data_CCDC-778901 _audit_creation_method SHELXL-97 _publ_section_references ; CrystalClear, Rigaku Corp., (1999) Altomare, A., M. Burla, M. Camalli, G. Cascarano, C. Giacovazzo A. Guagliardi, A. Moliterni, G. Polidori & R. Spagna. (1999) J. Appl. Cryst. 32, 115-119. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of Gottingen, Germany, 1997. ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H60 O12 Xe' _chemical_formula_weight 1104.38 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' 'Xe' 'Xe' -0.4205 1.9578 '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_Int_Tables_number 14 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 21.594(2) _cell_length_b 12.2085(11) _cell_length_c 39.916(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.674(2) _cell_angle_gamma 90.00 _cell_volume 10428.9(17) _cell_formula_units_Z 8 _cell_measurement_temperature 143(1) _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4560 _exptl_absorpt_coefficient_mu 0.725 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; Shape and scale corrections using equivalent reflections. Shape function based on spherical harmonics. Highest even and odd order for spherical harmonics: 4 and 3 Laue group: 2/m Friedel opposites are equivalent. ; _exptl_absorpt_correction_T_min 0.7304 _exptl_absorpt_correction_T_max 1.0000 _diffrn_ambient_temperature 143(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'CCD Area Detector' _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method 'phi and omega rotations' _diffrn_reflns_number 67636 _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_av_sigmaI/netI 0.0431 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 27.46 _reflns_number_total 23575 _reflns_number_gt 18494 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku, 1999)' _computing_data_reduction 'CrystalClear (Rigaku, 1999)' _computing_structure_solution 'SIR97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0870P)^2^+6.2428P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23575 _refine_ls_number_parameters 1394 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.0726 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1743 _refine_ls_wR_factor_gt 0.1608 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.002 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Xe1 Xe 0.267435(12) 0.74554(3) 0.624748(7) 0.07511(10) Uani 1 1 d . . . C1 C 0.33717(11) 0.3593(2) 0.64690(6) 0.0321(5) Uani 1 1 d . . . H1a H 0.3474 0.3165 0.6279 0.043 Uiso 1 1 calc R . . H1b H 0.3458 0.3146 0.6671 0.043 Uiso 1 1 calc R . . C2 C 0.37820(11) 0.4614(2) 0.65081(6) 0.0305(5) Uani 1 1 d . . . C3 C 0.38878(11) 0.5107(2) 0.68256(6) 0.0324(5) Uani 1 1 d . . . H3 H 0.3718 0.4787 0.7004 0.043 Uiso 1 1 calc R . . C4 C 0.42380(11) 0.6062(2) 0.68845(6) 0.0324(5) Uani 1 1 d . A . C5 C 0.44715(11) 0.6572(2) 0.66154(6) 0.0319(5) Uani 1 1 d . . . C6 C 0.43807(11) 0.6076(2) 0.63010(6) 0.0317(5) Uani 1 1 d . . . H6 H 0.4550 0.6404 0.6124 0.042 Uiso 1 1 calc R . . C7 C 0.40444(11) 0.5099(2) 0.62394(6) 0.0309(5) Uani 1 1 d . . . C8 C 0.39837(12) 0.4634(2) 0.58840(6) 0.0349(5) Uani 1 1 d . . . H8a H 0.3884 0.3860 0.5892 0.046 Uiso 1 1 calc R . . H8b H 0.4382 0.4702 0.5798 0.046 Uiso 1 1 calc R . . C9 C 0.34831(12) 0.5206(2) 0.56431(6) 0.0332(5) Uani 1 1 d . . . C10 C 0.36657(13) 0.6099(2) 0.54578(6) 0.0386(6) Uani 1 1 d . . . H10 H 0.4084 0.6302 0.5482 0.051 Uiso 1 1 calc R . . C11 C 0.32341(13) 0.6689(2) 0.52384(7) 0.0401(6) Uani 1 1 d . . . C12 C 0.26062(13) 0.6383(2) 0.52052(6) 0.0384(6) Uani 1 1 d . . . C13 C 0.24275(12) 0.5485(2) 0.53839(6) 0.0351(5) Uani 1 1 d . . . H13 H 0.2008 0.5284 0.5359 0.047 Uiso 1 1 calc R . . C14 C 0.28583(12) 0.4876(2) 0.56001(6) 0.0324(5) Uani 1 1 d . . . C15 C 0.26270(11) 0.3845(2) 0.57627(6) 0.0322(5) Uani 1 1 d . . . H15a H 0.2315 0.3495 0.5600 0.043 Uiso 1 1 calc R . . H15b H 0.2975 0.3340 0.5809 0.043 Uiso 1 1 calc R . . C16 C 0.23469(11) 0.40292(19) 0.60876(6) 0.0304(5) Uani 1 1 d . . . C17 C 0.17160(11) 0.4310(2) 0.60621(6) 0.0319(5) Uani 1 1 d . . . H17 H 0.1492 0.4400 0.5848 0.042 Uiso 1 1 calc R . . C18 C 0.14101(11) 0.44605(19) 0.63421(6) 0.0311(5) Uani 1 1 d . . . C19 C 0.17406(11) 0.4324(2) 0.66645(6) 0.0310(5) Uani 1 1 d . . . C20 C 0.23725(11) 0.4029(2) 0.66939(6) 0.0315(5) Uani 1 1 d . . . H20 H 0.2593 0.3927 0.6908 0.042 Uiso 1 1 calc R . . C21 C 0.26807(11) 0.38828(19) 0.64119(6) 0.0297(5) Uani 1 1 d . . . C22 C 0.13016(11) 1.0102(2) 0.65731(6) 0.0333(5) Uani 1 1 d . . . H22a H 0.1370 1.0886 0.6587 0.044 Uiso 1 1 calc R . . H22b H 0.0896 0.9958 0.6643 0.044 Uiso 1 1 calc R . . C23 C 0.17961(11) 0.9550(2) 0.68247(6) 0.0322(5) Uani 1 1 d . . . C24 C 0.16563(12) 0.8531(2) 0.69609(6) 0.0343(5) Uani 1 1 d . . . H24 H 0.1272 0.8207 0.6888 0.046 Uiso 1 1 calc R . . C25 C 0.20736(12) 0.7996(2) 0.71997(6) 0.0337(5) Uani 1 1 d . . . C26 C 0.26441(12) 0.8499(2) 0.73223(6) 0.0332(5) Uani 1 1 d . . . C27 C 0.27847(11) 0.9499(2) 0.71893(6) 0.0319(5) Uani 1 1 d . . . H27 H 0.3164 0.9831 0.7269 0.042 Uiso 1 1 calc R . . C28 C 0.23738(11) 1.00328(19) 0.69382(6) 0.0314(5) Uani 1 1 d . . . C29 C 0.25976(11) 1.1086(2) 0.67917(7) 0.0342(5) Uani 1 1 d . . . H29a