# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_j8 #TrackingRef 'J8.CIF' _audit_creation_method SHELXL-97 _audit_creation_date 2012-04-25 _audit_update_record 2012-04-25 _chemical_formula_sum 'C48 H42 Er2 N6 O6' _chemical_formula_weight 1133.400 _refine_ls_R_factor_all 0.054 _cell_length_a 26.880(5) _cell_length_b 19.664(4) _cell_length_c 16.830(3) _cell_angle_alpha 90.000 _cell_angle_beta 101.88(3) _cell_angle_gamma 90.000 _cell_volume 8705.3(30) _cell_formula_units_Z 8 _symmetry_int_tables_number 9 _symmetry_space_group_name_H-M 'C 1 c 1' _symmetry_space_group_name_Hall C_-2yc loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,0.500+z 3 0.500+x,0.500+y,z 4 0.500+x,0.500-y,0.500+z loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond C ? 1.200 H ? 1.200 Er ? 1.200 N ? 1.200 O ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv C1 C 0.2169(4) 0.2235(7) 0.1304(9) 1.000 4 a ? d Uani 0.062(4) C2 C 0.1887(5) 0.1807(7) 0.0716(10) 1.000 4 a ? d Uani 0.081(5) H2 H 0.2049 0.1538 0.0392 1.000 4 a ? calc Uiso 0.09700 C3 C 0.1364(7) 0.1787(10) 0.0621(13) 1.000 4 a ? d Uani 0.111(7) H3 H 0.1181 0.1547 0.0180 1.000 4 a ? calc Uiso 0.13300 C4 C 0.1102(6) 0.2089(11) 0.1117(14) 1.000 4 a ? d Uani 0.112(7) H4 H 0.0756 0.2016 0.1069 1.000 4 a ? calc Uiso 0.13400 C5 C 0.1365(6) 0.2505(9) 0.1691(11) 1.000 4 a ? d Uani 0.088(5) H5 H 0.1191 0.2748 0.2021 1.000 4 a ? calc Uiso 0.10600 C6 C 0.1899(5) 0.2582(7) 0.1803(9) 1.000 4 a ? d Uani 0.067(4) C7 C 0.2152(6) 0.3040(8) 0.2454(9) 1.000 4 a ? d Uani 0.070(5) H7 H 0.1954 0.3195 0.2810 1.000 4 a ? calc Uiso 0.08400 C8 C 0.2793(6) 0.3704(8) 0.3304(8) 1.000 4 a ? d Uani 0.080(5) H8A H 0.2531 0.4034 0.3346 1.000 4 a ? calc Uiso 0.09500 H8B H 0.2857 0.3434 0.3797 1.000 4 a ? calc Uiso 0.09500 C9 C 0.3249(6) 0.4055(8) 0.3233(9) 1.000 4 a ? d Uani 0.074(4) H9A H 0.3405 0.4253 0.3753 1.000 4 a ? calc Uiso 0.08900 H9B H 0.3168 0.4421 0.2841 1.000 4 a ? calc Uiso 0.08900 C10 C 0.4033(5) 0.3452(6) 0.3445(6) 1.000 4 a ? d Uani 0.060(3) H10 H 0.4128 0.3735 0.3893 1.000 4 a ? calc Uiso 0.07100 C11 C 0.4383(5) 0.2926(6) 0.3372(7) 1.000 4 a ? d Uani 0.053(3) C12 C 0.4853(5) 0.2877(8) 0.3922(8) 1.000 4 a ? d Uani 0.077(4) H12 H 0.4950 0.3228 0.4292 1.000 4 a ? calc Uiso 0.09200 C13 C 0.5172(6) 0.2336(10) 0.3934(10) 1.000 4 a ? d Uani 0.082(5) H13 H 0.5480 0.2319 0.4306 1.000 4 a ? calc Uiso 0.09900 C14 C 0.5032(5) 0.1817(9) 0.3391(9) 1.000 4 a ? d Uani 0.075(4) H14 H 0.5246 0.1444 0.3408 1.000 4 a ? calc Uiso 0.09000 C15 C 0.4593(5) 0.1831(8) 0.2834(8) 1.000 4 a ? d Uani 0.065(4) H15 H 0.4514 0.1468 0.2476 1.000 4 a ? calc Uiso 0.07800 C16 C 0.4248(4) 0.2390(7) 0.2779(7) 1.000 4 a ? d Uani 0.048(3) C17 C 0.2327(4) 0.4108(6) 0.0985(7) 1.000 4 a ? d Uani 0.040(3) C18 C 0.2012(5) 0.4495(8) 0.1335(8) 1.000 4 a ? d Uani 0.064(4) H18 H 0.2152 0.4786 0.1757 1.000 4 a ? calc Uiso 0.07700 C19 C 0.1483(6) 0.4469(9) 0.1077(13) 1.000 4 a ? d Uani 0.091(6) H19 H 0.1275 0.4736 0.1328 1.000 4 a ? calc Uiso 0.10900 C20 C 0.1277(5) 0.4045(10) 0.0451(11) 1.000 4 a ? d Uani 0.087(6) H20 H 0.0926 0.4019 0.0278 1.000 4 a ? calc Uiso 0.10400 C21 C 0.1583(5) 0.3664(8) 0.0083(9) 1.000 4 a ? d Uani 0.070(4) H21 H 0.1438 0.3386 -0.0350 1.000 4 a ? calc Uiso 0.08400 C22 C 0.2107(4) 0.3679(7) 0.0339(8) 1.000 4 a ? d Uani 0.057(3) C23 C 0.2408(5) 0.3283(6) -0.0095(8) 1.000 4 a ? d Uani 0.057(3) H23 H 0.2240 0.3059 -0.0560 1.000 4 a ? calc Uiso 0.06800 C24 C 0.3156(5) 0.2837(7) -0.0474(7) 1.000 4 a ? d Uani 0.062(3) H24A H 0.3468 0.2631 -0.0182 1.000 4 a ? calc Uiso 0.07400 H24B H 0.2935 0.2477 -0.0739 1.000 4 a ? calc Uiso 0.07400 C25 C 0.3270(5) 0.3317(7) -0.1091(7) 1.000 4 a ? d Uani 0.052(3) H25A H 0.2961 0.3543 -0.1366 1.000 4 a ? calc Uiso 0.06200 H25B H 0.3414 0.3075 -0.1492 1.000 4 a ? calc Uiso 0.06200 C26 C 0.4067(5) 0.3892(8) -0.0862(7) 1.000 4 a ? d Uani 0.062(4) H26 H 0.4130 0.3583 -0.1248 1.000 4 a ? calc Uiso 0.07400 C27 C 0.4483(5) 0.4408(8) -0.0557(8) 1.000 4 a ? d Uani 0.059(4) C28 C 0.4953(7) 0.4289(11) -0.0800(11) 1.000 4 a ? d Uani 0.102(7) H28 H 0.4989 0.3927 -0.1139 1.000 4 a ? calc Uiso 0.12300 C29 C 0.5356(6) 0.4728(12) -0.0518(13) 1.000 4 a ? d Uani 0.111(8) H29 H 0.5672 0.4644 -0.0640 1.000 4 a ? calc Uiso 0.13300 C30 C 0.5287(6) 0.5292(12) -0.0055(14) 1.000 4 a ? d Uani 0.109(7) H30 H 0.5555 0.5593 0.0116 1.000 4 a ? calc Uiso 0.13100 C31 C 0.4819(4) 0.5409(9) 0.0154(10) 1.000 4 a ? d Uani 0.079(5) H31 H 0.4775 0.5790 0.0459 1.000 4 a ? calc Uiso 0.09500 C32 C 0.4412(5) 0.4953(7) -0.0093(7) 1.000 4 a ? d Uani 0.055(3) C33 C 0.4315(4) 0.3690(6) 0.1439(6) 1.000 4 a ? d Uani 0.038(2) C34 C 0.4625(5) 0.3183(7) 0.1289(8) 1.000 4 a ? d Uani 0.052(3) H34 H 0.4482 0.2811 0.0986 1.000 4 a ? calc Uiso 0.06200 C35 C 0.5156(5) 0.3199(8) 0.1572(9) 1.000 4 a ? d Uani 0.067(4) H35 H 0.5361 0.2853 0.1445 1.000 4 a ? calc Uiso 0.08000 C36 C 0.5360(5) 0.3740(8) 0.2041(10) 1.000 4 a ? d Uani 0.082(5) H36 H 0.5708 0.3755 0.2246 1.000 4 a ? calc Uiso 0.09800 C37 C 0.5058(5) 0.4261(8) 0.2215(9) 1.000 4 a ? d Uani 0.075(4) H37 H 0.5204 0.4628 0.2524 1.000 4 a ? calc Uiso 0.09000 C38 C 0.4532(4) 0.4240(6) 0.1929(7) 1.000 4 a ? d Uani 0.047(3) C39 C 0.4238(5) 0.4840(6) 0.2098(6) 1.000 4 a ? d Uani 0.049(3) H39 H 0.4392 0.5125 0.2518 1.000 4 a ? calc Uiso 0.05900 C40 C 0.3434(3) 0.5559(4) 0.2001(5) 1.000 4 a ? d Uani 0.0263(18) H40A H 0.3596 0.5789 0.2497 1.000 4 a ? calc Uiso 0.03200 H40B H 0.3113 0.5366 0.2067 1.000 4 a ? calc Uiso 0.03200 C41 C 0.3368(5) 0.6049(5) 0.1224(7) 1.000 4 a ? d Uani 0.058(3) H41A H 0.3217 0.6482 0.1319 1.000 4 a ? calc Uiso 0.07000 H41B H 0.3688 0.6126 0.1059 1.000 4 a ? calc Uiso 0.07000 C42 C 0.2573(5) 0.5871(7) 0.0327(6) 1.000 4 a ? d Uani 0.054(3) H42 H 0.2495 0.6282 0.0546 1.000 4 a ? calc Uiso 0.06400 C43 C 0.2183(4) 0.5585(6) -0.0303(6) 1.000 4 a ? d Uani 0.042(3) C44 C 0.1714(5) 0.5944(7) -0.0498(8) 1.000 4 a ? d Uani 0.063(4) H44 H 0.1660 0.6324 -0.0197 1.000 4 a ? calc Uiso 0.07600 C45 C 0.1342(4) 0.5727(8) -0.1132(8) 1.000 4 a ? d Uani 0.069(4) H45 H 0.1033 0.5955 -0.1257 1.000 4 a ? calc Uiso 0.08300 C46 C 0.1428(5) 0.5167(8) -0.1588(9) 1.000 4 a ? d Uani 0.068(4) H46 H 0.1176 0.5028 -0.2022 1.000 4 a ? calc Uiso 0.08200 C47 C 0.1882(4) 0.4813(7) -0.1406(7) 1.000 4 a ? d Uani 0.052(3) H47 H 0.1930 0.4438 -0.1717 1.000 4 a ? calc Uiso 0.06200 C48 C 0.2274(4) 0.5016(6) -0.0751(7) 1.000 4 a ? d Uani 0.046(3) C49 C 0.2323(5) 0.2635(7) 0.7260(7) 1.000 4 a ? d Uani 0.053(3) C50 C 0.1993(5) 0.3200(8) 0.7028(8) 1.000 4 a ? d Uani 0.070(4) H50 H 0.2089 0.3552 0.6723 1.000 4 a ? calc Uiso 0.08400 C51 C 0.1525(6) 0.3221(10) 0.7263(10) 1.000 4 a ? d Uani 0.088(5) H51 H 0.1313 0.3594 0.7120 1.000 4 a ? calc Uiso 0.10500 C52 C 0.1371(6) 0.2695(14) 0.7707(13) 1.000 4 a ? d Uani 0.107(7) H52 H 0.1053 0.2704 0.7845 1.000 4 a ? calc Uiso 0.12900 C53 C 0.1693(6) 0.2171(11) 0.7932(10) 1.000 4 a ? d Uani 0.094(6) H53 H 0.1600 0.1830 0.8255 1.000 4 a ? calc Uiso 0.11200 C54 C 0.2168(5) 0.2121(8) 0.7697(9) 1.000 4 a ? d Uani 0.063(4) C55 C 0.2478(5) 0.1547(8) 0.7994(8) 1.000 4 a ? d Uani 0.062(4) H55 H 0.2350 0.1244 0.8326 1.000 4 a ? calc Uiso 0.07400 C56 C 0.3224(5) 0.0844(8) 0.8288(9) 1.000 4 a ? d Uani 0.069(4) H56A H 0.3046 0.0628 0.8666 1.000 4 a ? calc Uiso 0.08300 H56B H 0.3298 0.0505 0.7911 1.000 4 a ? calc Uiso 0.08300 C57 C 0.3701(5) 0.1178(7) 0.8728(7) 1.000 4 a ? d Uani 0.065(4) H57A H 0.3632 0.1410 0.9202 1.000 4 a ? calc Uiso 0.07800 H57B H 0.3954 0.0830 0.8916 1.000 4 a ? calc Uiso 0.07800 C58 C 0.4369(6) 0.1863(8) 0.8469(8) 1.000 4 a ? d Uani 0.070(5) H58 H 0.4541 0.1664 0.8948 1.000 4 a ? calc Uiso 0.08500 C59 C 0.4648(5) 0.2338(8) 0.8110(7) 1.000 4 a ? d Uani 0.060(4) C60 C 0.5169(6) 0.2432(10) 0.8429(10) 1.000 4 a ? d Uani 0.087(5) H60 H 0.5318 0.2167 0.8873 1.000 4 a ? calc Uiso 0.10500 C61 C 0.5464(6) 0.2867(12) 0.8147(14) 1.000 4 a ? d Uani 0.115(8) H61 H 0.5808 0.2909 0.8381 1.000 4 a ? calc Uiso 0.13800 C62 C 0.5242(6) 0.3256(10) 0.7493(12) 1.000 4 a ? d Uani 0.101(6) H62 H 0.5441 0.3573 0.7292 1.000 4 a ? calc Uiso 0.12200 C63 C 0.4739(5) 0.3199(7) 0.7122(10) 1.000 4 a ? d Uani 0.074(4) H63 H 0.4606 0.3468 0.6674 1.000 4 a ? calc Uiso 0.08900 C64 C 0.4430(4) 0.2744(7) 0.7414(7) 1.000 4 a ? d Uani 0.052(3) C65 C 0.2300(4) 0.1449(7) 0.5709(7) 1.000 4 a ? d Uani 0.047(3) C66 C 0.2022(5) 0.1978(7) 0.5359(9) 1.000 4 a ? d Uani 0.062(4) H66 H 0.2186 0.2349 0.5187 1.000 4 a ? calc Uiso 0.07500 C67 C 0.1499(5) 0.1985(10) 0.5247(10) 1.000 4 a ? d Uani 0.084(5) H67 H 0.1315 0.2350 0.4982 1.000 4 a ? calc Uiso 0.10100 C68 C 0.1254(5) 0.1464(10) 0.5521(10) 1.000 4 a ? d Uani 0.090(6) H68 H 0.0902 0.1478 0.5456 1.000 4 a ? calc Uiso 0.10900 C69 C 0.1523(5) 0.0900(9) 0.5904(9) 1.000 