data_CCDC-778898 _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' _chemical_formula_weight 973.08 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.8915(10) _cell_length_b 12.3865(8) _cell_length_c 28.2292(19) _cell_angle_alpha 90.00 _cell_angle_beta 105.398(3) _cell_angle_gamma 90.00 _cell_volume 5357.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 143(1) _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.206 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type 'none' _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 23381 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 25.05 _reflns_number_total 9396 _reflns_number_gt 7522 _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^)+(0.1405P)^2^+1.6792P] 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_number_reflns 9396 _refine_ls_number_parameters 689 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0902 _refine_ls_R_factor_gt 0.0781 _refine_ls_wR_factor_ref 0.2286 _refine_ls_wR_factor_gt 0.2131 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.005 _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 O1 O 0.69173(14) 0.73971(16) 0.54049(7) 0.0555(5) Uani 1 1 d . . . O2 O 0.78037(11) 0.70982(14) 0.63546(7) 0.0437(4) Uani 1 1 d . . . O3 O 0.72310(10) 0.57119(13) 0.70335(6) 0.0377(4) Uani 1 1 d . . . O4 O 0.58009(11) 0.71163(14) 0.80850(6) 0.0449(4) Uani 1 1 d . B . O5 O 0.40783(12) 0.75521(15) 0.79444(7) 0.0482(5) Uani 1 1 d . . . O6 O 0.27992(13) 0.58732(15) 0.79359(7) 0.0503(5) Uani 1 1 d . . . O7 O 0.16373(15) 0.8638(2) 0.55614(10) 0.0799(7) Uani 1 1 d D . . O8 O 0.23881(13) 0.85440(17) 0.48435(7) 0.0565(5) Uani 1 1 d . C . O9 O 0.27843(14) 0.64694(17) 0.42920(6) 0.0558(5) Uani 1 1 d . . . O10 O 0.45420(13) 0.69474(16) 0.47251(7) 0.0518(5) Uani 1 1 d . . . O11 O 0.68227(11) 0.36345(13) 0.71716(7) 0.0461(5) Uani 1 1 d . . . O12 O 0.13437(13) 0.6859(2) 0.73381(8) 0.0666(6) Uani 1 1 d . . . C1 C 0.50903(17) 1.0238(2) 0.58563(10) 0.0422(6) Uani 1 1 d . C . H1A H 0.5106 1.0542 0.5542 0.056 Uiso 1 1 calc R . . H1B H 0.5206 1.0819 0.6095 0.056 Uiso 1 1 calc R . . C2 C 0.58146(16) 0.94075(19) 0.60073(9) 0.0393(5) Uani 1 1 d . . . C3 C 0.60119(17) 0.8776(2) 0.56409(9) 0.0415(6) Uani 1 1 d . . . H3 H 0.5692 0.8873 0.5316 0.055 Uiso 1 1 calc R . . C4 C 0.66708(17) 0.80111(19) 0.57477(9) 0.0420(6) Uani 1 1 d . . . C5 C 0.71331(16) 0.78407(19) 0.62331(9) 0.0386(5) Uani 1 1 d . . . C6 C 0.69561(16) 0.84702(19) 0.65957(9) 0.0388(5) Uani 1 1 d . . . H6 H 0.7283 0.8370 0.6919 0.052 Uiso 1 1 calc R . . C7 C 0.63020(16) 0.92549(18) 0.64951(9) 