H 0.2243 1.1565 0.6727 0.045 Uiso 1 1 calc R . . H29b H 0.2884 1.1459 0.6962 0.045 Uiso 1 1 calc R . . C30 C 0.29236(11) 1.08522(19) 0.64858(6) 0.0316(5) Uani 1 1 d . . . C31 C 0.35323(11) 1.0420(2) 0.65472(6) 0.0323(5) Uani 1 1 d . . . H31 H 0.3716 1.0327 0.6770 0.043 Uiso 1 1 calc R . . C32 C 0.38654(10) 1.01299(19) 0.62896(6) 0.0309(5) Uani 1 1 d . . . C33 C 0.36026(11) 1.0328(2) 0.59533(6) 0.0330(5) Uani 1 1 d . . . C34 C 0.30043(11) 1.0756(2) 0.58899(6) 0.0333(5) Uani 1 1 d . . . H34 H 0.2830 1.0883 0.5667 0.044 Uiso 1 1 calc R . . C35 C 0.26527(11) 1.10017(19) 0.61527(7) 0.0318(5) Uani 1 1 d . . . C36 C 0.19745(11) 1.1353(2) 0.60544(7) 0.0336(5) Uani 1 1 d . . . H36a H 0.1834 1.1751 0.6241 0.045 Uiso 1 1 calc R . . H36b H 0.1948 1.1843 0.5862 0.045 Uiso 1 1 calc R . . C37 C 0.15481(10) 1.0371(2) 0.59658(6) 0.0326(5) Uani 1 1 d . . . C38 C 0.14482(11) 1.0045(2) 0.56287(7) 0.0369(5) Uani 1 1 d . . . H38 H 0.1625 1.0454 0.5469 0.049 Uiso 1 1 calc R . . C39 C 0.10938(12) 0.9132(2) 0.55222(6) 0.0375(5) Uani 1 1 d . . . C40 C 0.08351(11) 0.8500(2) 0.57613(7) 0.0359(5) Uani 1 1 d . . . C41 C 0.09226(11) 0.8826(2) 0.60990(6) 0.0335(5) Uani 1 1 d . . . H41 H 0.0746 0.8415 0.6258 0.044 Uiso 1 1 calc R . . C42 C 0.12733(10) 0.9764(2) 0.62033(6) 0.0313(5) Uani 1 1 d . . . C43 C 0.4968(2) 0.6193(5) 0.73616(12) 0.0420(11) Uani 0.65 1 d PDU A 1 H43a H 0.5276 0.6420 0.7220 0.056 Uiso 0.65 1 calc PR A 1 H43b H 0.4998 0.5406 0.7394 0.056 Uiso 0.65 1 calc PR A 1 C44 C 0.5072(2) 0.6772(4) 0.76942(10) 0.0422(9) Uani 0.65 1 d PDU A 1 H44 H 0.4783 0.6657 0.7844 0.056 Uiso 0.65 1 calc PR A 1 C45 C 0.5546(3) 0.7436(7) 0.77889(19) 0.068(2) Uani 0.65 1 d PDU A 1 H45a H 0.5842 0.7567 0.7645 0.090 Uiso 0.65 1 calc PR A 1 H45b H 0.5584 0.7771 0.8000 0.090 Uiso 0.65 1 calc PR A 1 C43* C 0.4741(4) 0.6089(8) 0.7479(2) 0.046(2) Uani 0.35 1 d PDU A 2 H43a* H 0.4726 0.5295 0.7480 0.061 Uiso 0.35 1 calc PR A 2 H43b* H 0.4621 0.6351 0.7691 0.061 Uiso 0.35 1 calc PR A 2 C44* C 0.5379(4) 0.6468(7) 0.7442(2) 0.0488(19) Uani 0.35 1 d PDU A 2 H44* H 0.5555 0.6267 0.7251 0.065 Uiso 0.35 1 calc PR A 2 C45* C 0.5710(6) 0.7091(12) 0.7677(3) 0.061(3) Uani 0.35 1 d PDU A 2 H45a* H 0.5540 0.7298 0.7869 0.082 Uiso 0.35 1 calc PR A 2 H45b* H 0.6110 0.7319 0.7647 0.082 Uiso 0.35 1 calc PR A 2 C46 C 0.45564(12) 0.8430(2) 0.68124(7) 0.0353(5) Uani 1 1 d . . . H46a H 0.4698 0.8421 0.7053 0.047 Uiso 1 1 calc R . . H46b H 0.4104 0.8378 0.6778 0.047 Uiso 1 1 calc R . . C47 C 0.47607(11) 0.9481(2) 0.66586(6) 0.0331(5) Uani 1 1 d . . . H47a H 0.4678 1.0090 0.6802 0.044 Uiso 1 1 calc R . . H47b H 0.5208 0.9452 0.6653 0.044 Uiso 1 1 calc R . . C48 C 0.40106(17) 0.7741(3) 0.49955(9) 0.0623(9) Uani 1 1 d . . . H48a H 0.4272 0.7760 0.5213 0.083 Uiso 1 1 calc R . . H48b H 0.4049 0.8440 0.4885 0.083 Uiso 1 1 calc R . . C49 C 0.42293(18) 0.6826(4) 0.47793(9) 0.0671(10) Uani 1 1 d . . . H49 H 0.3952 0.6570 0.4598 0.089 Uiso 1 1 calc R . . C50 C 0.4771(2) 0.6391(6) 0.48323(12) 0.1021(18) Uani 1 1 d . . . H50a H 0.5059 0.6630 0.5012 0.136 Uiso 1 1 calc R . . H50b H 0.4878 0.5834 0.4692 0.136 Uiso 1 1 calc R . . C51 C 0.19498(14) 0.7950(2) 0.51302(7) 0.0434(6) Uani 1 1 d . . . H51a H 0.2104 0.8578 0.5018 0.058 Uiso 1 1 calc R . . H51b H 0.2101 0.7997 0.5370 0.058 Uiso 1 1 calc R . . C52 C 0.12470(14) 0.7927(3) 0.50745(8) 0.0480(7) Uani 1 1 d . . . H52a H 0.1106 0.7808 0.4836 0.064 Uiso 1 1 calc R . . H52b H 0.1102 0.7316 0.5199 0.064 Uiso 1 1 calc R . . C53 C 0.03567(12) 0.3915(3) 0.61784(8) 0.0447(6) Uani 1 1 d . . . H53a H 0.0542 0.3464 0.6018 0.059 Uiso 1 1 calc R . . H53b H -0.0021 0.4244 0.6062 0.059 Uiso 1 1 calc R . . C54 C 0.01997(16) 0.3223(3) 0.64624(11) 0.0606(9) Uani 1 1 d . . . H54 H 0.0054 0.3581 0.6642 0.081 Uiso 1 1 calc R . . C55 C 0.02477(17) 0.2162(3) 0.64814(14) 0.0771(12) Uani 1 1 d . . . H55a H 0.0391 0.1771 0.6307 0.103 Uiso 1 1 calc R . . H55b H 0.0139 0.1795 0.6669 0.103 Uiso 1 1 calc R . . C56 C 0.17259(13) 0.5105(2) 0.72096(6) 0.0350(5) Uani 1 1 d . . . H56a H 0.2175 0.4998 0.7236 0.046 Uiso 1 1 calc R . . H56b H 0.1577 0.4922 0.7421 0.046 Uiso 1 1 calc R . . C57 C 0.15632(13) 0.6281(2) 0.71121(7) 0.0409(6) Uani 1 1 d . . . H57a H 0.1624 0.6410 0.6879 0.054 Uiso 1 1 calc R . . H57b H 0.1129 0.6427 0.7135 0.054 Uiso 1 1 calc R . . C58 C 0.36151(12) 0.8420(2) 0.76797(7) 0.0409(6) Uani 1 1 d . . . H58a H 0.3855 0.8442 0.7494 0.061 Uiso 1 1 calc R . . H58b H 0.3831 0.7986 0.7859 0.061 Uiso 1 1 calc R . . H58c H 0.3561 0.9151 0.7760 0.061 Uiso 1 1 calc R . . C59 C 0.37536(17) 1.0342(4) 0.53736(8) 0.0643(10) Uani 1 1 d . . . H59a H 0.3386 0.9920 0.5298 0.096 Uiso 1 1 calc R . . H59b H 0.4071 1.0184 0.5233 0.096 Uiso 1 1 calc R . . H59c H 0.3653 1.1108 0.5359 0.096 Uiso 1 1 calc R . . C60 C 0.02720(18) 0.6896(3) 0.58790(8) 0.0568(8) Uani 1 1 d . . . H60a H 0.0624 0.6600 0.6023 0.085 Uiso 1 1 calc R . . H60b H 0.0037 0.6310 0.5763 0.085 Uiso 1 1 calc R . . H60c H 0.0011 0.7293 0.6013 0.085 Uiso 1 1 calc R . . O1 O 0.43369(9) 0.65042(17) 0.72071(4) 0.0409(4) Uani 1 1 d D . . O2 O 0.48235(8) 0.75232(14) 0.66514(5) 0.0341(4) Uani 1 1 d . . . O3 O 0.44532(8) 0.96724(16) 0.63259(4) 0.0359(4) Uani 1 