .015(6) .023(7) .012(8) C1242 .093(12) .27(2) .211(18) .126(13) .072(11) .121(16) C1243 .056(10) .152(16) .42(3) .030(10) .105(14) .008(17) C1244 .108(13) .38(3) .194(18) .140(16) -.013(12) -.183(19) C125 .045(7) .035(6) .074(8) .005(5) .010(6) .007(6) C126 .045(6) .038(6) .037(6) -.001(5) .011(5) -.002(5) S12 .0571(18) .0366(16) .0459(18) -.0030(13) .0094(14) .0009(14) O131 .031(4) .033(4) .041(4) -.009(3) .006(3) -.001(3) C131 .032(5) .030(6) .042(6) -.002(4) .001(4) .002(5) C132 .048(6) .045(6) .032(6) -.001(5) .020(5) .002(5) C133 .034(6) .040(6) .075(8) -.009(5) .012(5) -.004(6) C134 .036(6) .047(6) .048(7) -.000(5) .003(5) .009(5) C1341 .048(7) .061(7) .061(8) -.021(5) .012(6) .002(6) C1342 .070(8) .118(11) .069(9) -.046(7) -.001(7) .010(8) C1343 .066(8) .092(10) .088(10) -.024(7) .042(7) -.003(8) C1344 .072(9) .070(9) .099(10) -.011(6) .023(7) .015(7) C135 .030(6) .038(6) .062(7) .003(4) .015(5) .011(5) C136 .035(6) .045(6) .028(6) .003(4) .001(4) .007(5) S13 .0442(15) .0466(16) .0393(15) -.0049(13) .0046(12) .0008(14) O141 .033(4) .034(4) .049(4) -.004(3) .005(3) -.003(3) C141 .045(6) .031(6) .038(6) -.001(4) .008(5) -.012(5) C142 .044(6) .040(6) .034(6) .008(5) .001(5) -.006(5) C143 .041(6) .055(7) .054(7) .005(5) -.011(5) -.008(6) C144 .049(7) .053(7) .060(8) -.014(5) -.002(6) -.015(6) C1441 .049(8) .097(10) .130(12) -.022(7) -.030(7) -.027(9) C1442 .051(10) .144(15) .42(3) -.007(10) -.060(13) -.035(17) C1443 .103(13) .31(3) .24(2) -.089(15) -.052(13) -.132(19) C1444 .098(13) .35(3) .28(2) -.154(15) -.089(13) .19(2) C145 .052(7) .050(7) .059(8) -.010(5) .004(5) -.006(6) C146 .044(6) .032(6) .046(7) -.006(4) .010(5) -.008(5) S14 .0459(17) .0381(16) .0509(18) -.0015(12) .0111(13) .0002(13) O151 .037(4) .029(4) .033(4) -.008(3) .006(3) .002(3) C151 .030(5) .030(6) .042(6) -.004(4) .006(4) .007(5) C152 .036(6) .041(6) .050(7) -.008(4) .012(5) .002(5) C153 .049(7) .052(7) .052(7) -.015(5) .008(5) -.001(6) C154 .044(6) .068(8) .050(7) -.011(5) .017(5) .000(6) C1541 .049(7) .099(10) .090(10) -.033(7) .023(6) -.008(8) C1542 .078(11) .34(3) .167(17) -.052(13) .052(10) .112(16) C1543 .061(10) .36(3) .131(15) -.061(13) .013(9) -.058(15) C1544 .083(12) .149(16) .50(3) -.037(10) .153(16) -.14(2) C155 .048(7) .057(7) .050(7) .003(5) .008(5) -.001(6) C156 .031(6) .047(6) .041(6) -.004(4) .009(5) -.002(5) S15 .0454(16) .0506(17) .0401(17) .0015(12) .0068(13) -.0044(13) O161 .033(4) .039(4) .038(4) -.005(3) -.006(3) -.006(3) C161 .021(5) .041(6) .041(6) -.001(4) .003(4) -.002(5) C162 .022(5) .051(7) .050(7) -.010(4) .009(5) -.005(5) C163 .035(6) .067(7) .045(7) -.011(5) .004(5) -.006(6) C164 .037(6) .060(7) .052(7) -.016(5) .010(5) -.014(6) C1641 .062(8) .068(8) .079(9) -.021(6) -.004(6) -.007(7) C1642 .080(10) .210(16) .113(12) -.070(10) .026(8) -.077(11) C1643 .226(19) .26(2) .119(14) -.166(17) -.099(13) .072(14) C1644 .118(13) .178(17) .23(2) -.041(11) -.003(12) -.139(15) C165 .045(6) .044(7) .053(7) -.015(5) .015(5) -.008(5) C166 .042(6) .043(6) .039(6) -.012(5) .010(5) -.008(5) S16 .0605(19) .0366(16) .0528(19) -.0054(13) .0093(14) .0002(14) O171 .031(3) .037(4) .037(4) .001(3) -.005(3) .004(3) C171 .040(6) .020(5) .042(6) .002(4) .008(5) .012(4) C172 .032(6) .042(6) .043(7) .006(4) .006(5) .009(5) C173 .040(6) .051(7) .065(8) .005(5) .011(5) .002(6) C174 .043(7) .064(8) .056(8) .012(5) .004(5) .004(6) C1741 .047(8) .132(11) .083(10) .029(7) -.007(6) .006(8) C1742 .068(11) .50(4) .20(2) .148(16) -.058(11) -.18(2) C1743 .106(14) .57(4) .21(2) .12(2) -.016(13) .24(2) C1744 .086(13) .148(17) .62(4) .011(11) -.190(19) -.08(2) C175 .050(7) .068(8) .041(7) -.011(5) -.001(5) .008(6) C176 .031(6) .052(6) .035(6) .003(5) .006(4) .007(5) S17 .0403(14) .0458(16) .0431(16) -.0037(13) .0090(12) -.0005(14) O181 .040(4) .033(4) .041(4) -.001(3) .012(3) -.005(3) C181 .029(5) .048(6) .032(6) -.008(4) -.009(4) -.002(5) C182 .025(5) .043(6) .056(7) .000(4) .002(5) -.003(5) C183 .045(6) .061(7) .028(6) -.004(5) .001(5) -.003(5) C184 .037(6) .066(8) .061(8) .004(5) .006(5) -.014(6) C1841 .062(8) .088(9) .077(9) .033(6) .029(6) -.010(7) C1842 .105(12) .138(14) .25(2) .030(10) .035(12) -.136(14) C1843 .099(11) .239(18) .102(12) .123(12) .025(9) .008(11) C1844 .114(12) .169(15) .134(13) .073(10) .082(10) .011(11) C185 .039(6) .041(6) .071(8) .009(5) -.007(5) .001(6) C186 .046(6) .051(7) .028(6) .006(5) .003(5) -.006(5) S18 .0580(18) .0388(17) .055(2) .0007(13) .0089(14) -.0011(14) O211 .059(4) .033(4) .031(4) .004(3) .003(3) -.008(3) C211 .054(6) .029(6) .029(6) .005(5) -.001(5) .007(5) C212 .053(7) .038(6) .035(6) -.001(5) -.009(5) -.004(5) C213 .064(7) .043(7) .029(6) .009(5) .010(5) -.007(5) C214 .065(7) .039(6) .036(6) -.000(5) -.008(5) -.002(5) C2141 .076(8) .044(7) .062(8) .011(6) -.002(6) -.003(6) C2142 .153(12) .077(10) .046(8) .005(8) .011(8) .000(7) C2143 .197(14) .048(8) .059(9) .028(8) -.020(9) -.023(7) C2144 .123(11) .084(10) .101(11) -.007(8) -.009(8) -.061(8) C215 .056(7) .036(6) .043(7) .000(5) -.005(5) -.003(5) C216 .055(7) .042(6) .026(6) .006(5) -.002(5) -.005(5) S21 .0566(18) .0565(19) .0409(18) .0088(14) .0020(14) .0029(15) O221 .041(4) .044(4) .032(4) .003(3) .002(3) .001(3) C221 .049(6) .028(6) .045(7) .006(4) .008(5) -.010(5) C222 .053(7) .040(6) .044(7) .003(5) .008(5) -.006(5) C223 .074(8) .055(7) .041(7) .019(6) -.006(6) .000(6) C224 .075(8) .053(7) .065(8) .015(6) .001(6) -.003(6) C2241 .165(13) .047(8) .076(10) .048(8) .001(9) .000(7) C2242 .33(2) .069(11) .181(18) .091(13) -.108(16) -.061(11) C2243 .22(2) .101(14) .42(3) .107(14) .15(2) .029(17) C2244 .37(3) .064(11) .094(13) .057(13) -.007(14) .017(9) C225 .066(7) .053(7) .039(7) .016(5) -.003(5) -.005(5) C226 .050(7) .041(6) .044(7) .013(5) .007(5) .002(5) S22 .0527(17) .0496(18) .0390(17) -.0001(13) .0039(13) -.0015(14) O231 .063(4) .036(4) .025(4) -.006(3) .009(3) .002(3) C231 .055(6) .024(5) .038(6) -.000(4) -.000(5) -.009(5) C232 .041(6) .034(6) .037(6) -.011(4) .001(5) -.004(5) C233 .051(6) .029(6) .044(7) -.013(5) .013(5) -.001(5) C234 .052(6) .036(6) .031(6) .008(5) -.005(5) -.003(5) C2341 .059(7) .039(6) .037(7) -.007(5) .008(5) .005(5) C2342 .087(9) .055(8) .051(8) -.019(6) .007(6) .012(6) C2343 .097(9) .063(8) .029(7) -.009(6) -.003(6) .007(6) C2344 .087(9) .035(7) .092(10) .001(6) .010(7) .006(6) C235 .045(6) .053(7) .028(6) .003(5) -.013(5) -.002(5) C236 .040(6) .045(6) .037(6) .002(5) .004(5) .000(5) S23 .0526(18) .0570(19) .0383(17) -.0038(14) .0038(14) -.0035(14) O241 .042(4) .040(4) .037(4) -.007(3) .005(3) .002(3) C241 .041(6) .041(6) .032(6) -.006(5) -.002(5) -.001(5) C242 .042(6) .038(6) .045(7) -.001(5) .000(5) -.001(5) C243 .066(7) .051(7) .049(7) -.011(5) .000(6) -.011(6) C244 .060(7) .056(7) .047(7) -.028(5) .006(6) -.005(6) C2441 .130(11) .053(8) .084(10) -.042(7) .031(8) -.021(7) C2442 .148(13) .059(9) .147(14) -.043(8) .019(10) -.026(9) C2443 .29(2) .122(14) .116(14) -.149(14) .047(13) -.017(11) C2444 .073(10) .114(12) .233(19) -.052(9) -.000(10) -.040(12) C245 .057(7) .065(8) .038(7) -.014(5) .010(5) .002(6) C246 .041(6) .041(6) .032(6) -.001(5) -.001(5) -.007(5) S24 .0513(17) .0386(16) .0401(17) -.0002(12) .0000(13) -.0033(13) O251 .045(4) .039(4) .040(4) .002(3) .004(3) .004(3) C251 .051(6) .036(6) .030(6) .001(5) .006(5) .001(5) C252 .041(6) .042(6) .043(7) .002(5) .006(5) -.001(5) C253 .066(7) .052(7) .053(8) .003(5) .020(6) .007(6) C254 .064(7) .028(6) .079(9) .005(5) .015(6) .007(6) C2541 .083(9) .056(8) .101(10) .002(6) .025(7) .023(7) C2542 .116(12) .073(10) .28(2) .010(8) .066(12) .099(12) C2543 .217(18) .106(13) .165(16) -.026(12) -.028(13) .099(12) C2544 .30(2) .033(9) .24(2) .047(10) .184(17) .037(10) C255 .064(7) .038(7) .059(8) .013(5) .012(6) .009(5) C256 .045(6) .045(6) .031(6) .010(5) .007(5) -.006(5) S25 .0457(16) .0543(18) .0367(17) .0060(13) .0075(13) -.0058(14) O261 .040(4) .040(4) .047(4) -.006(3) .012(3) -.003(3) C261 .042(6) .034(6) .035(6) .002(4) .005(5) -.005(5) C262 .052(7) .062(7) .041(7) -.007(5) .005(5) -.010(6) C263 .045(7) .082(8) .049(7) -.027(6) -.001(5) -.007(6) C264 .059(8) .094(9) .057(8) -.032(6) .008(6) -.013(7) C2641 .120(12) .208(17) .088(11) -.125(12) .012(9) -.030(11) C2642 .078(15) .34(3) .82(6) -.112(17) -.15(2) .29(4) C2643 .32(3) .47(4) .149(18) -.35(3) -.079(17) .12(2) C2644 .48(4) .68(5) .37(3) -.54(4) .25(3) -.33(4) C265 .054(7) .081(9) .068(9) -.018(6) .011(6) .005(7) C266 .045(6) .046(7) .046(7) -.007(5) .002(5) .003(5) S26 .0461(17) .0504(18) .0453(18) .0033(13) .0059(13) -.0027(14) O271 .049(4) .037(4) .039(4) -.002(3) .004(3) -.015(3) C271 .038(6) .048(7) .033(6) -.006(5) .003(5) -.000(5) C272 .050(6) .044(6) .031(6) -.012(5) .008(5) -.009(5) C273 .057(7) .047(7) .039(7) .008(5) .004(5) -.001(5) C274 .053(7) .047(7) .063(8) -.007(5) .011(6) -.003(6) C2741 .092(9) .039(7) .071(9) -.016(6) .006(7) -.030(6) C2742 .44(3) .055(12) .29(2) .075(15) -.23(2) -.090(14) C2743 .191(18) .20(2) .40(3) -.121(15) .153(19) -.25(2) C2744 .43(3) .107(13) .059(11) -.068(15) .074(14) -.057(9) C275 .060(7) .051(7) .039(7) -.008(5) .006(5) -.003(5) C276 .052(6) .033(6) .028(6) .003(5) .007(5) .004(5) S27 .0509(18) .0574(19) .0483(19) -.0003(14) .0041(14) -.0015(15) O281 .043(4) .035(4) .048(4) .010(3) .010(3) .002(3) C281 .038(6) .037(6) .034(6) .002(4) -.005(5) .006(5) C282 .034(6) .046(6) .039(6) .003(5) .010(5) -.006(5) C283 .066(7) .052(7) .036(7) .019(5) .013(5) .010(5) C284 .068(8) .045(7) .057(8) .018(5) .020(6) .010(6) C2841 .092(9) .066(9) .103(11) .049(7) -.005(8) -.015(7) C2842 .23(2) .090(14) .33(3) .086(13) .034(18) .007(15) C2843 .106(13) .152(16) .35(3) .086(11) .110(14) .111(16) C2844 .63(4) .38(3) .038(10) .46(3) -.002(16) .020(13) C285 .067(7) .040(7) .058(7) .013(5) .033(6) .002(5) C286 .042(6) .035(6) .045(7) .000(4) .012(5) -.006(5) S28 .0494(17) .0479(17) .0389(17) .0012(13) .0080(13) -.0004(14) Cl111 .134(4) .143(4) .130(4) -.004(3) .028(3) .026(3) Cl112 .280(6) .137(4) .165(5) -.014(4) .031(4) .062(4) C110 .109(10) .103(11) .115(12) .039(9) -.034(8) -.033(9) Cl121 .163(4) .139(4) .142(4) -.004(3) .015(3) -.035(3) Cl122 .183(5) .154(4) .146(4) -.022(3) .023(3) -.040(3) C120 .093(10) .125(12) .100(11) -.001(8) .015(8) -.003(9) Cl211 .159(4) .123(3) .080(3) -.001(3) .014(2) .006(2) Cl212 .196(5) .170(4) .074(3) -.019(3) -.000(3) .011(3) C210 .113(11) .080(10) .090(10) -.005(8) -.005(8) -.013(8) Cl221 .224(7) .202(7) .553(14) .038(5) .004(7) -.107(8) Cl222 .163(6) .378(11) .428(12) .013(6) .031(6) .024(9) C220 .072(11) .119(14) .40(3) -.024(9) -.027(14) .010(16) Cl11 1.11(5) 2.22(9) 2.41(10) -.78(6) .99(6) -1.92(8) Cl12 .60(2) .63(2) .63(2) .118(19) .111(17) .06(2) Cl21 .380(16) .71(3) .97(3) .076(16) -.037(18) -.32(2) Cl22 .64(3) .99(4) 1.30(5) .42(3) .16(3) .02(4) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F_____calc_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme calc #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns .138280+05 #ActaC _refine_ls_number_parameters 1954 #ActaC _refine_ls_number_restraints 6 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .174 #ActaC _refine_ls_R_factor_obs .059 #ActaC _refine_ls_wR_factor_all .071 #ActaC _refine_ls_wR_factor_obs .058 #ActaC _refine_ls_goodness_of_fit_all 1.025 #ActaC _refine_ls_goodness_of_fit_obs 1.349 #ActaC _refine_ls_shift/esd_max .075 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.729 #ActaC _refine_diff_density_max .858 #ActaC _geom_special_details ? #ActaC _reflns_limit_h_min 0 _reflns_limit_h_max 20 _reflns_limit_k_min 0 _reflns_limit_k_max 34 _reflns_limit_l_min -46 _reflns_limit_l_max 46 _reflns_number_total .335020+05 #ActaC _reflns_number_observed .138280+05 #ActaC _reflns_observed_criterion refl_observed_if_F____>4.000_sigma(F___) _reflns_d_resolution_high .839 _reflns_d_resolution_low 23.083 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 24.7083 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; B.W.Skelton and A.H.White University of Western Australia Department of Chemistry Nedlands 6907 Western Australia Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone '61-8-93803482' #ActaC _publ_contact_author_fax '61-8-93801005' #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #======================================================================= # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?