0.0385(5) Uani 1 1 d . . . C8 C 0.61400(17) 0.98723(19) 0.69232(9) 0.0412(6) Uani 1 1 d . . . H8A H 0.5890 1.0570 0.6808 0.055 Uiso 1 1 calc R . . H8B H 0.6693 0.9998 0.7163 0.055 Uiso 1 1 calc R . . C9 C 0.55325(17) 0.92872(19) 0.71700(9) 0.0395(6) Uani 1 1 d . . . C10 C 0.58933(16) 0.84717(19) 0.75065(9) 0.0399(6) Uani 1 1 d . C . H10 H 0.6485 0.8318 0.7568 0.053 Uiso 1 1 calc R . . C11 C 0.53955(16) 0.78905(19) 0.77495(9) 0.0393(5) Uani 1 1 d . . . C12 C 0.45097(16) 0.8136(2) 0.76677(9) 0.0412(6) Uani 1 1 d . C . C13 C 0.41478(17) 0.8941(2) 0.73360(9) 0.0418(6) Uani 1 1 d . . . H13 H 0.3560 0.9109 0.7284 0.056 Uiso 1 1 calc R C . C14 C 0.46449(17) 0.9507(2) 0.70777(9) 0.0415(6) Uani 1 1 d . C . C15 C 0.41768(19) 1.0330(2) 0.66984(10) 0.0473(6) Uani 1 1 d . . . H15A H 0.3722 1.0673 0.6817 0.063 Uiso 1 1 calc R C . H15B H 0.4590 1.0885 0.6668 0.063 Uiso 1 1 calc R . . C16 C 0.37688(17) 0.9857(2) 0.61931(9) 0.0427(6) Uani 1 1 d . C . C17 C 0.29157(19) 0.9462(2) 0.61014(11) 0.0522(7) Uani 1 1 d . . . H17 H 0.2638 0.9489 0.6353 0.069 Uiso 1 1 calc R C . C18 C 0.24719(18) 0.9037(2) 0.56580(12) 0.0540(7) Uani 1 1 d . C . C19 C 0.28810(18) 0.8981(2) 0.52736(10) 0.0476(6) Uani 1 1 d . . . C20 C 0.37203(17) 0.9367(2) 0.53589(9) 0.0430(6) Uani 1 1 d . C . H20 H 0.3995 0.9336 0.5107 0.057 Uiso 1 1 calc R . . C21 C 0.41752(17) 0.98045(19) 0.58124(9) 0.0425(6) Uani 1 1 d . . . C22 C 0.22068(18) 0.5716(3) 0.58588(10) 0.0517(7) Uani 1 1 d . . . H22A H 0.1694 0.6160 0.5731 0.069 Uiso 1 1 calc R . . H22B H 0.2048 0.4987 0.5745 0.069 Uiso 1 1 calc R . . C23 C 0.28949(16) 0.6096(2) 0.56069(9) 0.0427(6) Uani 1 1 d . . . C24 C 0.26012(18) 0.6076(2) 0.50945(10) 0.0478(6) Uani 1 1 d . . . H24 H 0.2033 0.5850 0.4950 0.064 Uiso 1 1 calc R . . C25 C 0.31177(18) 0.6377(2) 0.47946(9) 0.0457(6) Uani 1 1 d . . . C26 C 0.39889(17) 0.6635(2) 0.50056(9) 0.0424(6) Uani 1 1 d . . . C27 C 0.42841(16) 0.66810(19) 0.55109(9) 0.0380(5) Uani 1 1 d . . . H27 H 0.4865 0.6860 0.5652 0.051 Uiso 1 1 calc R . . C28 C 0.37443(16) 0.64678(19) 0.58196(9) 0.0376(5) Uani 1 1 d . . . C29 C 0.41586(15) 0.66972(19) 0.63613(8) 0.0360(5) Uani 1 1 d . . . H29A H 0.4434 0.7402 0.6394 0.048 Uiso 1 1 calc R . . H29B H 0.3706 0.6715 0.6534 0.048 Uiso 1 1 calc R . . C30 C 0.48336(15) 0.58572(18) 0.65966(8) 0.0338(5) Uani 1 1 d . . . C31 C 0.57161(15) 0.61289(18) 0.67145(8) 0.0343(5) Uani 1 1 d . . . H31 H 0.5872 0.6835 0.6665 0.046 Uiso 1 1 calc R . . C32 C 0.63674(15) 0.53855(18) 0.69022(8) 0.0343(5) Uani 1 1 d . . . C33 C 0.61389(16) 0.43264(19) 0.69797(8) 0.0378(5) Uani 1 1 d . . . C34 C 0.52671(16) 