1 d . . . O4 O 0.33704(11) 0.75652(18) 0.50452(5) 0.0530(5) Uani 1 1 d . . . O5 O 0.21614(10) 0.69461(17) 0.49912(5) 0.0449(5) Uani 1 1 d . . . O6 O 0.09729(9) 0.89148(18) 0.51790(5) 0.0454(5) Uani 1 1 d . . . O7 O 0.07896(8) 0.47631(15) 0.63066(5) 0.0366(4) Uani 1 1 d . . . O8 O 0.14255(8) 0.44334(16) 0.69417(4) 0.0370(4) Uani 1 1 d . . . O9 O 0.19616(9) 0.69810(15) 0.73317(5) 0.0402(4) Uani 1 1 d . . . O10 O 0.30175(9) 0.79468(15) 0.75705(5) 0.0381(4) Uani 1 1 d . . . O11 O 0.39754(8) 1.00681(17) 0.57124(5) 0.0406(4) Uani 1 1 d . . . O12 O 0.04850(9) 0.76112(17) 0.56396(5) 0.0450(5) Uani 1 1 d . . . Xe1' Xe 0.230680(12) 0.19747(2) 0.373238(7) 0.07235(10) Uani 1 1 d . . . C1' C 0.16303(11) -0.1924(2) 0.35257(6) 0.0323(5) Uani 1 1 d . . . H1a' H 0.1519 -0.2357 0.3713 0.043 Uiso 1 1 calc R . . H1b' H 0.1560 -0.2371 0.3323 0.043 Uiso 1 1 calc R . . C2' C 0.12107(10) -0.09165(19) 0.34794(6) 0.0298(5) Uani 1 1 d . . . C3' C 0.11342(11) -0.0414(2) 0.31624(6) 0.0316(5) Uani 1 1 d . . . H3' H 0.1319 -0.0733 0.2989 0.042 Uiso 1 1 calc R . . C4' C 0.07933(11) 0.0541(2) 0.30962(6) 0.0313(5) Uani 1 1 d . B . C5' C 0.05324(10) 0.1048(2) 0.33583(6) 0.0304(5) Uani 1 1 d . . . C6' C 0.05896(10) 0.0536(2) 0.36722(6) 0.0313(5) Uani 1 1 d . . . H6' H 0.0403 0.0856 0.3845 0.042 Uiso 1 1 calc R . . C7' C 0.09186(10) -0.0441(2) 0.37365(6) 0.0305(5) Uani 1 1 d . . . C8' C 0.09485(11) -0.0918(2) 0.40923(6) 0.0341(5) Uani 1 1 d . . . H8a' H 0.0539 -0.0877 0.4166 0.045 Uiso 1 1 calc R . . H8b' H 0.1069 -0.1683 0.4089 0.045 Uiso 1 1 calc R . . C9' C 0.14170(11) -0.0295(2) 0.43383(6) 0.0330(5) Uani 1 1 d . . . C10' C 0.11931(11) 0.0563(2) 0.45201(6) 0.0339(5) Uani 1 1 d . . . H10' H 0.0765 0.0693 0.4498 0.045 Uiso 1 1 calc R . . C11' C 0.15921(12) 0.1224(2) 0.47321(6) 0.0337(5) Uani 1 1 d . . . C12' C 0.22376(11) 0.1062(2) 0.47475(6) 0.0327(5) Uani 1 1 d . . . C13' C 0.24599(11) 0.0181(2) 0.45802(6) 0.0316(5) Uani 1 1 d . . . H13' H 0.2889 0.0061 0.4601 0.042 Uiso 1 1 calc R . . C14' C 0.20589(11) -0.0532(2) 0.43814(6) 0.0306(5) Uani 1 1 d . . . C15' C 0.23307(12) -0.1567(2) 0.42425(6) 0.0331(5) Uani 1 1 d . . . H15a' H 0.2640 -0.1866 0.4417 0.044 Uiso 1 1 calc R . . H15b' H 0.1998 -0.2103 0.4199 0.044 Uiso 1 1 calc R . . C16' C 0.26319(11) -0.14404(18) 0.39234(6) 0.0289(5) Uani 1 1 d . . . C17' C 0.32695(11) -0.11804(19) 0.39602(6) 0.0313(5) Uani 1 1 d . . . H17' H 0.3481 -0.1073 0.4176 0.042 Uiso 1 1 calc R . . C18' C 0.35970(11) -0.10770(19) 0.36850(6) 0.0302(5) Uani 1 1 d . . . C19' C 0.32816(11) -0.12263(19) 0.33602(6) 0.0306(5) Uani 1 1 d . . . C20' C 0.26500(11) -0.1513(2) 0.33198(6) 0.0312(5) Uani 1 1 d . . . H20' H 0.2444 -0.1635 0.3103 0.041 Uiso 1 1 calc R . . C21' C 0.23195(11) -0.16203(18) 0.35952(6) 0.0293(5) Uani 1 1 d . . . C22' C 0.37559(11) 0.4556(2) 0.34429(6) 0.0331(5) Uani 1 1 d . . . H22a' H 0.3695 0.5343 0.3427 0.044 Uiso 1 1 calc R . . H22b' H 0.4169 0.4398 0.3385 0.044 Uiso 1 1 calc R . . C23' C 0.32751(11) 0.4009(2) 0.31840(6) 0.0311(5) Uani 1 1 d . . . C24' C 0.34193(12) 0.2983(2) 0.30526(6) 0.0347(5) Uani 1 1 d . . . H24' H 0.3802 0.2660 0.3130 0.046 Uiso 1 1 calc R . . C25' C 0.30121(13) 0.2439(2) 0.28123(6) 0.0346(5) Uani 1 1 d . . . C26' C 0.24433(12) 0.2934(2) 0.26814(6) 0.0324(5) Uani 1 1 d . . . C27' C 0.22967(11) 0.3941(2) 0.28099(6) 0.0323(5) Uani 1 1 d . . . H27' H 0.1920 0.4270 0.2725 0.043 Uiso 1 1 calc R . . C28' C 0.26966(11) 0.44843(19) 0.30632(6) 0.0304(5) Uani 1 1 d . . . C29' C 0.24624(11) 0.55421(19) 0.31994(6) 0.0313(5) Uani 1 1 d . . . H29a' H 0.2194 0.5914 0.3020 0.042 Uiso 1 1 calc R . . H29b' H 0.2815 0.6017 0.3272 0.042 Uiso 1 1 calc R . . C30' C 0.21020(10) 0.53418(18) 0.34943(6) 0.0275(4) Uani 1 1 d . . . C31' C 0.14898(11) 0.49168(19) 0.34231(6) 0.0303(5) Uani 1 1 d . . . H31' H 0.1323 0.4796 0.3199 0.040 Uiso 1 1 calc R . . C32' C 0.11308(10) 0.46754(19) 0.36750(6) 0.0298(5) Uani 1 1 d . . . C33' C 0.13694(11) 0.49164(19) 0.40116(6) 0.0300(5) Uani 1 1 d . . . C34' C 0.19681(11) 0.53331(19) 0.40839(6) 0.0303(5) Uani 1 1 d . . . H34' H 0.2124 0.5495 0.4307 0.040 Uiso 1 1 calc R . . C35' C 0.23469(10) 0.55188(18) 0.38295(6) 0.0292(5) Uani 1 1 d . . . C36' C 0.30288(11) 0.58142(19) 0.39398(6) 0.0312(5) Uani 1 1 d . . . H36a' H 0.3059 0.6301 0.4133 0.041 Uiso 1 1 calc R . . H36b' H 0.3194 0.6195 0.3758 0.041 Uiso 1 1 calc R . . C37' C 0.34151(10) 0.47847(19) 0.40331(6) 0.0294(5) Uani 1 1 d . . . C38' C 0.34136(11) 0.4372(2) 0.43609(6) 0.0316(5) Uani 1 1 d . . . H38' H 0.3193 0.4750 0.4509 0.042 Uiso 1 1 calc R . . C39' C 0.37275(11) 0.3424(2) 0.44722(6) 0.0307(5) Uani 1 1 d . . . C40' C 0.40713(11) 0.2866(2) 0.42499(6) 0.0324(5) Uani 1 1 d . . . C41' C 0.40703(11) 0.3260(2) 0.39243(6) 0.0323(5) Uani 1 1 d . . . H41' H 0.4296 0.2885 0.3778 0.043 Uiso 1 1 calc R . . C42' C 0.37375(10) 0.4213(2) 0.38080(6) 0.0296(5) Uani 1 1 d . . . C43' C 0.02882(19) 0.0563(3) 0.25189(9) 0.0376(9) Uani 0.75 1 d PDU B 1 H43a' H 0.0308 -0.0230 0.2528 0.050 Uiso 0.75 1 calc PR B 1 H43b' H 0.0386 0.0793 0.2299 0.050 Uiso 0.75 1 calc PR B 1 C44' C -0.03572(17) 0.0935(4) 0.25623(9) 0.0447(9) Uani 0.75 1 d PDU B 1 H44' H -0.0521 0.0723 0.2756 0.059 Uiso 