4 a ? d Uani 0.072(4) H69 H 0.1354 0.0541 0.6093 1.000 4 a ? calc Uiso 0.08700 C70 C 0.2060(5) 0.0891(8) 0.5994(7) 1.000 4 a ? d Uani 0.056(4) C71 C 0.2318(5) 0.0272(8) 0.6357(8) 1.000 4 a ? d Uani 0.061(4) H71 H 0.2135 -0.0016 0.6630 1.000 4 a ? calc Uiso 0.07300 C72 C 0.3002(5) -0.0550(5) 0.6767(7) 1.000 4 a ? d Uani 0.070(4) H72A H 0.3280 -0.0439 0.7214 1.000 4 a ? calc Uiso 0.08400 H72B H 0.2748 -0.0806 0.6974 1.000 4 a ? calc Uiso 0.08400 C73 C 0.3190(5) -0.0945(7) 0.6123(7) 1.000 4 a ? d Uani 0.062(3) H73A H 0.3343 -0.1367 0.6351 1.000 4 a ? calc Uiso 0.07500 H73B H 0.2906 -0.1056 0.5685 1.000 4 a ? calc Uiso 0.07500 C74 C 0.4010(5) -0.0813(6) 0.5849(6) 1.000 4 a ? d Uani 0.053(3) H74 H 0.4068 -0.1224 0.6126 1.000 4 a ? calc Uiso 0.06400 C75 C 0.4427(4) -0.0541(6) 0.5515(7) 1.000 4 a ? d Uani 0.049(3) C76 C 0.4881(5) -0.0926(9) 0.5659(8) 1.000 4 a ? d Uani 0.078(5) H76 H 0.4912 -0.1307 0.5993 1.000 4 a ? calc Uiso 0.09400 C77 C 0.5280(5) -0.0734(10) 0.5302(9) 1.000 4 a ? d Uani 0.080(5) H77 H 0.5585 -0.0973 0.5407 1.000 4 a ? calc Uiso 0.09500 C78 C 0.5218(5) -0.019(1) 0.4795(10) 1.000 4 a ? d Uani 0.080(5) H78 H 0.5474 -0.0083 0.4520 1.000 4 a ? calc Uiso 0.09700 C79 C 0.4792(5) 0.0205(8) 0.4675(9) 1.000 4 a ? d Uani 0.070(4) H79 H 0.4774 0.0594 0.4357 1.000 4 a ? calc Uiso 0.08400 C80 C 0.4375(4) 0.0030(7) 0.5030(7) 1.000 4 a ? d Uani 0.054(3) C81 C 0.4253(4) 0.0900(6) 0.6777(6) 1.000 4 a ? d Uani 0.040(3) C82 C 0.4548(4) 0.0471(6) 0.7327(7) 1.000 4 a ? d Uani 0.048(3) H82 H 0.4387 0.0166 0.7614 1.000 4 a ? calc Uiso 0.05800 C83 C 0.5069(5) 0.0477(8) 0.7468(8) 1.000 4 a ? d Uani 0.071(4) H83 H 0.5256 0.0202 0.7871 1.000 4 a ? calc Uiso 0.08600 C84 C 0.5318(4) 0.0893(8) 0.7010(7) 1.000 4 a ? d Uani 0.066(4) H84 H 0.5670 0.0874 0.7078 1.000 4 a ? calc Uiso 0.08000 C85 C 0.5047(4) 0.1324(7) 0.6464(7) 1.000 4 a ? d Uani 0.055(3) H85 H 0.5216 0.1618 0.6176 1.000 4 a ? calc Uiso 0.06600 C86 C 0.4504(4) 0.1336(6) 0.6322(6) 1.000 4 a ? d Uani 0.041(3) C87 C 0.4231(5) 0.1771(6) 0.5685(7) 1.000 4 a ? d Uani 0.046(3) H87 H 0.4427 0.2039 0.5412 1.000 4 a ? calc Uiso 0.05500 C88 C 0.3540(4) 0.2253(6) 0.4750(6) 1.000 4 a ? d Uani 0.054(3) H88A H 0.3774 0.2619 0.4704 1.000 4 a ? calc Uiso 0.06500 H88B H 0.3228 0.2456 0.4842 1.000 4 a ? calc Uiso 0.06500 C89 C 0.3424(6) 0.1860(8) 0.3950(8) 1.000 4 a ? d Uani 0.081(5) H89A H 0.3729 0.1651 0.3836 1.000 4 a ? calc Uiso 0.09700 H89B H 0.3275 0.2153 0.3501 1.000 4 a ? calc Uiso 0.09700 C90 C 0.2631(4) 0.1274(7) 0.3556(6) 1.000 4 a ? d Uani 0.049(3) H90 H 0.2597 0.1587 0.3133 1.000 4 a ? calc Uiso 0.05900 C91 C 0.2224(4) 0.0788(6) 0.3533(7) 1.000 4 a ? d Uani 0.044(3) C92 C 0.1786(5) 0.0882(8) 0.2904(8) 1.000 4 a ? d Uani 0.070(4) H92 H 0.1776 0.1243 0.2545 1.000 4 a ? calc Uiso 0.08400 C93 C 0.1372(5) 0.0438(9) 0.2818(9) 1.000 4 a ? d Uani 0.081(5) H93 H 0.1086 0.0504 0.2409 1.000 4 a ? calc Uiso 0.09700 C94 C 0.1397(5) -0.0102(8) 0.3354(9) 1.000 4 a ? d Uani 0.069(4) H94 H 0.1121 -0.0395 0.3311 1.000 4 a ? calc Uiso 0.08300 C95 C 0.1812(4) -0.0206(8) 0.3933(8) 1.000 4 a ? d Uani 0.063(4) H95 H 0.1817 -0.0575 0.4280 1.000 4 a ? calc Uiso 0.07600 C96 C 0.2241(4) 0.0220(6) 0.4038(6) 1.000 4 a ? d Uani 0.039(3) Er1 Er 0.3218(0) 0.3096(0) 0.1713(0) 1.000 4 a ? d Uani 0.03601(14) Er2 Er 0.3354(0) 0.4509(0) 0.0396(0) 1.000 4 a ? d Uani 0.03122(12) Er3 Er 0.3359(0) 0.1914(0) 0.6911(0) 1.000 4 a ? d Uani 0.03404(13) Er4 Er 0.3276(0) 0.0604(0) 0.5372(0) 1.000 4 a ? d Uani 0.03385(13) N1 N 0.2609(4) 0.3250(5) 0.2588(6) 1.000 4 a ? d Uani 0.054(2) N2 N 0.3600(4) 0.3593(5) 0.2978(5) 1.000 4 a ? d Uani 0.052(2) N3 N 0.2899(4) 0.3210(5) 0.0107(6) 1.000 4 a ? d Uani 0.058(3) N4 N 0.3649(3) 0.3838(5) -0.0652(5) 1.000 4 a ? d Uani 0.048(2) N5 N 0.3012(3) 0.5625(4) 0.0619(5) 1.000 4 a ? d Uani 0.046(2) N6 N 0.3798(3) 0.4999(5) 0.1727(5) 1.000 4 a ? d Uani 0.044(2) N7 N 0.2915(4) 0.1412(6) 0.7845(5) 1.000 4 a ? d Uani 0.055(3) N8 N 0.3914(4) 0.1675(5) 0.8223(5) 1.000 4 a ? d Uani 0.051(2) N9 N 0.2773(3) 0.0093(4) 0.6332(5) 1.000 4 a ? d Uani 0.043(2) N10 N 0.3572(3) -0.0541(4) 0.5798(5) 1.000 4 a ? d Uani 0.046(2) N11 N 0.3765(3) 0.1822(5) 0.5468(6) 1.000 4 a ? d Uani 0.060(3) N12 N 0.3034(3) 0.1307(5) 0.4113(5) 1.000 4 a ? d Uani 0.044(2) O1 O 0.2662(3) 0.2293(4) 0.1397(5) 1.000 4 a ? d Uani 0.056(2) O2 O 0.3825(3) 0.2401(4) 0.2231(4) 1.000 4 a ? d Uani 0.0436(17) O3 O 0.2839(2) 0.4131(4) 0.1277(4) 1.000 4 a ? d Uani 0.0431(17) O4 O 0.3962(3) 0.5091(4) 0.0093(5) 1.000 4 a ? d Uani 0.053(2) O5 O 0.3813(2) 0.3653(3) 0.1149(4) 1.000 4 a ? d Uani 0.0341(16) O6 O 0.2699(2) 0.4668(4) -0.0604(4) 1.000 4 a ? d Uani 0.0449(17) O7 O 0.2761(3) 0.2628(4) 0.7007(4) 1.000 4 a ? d Uani 0.0477(19) O8 O 0.3942(3) 0.2684(4) 0.7072(5) 1.000 4 a ? d Uani 0.0474(19) O9 O 0.2818(2) 0.1459(4) 0.5824(4) 1.000 4 a ? d Uani 0.0391(17) O10 O 0.3957(3) 0.0398(4) 0.4869(4) 1.000 4 a ? d Uani 0.0495(18) O11 O 0.3749(2) 0.0912(4) 0.6655(4) 1.000 4 a ? d Uani 0.0351(15) O12 O 0.2642(2) 0.0078(4) 0.4600(4) 1.000 4 a ? d Uani 0.0432(17) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.041(7) 0.040(7) 0.105(10) 0.001(6) 0.011(7) 0.019(7) C2 0.047(7) 0.063(10) 0.125(13) -0.018(7) 0.001(8) -0.016(8) C3 0.065(10) 0.110(17) 0.144(17) -0.037(11) -0.013(11) 0.025(13) C4 0.050(9) 0.114(17) 0.18(2) -0.012(10) 0.038(12) 0.033(15) C5 0.061(9) 0.077(12) 0.136(15) 0.000(8) 0.04(1) 0.033(10) C6 0.060(8) 0.064(9) 0.083(9) 0.008(7) 0.027(7) 0.031(8) C7 0.073(10) 0.072(10) 0.083(10) 0.035(8) 0.054(9) 0.038(8) C8 0.114(12) 0.077(11) 0.055(8) 0.052(10) 0.036(8) 0.004(7) C9 0.074(4) 0.074(4) 0.074(4) 0.0005(10) 0.0157(13) -0.0006(10) C10 0.10(1) 0.050(8) 0.030(6) 0.000(7) 0.017(6) -0.003(5) C11 0.068(8) 0.036(7) 0.050(7) -0.003(6) 0.002(6) 0.006(5) C12 0.066(9) 0.087(12) 0.065(9) -0.018(8) -0.016(7) 0.002(8) C13 0.060(9) 0.103(14) 0.07(1) 0.002(9) -0.018(7) 0.008(9) C14 0.046(7) 0.104(13) 0.074(9) 0.020(8) 0.009(7) 0.024(9) C15 0.057(8) 0.080(11) 0.057(8) 0.003(7) 0.010(6) 0.012(7) C16 0.040(6) 0.055(8) 0.050(7) -0.006(5) 0.009(5) 0.013(5) C17 0.029(5) 0.030(6) 0.061(7) 0.003(4) 0.012(5) 0.020(5) C18 0.058(8) 0.084(11) 0.060(8) 0.012(8) 0.034(7) 0.027(7) C19 0.060(9) 0.082(13) 0.145(16) 0.030(9) 0.056(10) 0.047(11) C20 0.035(7) 0.097(14) 0.128(14) 0.010(8) 0.018(8) 0.052(12) C21 0.038(7) 0.072(10) 0.096(10) -0.009(7) 0.002(7) 0.008(8) C22 0.042(6) 0.047(8) 0.080(9) -0.001(6) 0.008(6) 0.022(7) C23 0.054(8) 0.041(7) 0.062(8) -0.009(6) -0.019(6) 0.002(6) C24 0.061(7) 0.061(8) 0.058(7) 0.004(6) 0.004(6) -0.032(6) C25 0.052(3) 0.052(3) 0.052(3) 0.0012(10) 0.0112(12) -0.0001(10) C26 0.073(9) 0.076(10) 0.041(7) 0.021(8) 0.024(6) -0.005(6) C27 0.039(7) 0.089(12) 0.057(8) 0.020(7) 0.026(6) 0.037(7) C28 0.082(12) 0.131(17) 0.114(13) 0.058(12) 0.067(10) 0.054(12) C29 0.042(8) 0.141(19) 0.164(18) 0.033(11) 0.058(10) 0.085(15) C30 0.044(8) 0.103(15) 0.18(2) 0.000(9) 0.032(10) 0.057(15) C31 0.029(6) 0.102(12) 0.107(11) 0.001(7) 0.013(6) 0.038(9) C32 0.052(7) 0.067(9) 0.047(7) 0.004(7) 0.015(5) 0.022(6) C33 0.032(5) 0.042(7) 0.039(6) -0.004(5) 0.010(4) 0.006(4) C34 0.051(7) 0.044(8) 0.059(7) 0.003(6) 0.007(6) 0.002(5) C35 0.032(6) 0.072(10) 0.098(10) 0.012(6) 0.018(6) 0.008(8) C36 0.032(6) 0.087(12) 0.116(12) 0.001(7) -0.006(7) 0.004(9) C37 0.051(8) 0.089(11) 0.073(9) 0.002(8) -0.015(7) 0.006(8) C38 0.035(6) 0.051(7) 0.054(7) 0.002(5) 0.007(5) 0.009(6) C39 0.066(8) 0.043(7) 0.032(6) -0.007(6) -0.004(5) -0.001(5) C40 0.029(2) 0.026(2) 0.0242(19) 0.003(1) 0.0049(10) -0.003(1) C41 0.076(8) 0.023(6) 0.072(8) 0.004(5) 0.005(6) -0.009(5) C42 0.061(8) 0.057(8) 0.046(6) 0.016(6) 0.017(5) 0.011(5) C43 0.043(6) 0.043(7) 0.040(6) 0.011(5) 0.007(5) 0.003(5) C44 0.049(7) 0.079(10) 0.066(8) 0.021(7) 0.023(6) 0.018(7) C45 0.036(6) 0.096(12) 0.077(9) 0.016(7) 0.017(6) 0.022(8) C46 0.043(7) 0.080(11) 0.075(9) 0.001(7) -0.004(6) 0.011(8) C47 0.039(6) 0.055(8) 0.051(7) -0.004(5) -0.014(5) 0.004(5) C48 0.033(6) 0.047(7) 0.057(7) 0.004(5) 0.004(5) 0.018(5) C49 0.046(7) 0.052(8) 0.056(7) -0.002(6) -0.002(6) -0.034(6) C50 0.057(8) 0.081(11) 0.068(9) 0.001(8) 0.007(7) -0.011(7) C51 0.048(8) 0.105(14) 0.103(12) 0.028(9) -0.001(8) -0.040(11) C52 0.045(9) 0.15(2) 0.126(16) -0.013(12) 0.026(9) -0.067(15) C53 0.072(11) 0.118(16) 0.095(12) -0.034(11) 0.025(9) -0.030(11) C54 0.043(7) 0.077(11) 0.076(9) -0.016(7) 0.024(6) -0.030(8) C55 0.070(9) 0.064(10) 0.059(8) -0.021(7) 0.030(7) -0.010(6) C56 0.069(4) 0.069(4) 0.070(4) -0.0001(10) 0.0143(13) -0.0001(10) C57 0.095(10) 0.055(8) 0.048(7) 0.026(7) 0.021(7) 0.020(6) C58 0.074(10) 0.073(11) 0.050(8) 0.026(8) -0.022(7) -0.012(7) C59 0.044(7) 0.078(10) 0.054(7) 0.011(7) -0.001(6) -0.018(7) C60 0.052(9) 0.100(14) 0.096(12) 0.004(9) -0.016(8) -0.028(10) C61 