0.40505(19) 0.68705(9) 0.0393(6) Uani 1 1 d . . . H34 H 0.5115 0.3348 0.6929 0.052 Uiso 1 1 calc R . . C35 C 0.46077(16) 0.47927(19) 0.66748(8) 0.0374(5) Uani 1 1 d . . . C36 C 0.36690(16) 0.4418(2) 0.65359(9) 0.0420(6) Uani 1 1 d . . . H36A H 0.3650 0.3688 0.6658 0.056 Uiso 1 1 calc R . . H36B H 0.3464 0.4390 0.6180 0.056 Uiso 1 1 calc R . . C37 C 0.30441(16) 0.5108(2) 0.67262(10) 0.0440(6) Uani 1 1 d . . . C38 C 0.31683(17) 0.5208(2) 0.72310(10) 0.0440(6) Uani 1 1 d . . . H38 H 0.3633 0.4848 0.7442 0.058 Uiso 1 1 calc R C . C39 C 0.26191(18) 0.5827(2) 0.74291(10) 0.0476(6) Uani 1 1 d . . . C40 C 0.19022(18) 0.6325(2) 0.71194(11) 0.0520(7) Uani 1 1 d . . . C41 C 0.17992(18) 0.6274(3) 0.66164(11) 0.0546(7) Uani 1 1 d . . . H41 H 0.1333 0.6636 0.6408 0.073 Uiso 1 1 calc R . . C42 C 0.23694(17) 0.5699(2) 0.64135(10) 0.0498(7) Uani 1 1 d . . . C43 C 0.6671(2) 0.7764(2) 0.49100(10) 0.0508(7) Uani 1 1 d . . . H43A H 0.6818 0.8521 0.4894 0.068 Uiso 1 1 calc R . . H43B H 0.6047 0.7680 0.4772 0.068 Uiso 1 1 calc R . . C44 C 0.7148(2) 0.7110(2) 0.46371(10) 0.0541(7) Uani 1 1 d . . . H44 H 0.7147 0.6365 0.4678 0.072 Uiso 1 1 calc R . . C45 C 0.7574(2) 0.7496(3) 0.43406(12) 0.0664(9) Uani 1 1 d . . . H45A H 0.7589 0.8237 0.4290 0.088 Uiso 1 1 calc R . . H45B H 0.7864 0.7031 0.4179 0.088 Uiso 1 1 calc R . . C46 C 0.75427(18) 0.5989(2) 0.62416(9) 0.0432(6) Uani 1 1 d . . . H46A H 0.7860 0.5686 0.6023 0.058 Uiso 1 1 calc R . . H46B H 0.6924 0.5956 0.6078 0.058 Uiso 1 1 calc R . . C47 C 0.77338(16) 0.5356(2) 0.67097(9) 0.0404(6) Uani 1 1 d . . . H47A H 0.7611 0.4599 0.6633 0.054 Uiso 1 1 calc R . . H47B H 0.8350 0.5421 0.6876 0.054 Uiso 1 1 calc R . . C48 C 0.5470(2) 0.6043(2) 0.79733(11) 0.0529(7) Uani 1 1 d D . . H48A H 0.5326 0.5928 0.7621 0.070 Uiso 0.63 1 calc PR A 1 H48B H 0.4940 0.5956 0.8078 0.070 Uiso 0.63 1 calc PR A 1 H48X H 0.4846 0.6075 0.7823 0.070 Uiso 0.37 1 calc PR A 2 H48Y H 0.5743 0.5716 0.7740 0.070 Uiso 0.37 1 calc PR A 2 C49 C 0.6120(3) 0.5240(4) 0.82229(18) 0.0557(11) Uani 0.63 1 d PD B 1 H49 H 0.6663 0.5280 0.8158 0.074 Uiso 0.63 1 calc PR B 1 C49' C 0.5634(6) 0.5394(5) 0.8404(3) 0.058(2) Uani 0.37 1 d PD B 2 H49' H 0.5409 0.5677 0.8650 0.077 Uiso 0.37 1 calc PR B 2 C50 C 0.6030(3) 0.4501(3) 0.8516(2) 0.1037(16) Uani 1 1 d D . . H50A H 0.5502 0.4422 0.8595 0.138 Uiso 0.63 1 calc PR B 1 H50B H 0.6492 0.4038 0.8652 0.138 Uiso 0.63 1 calc PR B 1 H50X H 0.6277 0.4158 0.8292 0.138 Uiso 0.37 1 calc PR B 2 H50Y H 0.6073 0.4191 0.8822 0.138 Uiso 0.37 1 calc PR B 2 C51 C 0.31903(17) 0.7808(2) 0.79089(11) 0.0484(6) Uani 1 1 d . C 