0.75 1 calc PR B 1 C45' C -0.0704(2) 0.1548(5) 0.23386(13) 0.0561(13) Uani 0.75 1 d PDU B 1 H45a' H -0.0550 0.1770 0.2143 0.075 Uiso 0.75 1 calc PR B 1 H45b' H -0.1103 0.1759 0.2377 0.075 Uiso 0.75 1 calc PR B 1 C43" C 0.0081(5) 0.0677(10) 0.2634(3) 0.041(3) Uani 0.25 1 d PDU B 2 H43a" H 0.0061 -0.0102 0.2585 0.055 Uiso 0.25 1 calc PR B 2 H43b" H -0.0211 0.0844 0.2792 0.055 Uiso 0.25 1 calc PR B 2 C44" C -0.0063(6) 0.1336(10) 0.2317(3) 0.053(3) Uani 0.25 1 d PDU B 2 H44" H 0.0229 0.1303 0.2166 0.071 Uiso 0.25 1 calc PR B 2 C45" C -0.0561(8) 0.1962(14) 0.2228(5) 0.067(5) Uani 0.25 1 d PDU B 2 H45a" H -0.0868 0.2024 0.2369 0.089 Uiso 0.25 1 calc PR B 2 H45b" H -0.0603 0.2338 0.2023 0.089 Uiso 0.25 1 calc PR B 2 C46' C 0.04746(12) 0.2905(2) 0.31575(6) 0.0335(5) Uani 1 1 d . . . H46a' H 0.0351 0.2870 0.2915 0.045 Uiso 1 1 calc R . . H46b' H 0.0926 0.2852 0.3202 0.045 Uiso 1 1 calc R . . C47' C 0.02596(11) 0.3975(2) 0.32943(6) 0.0325(5) Uani 1 1 d . . . H47a' H 0.0353 0.4565 0.3146 0.043 Uiso 1 1 calc R . . H47b' H -0.0190 0.3950 0.3291 0.043 Uiso 1 1 calc R . . C48' C 0.07520(12) 0.2026(3) 0.49803(7) 0.0437(6) Uani 1 1 d . . . H48a' H 0.0622 0.1296 0.5037 0.058 Uiso 1 1 calc R . . H48b' H 0.0501 0.2254 0.4772 0.058 Uiso 1 1 calc R . . C49' C 0.06688(14) 0.2805(3) 0.52581(8) 0.0492(7) Uani 1 1 d . . . H49' H 0.0927 0.2725 0.5463 0.065 Uiso 1 1 calc R . . C50' C 0.02520(15) 0.3601(3) 0.52323(8) 0.0558(8) Uani 1 1 d . . . H50a' H -0.0013 0.3702 0.5031 0.074 Uiso 1 1 calc R . . H50b' H 0.0223 0.4061 0.5415 0.074 Uiso 1 1 calc R . . C51' C 0.26497(12) 0.2862(2) 0.48720(7) 0.0348(5) Uani 1 1 d . . . H51a' H 0.2338 0.3229 0.4986 0.046 Uiso 1 1 calc R . . H51b' H 0.2543 0.2968 0.4630 0.046 Uiso 1 1 calc R . . C52' C 0.32895(12) 0.3328(2) 0.49893(6) 0.0350(5) Uani 1 1 d . . . H52a' H 0.3267 0.4121 0.4982 0.047 Uiso 1 1 calc R . . H52b' H 0.3417 0.3111 0.5222 0.047 Uiso 1 1 calc R . . C53' C 0.46356(13) -0.1489(3) 0.39312(9) 0.0503(7) Uani 1 1 d . . . H53a' H 0.4426 -0.1868 0.4098 0.067 Uiso 0.55 1 calc PR C 1 H53b' H 0.4992 -0.1091 0.4044 0.067 Uiso 0.55 1 calc PR C 1 H53a" H 0.4458 -0.1572 0.4141 0.067 Uiso 0.45 1 calc PR C 2 H53b" H 0.5020 -0.1077 0.3987 0.067 Uiso 0.45 1 calc PR C 2 C54' C 0.4828(4) -0.2293(6) 0.3657(3) 0.0576(17) Uani 0.55 1 d PDU D 1 H54' H 0.5015 -0.2006 0.3480 0.077 Uiso 0.55 1 calc PR D 1 C55' C 0.4736(4) -0.3361(6) 0.3668(3) 0.081(3) Uani 0.55 1 d PDU D 1 H55a' H 0.4550 -0.3665 0.3843 0.108 Uiso 0.55 1 calc PR D 1 H55b' H 0.4858 -0.3809 0.3500 0.108 Uiso 0.55 1 calc PR D 1 C54" C 0.4820(4) -0.2563(7) 0.3841(3) 0.065(2) Uani 0.45 1 d PDU D 2 H54" H 0.4999 -0.3047 0.4006 0.086 Uiso 0.45 1 calc PR D 2 C55" C 0.4730(5) -0.2861(11) 0.3516(3) 0.080(3) Uani 0.45 1 d PDU D 2 H55a" H 0.4550 -0.2373 0.3353 0.107 Uiso 0.45 1 calc PR D 2 H55b" H 0.4847 -0.3557 0.3453 0.107 Uiso 0.45 1 calc PR D 2 C56' C 0.33461(13) -0.0464(2) 0.28149(6) 0.0372(5) Uani 1 1 d . . . H56a' H 0.2897 -0.0565 0.2776 0.049 Uiso 1 1 calc R . . H56b' H 0.3515 -0.0651 0.2609 0.049 Uiso 1 1 calc R . . C57' C 0.35027(13) 0.0716(2) 0.29125(7) 0.0407(6) Uani 1 1 d . . . H57a' H 0.3422 0.0851 0.3142 0.054 Uiso 1 1 calc R . . H57b' H 0.3941 0.0857 0.2901 0.054 Uiso 1 1 calc R . . C58' C 0.14764(12) 0.2852(2) 0.23211(7) 0.0377(5) Uani 1 1 d . . . H58a' H 0.1236 0.2879 0.2507 0.057 Uiso 1 1 calc R . . H58b' H 0.1261 0.2413 0.2143 0.057 Uiso 1 1 calc R . . H58c' H 0.1530 0.3580 0.2239 0.057 Uiso 1 1 calc R . . C59' C 0.12132(13) 0.4909(3) 0.45899(7) 0.0459(7) Uani 1 1 d . . . H59a' H 0.1577 0.4464 0.4652 0.069 Uiso 1 1 calc R . . H59b' H 0.0900 0.4728 0.4730 0.069 Uiso 1 1 calc R . . H59c' H 0.1324 0.5668 0.4620 0.069 Uiso 1 1 calc R . . C60' C 0.47392(16) 0.1370(3) 0.41661(8) 0.0518(7) Uani 1 1 d . . . H60a' H 0.4462 0.1116 0.3974 0.078 Uiso 1 1 calc R . . H60b' H 0.4937 0.0755 0.4286 0.078 Uiso 1 1 calc R . . H60c' H 0.5052 0.1835 0.4091 0.078 Uiso 1 1 calc R . . O1' O 0.07329(8) 0.10102(16) 0.27757(4) 0.0380(4) Uani 1 1 d D . . O2' O 0.01939(8) 0.20176(14) 0.33207(4) 0.0328(4) Uani 1 1 d . . . O3' O 0.05434(7) 0.42113(15) 0.36297(4) 0.0335(4) Uani 1 1 d . . . O4' O 0.14029(9) 0.20271(16) 0.49387(5) 0.0401(4) Uani 1 1 d . . . O5' O 0.26646(8) 0.17081(15) 0.49513(4) 0.0356(4) Uani 1 1 d . . . O6' O 0.37474(8) 0.29706(16) 0.47883(4) 0.0367(4) Uani 1 1 d . . . O7' O 0.42196(8) -0.07884(16) 0.37229(5) 0.0386(4) Uani 1 1 d . D . O8' O 0.36181(8) -0.11477(15) 0.30889(4) 0.0362(4) Uani 1 1 d . . . O9' O 0.31256(9) 0.14171(16) 0.26851(5) 0.0423(4) Uani 1 1 d . . . O10' O 0.20745(9) 0.23798(15) 0.24324(5) 0.0379(4) Uani 1 1 d . . . O11' O 0.09757(8) 0.47146(16) 0.42468(4) 0.0368(4) Uani 1 1 d . . . O12' O 0.43947(9) 0.19700(16) 0.43837(5) 0.0422(4) 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 Xe1 0.06551(17) 0.07644(19) 0.0825(2) -0.01932(13) 0.00671(13) 0.01553(12) C1 0.0337(12) 0.0275(11) 0.0350(13) 0.0029(9) 0.0037(10) 0.0010(9) C2 0.0297(11) 0.0286(11) 0.0330(12) 0.0036(9) 0.0034(9) 0.0031(9) C3 0.0300(11) 0.0368(13) 0.0296(12) 0.0057(10) 0.0007(9) -0.0027(9) C4 0.0291(11) 0.0377(13) 0.0296(12) 0.0011(10) 0.0008(9) -0.0006(9) C5 0.0262(10) 0.0336(12) 0.0354(13) 0.0032(10) 