0.043(9) 0.15(2) 0.144(18) -0.015(11) 0.001(10) -0.055(15) C62 0.053(9) 0.127(16) 0.134(15) -0.047(10) 0.043(10) -0.058(13) C63 0.057(8) 0.064(10) 0.109(11) -0.023(7) 0.035(8) -0.021(8) C64 0.040(6) 0.047(8) 0.068(8) -0.006(6) 0.009(5) -0.030(6) C65 0.033(6) 0.061(8) 0.042(6) 0.002(5) -0.005(5) -0.016(6) C66 0.054(8) 0.058(9) 0.069(9) 0.012(7) -0.001(6) -0.017(7) C67 0.040(8) 0.097(13) 0.107(12) 0.006(8) -0.006(8) -0.031(10) C68 0.033(7) 0.123(16) 0.108(12) 0.013(9) -0.003(7) -0.035(11) C69 0.039(7) 0.090(12) 0.092(10) -0.009(7) 0.021(7) -0.019(9) C70 0.048(7) 0.085(11) 0.041(6) 0.001(7) 0.021(5) -0.007(6) C71 0.041(7) 0.084(11) 0.064(8) -0.005(7) 0.022(6) -0.004(7) C72 0.071(4) 0.070(4) 0.070(4) -0.0014(10) 0.0176(12) 0.0002(10) C73 0.062(3) 0.062(3) 0.063(3) -0.0001(10) 0.0130(12) 0.0006(10) C74 0.065(8) 0.043(7) 0.045(6) 0.015(6) -0.005(5) -0.013(5) C75 0.033(6) 0.063(9) 0.048(7) 0.005(5) 0.004(5) -0.022(6) C76 0.068(9) 0.090(12) 0.068(9) 0.033(8) -0.004(7) -0.021(7) C77 0.039(7) 0.116(14) 0.081(10) 0.009(8) 0.005(7) -0.029(10) C78 0.039(7) 0.115(15) 0.096(11) -0.007(8) 0.034(7) -0.041(10) C79 0.052(8) 0.084(11) 0.078(9) -0.016(8) 0.020(7) -0.027(8) C80 0.039(6) 0.064(9) 0.054(7) 0.001(6) -0.002(5) -0.021(6) C81 0.031(5) 0.043(7) 0.042(6) 0.005(5) 0.001(4) -0.009(5) C82 0.046(6) 0.045(7) 0.050(7) 0.008(6) 0.003(5) 0.003(5) C83 0.046(7) 0.104(12) 0.056(8) 0.029(8) -0.007(6) 0.010(8) C84 0.031(6) 0.106(12) 0.058(7) 0.015(7) 0.001(5) -0.002(7) C85 0.035(6) 0.066(9) 0.065(7) -0.009(6) 0.014(5) 0.001(6) C86 0.035(5) 0.051(8) 0.040(6) 0.001(5) 0.011(4) -0.003(5) C87 0.050(8) 0.045(7) 0.044(7) -0.003(6) 0.017(6) -0.002(5) C88 0.054(3) 0.054(3) 0.054(3) -0.0006(10) 0.0107(11) 0.001(1) C89 0.080(5) 0.080(5) 0.082(5) -0.0001(10) 0.0169(14) -0.0005(10) C90 0.047(6) 0.062(8) 0.042(6) 0.002(6) 0.016(5) 0.006(5) C91 0.047(7) 0.039(7) 0.044(6) 0.003(5) 0.006(5) -0.007(5) C92 0.057(8) 0.077(10) 0.067(9) 0.022(7) -0.008(6) 0.003(7) C93 0.044(7) 0.115(14) 0.069(9) 0.021(8) -0.020(6) -0.034(9) C94 0.032(6) 0.07(1) 0.100(11) 0.008(6) 0.003(7) -0.018(8) C95 0.040(7) 0.079(10) 0.071(8) -0.005(6) 0.012(6) -0.005(7) C96 0.029(5) 0.048(7) 0.039(6) 0.002(5) 0.007(4) -0.016(5) Er1 0.0374(3) 0.0305(3) 0.0413(3) 0.0022(2) 0.0109(2) 0.0000(2) Er2 0.0281(3) 0.0320(2) 0.0328(2) 0.0011(2) 0.00465(18) -0.0009(2) Er3 0.0341(3) 0.0314(3) 0.0343(3) 0.0007(2) 0.00158(19) 0.0026(2) Er4 0.0316(3) 0.0351(3) 0.0329(2) -0.0020(2) 0.0022(2) -0.0020(2) N1 0.061(6) 0.049(6) 0.061(6) 0.016(5) 0.032(5) 0.018(5) N2 0.061(6) 0.050(6) 0.043(5) 0.009(5) 0.007(5) 0.000(4) N3 0.048(6) 0.067(7) 0.055(6) -0.006(5) 0.002(5) -0.022(5) N4 0.047(5) 0.066(7) 0.032(5) 0.015(5) 0.012(4) -0.007(4) N5 0.044(5) 0.039(5) 0.054(5) 0.001(4) 0.007(4) -0.007(4) N6 0.048(5) 0.045(6) 0.036(5) 0.007(4) 0.001(4) -0.009(4) N7 0.058(6) 0.069(8) 0.039(5) -0.017(5) 0.011(4) 0.010(5) N8 0.062(6) 0.039(5) 0.043(5) 0.012(5) -0.009(4) 0.001(4) N9 0.049(5) 0.048(6) 0.035(4) -0.005(4) 0.018(4) -0.001(4) N10 0.044(5) 0.036(5) 0.055(5) -0.006(4) 0.005(4) 0.006(4) N11 0.039(5) 0.063(7) 0.076(7) -0.016(5) 0.003(5) 0.034(5) N12 0.035(5) 0.056(6) 0.042(5) 0.002(4) 0.013(4) -0.002(4) O1 0.034(4) 0.048(5) 0.088(6) 0.001(4) 0.022(4) -0.005(4) O2 0.043(4) 0.044(5) 0.043(4) -0.001(3) 0.009(3) -0.003(3) O3 0.036(4) 0.032(4) 0.064(5) 0.010(3) 0.017(3) 0.007(3) O4 0.040(4) 0.067(6) 0.056(5) -0.005(4) 0.018(3) -0.004(4) O5 0.024(3) 0.039(4) 0.041(4) 0.003(3) 0.009(3) 0.003(3) O6 0.031(4) 0.054(5) 0.046(4) 0.002(3) -0.001(3) -0.005(3) O7 0.038(4) 0.047(5) 0.057(4) 0.003(3) 0.008(3) 0.000(4) O8 0.036(4) 0.035(4) 0.065(5) -0.002(3) -0.004(3) 0.004(3) O9 0.030(3) 0.047(5) 0.039(4) 0.001(3) 0.005(3) -0.005(3) O10 0.043(4) 0.049(5) 0.055(4) -0.006(4) 0.008(3) 0.005(4) O11 0.028(3) 0.041(4) 0.035(3) 0.000(3) 0.002(3) 0.000(3) O12 0.038(4) 0.047(5) 0.042(4) -0.003(3) 0.001(3) -0.005(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 O1 . . 1.306(13) no C1 C6 . . 1.397(19) no C1 C2 . . 1.398(18) no C2 C3 . . 1.38(2) no C2 H2 . . 0.9300 no C3 C4 . . 1.34(3) no C3 H3 . . 0.9300 no C4 C5 . . 1.35(3) no C4 H4 . . 0.9300 no C5 C6 . . 1.42(2) no C5 H5 . . 0.9300 no C6 C7 . . 1.47(2) no C7 N1 . . 1.272(19) no C7 H7 . . 0.9300 no C8 C9 . . 1.43(2) no C8 N1 . . 1.500(17) no C8 H8A . . 0.9700 no C8 H8B . . 0.9700 no C9 N2 . . 1.438(17) no C9 H9A . . 0.9700 no C9 H9B . . 0.9700 no C10 N2 . . 1.292(15) no C10 C11 . . 1.421(18) no C10 H10 . . 0.9300 no C11 C12 . . 1.407(17) no C11 C16 . . 1.446(17) no C12 C13 . . 1.36(2) no C12 H12 . . 0.9300 no C13 C14 . . 1.37(2) no C13 H13 . . 0.9300 no C14 C15 . . 1.347(17) no C14 H14 . . 0.9300 no C15 C16 . . 1.429(18) no C15 H15 . . 0.9300 no C16 O2 . . 1.310(12) no C17 C18 . . 1.360(18) no C17 O3 . . 1.363(11) no C17 C22 . . 1.408(17) no C18 C19 . . 1.40(2) no C18 H18 . . 0.9300 no C19 C20 . . 1.37(2) no C19 H19 . . 0.9300 no C20 C21 . . 1.35(2) no C20 H20 . . 0.9300 no C21 C22 . . 1.387(16) no C21 H21 . . 0.9300 no C22 C23 . . 1.428(19) no C23 N3 . . 1.302(15) no C23 H23 . . 0.9300 no C24 C25 . . 1.482(17) no C24 N3 . . 1.500(14) no C24 H24A . . 0.9700 no C24 H24B . . 0.9700 no C25 N4 . . 1.523(15) no C25 H25A . . 0.9700 no C25 H25B . . 0.9700 no C26 N4 . . 1.251(15) no C26 C27 . . 1.52(2) no C26 H26 . . 0.9300 no C27 C32 . . 1.363(19) no C27 C28 . . 1.425(19) no C28 C29 . . 1.39(3) no C28 H28 . . 0.9300 no C29 C30 . . 1.39(3) no C29 H29 . . 0.9300 no C30 C31 . . 1.39(2) no C30 H30 . . 0.9300 no C31 C32 . . 1.410(19) no C31 H31 . . 0.9300 no C32 O4 . . 1.338(15) no C33 O5 . . 1.338(11) no C33 C34 . . 1.356(16) no C33 C38 . . 1.412(16) no C34 C35 . . 1.407(17) no C34 H34 . . 0.9300 no C35 C36 . . 1.37(2) no C35 H35 . . 0.9300 no C36 C37 . . 1.38(2) no C36 H36 . . 0.9300 no C37 C38 . . 1.396(16) no C37 H37 . . 0.9300 no C38 C39 . . 1.481(17) no C39 N6 . . 1.258(14) no C39 H39 . . 0.9300 no C40 N6 . . 1.603(11) no C40 C41 . . 1.605(14) no C40 H40A . . 0.9700 no C40 H40B . . 0.9700 no C41 N5 . . 1.498(13) no C41 H41A . . 0.9700 no C41 H41B . . 0.9700 no C42 N5 . . 1.279(13) no C42 C43 . . 1.442(15) no C42 H42 . . 0.9300 no C43 C48 . . 1.398(16) no C43 C44 . . 1.424(15) no C44 C45 . . 1.372(18) no C44 H44 . . 0.9300 no C45 C46 . . 1.39(2) no C45 H45 . . 0.9300 no C46 C47 . . 1.384(17) no C46 H46 . . 0.9300 no C47 C48 . . 1.415(14) no C47 H47 . . 0.9300 no C48 O6 . . 1.311(12) no C49 O7 . . 1.332(14) no C49 C54 . . 1.37(2) no C49 C50 . . 1.425(18) no C50 C51 . . 1.39(2) no C50 H50 . . 0.9300 no C51 C52 . . 1.39(3) no C51 H51 . . 0.9300 no C52 C53 . . 1.35(3) no C52 H52 . . 0.9300 no C53 C54 . . 1.41(2) no C53 H53 . . 0.9300 no C54 C55 . . 1.43(2) no C55 N7 . . 1.280(16) no C55 H55 . . 0.9300 no C56 C57 . . 1.495(19) no C56 N7 . . 1.495(18) no C56 H56A . . 0.9700 no C56 H56B . . 0.9700 no C57 N8 . . 1.485(15) no C57 H57A . . 0.9700 no C57 H57B . . 0.9700 no C58 N8 . . 1.264(18) no C58 C59 . . 1.41(2) no C58 H58 . . 0.9300 no C59 C60 . . 1.406(18) no C59 C64 . . 1.439(18) no C60 C61 . . 1.32(3) no C60 H60 . . 0.9300 no C61 C62 . . 1.37(3) no C61 H61 . . 0.9300 no C62 C63 . . 1.37(2) no C62 H62 . . 0.9300 no C63 C64 . . 1.379(18) no C63 H63 . . 0.9300 no C64 O8 . . 1.325(12) no C65 C66 . . 1.344(17) no C65 O9 . . 1.365(12) no C65 C70 . . 1.406(18) no C66 C67 . . 1.379(19) no C66 H66 . . 0.9300 no C67 C68 . . 1.35(2) no C67 H67 . . 0.9300 no C68 C69 . . 1.41(2) no C68 H68 . . 0.9300 no C69 C70 . . 1.419(17) no C69 H69 . . 0.9300 no C70 C71 . . 1.47(2) no C71 N9 . . 1.282(15) no C71 H71 . . 0.9300 no C72 C73 . . 1.502(9) no C72 N9 . . 1.525(9) no C72 H72A . . 0.9700 no C72 H72B . . 0.9700 no C73 N10 . . 1.488(15) no C73 H73A . . 0.9700 no C73 H73B . . 0.9700 no C74 N10 . . 1.281(14) no C74 C75 . . 1.455(17) no C74 H74 . . 0.9300 no C75 C80 . . 1.378(18) no C75 C76 . . 1.414(17) no C76 C77 . . 1.39(2) no C76 H76 . . 0.9300 no C77 C78 . . 1.36(2) no C77 H77 . . 0.9300 no C78 C79 . . 1.36(2) no C78 H78 . . 0.9300 no C79 C80 . . 1.415(18) no C79 H79 . . 0.9300 no C80 O10 . . 1.318(14) no C81 O11 . . 1.328(11) no C81 C82 . . 1.376(15) no C81 C86 . . 1.410(15) no C82 C83 . . 1.373(17) no C82 H82 . . 0.9300 no C83 C84 . . 1.39(2) no C83 H83 . . 0.9300 no C84 C85 . . 1.348(17) no C84 H84 . . 0.9300 no C85 C86 . . 1.431(14) no C85 H85 . . 0.9300 no C86 C87 . . 1.447(15) no C87 N11 . . 1.236(15) no C87 H87 . . 0.9300 no C88 N11 . . 1.498(14) no C88 C89 . . 1.527(9) no C88 H88A . . 0.9700 no C88 H88B . . 0.9700 no C89 N12 . . 1.574(18) no C89 H89A . . 0.9700 no C89 H89B . . 0.9700 no C90 N12 . . 1.280(13) no C90 C91 . . 1.448(16) no C90 H90 . . 0.9300 no C91 C96 . . 1.398(16) no C91 C92 . . 1.423(16) no C92 C93 . . 1.40(2) no C92 H92 . . 0.9300 no C93 C94 . . 1.39(2) no C93 H93 . . 