2 H51A H 0.2862 0.7856 0.7567 0.064 Uiso 1 1 calc R C 2 H51B H 0.3152 0.8496 0.8066 0.064 Uiso 1 1 calc R C 2 C52 C 0.28287(19) 0.6931(2) 0.81596(11) 0.0519(7) Uani 1 1 d . C 2 H52A H 0.3179 0.6883 0.8497 0.069 Uiso 1 1 calc R C 2 H52B H 0.2241 0.7129 0.8166 0.069 Uiso 1 1 calc R C 2 C53 C 0.1055(4) 0.8984(9) 0.5825(3) 0.116(3) Uani 0.60 1 d PDU D 3 H53A H 0.1050 0.9766 0.5836 0.155 Uiso 0.60 1 calc PR D 3 H53B H 0.1243 0.8716 0.6159 0.155 Uiso 0.60 1 calc PR D 3 C54 C 0.0146(4) 0.8571(11) 0.5582(4) 0.155(4) Uani 0.60 1 d PDU D 3 H54 H 0.0078 0.7826 0.5557 0.206 Uiso 0.60 1 calc PR D 3 C55 C -0.0575(6) 0.9169(15) 0.5397(4) 0.231(9) Uani 0.60 1 d PDU D 3 H55A H -0.0543 0.9918 0.5413 0.307 Uiso 0.60 1 calc PR D 3 H55B H -0.1105 0.8832 0.5255 0.307 Uiso 0.60 1 calc PR D 3 C53' C 0.0961(6) 0.9259(11) 0.5271(4) 0.131(5) Uani 0.40 1 d PDU D 4 H53C H 0.0465 0.8800 0.5125 0.174 Uiso 0.40 1 calc PR D 4 H53D H 0.1153 0.9596 0.5007 0.174 Uiso 0.40 1 calc PR D 4 C54' C 0.0697(9) 1.0110(11) 0.5579(7) 0.174(7) Uani 0.40 1 d PDU D 4 H54' H 0.0405 1.0731 0.5440 0.232 Uiso 0.40 1 calc PR D 4 C55' C 0.0894(13) 0.994(2) 0.6052(7) 0.243(12) Uani 0.40 1 d PDU D 4 H55C H 0.1186 0.9315 0.6183 0.323 Uiso 0.40 1 calc PR D 4 H55D H 0.0742 1.0449 0.6257 0.323 Uiso 0.40 1 calc PR D 4 C56 C 0.2728(2) 0.8451(2) 0.44196(11) 0.0579(7) Uani 1 1 d . . . H56A H 0.3357 0.8371 0.4522 0.077 Uiso 1 1 calc R C . H56B H 0.2587 0.9093 0.4217 0.077 Uiso 1 1 calc R . . C57 C 0.2316(2) 0.7478(3) 0.41363(10) 0.0618(8) Uani 1 1 d . C . H57A H 0.1726 0.7405 0.4169 0.082 Uiso 1 1 calc R . . H57B H 0.2277 0.7593 0.3791 0.082 Uiso 1 1 calc R . . C58 C 0.4715(3) 0.6127(3) 0.44088(13) 0.0774(10) Uani 1 1 d . . . H58A H 0.5017 0.5539 0.4603 0.116 Uiso 1 1 calc R . . H58B H 0.5072 0.6419 0.4213 0.116 Uiso 1 1 calc R . . H58C H 0.4175 0.5872 0.4197 0.116 Uiso 1 1 calc R . . C59 C 0.6625(2) 0.2518(2) 0.71507(13) 0.0604(8) Uani 1 1 d . . . H59A H 0.6267 0.2361 0.7368 0.091 Uiso 1 1 calc R . . H59B H 0.7156 0.2110 0.7249 0.091 Uiso 1 1 calc R . . H59C H 0.6317 0.2325 0.6821 0.091 Uiso 1 1 calc R . . C60 C 0.0566(3) 0.7283(6) 0.70315(17) 0.135(2) Uani 1 1 d . . . H60A H 0.0704 0.7810 0.6815 0.202 Uiso 1 1 calc R C . H60B H 0.0232 0.7617 0.7229 0.202 Uiso 1 1 calc R . . H60C H 0.0231 0.6710 0.6842 0.202 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0811(14) 0.0488(11) 0.0426(10) 0.0104(8) 0.0270(10) 0.0233(10) O2 0.0444(9) 0.0358(9) 0.0504(10) 0.0063(7) 0.0118(8) 0.0010(7) O3 0.0376(9) 0.0357(9) 0.0362(9) -0.0007(7) 0.0034(7) -0.0041(7) O4 0.0467(10) 0.0420(10) 0.0413(10) 0.0016(7) 