0.0018(9) -0.0002(9) C6 0.0290(11) 0.0347(12) 0.0319(12) 0.0042(10) 0.0067(9) 0.0004(9) C7 0.0289(11) 0.0322(12) 0.0317(12) 0.0004(10) 0.0040(9) 0.0037(9) C8 0.0356(12) 0.0347(12) 0.0363(13) -0.0031(10) 0.0114(10) 0.0008(10) C9 0.0387(12) 0.0328(12) 0.0297(12) -0.0051(10) 0.0100(10) -0.0013(10) C10 0.0443(14) 0.0412(14) 0.0305(13) -0.0019(11) 0.0055(10) -0.0069(11) C11 0.0509(15) 0.0365(13) 0.0332(13) 0.0016(11) 0.0065(11) -0.0074(11) C12 0.0486(14) 0.0405(14) 0.0260(12) -0.0013(10) 0.0042(10) 0.0010(11) C13 0.0399(13) 0.0388(13) 0.0268(12) -0.0057(10) 0.0061(10) -0.0028(10) C14 0.0443(13) 0.0301(12) 0.0239(11) -0.0059(9) 0.0089(10) 0.0005(10) C15 0.0377(12) 0.0312(12) 0.0287(12) -0.0051(9) 0.0084(10) -0.0022(10) C16 0.0362(12) 0.0263(11) 0.0288(12) -0.0017(9) 0.0047(9) -0.0023(9) C17 0.0361(12) 0.0316(12) 0.0275(12) 0.0002(9) 0.0026(9) 0.0002(9) C18 0.0327(11) 0.0278(11) 0.0327(12) -0.0002(9) 0.0045(9) 0.0005(9) C19 0.0370(12) 0.0290(11) 0.0280(12) 0.0002(9) 0.0082(9) -0.0033(9) C20 0.0359(12) 0.0307(12) 0.0276(12) 0.0027(9) 0.0031(9) -0.0036(9) C21 0.0328(11) 0.0244(11) 0.0320(12) 0.0003(9) 0.0050(9) -0.0021(9) C22 0.0292(11) 0.0328(12) 0.0388(13) 0.0001(10) 0.0084(10) 0.0031(9) C23 0.0348(12) 0.0316(12) 0.0306(12) 0.0004(9) 0.0055(9) 0.0025(9) C24 0.0358(12) 0.0341(12) 0.0329(13) -0.0038(10) 0.0039(10) -0.0044(10) C25 0.0432(13) 0.0288(12) 0.0296(12) -0.0010(9) 0.0067(10) -0.0028(10) C26 0.0395(12) 0.0304(12) 0.0295(12) -0.0025(10) 0.0037(10) 0.0023(10) C27 0.0342(12) 0.0295(11) 0.0327(12) -0.0050(9) 0.0074(9) -0.0008(9) C28 0.0372(12) 0.0264(11) 0.0316(12) -0.0026(9) 0.0087(9) 0.0022(9) C29 0.0344(12) 0.0264(11) 0.0414(14) -0.0004(10) 0.0036(10) 0.0001(9) C30 0.0319(11) 0.0226(11) 0.0397(13) 0.0035(9) 0.0031(10) -0.0024(9) C31 0.0323(11) 0.0298(11) 0.0340(12) 0.0034(10) 0.0010(9) -0.0011(9) C32 0.0264(10) 0.0280(11) 0.0372(13) 0.0056(10) 0.0000(9) 0.0000(9) C33 0.0318(11) 0.0307(12) 0.0362(13) 0.0013(10) 0.0033(10) 0.0000(9) C34 0.0306(11) 0.0329(12) 0.0346(13) 0.0041(10) -0.0024(9) 0.0005(9) C35 0.0288(11) 0.0239(11) 0.0422(13) 0.0042(10) 0.0029(9) -0.0012(9) C36 0.0291(11) 0.0316(12) 0.0403(14) 0.0081(10) 0.0046(10) 0.0027(9) C37 0.0246(10) 0.0325(12) 0.0398(13) 0.0064(10) 0.0008(9) 0.0041(9) C38 0.0302(11) 0.0435(14) 0.0366(13) 0.0112(11) 0.0025(10) -0.0029(10) C39 0.0343(12) 0.0444(14) 0.0322(13) 0.0028(11) -0.0017(10) -0.0014(11) C40 0.0296(11) 0.0376(13) 0.0394(14) 0.0051(11) 0.0000(10) -0.0045(10) C41 0.0287(11) 0.0372(13) 0.0342(13) 0.0065(10) 0.0033(9) 0.0019(9) C42 0.0261(10) 0.0322(12) 0.0351(13) 0.0028(10) 0.0018(9) 0.0061(9) C43 0.038(3) 0.052(3) 0.032(3) 0.001(2) -0.009(2) 0.001(2) C44 0.042(2) 0.050(2) 0.031(2) 0.0051(18) -0.0082(16) -0.0036(18) C45 0.067(4) 0.087(6) 0.047(4) -0.008(3) -0.004(3) -0.027(4) C43* 0.057(5) 0.054(5) 0.025(4) 0.012(4) -0.006(4) -0.005(4) C44* 0.056(5) 0.054(5) 0.037(4) 0.006(4) 0.007(4) 0.003(4) C45* 0.049(6) 0.092(10) 0.042(7) -0.003(5) -0.001(4) -0.021(6) C46 0.0355(12) 0.0358(13) 0.0343(13) 0.0010(10) 0.0031(10) 0.0013(10) C47 0.0298(11) 0.0342(12) 0.0333(12) 0.0017(10) -0.0029(9) -0.0001(9) C48 0.064(2) 0.067(2) 0.055(2) 0.0202(17) 0.0033(16) -0.0243(17) C49 0.065(2) 0.087(3) 0.0476(19) 0.0091(19) 0.0020(16) -0.021(2) C50 0.076(3) 0.153(5) 0.079(3) 0.013(3) 0.018(2) 0.005(3) C51 0.0556(16) 0.0350(14) 0.0386(15) 0.0022(11) 0.0021(12) -0.0020(12) C52 0.0505(16) 0.0494(17) 0.0426(16) 0.0006(13) 0.0000(13) -0.0069(13) C53 0.0343(13) 0.0494(16) 0.0493(16) -0.0126(13) 0.0014(11) 0.0058(12) C54 0.0510(18) 0.0459(18) 0.087(3) -0.0031(17) 0.0180(17) -0.0028(14) C55 0.0451(18) 0.060(2) 0.120(4) 0.008(2) -0.012(2) -0.0017(16) C56 0.0456(14) 0.0331(12) 0.0267(12) -0.0022(10) 0.0069(10) -0.0044(10) C57 0.0462(14) 0.0375(14) 0.0373(14) -0.0011(11) -0.0009(11) -0.0038(11) C58 0.0408(13) 0.0390(14) 0.0411(15) -0.0010(11) -0.0008(11) 0.0004(11) C59 0.0597(19) 0.097(3) 0.0361(16) 0.0072(17) 0.0048(14) 0.0271(19) C60 0.080(2) 0.0423(16) 0.0472(18) 0.0028(13) 0.0058(16) -0.0225(16) O1 0.0431(10) 0.0495(11) 0.0276(9) 0.0034(8) -0.0050(7) -0.0103(8) O2 0.0308(8) 0.0340(9) 0.0378(10) -0.0005(7) 0.0054(7) -0.0048(7) O3 0.0293(8) 0.0440(10) 0.0337(9) 0.0069(8) 0.0014(7) 0.0060(7) O4 0.0606(13) 0.0515(12) 0.0468(12) 0.0162(10) 0.0071(10) -0.0095(10) O5 0.0554(12) 0.0446(11) 0.0326(10) 0.0016(8) -0.0013(8) 0.0040(9) O6 0.0450(10) 0.0544(12) 0.0350(10) 0.0044(9) -0.0018(8) -0.0023(9) O7 0.0332(9) 0.0356(9) 0.0412(10) -0.0024(8) 0.0057(7) 0.0048(7) O8 0.0394(9) 0.0423(10) 0.0298(9) -0.0028(8) 0.0065(7) -0.0053(8) O9 0.0528(11) 0.0313(9) 0.0343(10) 0.0030(7) -0.0022(8) -0.0089(8) O10 0.0425(10) 0.0351(9) 0.0349(10) 0.0029(7) -0.0014(8) -0.0011(8) O11 0.0345(9) 0.0531(11) 0.0338(9) 0.0055(8) 0.0027(7) 0.0095(8) O12 0.0449(10) 0.0514(12) 0.0366(10) 0.0030(9) -0.0022(8) -0.0180(9) Xe1' 0.06377(16) 0.07496(18) 0.07550(19) 0.02183(13) -0.00103(12) -0.01397(12) C1' 0.0340(12) 0.0283(11) 0.0338(13) -0.0032(9) 0.0013(10) -0.0001(9) C2' 0.0276(10) 0.0284(11) 0.0326(12) -0.0037(9) 0.0006(9) -0.0022(9) C3' 0.0316(11) 0.0340(12) 0.0284(12) -0.0047(9) 0.0012(9) 0.0025(9) C4' 0.0305(11) 0.0356(12) 0.0267(11) -0.0035(9) 0.0000(9) 0.0011(9) C5' 0.0269(10) 