0.9300 no C94 C95 . . 1.337(17) no C94 H94 . . 0.9300 no C95 C96 . . 1.407(17) no C95 H95 . . 0.9300 no C96 O12 . . 1.311(11) no Er1 O1 . . 2.164(8) no Er1 O2 . . 2.167(7) no Er1 O5 . . 2.299(6) no Er1 O3 . . 2.327(7) no Er1 N2 . . 2.376(9) no Er1 N1 . . 2.436(9) no Er1 N3 . . 2.671(9) no Er1 Er2 . . 3.6206(8) no Er2 O4 . . 2.139(8) no Er2 O6 . . 2.193(6) no Er2 O5 . . 2.307(6) no Er2 O3 . . 2.348(7) no Er2 N5 . . 2.436(9) no Er2 N4 . . 2.460(8) no Er2 N6 . . 2.504(8) no Er2 N3 . . 2.83(1) no Er3 O8 . . 2.154(7) no Er3 O7 . . 2.165(7) no Er3 O9 . . 2.275(6) no Er3 O11 . . 2.313(7) no Er3 N7 . . 2.376(9) no Er3 N8 . . 2.442(8) no Er3 N11 . . 2.865(11) no Er3 Er4 . . 3.6264(8) no Er4 O12 . . 2.179(6) no Er4 O10 . . 2.207(8) no Er4 O9 . . 2.302(7) no Er4 O11 . . 2.347(6) no Er4 N10 . . 2.446(8) no Er4 N12 . . 2.502(9) no Er4 N9 . . 2.518(8) no Er4 N11 . . 2.719(10) no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 C6 . . . 121.7(13) no O1 C1 C2 . . . 121.8(14) no C6 C1 C2 . . . 116.4(13) no C3 C2 C1 . . . 119.3(17) no C3 C2 H2 . . . 120.30 no C1 C2 H2 . . . 120.30 no C4 C3 C2 . . . 124.7(19) no C4 C3 H3 . . . 117.70 no C2 C3 H3 . . . 117.70 no C3 C4 C5 . . . 116.8(16) no C3 C4 H4 . . . 121.60 no C5 C4 H4 . . . 121.60 no C4 C5 C6 . . . 121.8(18) no C4 C5 H5 . . . 119.10 no C6 C5 H5 . . . 119.10 no C1 C6 C5 . . . 120.4(16) no C1 C6 C7 . . . 121.9(12) no C5 C6 C7 . . . 117.7(15) no N1 C7 C6 . . . 127.7(13) no N1 C7 H7 . . . 116.10 no C6 C7 H7 . . . 116.10 no C9 C8 N1 . . . 111.4(11) no C9 C8 H8A . . . 109.30 no N1 C8 H8A . . . 109.30 no C9 C8 H8B . . . 109.30 no N1 C8 H8B . . . 109.30 no H8A C8 H8B . . . 108.00 no C8 C9 N2 . . . 110.3(13) no C8 C9 H9A . . . 109.60 no N2 C9 H9A . . . 109.60 no C8 C9 H9B . . . 109.60 no N2 C9 H9B . . . 109.60 no H9A C9 H9B . . . 108.10 no N2 C10 C11 . . . 129.3(11) no N2 C10 H10 . . . 115.30 no C11 C10 H10 . . . 115.30 no C12 C11 C10 . . . 121.0(12) no C12 C11 C16 . . . 117.9(13) no C10 C11 C16 . . . 120.9(11) no C13 C12 C11 . . . 122.6(14) no C13 C12 H12 . . . 118.70 no C11 C12 H12 . . . 118.70 no C12 C13 C14 . . . 119.1(13) no C12 C13 H13 . . . 120.50 no C14 C13 H13 . . . 120.50 no C15 C14 C13 . . . 122.0(15) no C15 C14 H14 . . . 119.00 no C13 C14 H14 . . . 119.00 no C14 C15 C16 . . . 121.6(15) no C14 C15 H15 . . . 119.20 no C16 C15 H15 . . . 119.20 no O2 C16 C15 . . . 121.2(12) no O2 C16 C11 . . . 122.1(11) no C15 C16 C11 . . . 116.7(11) no C18 C17 O3 . . . 119.9(11) no C18 C17 C22 . . . 118.0(11) no O3 C17 C22 . . . 122.1(11) no C17 C18 C19 . . . 122.0(16) no C17 C18 H18 . . . 119.00 no C19 C18 H18 . . . 119.00 no C20 C19 C18 . . . 119.0(16) no C20 C19 H19 . . . 120.50 no C18 C19 H19 . . . 120.50 no C21 C20 C19 . . . 120.2(13) no C21 C20 H20 . . . 119.90 no C19 C20 H20 . . . 119.90 no C20 C21 C22 . . . 121.3(15) no C20 C21 H21 . . . 119.30 no C22 C21 H21 . . . 119.30 no C21 C22 C17 . . . 119.5(13) no C21 C22 C23 . . . 118.4(13) no C17 C22 C23 . . . 122.0(11) no N3 C23 C22 . . . 125.2(11) no N3 C23 H23 . . . 117.40 no C22 C23 H23 . . . 117.40 no C25 C24 N3 . . . 109.5(10) no C25 C24 H24A . . . 109.80 no N3 C24 H24A . . . 109.80 no C25 C24 H24B . . . 109.80 no N3 C24 H24B . . . 109.80 no H24A C24 H24B . . . 108.20 no C24 C25 N4 . . . 107.7(9) no C24 C25 H25A . . . 110.20 no N4 C25 H25A . . . 110.20 no C24 C25 H25B . . . 110.20 no N4 C25 H25B . . . 110.20 no H25A C25 H25B . . . 108.50 no N4 C26 C27 . . . 127.1(12) no N4 C26 H26 . . . 116.40 no C27 C26 H26 . . . 116.40 no C32 C27 C28 . . . 122.1(16) no C32 C27 C26 . . . 122.5(12) no C28 C27 C26 . . . 115.4(16) no C29 C28 C27 . . . 118.3(19) no C29 C28 H28 . . . 120.80 no C27 C28 H28 . . . 120.80 no C28 C29 C30 . . . 120.2(15) no C28 C29 H29 . . . 119.90 no C30 C29 H29 . . . 119.90 no C29 C30 C31 . . . 120.3(17) no C29 C30 H30 . . . 119.90 no C31 C30 H30 . . . 119.90 no C30 C31 C32 . . . 120.5(18) no C30 C31 H31 . . . 119.70 no C32 C31 H31 . . . 119.70 no O4 C32 C27 . . . 122.3(12) no O4 C32 C31 . . . 119.1(14) no C27 C32 C31 . . . 118.4(14) no O5 C33 C34 . . . 120.3(10) no O5 C33 C38 . . . 121.3(10) no C34 C33 C38 . . . 118.4(10) no C33 C34 C35 . . . 122.7(12) no C33 C34 H34 . . . 118.70 no C35 C34 H34 . . . 118.70 no C36 C35 C34 . . . 118.0(13) no C36 C35 H35 . . . 121.00 no C34 C35 H35 . . . 121.00 no C35 C36 C37 . . . 121.1(12) no C35 C36 H36 . . . 119.50 no C37 C36 H36 . . . 119.50 no C36 C37 C38 . . . 120.3(14) no C36 C37 H37 . . . 119.80 no C38 C37 H37 . . . 119.80 no C37 C38 C33 . . . 119.4(12) no C37 C38 C39 . . . 116.9(12) no C33 C38 C39 . . . 123.4(10) no N6 C39 C38 . . . 126.(1) no N6 C39 H39 . . . 117.00 no C38 C39 H39 . . . 117.00 no N6 C40 C41 . . . 98.6(7) no N6 C40 H40A . . . 112.10 no C41 C40 H40A . . . 112.10 no N6 C40 H40B . . . 112.10 no C41 C40 H40B . . . 112.10 no H40A C40 H40B . . . 109.70 no N5 C41 C40 . . . 99.7(8) no N5 C41 H41A . . . 111.80 no C40 C41 H41A . . . 111.80 no N5 C41 H41B . . . 111.80 no C40 C41 H41B . . . 111.80 no H41A C41 H41B . . . 109.60 no N5 C42 C43 . . . 127.5(11) no N5 C42 H42 . . . 116.30 no C43 C42 H42 . . . 116.30 no C48 C43 C44 . . . 121.1(11) no C48 C43 C42 . . . 121.9(10) no C44 C43 C42 . . . 116.8(11) no C45 C44 C43 . . . 119.6(13) no C45 C44 H44 . . . 120.20 no C43 C44 H44 . . . 120.20 no C44 C45 C46 . . . 119.9(12) no C44 C45 H45 . . . 120.10 no C46 C45 H45 . . . 120.10 no C47 C46 C45 . . . 121.1(12) no C47 C46 H46 . . . 119.40 no C45 C46 H46 . . . 119.40 no C46 C47 C48 . . . 120.8(13) no C46 C47 H47 . . . 119.60 no C48 C47 H47 . . . 119.60 no O6 C48 C43 . . . 123.9(10) no O6 C48 C47 . . . 118.7(11) no C43 C48 C47 . . . 117.5(10) no O7 C49 C54 . . . 123.5(12) no O7 C49 C50 . . . 117.5(13) no C54 C49 C50 . . . 118.9(13) no C51 C50 C49 . . . 119.5(16) no C51 C50 H50 . . . 120.20 no C49 C50 H50 . . . 120.20 no C52 C51 C50 . . . 121.2(16) no C52 C51 H51 . . . 119.40 no C50 C51 H51 . . . 119.40 no C53 C52 C51 . . . 118.3(17) no C53 C52 H52 . . . 120.90 no C51 C52 H52 . . . 120.90 no C52 C53 C54 . . . 122.6(19) no C52 C53 H53 . . . 118.70 no C54 C53 H53 . . . 118.70 no C49 C54 C53 . . . 119.5(16) no C49 C54 C55 . . . 123.5(12) no C53 C54 C55 . . . 116.9(16) no N7 C55 C54 . . . 126.0(13) no N7 C55 H55 . . . 117.00 no C54 C55 H55 . . . 117.00 no C57 C56 N7 . . . 104.6(12) no C57 C56 H56A . . . 110.80 no N7 C56 H56A . . . 110.80 no C57 C56 H56B . . . 110.80 no N7 C56 H56B . . . 110.80 no H56A C56 H56B . . . 108.90 no N8 C57 C56 . . . 113.4(10) no N8 C57 H57A . . . 108.90 no C56 C57 H57A . . . 108.90 no N8 C57 H57B . . . 108.90 no C56 C57 H57B . . . 108.90 no H57A C57 H57B . . . 107.70 no N8 C58 C59 . . . 128.2(13) no N8 C58 H58 . . . 115.90 no C59 C58 H58 . . . 115.90 no C60 C59 C58 . . . 120.0(14) no C60 C59 C64 . . . 116.4(15) no C58 C59 C64 . . . 123.6(11) no C61 C60 C59 . . . 125.0(18) no C61 C60 H60 . . . 117.50 no C59 C60 H60 . . . 117.50 no C60 C61 C62 . . . 117.1(15) no C60 C61 H61 . . . 121.50 no C62 C61 H61 . . . 121.50 no C63 C62 C61 . . . 123.1(17) no C63 C62 H62 . . . 118.40 no C61 C62 H62 . . . 118.40 no C62 C63 C64 . . . 120.0(16) no C62 C63 H63 . . . 120.00 no C64 C63 H63 . . . 120.00 no O8 C64 C63 . . . 121.1(13) no O8 C64 C59 . . . 120.4(12) no C63 C64 C59 . . . 118.4(12) no C66 C65 O9 . . . 120.7(13) no C66 C65 C70 . . . 120.0(12) no O9 C65 C70 . . . 119.2(11) no C65 C66 C67 . . . 121.8(16) no C65 C66 H66 . . . 119.10 no C67 C66 H66 . . . 119.10 no C68 C67 C66 . . . 120.0(16) no C68 C67 H67 . . . 120.00 no C66 C67 H67 . . . 120.00 no C67 C68 C69 . . . 120.9(14) no C67 C68 H68 . . . 119.50 no C69 C68 H68 . . . 119.50 no C68 C69 C70 . . . 118.3(15) no C68 C69 H69 . . . 120.80 no C70 C69 H69 . . . 120.80 no C65 C70 C69 . . . 118.8(13) no C65 C70 C71 . . . 125.2(11) no C69 C70 C71 . . . 115.9(14) no N9 C71 C70 . . . 125.8(12) no N9 C71 H71 . . . 117.10 no C70 C71 H71 . . . 117.10 no C73 C72 N9 . . . 104.2(9) no C73 C72 H72A . . . 110.90 no N9 C72 H72A . . . 110.90 no C73 C72 H72B . . . 110.90 no N9 C72 H72B . . . 110.90 no H72A C72 H72B . . . 108.90 no N10 C73 C72 . . . 110.4(10) no N10 C73 H73A . . . 109.60 no C72 C73 H73A . . . 109.60 no N10 C73 H73B . . . 109.60 no C72 C73 H73B . . . 109.60 no H73A C73 H73B . . . 108.10 no N10 C74 C75 . . . 126.2(11) no N10 C74 H74 . . . 116.90 no C75 C74 H74 . . . 116.90 no C80 C75 C76 . . . 121.1(13) no C80 C75 C74 . . . 122.4(10) no C76 C75 C74 . . . 116.3(13) no C77 C76 C75 . . . 119.8(15) no C77 C76 H76 . . . 120.10 no C75 C76 H76 . . . 120.10 no C78 C77 C76 . . . 118.7(14) no C78 C77 H77 . . . 120.60 no C76 C77 H77 . . . 120.60 no C77 C78 C79 . . . 122.2(15) no C77 C78 H78 . . . 118.90 no C79 C78 H78 . . . 118.90 no C78 C79 C80 . . . 120.8(16) no C78 C79 H79 . . . 119.60 no C80 C79 H79 . . . 119.60 no O10 C80 C75 . . . 123.2(12) no O10 C80 C79 . . . 