0.0036(8) -0.0040(8) O5 0.0469(10) 0.0512(11) 0.0502(11) 0.0074(8) 0.0193(8) 0.0042(8) O6 0.0613(11) 0.0538(11) 0.0412(10) 0.0002(8) 0.0231(9) -0.0040(9) O7 0.0586(14) 0.0973(19) 0.0901(18) -0.0230(14) 0.0305(13) -0.0169(13) O8 0.0559(11) 0.0595(12) 0.0515(11) -0.0065(9) 0.0098(9) 0.0010(9) O9 0.0696(13) 0.0604(12) 0.0323(9) -0.0054(8) 0.0046(9) -0.0013(10) O10 0.0626(12) 0.0563(12) 0.0403(10) -0.0018(8) 0.0203(9) -0.0028(9) O11 0.0486(10) 0.0283(9) 0.0529(11) 0.0046(7) -0.0010(8) -0.0016(7) O12 0.0534(12) 0.0928(17) 0.0590(13) -0.0030(11) 0.0243(10) 0.0129(11) C1 0.0556(15) 0.0306(12) 0.0437(14) 0.0054(10) 0.0186(12) 0.0007(11) C2 0.0459(13) 0.0324(12) 0.0405(13) 0.0062(10) 0.0131(11) -0.0054(10) C3 0.0509(14) 0.0352(13) 0.0389(13) 0.0067(10) 0.0126(11) 0.0024(11) C4 0.0525(14) 0.0347(13) 0.0434(14) 0.0047(10) 0.0208(11) 0.0031(11) C5 0.0418(13) 0.0311(12) 0.0436(13) 0.0063(10) 0.0124(10) -0.0012(10) C6 0.0424(13) 0.0321(12) 0.0415(13) 0.0028(10) 0.0103(10) -0.0076(10) C7 0.0434(13) 0.0295(12) 0.0430(13) 0.0020(10) 0.0125(11) -0.0098(10) C8 0.0463(13) 0.0319(12) 0.0447(14) -0.0034(10) 0.0110(11) -0.0060(10) C9 0.0498(14) 0.0318(12) 0.0372(13) -0.0091(10) 0.0122(11) -0.0038(11) C10 0.0423(12) 0.0365(13) 0.0385(13) -0.0099(10) 0.0067(10) -0.0028(10) C11 0.0460(13) 0.0345(12) 0.0357(12) -0.0040(10) 0.0077(10) -0.0019(10) C12 0.0442(13) 0.0411(13) 0.0395(13) -0.0048(11) 0.0134(11) -0.0019(11) C13 0.0463(14) 0.0383(13) 0.0422(14) -0.0039(11) 0.0141(11) 0.0048(11) C14 0.0511(14) 0.0320(12) 0.0427(13) -0.0063(10) 0.0148(11) 0.0006(11) C15 0.0590(16) 0.0371(13) 0.0486(15) -0.0010(11) 0.0193(13) 0.0080(12) C16 0.0527(14) 0.0330(12) 0.0447(14) 0.0018(10) 0.0168(11) 0.0084(11) C17 0.0575(16) 0.0524(16) 0.0522(16) -0.0001(13) 0.0241(13) 0.0072(13) C18 0.0482(15) 0.0535(16) 0.0623(18) 0.0014(13) 0.0182(13) -0.0010(13) C19 0.0527(15) 0.0400(14) 0.0486(15) 0.0021(11) 0.0109(12) 0.0073(12) C20 0.0496(14) 0.0385(13) 0.0425(14) 0.0067(11) 0.0147(11) 0.0111(11) C21 0.0535(15) 0.0313(12) 0.0434(14) 0.0063(10) 0.0140(11) 0.0107(11) C22 0.0437(14) 0.0687(19) 0.0413(14) -0.0050(13) 0.0089(11) -0.0057(13) C23 0.0449(13) 0.0424(14) 0.0387(13) -0.0038(11) 0.0075(11) -0.0033(11) C24 0.0488(15) 0.0488(15) 0.0420(14) -0.0043(12) 0.0052(12) -0.0054(12) C25 0.0582(16) 0.0422(14) 0.0339(13) -0.0030(10) 0.0071(11) -0.0015(12) C26 0.0533(15) 0.0391(13) 0.0369(13) -0.0002(10) 0.0156(11) 0.0016(11) C27 0.0413(12) 0.0342(12) 0.0376(13) 0.0001(10) 0.0087(10) 0.0017(10) C28 0.0425(12) 0.0329(12) 0.0363(12) -0.0017(9) 0.0085(10) -0.0001(10) C29 0.0372(12) 0.0361(12) 