0.0295(11) 0.0339(12) -0.0022(9) 0.0008(9) 0.0015(9) C6' 0.0269(11) 0.0358(12) 0.0315(12) -0.0039(10) 0.0049(9) -0.0009(9) C7' 0.0268(10) 0.0323(12) 0.0319(12) -0.0018(9) 0.0020(9) -0.0039(9) C8' 0.0325(11) 0.0372(13) 0.0334(13) 0.0031(10) 0.0073(10) -0.0018(10) C9' 0.0360(12) 0.0345(12) 0.0286(12) 0.0038(10) 0.0047(9) -0.0014(10) C10' 0.0320(11) 0.0391(13) 0.0312(12) 0.0004(10) 0.0065(9) 0.0024(10) C11' 0.0384(12) 0.0355(13) 0.0276(12) -0.0009(10) 0.0058(10) 0.0058(10) C12' 0.0363(12) 0.0343(12) 0.0269(12) 0.0046(10) 0.0022(9) 0.0019(10) C13' 0.0337(11) 0.0332(12) 0.0280(12) 0.0035(9) 0.0046(9) 0.0039(9) C14' 0.0362(12) 0.0309(12) 0.0252(11) 0.0048(9) 0.0060(9) 0.0025(9) C15' 0.0371(12) 0.0301(12) 0.0313(12) 0.0036(10) 0.0019(10) 0.0022(10) C16' 0.0341(11) 0.0236(10) 0.0284(12) 0.0010(9) 0.0019(9) 0.0035(9) C17' 0.0369(12) 0.0273(11) 0.0280(12) -0.0005(9) -0.0019(9) 0.0000(9) C18' 0.0307(11) 0.0260(11) 0.0328(12) 0.0004(9) 0.0003(9) -0.0007(9) C19' 0.0359(12) 0.0285(11) 0.0275(11) 0.0018(9) 0.0048(9) 0.0044(9) C20' 0.0335(11) 0.0305(11) 0.0282(12) -0.0002(9) -0.0010(9) 0.0040(9) C21' 0.0320(11) 0.0227(10) 0.0321(12) -0.0003(9) 0.0006(9) 0.0028(9) C22' 0.0317(11) 0.0345(12) 0.0340(13) -0.0006(10) 0.0077(9) -0.0008(9) C23' 0.0337(12) 0.0308(12) 0.0289(12) 0.0030(9) 0.0047(9) -0.0016(9) C24' 0.0376(12) 0.0355(13) 0.0309(12) 0.0020(10) 0.0044(10) 0.0058(10) C25' 0.0440(13) 0.0305(12) 0.0291(12) 0.0003(10) 0.0041(10) 0.0045(10) C26' 0.0403(13) 0.0318(12) 0.0254(11) 0.0019(9) 0.0052(9) -0.0008(10) C27' 0.0356(12) 0.0327(12) 0.0285(12) 0.0029(9) 0.0044(9) 0.0018(9) C28' 0.0350(12) 0.0269(11) 0.0303(12) 0.0029(9) 0.0082(9) 0.0004(9) C29' 0.0346(12) 0.0243(11) 0.0345(13) 0.0021(9) 0.0024(9) 0.0006(9) C30' 0.0303(11) 0.0208(10) 0.0313(12) 0.0000(9) 0.0038(9) 0.0027(8) C31' 0.0315(11) 0.0285(11) 0.0295(12) -0.0020(9) -0.0007(9) 0.0030(9) C32' 0.0266(10) 0.0277(11) 0.0344(12) -0.0016(9) 0.0012(9) 0.0019(9) C33' 0.0309(11) 0.0303(11) 0.0292(12) -0.0027(9) 0.0049(9) 0.0039(9) C34' 0.0294(11) 0.0302(11) 0.0303(12) -0.0031(9) 0.0003(9) 0.0032(9) C35' 0.0294(11) 0.0217(10) 0.0355(12) -0.0008(9) 0.0005(9) 0.0034(8) C36' 0.0308(11) 0.0239(11) 0.0375(13) -0.0044(9) -0.0003(9) 0.0005(9) C37' 0.0267(10) 0.0274(11) 0.0328(12) -0.0028(9) -0.0005(9) -0.0015(8) C38' 0.0297(11) 0.0315(12) 0.0330(12) -0.0075(10) 0.0018(9) 0.0042(9) C39' 0.0317(11) 0.0316(12) 0.0281(12) -0.0030(9) 0.0014(9) 0.0019(9) C40' 0.0290(11) 0.0325(12) 0.0347(13) -0.0019(10) 0.0003(9) 0.0058(9) C41' 0.0292(11) 0.0335(12) 0.0335(12) -0.0052(10) 0.0022(9) 0.0022(9) C42' 0.0249(10) 0.0302(11) 0.0332(12) -0.0015(9) 0.0020(9) -0.0029(9) C43' 0.045(2) 0.044(2) 0.0224(19) -0.0086(16) -0.0001(15) 0.0066(17) C44' 0.040(2) 0.063(2) 0.0303(18) -0.0087(17) 0.0019(15) -0.0036(18) C45' 0.045(2) 0.081(4) 0.040(3) -0.006(2) -0.0014(19) 0.017(3) C43" 0.045(7) 0.051(6) 0.023(6) -0.008(5) -0.012(5) 0.008(5) C44" 0.053(7) 0.061(8) 0.040(6) -0.001(5) -0.012(5) 0.007(6) C45" 0.068(11) 0.063(11) 0.063(12) 0.015(8) -0.016(8) 0.024(8) C46' 0.0352(12) 0.0320(12) 0.0333(13) -0.0030(10) 0.0042(10) 0.0005(10) C47' 0.0297(11) 0.0341(12) 0.0320(12) -0.0026(10) -0.0026(9) 0.0004(9) C48' 0.0355(13) 0.0568(17) 0.0389(15) -0.0065(13) 0.0048(11) 0.0085(12) C49' 0.0454(15) 0.0648(19) 0.0370(15) -0.0050(14) 0.0045(12) 0.0101(14) C50' 0.0546(18) 0.066(2) 0.0473(17) -0.0054(15) 0.0102(14) 0.0167(16) C51' 0.0372(13) 0.0329(12) 0.0338(13) -0.0018(10) 0.0035(10) 0.0047(10) C52' 0.0414(13) 0.0361(13) 0.0271(12) -0.0069(10) 0.0032(10) 0.0034(10) C53' 0.0350(13) 0.0475(16) 0.066(2) 0.0124(15) -0.0026(13) -0.0004(12) C54' 0.051(4) 0.046(4) 0.073(5) -0.003(4) -0.001(4) -0.001(3) C55' 0.038(3) 0.054(5) 0.143(9) -0.008(5) -0.020(4) 0.004(3) C54" 0.043(4) 0.041(5) 0.107(7) 0.016(5) -0.005(5) 0.011(3) C55" 0.055(5) 0.056(6) 0.121(9) -0.028(7) -0.021(6) 0.013(5) C56' 0.0449(14) 0.0376(13) 0.0285(12) 0.0035(10) 0.0025(10) 0.0042(11) C57' 0.0447(14) 0.0367(13) 0.0383(14) 0.0019(11) -0.0030(11) 0.0067(11) C58' 0.0404(13) 0.0347(13) 0.0362(13) -0.0019(11) -0.0018(11) 0.0007(10) C59' 0.0373(13) 0.072(2) 0.0286(13) -0.0019(13) 0.0052(10) 0.0034(13) C60' 0.0619(18) 0.0420(16) 0.0516(18) -0.0040(13) 0.0081(14) 0.0216(14) O1' 0.0423(10) 0.0436(10) 0.0261(9) -0.0016(7) -0.0026(7) 0.0094(8) O2' 0.0314(8) 0.0300(9) 0.0371(9) -0.0010(7) 0.0050(7) 0.0040(7) O3' 0.0278(8) 0.0397(9) 0.0323(9) -0.0074(7) 0.0017(7) -0.0031(7) O4' 0.0379(9) 0.0478(11) 0.0352(10) -0.0098(8) 0.0069(8) 0.0051(8) O5' 0.0391(9) 0.0332(9) 0.0317(9) 0.0002(7) -0.0052(7) 0.0043(7) O6' 0.0377(9) 0.0443(10) 0.0277(9) 0.0004(7) 0.0029(7) 0.0106(8) O7' 0.0315(8) 0.0462(10) 0.0368(10) 0.0061(8) -0.0008(7) -0.0064(8) O8' 0.0410(9) 0.0391(10) 0.0291(9) 0.0039(7) 0.0065(7) 0.0070(8) O9' 0.0557(11) 0.0346(10) 0.0342(10) -0.0013(8) -0.0027(8) 0.0116(8) O10' 0.0444(10) 0.0346(9) 0.0328(9) -0.0043(7) -0.0026(8) 0.0029(8) O11' 0.0319(8) 0.0508(11) 0.0280(9) -0.0049(8) 0.0045(7) -0.0020(8) O12' 0.0489(11) 0.0423(10) 0.0347(10) -0.0008(8) 0.0035(8) 0.0205(8) 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 C21 1.521(3) . ? C1 C2 1.525(3) . ? C2 C3 1.394(3) . ? C2 C7 1.409(3) . ? C3 C4 1.392(3) . ? C4 O1 1.387(3) . ? C4 