119.7(14) no C75 C80 C79 . . . 117.1(12) no O11 C81 C82 . . . 122.9(11) no O11 C81 C86 . . . 119.4(9) no C82 C81 C86 . . . 117.7(10) no C83 C82 C81 . . . 122.5(13) no C83 C82 H82 . . . 118.80 no C81 C82 H82 . . . 118.80 no C82 C83 C84 . . . 120.1(12) no C82 C83 H83 . . . 119.90 no C84 C83 H83 . . . 119.90 no C85 C84 C83 . . . 119.6(11) no C85 C84 H84 . . . 120.20 no C83 C84 H84 . . . 120.20 no C84 C85 C86 . . . 120.9(12) no C84 C85 H85 . . . 119.50 no C86 C85 H85 . . . 119.50 no C81 C86 C85 . . . 119.1(10) no C81 C86 C87 . . . 122.4(10) no C85 C86 C87 . . . 118.5(11) no N11 C87 C86 . . . 126.5(11) no N11 C87 H87 . . . 116.80 no C86 C87 H87 . . . 116.80 no N11 C88 C89 . . . 113.5(11) no N11 C88 H88A . . . 108.90 no C89 C88 H88A . . . 108.90 no N11 C88 H88B . . . 108.90 no C89 C88 H88B . . . 108.90 no H88A C88 H88B . . . 107.70 no C88 C89 N12 . . . 102.6(10) no C88 C89 H89A . . . 111.20 no N12 C89 H89A . . . 111.20 no C88 C89 H89B . . . 111.20 no N12 C89 H89B . . . 111.20 no H89A C89 H89B . . . 109.20 no N12 C90 C91 . . . 125.0(11) no N12 C90 H90 . . . 117.50 no C91 C90 H90 . . . 117.50 no C96 C91 C92 . . . 118.3(12) no C96 C91 C90 . . . 125.5(10) no C92 C91 C90 . . . 116.0(12) no C93 C92 C91 . . . 121.0(14) no C93 C92 H92 . . . 119.50 no C91 C92 H92 . . . 119.50 no C94 C93 C92 . . . 118.7(11) no C94 C93 H93 . . . 120.60 no C92 C93 H93 . . . 120.60 no C95 C94 C93 . . . 120.8(14) no C95 C94 H94 . . . 119.60 no C93 C94 H94 . . . 119.60 no C94 C95 C96 . . . 122.6(14) no C94 C95 H95 . . . 118.70 no C96 C95 H95 . . . 118.70 no O12 C96 C91 . . . 121.9(10) no O12 C96 C95 . . . 119.7(11) no C91 C96 C95 . . . 118.4(10) no O1 Er1 O2 . . . 93.6(3) no O1 Er1 O5 . . . 138.6(3) no O2 Er1 O5 . . . 86.4(2) no O1 Er1 O3 . . . 109.0(3) no O2 Er1 O3 . . . 157.3(3) no O5 Er1 O3 . . . 75.5(2) no O1 Er1 N2 . . . 132.0(3) no O2 Er1 N2 . . . 75.4(3) no O5 Er1 N2 . . . 88.0(3) no O3 Er1 N2 . . . 90.1(3) no O1 Er1 N1 . . . 73.9(3) no O2 Er1 N1 . . . 112.2(3) no O5 Er1 N1 . . . 143.3(3) no O3 Er1 N1 . . . 77.1(3) no N2 Er1 N1 . . . 68.1(4) no O1 Er1 N3 . . . 75.6(3) no O2 Er1 N3 . . . 121.3(3) no O5 Er1 N3 . . . 69.4(3) no O3 Er1 N3 . . . 65.1(3) no N2 Er1 N3 . . . 149.5(3) no N1 Er1 N3 . . . 119.0(3) no O1 Er1 Er2 . . . 124.1(2) no O2 Er1 Er2 . . . 124.63(19) no O5 Er1 Er2 . . . 38.26(15) no O3 Er1 Er2 . . . 39.45(17) no N2 Er1 Er2 . . . 98.8(2) no N1 Er1 Er2 . . . 116.1(2) no N3 Er1 Er2 . . . 50.8(2) no O4 Er2 O6 . . . 105.9(3) no O4 Er2 O5 . . . 99.9(3) no O6 Er2 O5 . . . 141.2(3) no O4 Er2 O3 . . . 153.8(3) no O6 Er2 O3 . . . 92.6(3) no O5 Er2 O3 . . . 74.9(2) no O4 Er2 N5 . . . 83.5(3) no O6 Er2 N5 . . . 73.9(3) no O5 Er2 N5 . . . 138.4(3) no O3 Er2 N5 . . . 84.1(3) no O4 Er2 N4 . . . 75.0(3) no O6 Er2 N4 . . . 81.5(3) no O5 Er2 N4 . . . 77.7(3) no O3 Er2 N4 . . . 127.0(3) no N5 Er2 N4 . . . 141.3(3) no O4 Er2 N6 . . . 76.1(3) no O6 Er2 N6 . . . 142.3(3) no O5 Er2 N6 . . . 71.7(3) no O3 Er2 N6 . . . 77.9(3) no N5 Er2 N6 . . . 68.9(3) no N4 Er2 N6 . . . 133.1(3) no O4 Er2 N3 . . . 139.9(3) no O6 Er2 N3 . . . 75.3(3) no O5 Er2 N3 . . . 66.3(3) no O3 Er2 N3 . . . 62.2(3) no N5 Er2 N3 . . . 132.5(3) no N4 Er2 N3 . . . 65.4(3) no N6 Er2 N3 . . . 127.6(3) no O4 Er2 Er1 . . . 137.2(2) no O6 Er2 Er1 . . . 114.4(2) no O5 Er2 Er1 . . . 38.09(16) no O3 Er2 Er1 . . . 39.04(16) no N5 Er2 Er1 . . . 120.5(2) no N4 Er2 Er1 . . . 96.6(2) no N6 Er2 Er1 . . . 80.6(2) no N3 Er2 Er1 . . . 47.0(2) no O8 Er3 O7 . . . 93.9(3) no O8 Er3 O9 . . . 134.9(3) no O7 Er3 O9 . . . 87.3(3) no O8 Er3 O11 . . . 106.1(3) no O7 Er3 O11 . . . 159.6(3) no O9 Er3 O11 . . . 75.7(2) no O8 Er3 N7 . . . 131.3(3) no O7 Er3 N7 . . . 74.8(3) no O9 Er3 N7 . . . 92.4(3) no O11 Er3 N7 . . . 94.4(3) no O8 Er3 N8 . . . 74.3(3) no O7 Er3 N8 . . . 112.5(3) no O9 Er3 N8 . . . 145.2(3) no O11 Er3 N8 . . . 77.8(3) no N7 Er3 N8 . . . 67.5(3) no O8 Er3 N11 . . . 76.0(3) no O7 Er3 N11 . . . 121.5(3) no O9 Er3 N11 . . . 65.5(3) no O11 Er3 N11 . . . 61.5(3) no N7 Er3 N11 . . . 149.9(3) no N8 Er3 N11 . . . 119.1(3) no O8 Er3 Er4 . . . 121.7(2) no O7 Er3 Er4 . . . 125.15(19) no O9 Er3 Er4 . . . 37.86(18) no O11 Er3 Er4 . . . 39.25(14) no N7 Er3 Er4 . . . 102.2(3) no N8 Er3 Er4 . . . 116.4(2) no N11 Er3 Er4 . . . 47.8(2) no O12 Er4 O10 . . . 107.0(3) no O12 Er4 O9 . . . 97.9(2) no O10 Er4 O9 . . . 143.4(3) no O12 Er4 O11 . . . 151.6(3) no O10 Er4 O11 . . . 93.8(2) no O9 Er4 O11 . . . 74.5(2) no O12 Er4 N10 . . . 84.5(3) no O10 Er4 N10 . . . 72.4(3) no O9 Er4 N10 . . . 137.6(3) no O11 Er4 N10 . . . 83.5(3) no O12 Er4 N12 . . . 73.8(3) no O10 Er4 N12 . . . 82.4(3) no O9 Er4 N12 . . . 79.2(3) no O11 Er4 N12 . . . 129.3(3) no N10 Er4 N12 . . . 140.2(3) no O12 Er4 N9 . . . 74.7(3) no O10 Er4 N9 . . . 140.3(3) no O9 Er4 N9 . . . 71.7(3) no O11 Er4 N9 . . . 76.9(2) no N10 Er4 N9 . . . 68.3(3) no N12 Er4 N9 . . . 133.1(3) no O12 Er4 N11 . . . 139.6(3) no O10 Er4 N11 . . . 75.9(3) no O9 Er4 N11 . . . 67.9(3) no O11 Er4 N11 . . . 63.6(3) no N10 Er4 N11 . . . 132.0(3) no N12 Er4 N11 . . . 66.6(3) no N9 Er4 N11 . . . 129.1(3) no O12 Er4 Er3 . . . 133.54(19) no O10 Er4 Er3 . . . 118.1(2) no O9 Er4 Er3 . . . 37.33(15) no O11 Er4 Er3 . . . 38.56(16) no N10 Er4 Er3 . . . 118.5(2) no N12 Er4 Er3 . . . 100.4(2) no N9 Er4 Er3 . . . 77.79(19) no N11 Er4 Er3 . . . 51.3(2) no C7 N1 C8 . . . 118.8(12) no C7 N1 Er1 . . . 126.7(10) no C8 N1 Er1 . . . 114.1(8) no C10 N2 C9 . . . 121.2(11) no C10 N2 Er1 . . . 128.7(8) no C9 N2 Er1 . . . 109.8(8) no C23 N3 C24 . . . 117.4(10) no C23 N3 Er1 . . . 111.7(9) no C24 N3 Er1 . . . 121.6(7) no C23 N3 Er2 . . . 109.0(8) no C24 N3 Er2 . . . 108.3(7) no Er1 N3 Er2 . . . 82.3(2) no C26 N4 C25 . . . 118.(1) no C26 N4 Er2 . . . 126.7(9) no C25 N4 Er2 . . . 115.3(7) no C42 N5 C41 . . . 117.4(10) no C42 N5 Er2 . . . 129.0(8) no C41 N5 Er2 . . . 113.5(6) no C39 N6 C40 . . . 126.5(8) no C39 N6 Er2 . . . 125.1(7) no C40 N6 Er2 . . . 108.4(5) no C55 N7 C56 . . . 119.7(11) no C55 N7 Er3 . . . 130.6(9) no C56 N7 Er3 . . . 109.7(8) no C58 N8 C57 . . . 117.7(11) no C58 N8 Er3 . . . 127.6(10) no C57 N8 Er3 . . . 114.2(7) no C71 N9 C72 . . . 120.3(10) no C71 N9 Er4 . . . 123.6(8) no C72 N9 Er4 . . . 114.9(7) no C74 N10 C73 . . . 116.5(10) no C74 N10 Er4 . . . 130.1(8) no C73 N10 Er4 . . . 113.1(7) no C87 N11 C88 . . . 120.1(10) no C87 N11 Er4 . . . 113.3(8) no C88 N11 Er4 . . . 109.9(6) no C87 N11 Er3 . . . 107.1(8) no C88 N11 Er3 . . . 119.1(7) no Er4 N11 Er3 . . . 80.9(2) no C90 N12 C89 . . . 113.6(10) no C90 N12 Er4 . . . 128.8(8) no C89 N12 Er4 . . . 117.5(7) no C1 O1 Er1 . . . 136.5(8) no C16 O2 Er1 . . . 140.1(8) no C17 O3 Er1 . . . 115.4(6) no C17 O3 Er2 . . . 117.7(6) no Er1 O3 Er2 . . . 101.5(3) no C32 O4 Er2 . . . 135.9(8) no C33 O5 Er1 . . . 127.5(6) no C33 O5 Er2 . . . 123.1(6) no Er1 O5 Er2 . . . 103.6(2) no C48 O6 Er2 . . . 138.6(7) no C49 O7 Er3 . . . 138.6(8) no C64 O8 Er3 . . . 138.2(8) no C65 O9 Er3 . . . 125.7(6) no C65 O9 Er4 . . . 122.9(7) no Er3 O9 Er4 . . . 104.8(3) no C80 O10 Er4 . . . 139.6(8) no C81 O11 Er3 . . . 118.2(6) no C81 O11 Er4 . . . 118.6(6) no Er3 O11 Er4 . . . 102.2(2) no C96 O12 Er4 . . . 139.1(7) no _database_code_depnum_ccdc_archive 'CCDC 908740' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_yy #TrackingRef 'YY.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H42 N4 O8 Yb2' _chemical_formula_sum 'C42 H42 N4 O8 Yb2' _chemical_formula_weight 1076.88 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.0044(6) _cell_length_b 17.2845(4) _cell_length_c 11.5310(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.002(4) _cell_angle_gamma 90.00 _cell_volume 2128.09(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3465 _cell_measurement_theta_min 3.1599 _cell_measurement_theta_max 29.1397 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.681 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1052 _exptl_absorpt_coefficient_mu 4.422 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3927 _exptl_absorpt_correction_T_max 0.4429 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1954 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9118 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0427 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.17 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3748 _reflns_number_gt 2969 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+1.0277P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3748 _refine_ls_number_parameters 255 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0642 _refine_ls_wR_factor_gt 0.0557 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C 0.3623(5) 0.2440(3) -0.0106(4) 0.0496(14) Uani 1 1 d . . . C2 C 0.2679(6) 0.2781(3) 0.0346(5) 0.0669(17) Uani 1 1 d . . . H2 H 0.2483 0.2568 0.1019 0.080 Uiso 1 1 calc R . . C3 C 0.2038(7) 0.3420(4) -0.0174(5) 0.083(2) Uani 1 1 d . . . H3 H 0.1415 0.3633 0.0147 0.100 Uiso 1 1 calc R . . C4 C 0.2310(7) 0.3750(4) -0.1173(6) 0.093(2) Uani 1 1 d . . . H4 H 0.1890 0.4193 -0.1513 0.111 Uiso 1 1 calc R . . C5 C 0.3202(7) 0.3420(3) -0.1655(5) 0.0744(19) Uani 1 1 d . . . H5 H 0.3375 0.3641 -0.2333 0.089 Uiso 1 1 calc R . . C6 C 0.3869(6) 0.2757(3) -0.1162(4) 0.0519(14) Uani 1 1 d . . . C7 C 0.4754(6) 0.2445(3) -0.1764(4) 0.0541(14) Uani 1 1 d . . . H7 H 0.4838 0.2710 -0.2443 0.065 Uiso 1 1 calc R . . C8 C 0.6266(6) 0.1652(3) -0.2271(5) 0.0658(17) Uani 1 1 d . . . H8A H 0.7110 0.1833 -0.1920 0.079 Uiso 1 1 calc R . . H8B H 0.5968 0.1905 -0.3038 0.079 Uiso 1 1 calc R . . C9 C 0.6273(6) 0.0783(3) -0.2442(5) 0.0670(17) Uani 1 1 d . . . H9A H 0.5450 0.0606 -0.2869 0.080 Uiso 1 1 calc R . . H9B H 0.6871 0.0643 -0.2902 0.080 Uiso 1 1 calc R . . C10 C 0.7540(6) -0.0043(3) -0.1021(5) 0.0601(15) Uani 1 1 d . . . H10 H 0.7955 -0.0140 -0.1619 0.072 Uiso 1 1 calc R . . C11 C 0.7984(6) -0.0439(3) 0.0114(5) 0.0540(14) Uani 1 1 d . . . C12 C 0.9197(6) -0.0758(3) 0.0387(7) 0.0771(19) Uani 1 1 d . . . H12 H 0.9682 -0.0733 -0.0171 0.093 Uiso 1 1 calc R . . C13 C 0.9664(7) -0.1105(4) 0.1462(7) 0.092(2) Uani 1 1 d . . . H13 H 1.0473 -0.1305 0.1643 0.111 Uiso 1 1 calc R . . C14 C 0.8954(8) -0.1161(4) 0.2276(7) 0.097(2) Uani 1 1 d . . . H14 H 0.9284 -0.1398 0.3008 0.116 Uiso 1 1 calc R . . C15 C 0.7767(6) -0.0873(3) 0.2030(6) 0.0705(17) Uani 1 1 d . . . H15 H 0.7299 -0.0916 0.2599 0.085 Uiso 1 1 calc R . . C16 C 0.7244(5) -0.0518(3) 0.0949(5) 0.0520(14) Uani 1 1 d . . . C17 C 0.6964(10) 0.0938(5) 0.4307(6) 0.148(4) Uani 1 1 d . . . H17A H 0.6553 0.1349 0.4623 0.222 Uiso 1 1 calc R . . H17B H 0.7798 0.0873 0.4795 0.222 Uiso 1 1 calc R . . H17C H 0.6502 0.0466 0.4304 0.222 Uiso 1 1 calc R . . C18 C 0.7023(10) 0.1136(4) 0.3030(6) 0.087(2) Uani 1 1 d . . . C19 C 0.8099(9) 0.1480(4) 0.2824(7) 0.099(3) Uani 1 1 d . . . H19 H 0.8758 0.1577 0.3483 0.118 Uiso 1 1 calc R . . C20 C 0.8254(7) 0.1683(3) 0.1724(7) 0.079(2) Uani 1 1 d . . . C21 C 0.9418(7) 0.2114(5) 0.1610(7) 0.134(3) Uani 1 1 d . . . H21A H 0.9509 0.2070 0.0806 0.201 Uiso 1 1 calc R . . H21B H 1.0139 0.1896 0.2152 0.201 Uiso 1 1 calc R . . H21C H 0.9343 0.2650 0.1802 0.201 Uiso 1 1 calc R . . N1 N 0.5444(4) 0.1844(2) -0.1481(3) 0.0495(11) Uani 1 1 d . . . N2 N 0.6624(4) 0.0428(2) -0.1257(4) 0.0518(11) Uani 1 1 d . . . O1 O 0.4266(4) 0.18474(17) 0.0440(3) 0.0541(10) Uani 1 1 d . . . O2 O 0.6062(3) -0.02742(17) 0.0689(3) 0.0490(9) Uani 1 1 d . . . O3 O 0.7471(4) 0.1551(2) 0.0743(4) 0.0709(12) Uani 1 1 d . . . O4 O 0.6064(5) 0.0987(2) 0.2229(3) 0.0728(13) Uani 1 1 d . . . Yb1 Yb 0.56117(2) 0.099464(11) 0.021673(18) 0.04492(9) Uani 1 1 d . . . 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 C1 0.065(4) 0.042(3) 0.042(3) -0.007(2) 0.013(3) -0.002(3) C2 0.083(5) 0.069(4) 0.056(4) 0.005(3) 0.031(3) 0.014(3) C3 0.091(6) 0.094(5) 0.067(4) 0.002(4) 0.024(4) 0.037(4) C4 0.114(7) 0.094(5) 0.075(5) 0.024(4) 0.033(5) 0.058(5) C5 0.099(6) 0.068(4) 0.060(4) 0.019(3) 0.028(4) 0.021(4) C6 0.069(4) 0.046(3) 0.041(3) 0.000(2) 0.014(3) 0.001(3) C7 0.070(4) 0.050(3) 0.047(3) 0.009(3) 0.023(3) -0.002(3) C8 0.080(5) 0.067(3) 0.062(4) 0.021(3) 0.039(3) 0.011(3) C9 0.085(5) 0.068(4) 0.055(4) 0.000(3) 0.031(3) 0.008(3) C10 0.072(4) 0.047(3) 0.071(4) -0.014(3) 0.037(3) -0.013(3) C11 0.056(4) 0.035(3) 0.074(4) 0.004(3) 0.021(3) -0.002(3) C12 0.065(5) 0.069(4) 0.110(5) 0.012(4) 0.047(4) 0.001(4) C13 0.065(5) 0.087(5) 0.127(6) 0.040(5) 0.027(5) 0.022(4) C14 0.090(6) 0.104(5) 0.101(6) 0.043(4) 0.033(5) 0.036(5) C15 0.058(4) 0.074(4) 0.083(4) 0.027(3) 0.023(3) 0.015(3) C16 0.050(4) 0.037(3) 0.069(4) 0.006(3) 0.014(3) 0.004(3) C17 0.217(12) 0.162(8) 0.056(5) 0.019(5) 0.016(6) 0.042(8) C18 0.133(8) 0.074(5) 0.046(4) 0.001(3) 0.006(5) 0.033(5) C19 0.108(7) 0.094(5) 0.074(5) -0.023(4) -0.017(5) 0.013(5) C20 0.070(5) 0.061(4) 0.100(6) -0.030(4) 0.009(5) -0.004(4) C21 0.091(7) 0.132(7) 0.169(8) -0.060(6) 0.013(6) -0.035(6) N1 0.066(3) 0.044(2) 0.047(2) 0.004(2) 0.029(2) -0.005(2) N2 0.065(3) 0.041(2) 0.054(3) 0.000(2) 0.023(2) -0.003(2) O1 0.079(3) 0.0446(18) 0.045(2) 0.0051(16) 0.0287(19) 0.0089(19) O2 0.048(2) 0.0394(17) 0.061(2) 0.0097(16) 0.0148(18) -0.0025(17) O3 0.071(3) 0.066(2) 0.073(3) -0.015(2) 0.013(2) -0.022(2) O4 0.109(4) 0.068(3) 0.042(2) 0.009(2) 0.020(2) 0.011(3) Yb1 0.05909(17) 0.03483(13) 0.04511(15) 0.00262(10) 0.02090(11) -0.00423(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 O1 1.315(6) . ? C1 C2 1.401(7) . ? C1 C6 1.419(7) . ? C2 C3 1.367(7) . ? C2 H2 0.9300 . ? C3 C4 1.382(8) . ? C3 H3 0.9300 . ? C4 C5 1.365(8) . ? C4 H4 0.9300 . ? C5 C6 1.405(7) . ? C5 H5 0.9300 . ? C6 C7 1.432(7) . ? C7 N1 1.280(6) . ? C7 H7 0.9300 . ? C8 N1 1.469(6) . ? C8 C9 1.514(7) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N2 1.462(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N2 1.272(6) . ? C10 C11 1.454(7) . ? C10 H10 0.9300 . ? C11 C12 1.408(8) . ? C11 C16 1.409(7) . ? C12 C13 1.361(8) . ? C12 H12 0.9300 . ? C13 C14 1.362(9) . ? C13 H13 0.9300 . ? C14 C15 1.362(9) . ? C14 H14 0.9300 . ? C15 C16 1.384(7) . ? C15 H15 0.9300 . ? C16 O2 1.331(6) . ? C17 C18 1.528(9) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 O4 1.249(9) . ? C18 C19 1.396(10) . ? C19 C20 1.366(10) . ? C19 H19 0.9300 . ? C20 O3 1.266(7) . ? C20 C21 1.515(9) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? N1 Yb1 2.419(4) . ? N2 Yb1 2.450(4) . ? O1 Yb1 2.148(3) . ? O2 Yb1 2.259(3) 3_655 ? O2 Yb1 2.285(3) . ? O3 Yb1 2.209(4) . ? O4 Yb1 2.253(4) . ? Yb1 O2 2.259(3) 3_655 ? Yb1 Yb1 3.6823(4) 3_655 ? 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 _geom_angle_publ_flag O1 C1 C2 120.8(5) . . ? O1 C1 C6 121.2(5) . . ? C2 C1 C6 118.0(5) . . ? C3 C2 C1 121.8(5) . . ? C3 C2 H2 119.1 . . ? C1 C2 H2 119.1 . . ? C2 C3 C4 120.4(6) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 119.2(6) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C4 C5 C6 122.2(6) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 118.2(5) . . ? C5 C6 C7 117.4(5) . . ? C1 C6 C7 124.3(5) . . ? N1 C7 C6 127.8(5) . . ? N1 C7 H7 116.1 . . ? C6 C7 H7 116.1 . . ? N1 C8 C9 109.2(4) . . ? N1 C8 H8A 109.8 . . ? C9 C8 H8A 109.8 . . ? N1 C8 H8B 109.8 . . ? C9 C8 H8B 109.8 . . ? H8A C8 H8B 108.3 . . ? N2 C9 C8 107.6(4) . . ? N2 C9 H9A 110.2 . . ? C8 C9 H9A 110.2 . . ? N2 C9 H9B 110.2 . . ? C8 C9 H9B 110.2 . . ? H9A C9 H9B 108.5 . . ? N2 C10 C11 124.8(5) . . ? N2 C10 H10 117.6 . . ? C11 C10 H10 117.6 . . ? C12 C11 C16 118.9(5) . . ? C12 C11 C10 118.7(6) . . ? C16 C11 C10 122.4(5) . . ? C13 C12 C11 120.3(6) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C14 120.4(7) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C15 120.8(7) . . ? C13 C14 H14 119.6 . . ? C15 C14 H14 119.6 . . ? C14 C15 C16 121.2(6) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? O2 C16 C15 120.9(5) . . ? O2 C16 C11 120.7(5) . . ? C15 C16 C11 118.4(6) . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O4 C18 C19 124.2(7) . . ? O4 C18 C17 116.2(9) . . ? C19 C18 C17 119.7(8) . . ? C20 C19 C18 124.7(7) . . ? C20 C19 H19 117.7 . . ? C18 C19 H19 117.7 . . ? O3 C20 C19 124.9(7) . . ? O3 C20 C21 114.7(7) . . ? C19 C20 C21 120.4(7) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C7 N1 C8 116.2(4) . . ? C7 N1 Yb1 128.5(4) . . ? C8 N1 Yb1 115.2(3) . . ? C10 N2 C9 119.0(5) . . ? C10 N2 Yb1 125.2(4) . . ? C9 N2 Yb1 114.8(3) . . ? C1 O1 Yb1 141.6(3) . . ? C16 O2 Yb1 124.9(3) . 3_655 ? C16 O2 Yb1 120.1(3) . . ? Yb1 O2 Yb1 108.28(14) 3_655 . ? C20 O3 Yb1 135.2(5) . . ? C18 O4 Yb1 134.2(5) . . ? O1 Yb1 O3 106.71(14) . . ? O1 Yb1 O4 82.39(13) . . ? O3 Yb1 O4 76.12(16) . . ? O1 Yb1 O2 85.72(13) . 3_655 ? O3 Yb1 O2 164.69(14) . 3_655 ? O4 Yb1 O2 115.18(14) . 3_655 ? O1 Yb1 O2 138.23(12) . . ? O3 Yb1 O2 102.69(13) . . ? O4 Yb1 O2 76.56(12) . . ? O2 Yb1 O2 71.72(14) 3_655 . ? O1 Yb1 N1 76.14(13) . . ? O3 Yb1 N1 80.92(14) . . ? O4 Yb1 N1 142.38(13) . . ? O2 Yb1 N1 93.81(13) 3_655 . ? O2 Yb1 N1 138.21(13) . . ? O1 Yb1 N2 143.07(13) . . ? O3 Yb1 N2 79.54(14) . . ? O4 Yb1 N2 133.46(16) . . ? O2 Yb1 N2 85.15(13) 3_655 . ? O2 Yb1 N2 70.92(13) . . ? N1 Yb1 N2 68.88(14) . . ? O1 Yb1 Yb1 114.65(9) . 3_655 ? O3 Yb1 Yb1 136.72(10) . 3_655 ? O4 Yb1 Yb1 96.71(10) . 3_655 ? O2 Yb1 Yb1 36.10(8) 3_655 3_655 ? O2 Yb1 Yb1 35.62(9) . 3_655 ? N1 Yb1 Yb1 120.22(9) . 3_655 ? N2 Yb1 Yb1 75.25(9) . 3_655 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.089 _refine_diff_density_min -0.641 _refine_diff_density_rms 0.094 _database_code_depnum_ccdc_archive 'CCDC 908743' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_s #TrackingRef 's.