0.0336(12) -0.0041(9) 0.0074(9) -0.0029(10) C30 0.0408(12) 0.0330(12) 0.0268(11) -0.0035(9) 0.0076(9) -0.0019(10) C31 0.0440(12) 0.0266(11) 0.0317(11) -0.0006(9) 0.0089(10) -0.0057(10) C32 0.0396(12) 0.0299(11) 0.0317(11) -0.0026(9) 0.0065(9) -0.0045(9) C33 0.0419(13) 0.0337(12) 0.0334(12) -0.0007(9) 0.0025(10) 0.0005(10) C34 0.0499(14) 0.0308(12) 0.0364(12) -0.0020(10) 0.0100(11) -0.0090(10) C35 0.0447(13) 0.0355(12) 0.0323(12) -0.0028(9) 0.0108(10) -0.0066(10) C36 0.0425(13) 0.0423(14) 0.0418(13) -0.0056(11) 0.0122(11) -0.0108(11) C37 0.0420(13) 0.0469(14) 0.0452(14) -0.0048(11) 0.0153(11) -0.0111(11) C38 0.0441(13) 0.0460(14) 0.0443(14) -0.0004(11) 0.0160(11) -0.0096(11) C39 0.0529(15) 0.0519(15) 0.0429(14) 0.0015(12) 0.0212(12) -0.0107(12) C40 0.0466(15) 0.0628(18) 0.0515(16) -0.0002(13) 0.0219(13) 0.0009(13) C41 0.0418(14) 0.076(2) 0.0471(15) 0.0033(14) 0.0130(12) -0.0018(14) C42 0.0428(14) 0.0620(17) 0.0455(15) -0.0044(13) 0.0133(12) -0.0102(13) C43 0.0643(17) 0.0510(15) 0.0368(13) 0.0040(11) 0.0127(12) 0.0059(13) C44 0.0736(19) 0.0463(15) 0.0448(15) 0.0001(12) 0.0196(14) 0.0049(14) C45 0.089(2) 0.0579(19) 0.0588(19) -0.0012(15) 0.0319(17) -0.0025(17) C46 0.0493(14) 0.0372(13) 0.0446(14) 0.0017(11) 0.0148(11) 0.0049(11) C47 0.0386(12) 0.0351(13) 0.0466(14) 0.0026(10) 0.0099(10) 0.0037(10) C48 0.0609(17) 0.0427(15) 0.0516(16) -0.0011(12) 0.0087(13) 0.0003(13) C49 0.054(3) 0.046(3) 0.066(3) 0.003(2) 0.014(2) 0.003(2) C49' 0.066(5) 0.042(4) 0.068(5) 0.011(4) 0.021(4) -0.005(4) C50 0.085(3) 0.081(3) 0.148(4) 0.054(3) 0.036(3) 0.028(2) C51 0.0454(14) 0.0504(15) 0.0529(15) -0.0010(12) 0.0193(12) 0.0052(12) C52 0.0558(16) 0.0543(17) 0.0511(16) -0.0061(13) 0.0238(13) -0.0009(13) C53 0.076(4) 0.184(8) 0.107(5) -0.068(6) 0.057(4) -0.054(5) C54 0.065(4) 0.266(13) 0.145(8) -0.054(8) 0.048(5) -0.027(6) C55 0.067(5) 0.50(3) 0.128(9) -0.070(12) 0.024(5) 0.028(9) C53' 0.047(5) 0.186(13) 0.153(11) -0.034(10) 0.015(6) 0.007(7) C54' 0.093(9) 0.193(15) 0.265(17) -0.026(14) 0.098(12) 0.001(10) C55' 0.153(16) 0.37(3) 0.239(16) -0.182(19) 0.106(16) -0.116(18) C56 0.0709(19) 0.0552(17) 0.0445(15) 0.0054(13) 0.0101(14) 0.0060(15) C57 0.0693(19) 0.071(2) 0.0372(14) 0.0035(14) -0.0004(13) 0.0039(16) C58 0.099(3) 0.083(2) 0.063(2) -0.0191(18) 0.044(2) 0.004(2) C59 0.0677(18) 0.0279(13) 0.076(2) 0.0084(13) 0.0022(15) -0.0027(13) C60 0.080(3) 0.248(7) 0.076(3) -0.007(4) 0.020(2) 0.085(4) _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 O1 C4 1.367(3) . ? O1 C43 1.421(3) . ? O2 C5 1.380(3) . ? O2 C46 1.446(3) . ? O3 C32 1.383(3) . ? O3 C47 1.434(3) . ? O4 C11 