# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email HARRY.ANDERSON@CHEM.OX.AC.UK _publ_contact_author_name 'Dr Harry Anderson' _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_address ; Department of Chemistry Oxford University Dyson Perrins Lab South Parks Road Oxford OX1 3QY UNITED KINGDOM ; _publ_section_title ; Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki coupling ; loop_ _publ_author_name 'Harry Anderson' 'Alexander Krivokapic' 'Jasper J. Michels' 'Andrew Tang' 'Jun Terao' data_CRYSTALS_cif _database_code_depnum_ccdc_archive 'CCDC 220680' _audit_creation_date 03-03-11 _audit_creation_method CRYSTALS_ver_12-03-99 #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 13.8627(3) _cell_angle_alpha 65.1372(7) _cell_length_b 17.1623(3) _cell_angle_beta 70.6427(7) _cell_length_c 20.0027(4) _cell_angle_gamma 66.0815(7) _cell_volume 3872.01(13) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z # choose from: rm (reference molecule of # known chirality), ad (anomolous # dispersion - ie. Flack param), rmad # (both rm and ad), syn (known from # synthetic pathway), unk (unknown) # or . (not applicable). _chemical_absolute_configuration unk loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C62 H102 O50 ' _chemical_formula_moiety ' C62 H78 O38, 12(H2 O) ' _chemical_compound_source ; ? ; _chemical_formula_weight 1647.5 _cell_measurement_reflns_used 16103 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1711.303 _exptl_absorpt_coefficient_mu 0.124 # Sheldrick geometric definitions 0.98 0.98 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; USER DEFINED STRUCTURE SOLUTION ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.98 _exptl_absorpt_correction_T_max 0.98 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 29735 _reflns_number_total 17278 _diffrn_reflns_av_R_equivalents 0.03 # Number of reflections with Friedels Law is 17278 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 17622 _diffrn_reflns_theta_min 2.439 _diffrn_reflns_theta_max 27.506 _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 24.205 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -16 _reflns_limit_h_max 17 _reflns_limit_k_min -19 _reflns_limit_k_max 22 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _refine_diff_density_min -0.50 _refine_diff_density_max 0.77 _refine_ls_number_reflns 11654 _refine_ls_number_restraints 85 _refine_ls_number_parameters 1838 #_refine_ls_R_factor_ref 0.0950 _refine_ls_wR_factor_ref 0.1090 _refine_ls_goodness_of_fit_ref 1.1220 #_reflns_number_all 17236 _refine_ls_R_factor_all 0.1271 _refine_ls_wR_factor_all 0.1387 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.50u(I) _reflns_number_gt 11654 _refine_ls_R_factor_gt 0.0950 _refine_ls_wR_factor_gt 0.1090 _refine_ls_shift/su_max 0.040526 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 A~i~ are: 2.23 1.34 1.38 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; User-defined structure solution reference Nonius BV, COLLECT Software, 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 # Replace trailing . with the number of unfound # hydrogen atoms attaced to relavent atom 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_occupancy _atom_site_adp_type _atom_site_refinement_flags _atom_site_attached_hydrogens C1 C 0.6758(9) 0.8993(5) 0.2022(5) 0.0559 1.0000 Uani . . C2 C 0.7761(7) 0.8794(6) 0.2172(5) 0.0482 1.0000 Uani . . C3 C 0.8353(7) 0.7881(6) 0.2440(5) 0.0429 1.0000 Uani . . C4 C 0.7961(7) 0.7192(5) 0.2554(5) 0.0408 1.0000 