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H42 Er N4 O8 Yb' _chemical_formula_weight 1071.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.984(2) _cell_length_b 17.332(3) _cell_length_c 11.518(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.68(3) _cell_angle_gamma 90.00 _cell_volume 2139.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2516 _cell_measurement_theta_min 3.2969 _cell_measurement_theta_max 29.1006 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.663 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 4.174 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.61126 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 8359 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_sigmaI/netI 0.0576 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.30 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3764 _reflns_number_gt 2864 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.7472P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3764 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.0897 _refine_ls_wR_factor_gt 0.0802 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Yb1 Yb 0.06163(3) 0.400541(16) 0.52146(2) 0.04152(12) Uani 0.50 1 d P . . Er1 Er 0.06163(3) 0.400541(16) 0.52146(2) 0.04152(12) Uani 0.50 1 d P . . O1 O -0.1051(4) 0.4717(2) 0.4334(4) 0.0454(11) Uani 1 1 d . . . O2 O 0.0727(4) 0.6856(3) 0.4535(4) 0.0540(12) Uani 1 1 d . . . O3 O 0.2478(5) 0.3449(3) 0.5737(5) 0.0702(15) Uani 1 1 d . . . O4 O 0.1039(6) 0.4025(3) 0.7222(4) 0.0712(16) Uani 1 1 d . . . N1 N -0.0448(5) 0.6847(3) 0.6482(5) 0.0485(14) Uani 1 1 d . . . N2 N -0.1640(5) 0.5437(3) 0.6281(5) 0.0485(14) Uani 1 1 d . . . C1 C -0.2224(6) 0.4481(4) 0.4116(6) 0.0496(17) Uani 1 1 d . . . C2 C -0.2978(6) 0.4560(4) 0.4943(7) 0.0528(18) Uani 1 1 d . . . C3 C -0.4176(7) 0.4240(5) 0.4700(9) 0.077(2) Uani 1 1 d . . . H3A H -0.4666 0.4275 0.5261 0.092 Uiso 1 1 calc R . . C4 C -0.4631(8) 0.3875(5) 0.3644(10) 0.091(3) Uani 1 1 d . . . H4A H -0.5426 0.3661 0.3496 0.110 Uiso 1 1 calc R . . C5 C -0.3932(9) 0.3821(6) 0.2800(9) 0.100(3) Uani 1 1 d . . . H5A H -0.4260 0.3594 0.2067 0.120 Uiso 1 1 calc R . . C6 C -0.2732(8) 0.4110(4) 0.3053(7) 0.071(2) Uani 1 1 d . . . H6A H -0.2247 0.4054 0.2491 0.086 Uiso 1 1 calc R . . C7 C 0.1357(7) 0.7437(4) 0.5090(6) 0.0493(17) Uani 1 1 d . . . C8 C 0.2320(7) 0.7772(5) 0.4626(6) 0.068(2) Uani 1 1 d . . . H8A H 0.2514 0.7559 0.3948 0.081 Uiso 1 1 calc R . . C9 C 0.2981(8) 0.8403(6) 0.5146(8) 0.090(3) Uani 1 1 d . . . H9A H 0.3611 0.8610 0.4818 0.108 Uiso 1 1 calc R . . C10 C 0.2712(9) 0.8731(6) 0.6157(8) 0.091(3) Uani 1 1 d . . . H10A H 0.3138 0.9167 0.6499 0.109 Uiso 1 1 calc R . . C11 C 0.1807(8) 0.8400(5) 0.6641(7) 0.080(3) Uani 1 1 d . . . H11A H 0.1633 0.8616 0.7325 0.096 Uiso 1 1 calc R . . C12 C 0.1138(7) 0.7754(4) 0.6150(6) 0.0520(18) Uani 1 1 d . . . C13 C 0.0237(6) 0.7447(4) 0.6759(6) 0.0518(18) Uani 1 1 d . . . H13A H 0.0138 0.7715 0.7432 0.062 Uiso 1 1 calc R . . C14 C -0.1295(7) 0.6661(5) 0.7285(6) 0.067(2) Uani 1 1 d . . . H14A H -0.2131 0.6844 0.6941 0.081 Uiso 1 1 calc R . . H14B H -0.1006 0.6914 0.8047 0.081 Uiso 1 1 calc R . . C15 C -0.1309(8) 0.5803(4) 0.7454(6) 0.066(2) Uani 1 1 d . . . H15A H -0.0494 0.5627 0.7876 0.079 Uiso 1 1 calc R . . H15B H -0.1914 0.5666 0.7918 0.079 Uiso 1 1 calc R . . C16 C -0.2542(6) 0.4962(4) 0.6070(6) 0.0579(19) Uani 1 1 d . . . H16A H -0.2954 0.4864 0.6679 0.069 Uiso 1 1 calc R . . C17 C 0.3235(9) 0.3311(5) 0.6707(10) 0.083(3) Uani 1 1 d . . . C18 C 0.3052(11) 0.3531(7) 0.7792(10) 0.104(4) Uani 1 1 d . . . H18A H 0.3705 0.3441 0.8443 0.125 Uiso 1 1 calc R . . C19 C 0.1996(12) 0.3875(6) 0.8023(8) 0.084(3) Uani 1 1 d . . . C20 C 0.1894(13) 0.4094(7) 0.9293(8) 0.155(6) Uani 1 1 d . . . H20A H 0.1090 0.4318 0.9270 0.232 Uiso 1 1 calc R . . H20B H 0.2534 0.4460 0.9617 0.232 Uiso 1 1 calc R . . H20C H 0.1994 0.3640 0.9782 0.232 Uiso 1 1 calc R . . C21 C 0.4387(8) 0.2853(6) 0.6610(10) 0.133(5) Uani 1 1 d . . . H21A H 0.4376 0.2757 0.5787 0.199 Uiso 1 1 calc R . . H21B H 0.4392 0.2371 0.7021 0.199 Uiso 1 1 calc R . . H21C H 0.5121 0.3142 0.6961 0.199 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 Yb1 0.0531(2) 0.03202(18) 0.04260(19) -0.00219(14) 0.01727(14) 0.00477(15) Er1 0.0531(2) 0.03202(18) 0.04260(19) -0.00219(14) 0.01727(14) 0.00477(15) O1 0.046(3) 0.032(2) 0.056(3) -0.011(2) 0.009(2) 0.000(2) O2 0.083(3) 0.039(3) 0.046(3) -0.005(2) 0.028(2) -0.010(3) O3 0.065(3) 0.069(4) 0.071(3) 0.009(3) 0.003(3) 0.019(3) O4 0.101(4) 0.068(4) 0.045(3) -0.002(3) 0.017(3) -0.005(3) N1 0.053(3) 0.044(3) 0.054(3) -0.005(3) 0.025(3) -0.001(3) N2 0.057(4) 0.038(3) 0.054(3) 0.001(3) 0.020(3) -0.002(3) C1 0.053(4) 0.036(4) 0.065(5) -0.006(4) 0.024(4) -0.007(3) C2 0.046(4) 0.038(4) 0.076(5) 0.007(4) 0.017(4) 0.002(3) C3 0.070(6) 0.065(6) 0.104(7) -0.008(5) 0.040(5) -0.001(5) C4 0.061(6) 0.087(7) 0.124(8) -0.038(7) 0.017(6) -0.018(5) C5 0.084(7) 0.106(8) 0.113(8) -0.047(7) 0.027(6) -0.025(6) C6 0.065(5) 0.071(6) 0.083(6) -0.028(5) 0.027(4) -0.011(5) C7 0.069(5) 0.030(4) 0.045(4) 0.003(3) 0.006(3) -0.005(4) C8 0.084(6) 0.069(6) 0.056(5) -0.006(4) 0.029(4) -0.013(5) C9 0.091(7) 0.105(8) 0.077(6) -0.011(6) 0.024(5) -0.051(6) C10 0.123(8) 0.087(7) 0.070(6) -0.015(5) 0.036(6) -0.043(6) C11 0.119(7) 0.071(6) 0.056(5) -0.017(4) 0.033(5) -0.030(6) C12 0.069(5) 0.046(4) 0.042(4) -0.004(3) 0.014(3) -0.006(4) C13 0.061(4) 0.053(5) 0.047(4) -0.008(4) 0.022(3) 0.005(4) C14 0.084(5) 0.069(5) 0.059(5) -0.019(4) 0.037(4) -0.009(5) C15 0.087(6) 0.067(5) 0.050(4) -0.001(4) 0.029(4) -0.004(5) C16 0.065(5) 0.053(5) 0.061(4) 0.006(4) 0.025(4) 0.007(4) C17 0.078(6) 0.059(6) 0.105(7) 0.029(6) 0.005(6) 0.002(5) C18 0.097(8) 0.099(9) 0.091(8) 0.027(7) -0.034(7) -0.023(7) C19 0.121(9) 0.074(7) 0.049(5) 0.006(5) -0.001(6) -0.034(6) C20 0.234(15) 0.176(14) 0.050(6) -0.019(7) 0.021(7) -0.039(11) C21 0.083(7) 0.127(10) 0.184(11) 0.075(9) 0.020(7) 0.048(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Yb1 O2 2.162(4) 3_566 ? Yb1 O3 2.221(5) . ? Yb1 O1 2.256(4) . ? Yb1 O4 2.256(5) . ? Yb1 O1 2.300(4) 3_566 ? Yb1 N1 2.424(5) 3_566 ? Yb1 N2 2.452(5) 3_566 ? Yb1 C1 3.162(7) 3_566 ? Yb1 C1 3.207(7) . ? Yb1 Er1 3.6973(8) 3_566 ? Yb1 Yb1 3.6973(8) 3_566 ? O1 C1 1.323(7) . ? O1 Er1 2.300(4) 3_566 ? O1 Yb1 2.300(4) 3_566 ? O2 C7 1.306(7) . ? O2 Er1 2.162(4) 3_566 ? O2 Yb1 2.162(4) 3_566 ? O3 C17 1.261(10) . ? O4 C19 1.264(11) . ? N1 C13 1.282(8) . ? N1 C14 1.484(8) . ? N1 Er1 2.424(5) 3_566 ? N1 Yb1 2.424(5) 3_566 ? N2 C16 1.270(8) . ? N2 C15 1.464(8) . ? N2 Er1 2.452(5) 3_566 ? N2 Yb1 2.452(5) 3_566 ? C1 C6 1.386(9) . ? C1 C2 1.400(9) . ? C1 Yb1 3.162(7) 3_566 ? C2 C3 1.399(9) . ? C2 C16 1.459(9) . ? C3 C4 1.364(11) . ? C3 H3A 0.9300 . ? C4 C5 1.367(12) . ? C4 H4A 0.9300 . ? C5 C6 1.380(11) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C12 1.407(9) . ? C7 C8 1.411(9) . ? C8 C9 1.375(11) . ? C8 H8A 0.9300 . ? C9 C10 1.384(11) . ? C9 H9A 0.9300 . ? C10 C11 1.368(11) . ? C10 H10A 0.9300 . ? C11 C12 1.390(10) . ? C11 H11A 0.9300 . ? C12 C13 1.434(9) . ? C13 H13A 0.9300 . ? C14 C15 1.500(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9300 . ? C17 C18 1.363(13) . ? C17 C21 1.518(12) . ? C18 C19 1.381(14) . ? C18 H18A 0.9300 . ? C19 C20 1.538(12) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? 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 _geom_angle_publ_flag O2 Yb1 O3 106.21(19) 3_566 . ? O2 Yb1 O1 85.84(17) 3_566 . ? O3 Yb1 O1 165.31(18) . . ? O2 Yb1 O4 82.31(18) 3_566 . ? O3 Yb1 O4 76.1(2) . . ? O1 Yb1 O4 114.63(18) . . ? O2 Yb1 O1 138.42(15) 3_566 3_566 ? O3 Yb1 O1 102.91(17) . 3_566 ? O1 Yb1 O1 71.50(17) . 3_566 ? O4 Yb1 O1 76.60(17) . 3_566 ? O2 Yb1 N1 75.72(17) 3_566 3_566 ? O3 Yb1 N1 81.76(19) . 3_566 ? O1 Yb1 N1 93.44(16) . 3_566 ? O4 Yb1 N1 142.86(19) . 3_566 ? O1 Yb1 N1 138.09(17) 3_566 3_566 ? O2 Yb1 N2 142.87(17) 3_566 3_566 ? O3 Yb1 N2 79.87(19) . 3_566 ? O1 Yb1 N2 85.45(17) . 3_566 ? O4 Yb1 N2 133.7(2) . 3_566 ? O1 Yb1 N2 71.05(17) 3_566 3_566 ? N1 Yb1 N2 68.87(19) 3_566 3_566 ? O2 Yb1 C1 154.30(17) 3_566 3_566 ? O3 Yb1 C1 82.08(18) . 3_566 ? O1 Yb1 C1 90.60(17) . 3_566 ? O4 Yb1 C1 76.09(19) . 3_566 ? O1 Yb1 C1 21.45(15) 3_566 3_566 ? N1 Yb1 C1 129.94(18) 3_566 3_566 ? N2 Yb1 C1 61.76(18) 3_566 3_566 ? O2 Yb1 C1 66.22(17) 3_566 . ? O3 Yb1 C1 167.61(18) . . ? O1 Yb1 C1 19.71(15) . . ? O4 Yb1 C1 111.4(2) . . ? O1 Yb1 C1 88.71(17) 3_566 . ? N1 Yb1 C1 86.72(18) 3_566 . ? N2 Yb1 C1 100.25(17) 3_566 . ? C1 Yb1 C1 109.03(14) 3_566 . ? O2 Yb1 Er1 114.90(12) 3_566 3_566 ? O3 Yb1 Er1 136.82(14) . 3_566 ? O1 Yb1 Er1 36.15(10) . 3_566 ? O4 Yb1 Er1 96.32(14) . 