1.381(3) . ? O4 C48 1.434(3) . ? O5 C12 1.374(3) . ? O5 C51 1.424(3) . ? O6 C39 1.384(3) . ? O6 C52 1.449(3) . ? O7 C18 1.373(4) . ? O7 C53' 1.397(8) . ? O7 C53 1.398(6) . ? O8 C19 1.370(3) . ? O8 C56 1.442(4) . ? O9 C25 1.381(3) . ? O9 C57 1.461(4) . ? O10 C26 1.385(3) . ? O10 C58 1.427(4) . ? O11 C33 1.377(3) . ? O11 C59 1.416(3) . ? O12 C40 1.377(3) . ? O12 C60 1.409(5) . ? C1 C2 1.518(3) . ? C1 C21 1.524(4) . ? C2 C3 1.397(4) . ? C2 C7 1.402(3) . ? C3 C4 1.385(4) . ? C4 C5 1.388(4) . ? C5 C6 1.374(4) . ? C6 C7 1.396(3) . ? C7 C8 1.509(3) . ? C8 C9 1.516(3) . ? C9 C14 1.391(4) . ? C9 C10 1.401(4) . ? C10 C11 1.379(4) . ? C11 C12 1.398(4) . ? C12 C13 1.384(4) . ? C13 C14 1.398(4) . ? C14 C15 1.522(4) . ? C15 C16 1.519(4) . ? C16 C21 1.395(4) . ? C16 C17 1.399(4) . ? C17 C18 1.368(4) . ? C18 C19 1.407(4) . ? C19 C20 1.376(4) . ? C20 C21 1.401(4) . ? C22 C42 1.518(4) . ? C22 C23 1.528(4) . ? C23 C24 1.397(4) . ? C23 C28 1.401(3) . ? C24 C25 1.378(4) . ? C25 C26 1.391(4) . ? C26 C27 1.379(3) . ? C27 C28 1.401(3) . ? C28 C29 1.522(3) . ? C29 C30 1.515(3) . ? C30 C31 1.394(3) . ? C30 C35 1.399(3) . ? C31 C32 1.382(3) . ? C32 C33 1.394(3) . ? C33 C34 1.380(3) . ? C34 C35 1.393(3) . ? C35 C36 1.511(3) . ? C36 C37 1.513(4) . ? C37 C38 1.391(4) . ? C37 C42 1.400(4) . ? C38 C39 1.386(4) . ? C39 C40 1.383(4) . ? C40 C41 1.387(4) . ? C41 C42 1.390(4) . ? C43 C44 1.461(4) . ? C44 C45 1.299(4) . ? C46 C47 1.497(3) . ? C48 C49' 1.423(7) . ? C48 C49 1.473(5) . ? C49 C50 1.267(5) . ? C49' C50 1.271(7) . ? C51 C52 1.492(4) . ? C53 C54 1.514(8) . ? C54 C55 1.348(9) . ? C53' C54' 1.497(9) . ? C54' C55' 1.302(10) . ? C56 C57 1.498(4) . ? 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 C4 O1 C43 117.5(2) . . ? C5 O2 C46 114.89(19) . . ? C32 O3 C47 114.86(17) . . ? C11 O4 C48 114.57(19) . . ? C12 O5 C51 118.5(2) . . ? C39 O6 C52 117.5(2) . . ? C18 O7 C53' 118.1(6) . . ? C18 O7 C53 121.7(3) . . ? C53' O7 C53 68.2(7) . . ? C19 O8 C56 121.0(2) . . ? C25 O9 C57 113.9(2) . . ? C26 O10 C58 114.6(2) . . ? C33 O11 C59 116.6(2) . . ? C40 O12 C60 117.9(3) . . ? C2 C1 C21 114.8(2) . . ? C3 C2 C7 118.5(2) . . ? C3 C2 C1 118.3(2) . . ? C7 C2 C1 123.2(2) . . ? C4 C3 C2 121.8(2) . . ? O1 C4 C3 124.7(2) . . ? O1 C4 C5 116.0(2) . . ? C3 C4 C5 119.4(2) . . ? C6 C5 O2 119.3(2) . . ? C6 C5 C4 119.3(2) . . ? O2 C5 C4 121.2(2) . . ? C5 C6 C7 122.2(2) . . ? C6 C7 C2 118.8(2) . . ? C6 C7 C8 117.8(2) . . ? C2 C7 C8 123.4(2) . . ? C7 C8 C9 112.98(19) . . ? C14 C9 C10 118.7(2) . . ? C14 C9 C8 123.9(2) . . ? C10 C9 C8 117.4(2) . . ? C11 C10 C9 121.9(2) . . ? C10 C11 O4 