C5 1.393(3) . ? C5 C6 1.383(4) . ? C5 O2 1.385(3) . ? C6 C7 1.401(3) . ? C7 C8 1.518(3) . ? C8 C9 1.518(4) . ? C9 C14 1.396(3) . ? C9 C10 1.404(4) . ? C10 C11 1.391(4) . ? C11 O4 1.374(3) . ? C11 C12 1.395(4) . ? C12 O5 1.380(3) . ? C12 C13 1.390(4) . ? C13 C14 1.396(4) . ? C14 C15 1.530(3) . ? C15 C16 1.519(3) . ? C16 C17 1.395(3) . ? C16 C21 1.406(3) . ? C17 C18 1.385(3) . ? C18 O7 1.379(3) . ? C18 C19 1.396(3) . ? C19 O8 1.381(3) . ? C19 C20 1.401(3) . ? C20 C21 1.394(3) . ? C22 C23 1.522(3) . ? C22 C42 1.526(3) . ? C23 C28 1.399(3) . ? C23 C24 1.407(4) . ? C24 C25 1.385(4) . ? C25 O9 1.381(3) . ? C25 C26 1.404(4) . ? C26 O10 1.368(3) . ? C26 C27 1.382(4) . ? C27 C28 1.407(3) . ? C28 C29 1.518(3) . ? C29 C30 1.516(3) . ? C30 C35 1.391(3) . ? C30 C31 1.407(3) . ? C31 C32 1.377(4) . ? C32 O3 1.377(3) . ? C32 C33 1.407(3) . ? C33 O11 1.371(3) . ? C33 C34 1.385(3) . ? C34 C35 1.407(4) . ? C35 C36 1.526(3) . ? C36 C37 1.525(3) . ? C37 C38 1.392(4) . ? C37 C42 1.397(3) . ? C38 C39 1.386(4) . ? C39 O6 1.386(3) . ? C39 C40 1.400(4) . ? C40 O12 1.374(3) . ? C40 C41 1.394(4) . ? C41 C42 1.405(4) . ? C43 O1 1.469(4) . ? C43 C44 1.494(5) . ? C44 C45 1.322(6) . ? C43* O1 1.396(7) . ? C43* C44* 1.479(8) . ? C44* C45* 1.337(9) . ? C46 O2 1.439(3) . ? C46 C47 1.512(4) . ? C47 O3 1.423(3) . ? C48 O4 1.439(4) . ? C48 C49 1.524(6) . ? C49 C50 1.277(6) . ? C51 O5 1.444(3) . ? C51 C52 1.505(4) . ? C52 O6 1.429(4) . ? C53 O7 1.442(3) . ? C53 C54 1.489(5) . ? C54 C55 1.301(5) . ? C56 O8 1.432(3) . ? C56 C57 1.516(4) . ? C57 O9 1.428(3) . ? C58 O10 1.428(3) . ? C59 O11 1.413(3) . ? C60 O12 1.416(3) . ? C1' C21' 1.523(3) . ? C1' C2' 1.524(3) . ? C2' C3' 1.396(3) . ? C2' C7' 1.400(3) . ? C3' C4' 1.385(3) . ? C4' O1' 1.392(3) . ? C4' C5' 1.397(3) . ? C5' O2' 1.389(3) . ? C5' C6' 1.391(3) . ? C6' C7' 1.395(3) . ? C7' C8' 1.528(3) . ? C8' C9' 1.517(3) . ? C9' C10' 1.397(4) . ? C9' C14' 1.404(3) . ? C10' C11' 1.384(4) . ? C11' O4' 1.377(3) . ? C11' C12' 1.401(3) . ? C12' C13' 1.385(3) . ? C12' O5' 1.391(3) . ? C13' C14' 1.398(3) . ? C14' C15' 1.529(3) . ? C15' C16' 1.514(3) . ? C16' C17' 1.401(3) . ? C16' C21' 1.408(3) . ? C17' C18' 1.389(3) . ? C18' O7' 1.378(3) . ? C18' C19' 1.393(3) . ? C19' O8' 1.386(3) . ? C19' C20' 1.396(3) . ? C20' C21' 1.394(3) . ? C22' C23' 1.519(3) . ? C22' C42' 1.522(3) . ? C23' C28' 1.403(3) . ? C23' C24' 1.409(4) . ? C24' C25' 1.382(4) . ? C25' O9' 1.381(3) . ? C25' C26' 1.406(4) . ? C26' O10' 1.367(3) . ? C26' C27' 1.385(4) . ? C27' C28' 1.405(3) . ? C28' C29' 1.514(3) . ? C29' C30' 1.515(3) . ? C30' C35' 1.388(3) . ? C30' C31' 1.413(3) . ? C31' C32' 1.381(3) . ? C32' O3' 1.379(3) . ? C32' C33' 1.404(3) . ? C33' O11' 1.370(3) . ? C33' C34' 1.383(3) . ? C34' C35' 1.405(3) . ? C35' C36' 1.523(3) . ? C36' C37' 1.527(3) . ? C37' C42' 1.395(3) . ? C37' C38' 1.402(3) . ? C38' C39' 1.384(3) . ? C39' O6' 1.374(3) . ? C39' C40' 1.407(3) . ? C40' O12' 1.367(3) . ? C40' C41' 1.386(4) . ? C41' C42' 1.413(3) . ? C43' O1' 1.417(4) . ? C43' C44' 1.498(5) . ? C44' C45' 1.319(6) . ? C43" C44" 1.496(9) . ? C43" O1' 1.502(8) . ? C44" C45" 1.330(9) . ? C46' O2' 1.439(3) . ? C46' C47' 1.512(3) . ? C47' O3' 1.426(3) . ? C48' O4' 1.437(3) . ? C48' C49' 1.489(4) . ? C49' C50' 1.319(4) . ? C51' O5' 1.443(3) . ? C51' C52' 1.509(4) . ? C52' O6' 1.422(3) . ? C53' O7' 1.425(3) . ? C53' C54" 1.431(9) . ? C53' C54' 1.567(10) . ? C54' C55' 1.320(7) . ? C54" C55" 1.337(9) . ? C56' O8' 1.438(3) . ? C56' C57' 1.518(4) . ? C57' O9' 1.422(3) . ? C58' O10' 1.430(3) . ? C59' O11' 1.417(3) . ? C60' O12' 1.420(3) . ? 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 C21 C1 C2 111.73(19) . . ? C3 C2 C7 118.5(2) . . ? C3 C2 C1 117.9(2) . . ? C7 C2 C1 123.6(2) . . ? C4 C3 C2 122.3(2) . . ? O1 C4 C3 119.7(2) . . ? O1 C4 C5 121.0(2) . . ? C3 C4 C5 119.3(2) . . ? C6 C5 O2 118.1(2) . . ? C6 C5 C4 118.8(2) . . ? O2 C5 C4 123.0(2) . . ? C5 C6 C7 122.6(2) . . ? C6 C7 C2 118.4(2) . . ? C6 C7 C8 117.5(2) . . ? C2 C7 C8 124.1(2) . . ? C7 C8 C9 112.7(2) . . ? C14 C9 C10 119.6(2) . . ? C14 C9 C8 122.7(2) . . ? C10 C9 C8 117.7(2) . . ? C11 C10 C9 121.5(2) . . ? O4 C11 C10 125.5(3) . . ? O4 C11 C12 115.7(3) . . ? C10 C11 C12 118.8(2) . . ? O5 C12 C13 119.5(2) . . ? O5 C12 C11 120.8(2) . . ? C13 C12 C11 119.7(2) . . ? C12 C13 C14 122.0(2) . . ? C13 C14 C9 118.4(2) . . ? C13 C14 C15 118.2(2) . . ? C9 C14 C15 123.4(2) . . ? C16 C15 C14 115.45(19) . . ? C17 C16 C21 118.3(2) . . ? C17 C16 C15 118.1(2) . . ? C21 C16 C15 123.6(2) . . ? C18 C17 C16 122.7(2) . . ? O7 C18 C17 121.0(2) . . ? O7 C18 C19 119.8(2) . . ? C17 C18 C19 119.2(2) . . ? O8 C19 C18 118.8(2) . . ? O8 C19 C20 122.5(2) . . ? C18 C19 C20 118.7(2) . . ? C21 C20 C19 122.0(2) . . ? C20 C21 C16 119.1(2) . . ? C20 C21 C1 118.3(2) . . ? C16 C21 C1 122.7(2) . . ? C23 C22 C42 116.9(2) . . ? C28 C23 C24 118.4(2) . . ? C28 C23 C22 123.0(2) . . ? C24 C23 C22 118.6(2) . . ? C25 C24 C23 122.0(2) . . ? O9 C25 C24 123.7(2) . . ? O9 C25 C26 116.7(2) . . ? C24 C25 C26 119.6(2) . . ? O10 C26 C27 125.1(2) . . ? O10 C26 C25 116.2(2) . . ? C27 C26 C25 118.7(2) . . ? C26 C27 C28 122.2(2) . . ? C23 C28 C27 119.1(2) . . ? C23 C28 C29 123.2(2) . . ? C27 C28 C29 