3_566 ? O1 Yb1 Er1 35.35(10) 3_566 3_566 ? N1 Yb1 Er1 119.96(13) 3_566 3_566 ? N2 Yb1 Er1 75.50(13) 3_566 3_566 ? C1 Yb1 Er1 55.07(12) 3_566 3_566 ? C1 Yb1 Er1 53.96(12) . 3_566 ? O2 Yb1 Yb1 114.90(12) 3_566 3_566 ? O3 Yb1 Yb1 136.82(14) . 3_566 ? O1 Yb1 Yb1 36.15(10) . 3_566 ? O4 Yb1 Yb1 96.32(14) . 3_566 ? O1 Yb1 Yb1 35.35(10) 3_566 3_566 ? N1 Yb1 Yb1 119.96(13) 3_566 3_566 ? N2 Yb1 Yb1 75.50(13) 3_566 3_566 ? C1 Yb1 Yb1 55.07(12) 3_566 3_566 ? C1 Yb1 Yb1 53.96(12) . 3_566 ? Er1 Yb1 Yb1 0.000(9) 3_566 3_566 ? C1 O1 Yb1 125.2(4) . . ? C1 O1 Er1 119.1(4) . 3_566 ? Yb1 O1 Er1 108.50(16) . 3_566 ? C1 O1 Yb1 119.1(4) . 3_566 ? Yb1 O1 Yb1 108.50(16) . 3_566 ? Er1 O1 Yb1 0.000(14) 3_566 3_566 ? C7 O2 Er1 140.4(4) . 3_566 ? C7 O2 Yb1 140.4(4) . 3_566 ? Er1 O2 Yb1 0.000(11) 3_566 3_566 ? C17 O3 Yb1 135.3(6) . . ? C19 O4 Yb1 134.1(6) . . ? C13 N1 C14 115.8(6) . . ? C13 N1 Er1 129.2(4) . 3_566 ? C14 N1 Er1 115.0(4) . 3_566 ? C13 N1 Yb1 129.2(4) . 3_566 ? C14 N1 Yb1 115.0(4) . 3_566 ? Er1 N1 Yb1 0.000(10) 3_566 3_566 ? C16 N2 C15 118.8(6) . . ? C16 N2 Er1 125.5(5) . 3_566 ? C15 N2 Er1 114.7(4) . 3_566 ? C16 N2 Yb1 125.5(5) . 3_566 ? C15 N2 Yb1 114.7(4) . 3_566 ? Er1 N2 Yb1 0.000(14) 3_566 3_566 ? O1 C1 C6 119.8(6) . . ? O1 C1 C2 122.5(6) . . ? C6 C1 C2 117.6(7) . . ? O1 C1 Yb1 39.5(3) . 3_566 ? C6 C1 Yb1 134.0(5) . 3_566 ? C2 C1 Yb1 97.7(4) . 3_566 ? O1 C1 Yb1 35.1(3) . . ? C6 C1 Yb1 113.4(5) . . ? C2 C1 Yb1 115.3(5) . . ? Yb1 C1 Yb1 70.97(14) 3_566 . ? C3 C2 C1 119.7(7) . . ? C3 C2 C16 118.6(7) . . ? C1 C2 C16 121.7(6) . . ? C4 C3 C2 120.5(8) . . ? C4 C3 H3A 119.8 . . ? C2 C3 H3A 119.8 . . ? C3 C4 C5 120.8(9) . . ? C3 C4 H4A 119.6 . . ? C5 C4 H4A 119.6 . . ? C4 C5 C6 119.0(9) . . ? C4 C5 H5A 120.5 . . ? C6 C5 H5A 120.5 . . ? C5 C6 C1 122.3(8) . . ? C5 C6 H6A 118.8 . . ? C1 C6 H6A 118.8 . . ? O2 C7 C12 123.6(6) . . ? O2 C7 C8 119.5(6) . . ? C12 C7 C8 116.9(6) . . ? C9 C8 C7 122.0(7) . . ? C9 C8 H8A 119.0 . . ? C7 C8 H8A 119.0 . . ? C8 C9 C10 120.3(8) . . ? C8 C9 H9A 119.9 . . ? C10 C9 H9A 119.9 . . ? C11 C10 C9 118.6(8) . . ? C11 C10 H10A 120.7 . . ? C9 C10 H10A 120.7 . . ? C10 C11 C12 122.6(8) . . ? C10 C11 H11A 118.7 . . ? C12 C11 H11A 118.7 . . ? C11 C12 C7 119.4(7) . . ? C11 C12 C13 117.4(7) . . ? C7 C12 C13 123.2(6) . . ? N1 C13 C12 127.5(6) . . ? N1 C13 H13A 116.3 . . ? C12 C13 H13A 116.3 . . ? N1 C14 C15 108.8(6) . . ? N1 C14 H14A 109.9 . . ? C15 C14 H14A 109.9 . . ? N1 C14 H14B 109.9 . . ? C15 C14 H14B 109.9 . . ? H14A C14 H14B 108.3 . . ? N2 C15 C14 108.5(6) . . ? N2 C15 H15A 110.0 . . ? C14 C15 H15A 110.0 . . ? N2 C15 H15B 110.0 . . ? C14 C15 H15B 110.0 . . ? H15A C15 H15B 108.4 . . ? N2 C16 C2 124.7(7) . . ? N2 C16 H16A 117.6 . . ? C2 C16 H16A 117.6 . . ? O3 C17 C18 123.9(9) . . ? O3 C17 C21 115.6(10) . . ? C18 C17 C21 120.5(10) . . ? C17 C18 C19 126.6(9) . . ? C17 C18 H18A 116.7 . . ? C19 C18 H18A 116.7 . . ? O4 C19 C18 123.2(9) . . ? O4 C19 C20 114.9(11) . . ? C18 C19 C20 121.9(10) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C21 H21A 109.5 . . ? C17 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C17 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? 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 _geom_torsion_publ_flag O2 Yb1 O1 C1 -5.1(5) 3_566 . . . ? O3 Yb1 O1 C1 140.6(7) . . . . ? O4 Yb1 O1 C1 -84.7(5) . . . . ? O1 Yb1 O1 C1 -149.7(6) 3_566 . . . ? N1 Yb1 O1 C1 70.3(5) 3_566 . . . ? N2 Yb1 O1 C1 138.7(5) 3_566 . . . ? C1 Yb1 O1 C1 -159.7(4) 3_566 . . . ? Er1 Yb1 O1 C1 -149.7(6) 3_566 . . . ? Yb1 Yb1 O1 C1 -149.7(6) 3_566 . . . ? O2 Yb1 O1 Er1 144.60(19) 3_566 . . 3_566 ? O3 Yb1 O1 Er1 -69.7(7) . . . 3_566 ? O4 Yb1 O1 Er1 65.0(2) . . . 3_566 ? O1 Yb1 O1 Er1 0.0 3_566 . . 3_566 ? N1 Yb1 O1 Er1 -140.00(19) 3_566 . . 3_566 ? N2 Yb1 O1 Er1 -71.5(2) 3_566 . . 3_566 ? C1 Yb1 O1 Er1 -9.9(2) 3_566 . . 3_566 ? C1 Yb1 O1 Er1 149.7(6) . . . 3_566 ? Yb1 Yb1 O1 Er1 0.0 3_566 . . 3_566 ? O2 Yb1 O1 Yb1 144.60(19) 3_566 . . 3_566 ? O3 Yb1 O1 Yb1 -69.7(7) . . . 3_566 ? O4 Yb1 O1 Yb1 65.0(2) . . . 3_566 ? O1 Yb1 O1 Yb1 0.0 3_566 . . 3_566 ? N1 Yb1 O1 Yb1 -140.00(19) 3_566 . . 3_566 ? N2 Yb1 O1 Yb1 -71.5(2) 3_566 . . 3_566 ? C1 Yb1 O1 Yb1 -9.9(2) 3_566 . . 3_566 ? C1 Yb1 O1 Yb1 149.7(6) . . . 3_566 ? Er1 Yb1 O1 Yb1 0.0 3_566 . . 3_566 ? O2 Yb1 O3 C17 -80.4(8) 3_566 . . . ? O1 Yb1 O3 C17 135.4(8) . . . . ? O4 Yb1 O3 C17 -2.9(8) . . . . ? O1 Yb1 O3 C17 69.5(8) 3_566 . . . ? N1 Yb1 O3 C17 -152.9(8) 3_566 . . . ? N2 Yb1 O3 C17 137.2(8) 3_566 . . . ? C1 Yb1 O3 C17 74.7(8) 3_566 . . . ? C1 Yb1 O3 C17 -131.1(9) . . . . ? Er1 Yb1 O3 C17 81.4(8) 3_566 . . . ? Yb1 Yb1 O3 C17 81.4(8) 3_566 . . . ? O2 Yb1 O4 C19 118.2(7) 3_566 . . . ? O3 Yb1 O4 C19 9.3(7) . . . . ? O1 Yb1 O4 C19 -160.0(7) . . . . ? O1 Yb1 O4 C19 -97.9(7) 3_566 . . . ? N1 Yb1 O4 C19 64.4(8) 3_566 . . . ? N2 Yb1 O4 C19 -51.5(8) 3_566 . . . ? C1 Yb1 O4 C19 -75.8(7) 3_566 . . . ? C1 Yb1 O4 C19 178.9(7) . . . . ? Er1 Yb1 O4 C19 -127.4(7) 3_566 . . . ? Yb1 Yb1 O4 C19 -127.4(7) 3_566 . . . ? Yb1 O1 C1 C6 -88.9(7) . . . . ? Er1 O1 C1 C6 124.3(6) 3_566 . . . ? Yb1 O1 C1 C6 124.3(6) 3_566 . . . ? Yb1 O1 C1 C2 88.4(7) . . . . ? Er1 O1 C1 C2 -58.4(8) 3_566 . . . ? Yb1 O1 C1 C2 -58.4(8) 3_566 . . . ? Yb1 O1 C1 Yb1 146.8(6) . . . 3_566 ? Er1 O1 C1 Yb1 0.0 3_566 . . 3_566 ? Er1 O1 C1 Yb1 -146.8(6) 3_566 . . . ? Yb1 O1 C1 Yb1 -146.8(6) 3_566 . . . ? O2 Yb1 C1 O1 174.4(5) 3_566 . . . ? O3 Yb1 C1 O1 -131.4(8) . . . . ? O4 Yb1 C1 O1 103.6(5) . . . . ? O1 Yb1 C1 O1 28.6(5) 3_566 . . . ? N1 Yb1 C1 O1 -109.8(5) 3_566 . . . ? N2 Yb1 C1 O1 -41.9(5) 3_566 . . . ? C1 Yb1 C1 O1 21.6(4) 3_566 . . . ? Er1 Yb1 C1 O1 21.6(4) 3_566 . . . ? Yb1 Yb1 C1 O1 21.6(4) 3_566 . . . ? O2 Yb1 C1 C6 -76.5(5) 3_566 . . . ? O3 Yb1 C1 C6 -22.3(11) . . . . ? O1 Yb1 C1 C6 109.1(8) . . . . ? O4 Yb1 C1 C6 -147.3(5) . . . . ? O1 Yb1 C1 C6 137.6(5) 3_566 . . . ? N1 Yb1 C1 C6 -0.7(5) 3_566 . . . ? N2 Yb1 C1 C6 67.1(5) 3_566 . . . ? C1 Yb1 C1 C6 130.6(6) 3_566 . . . ? Er1 Yb1 C1 C6 130.6(6) 3_566 . . . ? Yb1 Yb1 C1 C6 130.6(6) 3_566 . . . ? O2 Yb1 C1 C2 63.1(5) 3_566 . . . ? O3 Yb1 C1 C2 117.4(9) . . . . ? O1 Yb1 C1 C2 -111.3(7) . . . . ? O4 Yb1 C1 C2 -7.6(5) . . . . ? O1 Yb1 C1 C2 -82.7(5) 3_566 . . . ? N1 Yb1 C1 C2 139.0(5) 3_566 . . . ? N2 Yb1 C1 C2 -153.2(5) 3_566 . . . ? C1 Yb1 C1 C2 -89.7(5) 3_566 . . . ? Er1 Yb1 C1 C2 -89.7(5) 3_566 . . . ? Yb1 Yb1 C1 C2 -89.7(5) 3_566 . . . ? O2 Yb1 C1 Yb1 152.83(18) 3_566 . . 3_566 ? O3 Yb1 C1 Yb1 -152.9(8) . . . 3_566 ? O1 Yb1 C1 Yb1 -21.6(4) . . . 3_566 ? O4 Yb1 C1 Yb1 82.05(18) . . . 3_566 ? O1 Yb1 C1 Yb1 6.98(14) 3_566 . . 3_566 ? N1 Yb1 C1 Yb1 -131.33(16) 3_566 . . 3_566 ? N2 Yb1 C1 Yb1 -63.50(17) 3_566 . . 3_566 ? C1 Yb1 C1 Yb1 0.0 3_566 . . 3_566 ? Er1 Yb1 C1 Yb1 0.0 3_566 . . 3_566 ? O1 C1 C2 C3 -174.6(6) . . . . ? C6 C1 C2 C3 2.8(11) . . . . ? Yb1 C1 C2 C3 152.3(6) 3_566 . . . ? Yb1 C1 C2 C3 -135.1(6) . . . . ? O1 C1 C2 C16 4.6(10) . . . . ? C6 C1 C2 C16 -178.1(7) . . . . ? Yb1 C1 C2 C16 -28.5(7) 3_566 . . . ? Yb1 C1 C2 C16 44.0(8) . . . . ? C1 C2 C3 C4 -2.4(12) . . . . ? C16 C2 C3 C4 178.4(8) . . . . ? C2 C3 C4 C5 -0.6(15) . . . . ? C3 C4 C5 C6 3.0(16) . . . . ? C4 C5 C6 C1 -2.6(15) . . . . ? O1 C1 C6 C5 177.1(8) . . . . ? C2 C1 C6 C5 -0.3(12) . . . . ? Yb1 C1 C6 C5 -136.0(8) 3_566 . . . ? Yb1 C1 C6 C5 138.3(8) . . . . ? Er1 O2 C7 C12 -10.0(11) 3_566 . . . ? Yb1 O2 C7 C12 -10.0(11) 3_566 . . . ? Er1 O2 C7 C8 169.5(5) 3_566 . . . ? Yb1 O2 C7 C8 169.5(5) 3_566 . . . ? O2 C7 C8 C9 177.4(7) . . . . ? C12 C7 C8 C9 -3.1(11) . . . . ? C7 C8 C9 C10 0.0(14) . . . . ? C8 C9 C10 C11 2.0(15) . . . . ? C9 C10 C11 C12 -0.8(15) . . . . ? C10 C11 C12 C7 -2.3(13) . . . . ? C10 C11 C12 C13 178.3(8) . . . . ? O2 C7 C12 C11 -176.4(7) . . . . ? C8 C7 C12 C11 4.1(10) . . . . ? O2 C7 C12 C13 3.0(11) . . . . ? C8 C7 C12 C13 -176.5(7) . . . . ? C14 N1 C13 C12 179.5(7) . . . . ? Er1 N1 C13 C12 -3.1(11) 3_566 . . . ? Yb1 N1 C13 C12 -3.1(11) 3_566 . . . ? C11 C12 C13 N1 -177.7(7) . . . . ? C7 C12 C13 N1 2.9(12) . . . . ? C13 N1 C14 C15 -140.1(7) . . . . ? Er1 N1 C14 C15 42.1(7) 3_566 . . . ? Yb1 N1 C14 C15 42.1(7) 3_566 . . . ? C16 N2 C15 C14 -126.5(7) . . . . ? Er1 N2 C15 C14 42.6(7) 3_566 . . . ? Yb1 N2 C15 C14 42.6(7) 3_566 . . . ? N1 C14 C15 N2 -54.6(8) . . . . ? C15 N2 C16 C2 179.6(6) . . . . ? Er1 N2 C16 C2 11.7(9) 3_566 . . . ? Yb1 N2 C16 C2 11.7(9) 3_566 . . . ? C3 C2 C16 N2 -161.2(7) . . . . ? C1 C2 C16 N2 19.6(11) . . . . ? Yb1 O3 C17 C18 -2.7(14) . . . . ? Yb1 O3 C17 C21 175.8(6) . . . . ? O3 C17 C18 C19 5.8(17) . . . . ? C21 C17 C18 C19 -172.6(10) . . . . ? Yb1 O4 C19 C18 -9.9(14) . . . . ? Yb1 O4 C19 C20 170.9(6) . . . . ? C17 C18 C19 O4 0.5(17) . . . . ? C17 C18 C19 C20 179.6(10) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.819 _refine_diff_density_min -1.022 _refine_diff_density_rms 0.127 _database_code_depnum_ccdc_archive 'CCDC 929750'