118.6(2) . . ? C10 C11 C12 119.3(2) . . ? O4 C11 C12 122.0(2) . . ? O5 C12 C13 125.7(2) . . ? O5 C12 C11 115.1(2) . . ? C13 C12 C11 119.2(2) . . ? C12 C13 C14 121.6(2) . . ? C9 C14 C13 119.3(2) . . ? C9 C14 C15 123.0(2) . . ? C13 C14 C15 117.7(2) . . ? C16 C15 C14 114.1(2) . . ? C21 C16 C17 117.7(2) . . ? C21 C16 C15 124.9(2) . . ? C17 C16 C15 117.4(2) . . ? C18 C17 C16 122.9(3) . . ? C17 C18 O7 123.8(3) . . ? C17 C18 C19 119.5(3) . . ? O7 C18 C19 116.7(3) . . ? O8 C19 C20 126.3(3) . . ? O8 C19 C18 115.5(2) . . ? C20 C19 C18 118.2(3) . . ? C19 C20 C21 122.4(2) . . ? C16 C21 C20 119.3(2) . . ? C16 C21 C1 123.2(2) . . ? C20 C21 C1 117.4(2) . . ? C42 C22 C23 122.5(2) . . ? C24 C23 C28 117.9(2) . . ? C24 C23 C22 113.1(2) . . ? C28 C23 C22 128.9(2) . . ? C25 C24 C23 122.8(2) . . ? C24 C25 O9 121.7(2) . . ? C24 C25 C26 119.1(2) . . ? O9 C25 C26 119.2(2) . . ? C27 C26 O10 119.1(2) . . ? C27 C26 C25 118.6(2) . . ? O10 C26 C25 122.0(2) . . ? C26 C27 C28 122.6(2) . . ? C27 C28 C23 118.3(2) . . ? C27 C28 C29 114.6(2) . . ? C23 C28 C29 127.0(2) . . ? C30 C29 C28 112.28(19) . . ? C31 C30 C35 118.3(2) . . ? C31 C30 C29 119.3(2) . . ? C35 C30 C29 122.3(2) . . ? C32 C31 C30 122.3(2) . . ? C31 C32 O3 119.79(19) . . ? C31 C32 C33 119.2(2) . . ? O3 C32 C33 120.9(2) . . ? O11 C33 C34 125.1(2) . . ? O11 C33 C32 115.9(2) . . ? C34 C33 C32 119.1(2) . . ? C33 C34 C35 122.0(2) . . ? C34 C35 C30 119.1(2) . . ? C34 C35 C36 119.1(2) . . ? C30 C35 C36 121.7(2) . . ? C35 C36 C37 115.4(2) . . ? C38 C37 C42 118.4(2) . . ? C38 C37 C36 119.1(2) . . ? C42 C37 C36 122.4(2) . . ? C39 C38 C37 121.9(3) . . ? C40 C39 O6 123.0(2) . . ? C40 C39 C38 119.5(2) . . ? O6 C39 C38 117.4(2) . . ? O12 C40 C39 116.8(2) . . ? O12 C40 C41 124.5(3) . . ? C39 C40 C41 118.7(3) . . ? C40 C41 C42 122.2(3) . . ? C41 C42 C37 118.8(3) . . ? C41 C42 C22 117.8(3) . . ? C37 C42 C22 123.3(3) . . ? O1 C43 C44 107.2(2) . . ? C45 C44 C43 124.6(3) . . ? O2 C46 C47 108.9(2) . . ? O3 C47 C46 112.63(19) . . ? C49' C48 O4 111.3(4) . . ? C49' C48 C49 42.6(4) . . ? O4 C48 C49 110.5(3) . . ? C50 C49 C48 127.8(4) . . ? C50 C49' C48 132.1(7) . . ? C49 C50 C49' 49.0(4) . . ? O5 C51 C52 107.7(2) . . ? O6 C52 C51 115.0(2) . . ? O7 C53 C54 110.1(5) . . ? C55 C54 C53 126.9(11) . . ? O7 C53' C54' 109.7(7) . . ? C55' C54' C53' 117.1(10) . . ? O8 C56 C57 107.5(3) . . ? O9 C57 C56 114.4(2) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.670 _refine_diff_density_min -0.324 _refine_diff_density_rms 0.070 # SQUEEZE RESULTS # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 0.000 267 35 ' ' 2 1.000 0.500 0.500 267 35 ' '