117.6(2) . . ? C30 C29 C28 110.9(2) . . ? C35 C30 C31 118.6(2) . . ? C35 C30 C29 124.3(2) . . ? C31 C30 C29 117.0(2) . . ? C32 C31 C30 122.4(2) . . ? O3 C32 C31 126.3(2) . . ? O3 C32 C33 114.8(2) . . ? C31 C32 C33 118.9(2) . . ? O11 C33 C34 125.4(2) . . ? O11 C33 C32 115.4(2) . . ? C34 C33 C32 119.1(2) . . ? C33 C34 C35 121.8(2) . . ? C30 C35 C34 119.0(2) . . ? C30 C35 C36 123.3(2) . . ? C34 C35 C36 117.6(2) . . ? C37 C36 C35 111.6(2) . . ? C38 C37 C42 118.6(2) . . ? C38 C37 C36 117.4(2) . . ? C42 C37 C36 124.0(2) . . ? C39 C38 C37 122.3(2) . . ? C38 C39 O6 118.7(2) . . ? C38 C39 C40 119.2(2) . . ? O6 C39 C40 121.9(2) . . ? O12 C40 C41 124.3(2) . . ? O12 C40 C39 116.4(2) . . ? C41 C40 C39 119.2(2) . . ? C40 C41 C42 121.1(2) . . ? C37 C42 C41 119.5(2) . . ? C37 C42 C22 123.2(2) . . ? C41 C42 C22 117.2(2) . . ? O1 C43 C44 105.7(4) . . ? C45 C44 C43 124.2(5) . . ? O1 C43* C44* 107.6(7) . . ? C45* C44* C43* 121.7(9) . . ? O2 C46 C47 108.4(2) . . ? O3 C47 C46 113.2(2) . . ? O4 C48 C49 110.2(3) . . ? C50 C49 C48 123.9(4) . . ? O5 C51 C52 107.0(2) . . ? O6 C52 C51 113.0(2) . . ? O7 C53 C54 109.9(2) . . ? C55 C54 C53 125.8(4) . . ? O8 C56 C57 106.5(2) . . ? O9 C57 C56 108.0(2) . . ? C4 O1 C43* 125.8(5) . . ? C4 O1 C43 108.0(3) . . ? C5 O2 C46 116.40(19) . . ? C32 O3 C47 118.28(19) . . ? C11 O4 C48 118.4(2) . . ? C12 O5 C51 114.5(2) . . ? C39 O6 C52 114.8(2) . . ? C18 O7 C53 114.78(19) . . ? C19 O8 C56 115.53(19) . . ? C25 O9 C57 115.2(2) . . ? C26 O10 C58 116.3(2) . . ? C33 O11 C59 117.4(2) . . ? C40 O12 C60 117.5(2) . . ? C21' C1' C2' 112.09(19) . . ? C3' C2' C7' 118.2(2) . . ? C3' C2' C1' 117.5(2) . . ? C7' C2' C1' 124.3(2) . . ? C4' C3' C2' 122.6(2) . . ? C3' C4' O1' 120.3(2) . . ? C3' C4' C5' 119.1(2) . . ? O1' C4' C5' 120.5(2) . . ? O2' C5' C6' 117.5(2) . . ? O2' C5' C4' 123.7(2) . . ? C6' C5' C4' 118.7(2) . . ? C5' C6' C7' 122.1(2) . . ? C6' C7' C2' 119.2(2) . . ? C6' C7' C8' 117.0(2) . . ? C2' C7' C8' 123.8(2) . . ? C9' C8' C7' 110.6(2) . . ? C10' C9' C14' 119.7(2) . . ? C10' C9' C8' 117.7(2) . . ? C14' C9' C8' 122.6(2) . . ? C11' C10' C9' 121.6(2) . . ? O4' C11' C10' 124.8(2) . . ? O4' C11' C12' 116.6(2) . . ? C10' C11' C12' 118.6(2) . . ? C13' C12' O5' 118.5(2) . . ? C13' C12' C11' 119.7(2) . . ? O5' C12' C11' 121.6(2) . . ? C12' C13' C14' 121.9(2) . . ? C13' C14' C9' 117.9(2) . . ? C13' C14' C15' 118.8(2) . . ? C9' C14' C15' 123.1(2) . . ? C16' C15' C14' 116.7(2) . . ? C17' C16' C21' 118.3(2) . . ? C17' C16' C15' 117.5(2) . . ? C21' C16' C15' 124.1(2) . . ? C18' C17' C16' 122.3(2) . . ? O7' C18' C17' 121.9(2) . . ? O7' C18' C19' 118.9(2) . . ? C17' C18' C19' 119.1(2) . . ? O8' C19' C18' 118.4(2) . . ? O8' C19' C20' 122.2(2) . . ? C18' C19' C20' 119.3(2) . . ? C21' C20' C19' 121.8(2) . . ? C20' C21' C16' 119.1(2) . . ? C20' C21' C1' 118.0(2) . . ? C16' C21' C1' 122.9(2) . . ? C23' C22' C42' 115.3(2) . . ? C28' C23' C24' 118.1(2) . . ? C28' C23' C22' 123.2(2) . . ? C24' C23' C22' 118.7(2) . . ? C25' C24' C23' 122.3(2) . . ? O9' C25' C24' 124.2(2) . . ? O9' C25' C26' 116.2(2) . . ? C24' C25' C26' 119.6(2) . . ? O10' C26' C27' 124.7(2) . . ? O10' C26' C25' 116.9(2) . . ? C27' C26' C25' 118.4(2) . . ? C26' C27' C28' 122.5(2) . . ? C23' C28' C27' 119.0(2) . . ? C23' C28' C29' 123.6(2) . . ? C27' C28' C29' 117.3(2) . . ? C28' C29' C30' 111.85(19) . . ? C35' C30' C31' 118.5(2) . . ? C35' C30' C29' 123.7(2) . . ? C31' C30' C29' 117.8(2) . . ? C32' C31' C30' 122.2(2) . . ? O3' C32' C31' 126.0(2) . . ? O3' C32' C33' 115.1(2) . . ? C31' C32' C33' 118.8(2) . . ? O11' C33' C34' 124.8(2) . . ? O11' C33' C32' 115.8(2) . . ? C34' C33' C32' 119.3(2) . . ? C33' C34' C35' 121.8(2) . . ? C30' C35' C34' 119.2(2) . . ? C30' C35' C36' 123.0(2) . . ? C34' C35' C36' 117.6(2) . . ? C35' C36' C37' 110.57(19) . . ? C42' C37' C38' 119.0(2) . . ? C42' C37' C36' 123.9(2) . . ? C38' C37' C36' 117.0(2) . . ? C39' C38' C37' 122.5(2) . . ? O6' C39' C38' 125.9(2) . . ? O6' C39' C40' 115.4(2) . . ? C38' C39' C40' 118.7(2) . . ? O12' C40' C41' 125.5(2) . . ? O12' C40' C39' 115.2(2) . . ? C41' C40' C39' 119.2(2) . . ? C40' C41' C42' 122.1(2) . . ? C37' C42' C41' 118.4(2) . . ? C37' C42' C22' 123.9(2) . . ? C41' C42' C22' 117.7(2) . . ? O1' C43' C44' 110.5(3) . . ? C45' C44' C43' 123.1(4) . . ? C44" C43" O1' 104.5(8) . . ? C45" C44" C43" 127.3(14) . . ? O2' C46' C47' 108.6(2) . . ? O3' C47' C46' 113.6(2) . . ? O4' C48' C49' 107.6(2) . . ? C50' C49' C48' 124.1(3) . . ? O5' C51' C52' 107.9(2) . . ? O6' C52' C51' 112.7(2) . . ? O7' C53' C54" 125.4(5) . . ? O7' C53' C54' 100.0(4) . . ? C55' C54' C53' 122.8(9) . . ? C55" C54" C53' 118.9(10) . . ? O8' C56' C57' 107.6(2) . . ? O9' C57' C56' 108.6(2) . . ? C4' O1' C43' 118.5(3) . . ? C4' O1' C43" 101.7(4) . . ? C5' O2' C46' 116.32(18) . . ? C32' O3' C47' 118.61(19) . . ? C11' O4' C48' 116.2(2) . . ? C12' O5' C51' 115.57(18) . . ? C39' O6' C52' 117.11(19) . . ? C18' O7' C53' 116.1(2) . . ? C19' O8' C56' 115.54(19) . . ? C25' O9' C57' 115.1(2) . . ? C26' O10' C58' 116.15(19) . . ? C33' O11' C59' 117.03(19) . . ? C40' O12' C60' 117.1(2) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.610 _refine_diff_density_min -1.512 _refine_diff_density_rms 0.076