Uani . . C5 C 0.6943(6) 0.7395(5) 0.2416(4) 0.0374 1.0000 Uani . . C6 C 0.6351(7) 0.8299(6) 0.2134(4) 0.0427 1.0000 Uani . . C7 C 0.6516(7) 0.6667(6) 0.2576(5) 0.0454 1.0000 Uani . . C8 C 0.6975(7) 0.5788(6) 0.2877(5) 0.0436 1.0000 Uani . . C9 C 0.6535(6) 0.5051(5) 0.3060(5) 0.0385 1.0000 Uani . . C10 C 0.7254(8) 0.4170(7) 0.328(1) 0.0865 1.0000 Uani . . C11 C 0.694(1) 0.3434(7) 0.3459(11) 0.0944 1.0000 Uani . . C12 C 0.5961(7) 0.3532(5) 0.3343(5) 0.0415 1.0000 Uani . . C13 C 0.5266(6) 0.4414(6) 0.3142(6) 0.0524 1.0000 Uani . . C14 C 0.5564(6) 0.5144(6) 0.3008(6) 0.0487 1.0000 Uani . . C15 C 0.5643(7) 0.2763(6) 0.3444(5) 0.0424 1.0000 Uani . . C16 C 0.6283(6) 0.1914(6) 0.3565(5) 0.0404 1.0000 Uani . . C17 C 0.6036(7) 0.1149(5) 0.3577(5) 0.0393 1.0000 Uani . . C18 C 0.6740(6) 0.0272(6) 0.3802(5) 0.0442 1.0000 Uani . . C19 C 0.6511(8) -0.0465(6) 0.3832(5) 0.0494 1.0000 Uani . . C20 C 0.5571(8) -0.0305(6) 0.3599(5) 0.0464 1.0000 Uani . . C21 C 0.4872(7) 0.0547(6) 0.3359(4) 0.0409 1.0000 Uani . . C22 C 0.5131(7) 0.1288(5) 0.3338(5) 0.0384 1.0000 Uani . . C23 C 0.6078(8) 0.9967(6) 0.1699(5) 0.0539 1.0000 Uani . . C24 C 0.9466(8) 0.7660(6) 0.2564(5) 0.0499 1.0000 Uani . . C25 C 0.7242(11) -0.1380(7) 0.4096(8) 0.0779 1.0000 Uani . . C26 C 0.3928(7) 0.0747(6) 0.3088(5) 0.0470 1.0000 Uani . . C27 C 0.4760(7) -0.3591(6) 0.8920(5) 0.048(2) 1.0000 Uiso . . C28 C 0.5710(9) -0.3379(7) 0.8706(6) 0.059(2) 1.0000 Uiso . . C29 C 0.5673(7) -0.2465(6) 0.8425(5) 0.0482(19) 1.0000 Uiso . . C30 C 0.4706(7) -0.1771(6) 0.8349(5) 0.0473(19) 1.0000 Uiso . . C31 C 0.3757(7) -0.1985(6) 0.8544(5) 0.0474(19) 1.0000 Uiso . . C32 C 0.3803(7) -0.2900(6) 0.8832(5) 0.048(2) 1.0000 Uiso . . C33 C 0.2693(7) -0.1267(6) 0.8431(5) 0.0475(19) 1.0000 Uiso . . C34 C 0.2576(7) -0.0406(6) 0.8017(5) 0.0470(19) 1.0000 Uiso . . C35 C 0.1613(7) 0.0342(6) 0.7854(5) 0.0410(17) 1.0000 Uiso . . C36 C 0.1726(11) 0.1210(9) 0.7481(7) 0.076(3) 1.0000 Uiso . . C37 C 0.0807(9) 0.1960(8) 0.7337(6) 0.065(3) 1.0000 Uiso . . C38 C -0.0212(7) 0.1877(6) 0.7551(5) 0.0428(18) 1.0000 Uiso . . C39 C -0.0292(7) 0.1012(6) 0.7885(5) 0.0439(18) 1.0000 Uiso . . C40 C 0.0602(7) 0.0259(6) 0.8041(5) 0.048(2) 1.0000 Uiso . . C41 C -0.1153(9) 0.2705(8) 0.7453(6) 0.067(3) 1.0000 Uiso . . C49 C 0.4785 -0.4546 0.9211 0.0518 1.0000 Uiso . . C50 C 0.6676 -0.2219 0.8261 0.0523 1.0000 Uiso . . C53 C 0.3642(5) 0.7148(5) 0.1207(4) 0.0313 1.0000 Uani . . C54 C 0.3924(6) 0.6276(6) 0.1058(5) 0.0387 1.0000 Uani . . C55 C 0.5113(7) 0.5743(5) 0.1078(5) 0.0417 1.0000 Uani . . C56 C 0.5818(6) 0.6331(5) 0.0610(4) 0.0389 1.0000 Uani . . C57 C 0.5417(6) 0.7242(5) 0.0741(4) 0.0380 1.0000 Uani . . C58 C 0.5958(7) 0.7900(6) 0.0153(5) 0.0510 1.0000 Uani . . C59 C 0.7816(7) 0.5733(7) 0.0280(5) 0.0570 1.0000 Uani . . C60 C 0.8288(7) 0.4775(9) 0.0299(7) 0.0693 1.0000 Uani . . C61 C 0.8620(7) 0.4145(6) 0.1071(7) 0.0555 1.0000 Uani . . C62 C 0.9418(7) 0.4478(6) 0.1189(5) 0.0445 1.0000 Uani . . C63 C 0.8874(7) 0.5467(6) 0.1132(5) 0.0449 1.0000 Uani . . C64 C 0.9595(7) 0.5882(6) 0.1205(5) 0.0454 1.0000 Uani . . C65 C 1.0715(7) 0.3552(6) 0.1997(6) 0.0579 1.0000 Uani . . C66 C 1.087(1) 0.2602(6) 0.2538(7) 0.0634 1.0000 Uani . . C67 C 1.0183(9) 0.2579(6) 0.3312(9) 0.0792 1.0000 Uani . . C68 C 1.0268(7) 0.3233(6) 0.3598(6) 0.0548 1.0000 Uani . . C69 C 1.0327(7) 0.4126(6) 0.3014(6) 0.0483 1.0000 Uani . . C70 C 1.0894(7) 0.4581(6) 0.3209(7) 0.0599 1.0000 Uani . . C71 C 0.941(1) 0.3386(8) 0.4840(8) 0.0871 1.0000 Uani . . C72 C 0.8581(13) 0.292(1) 0.549(1) 0.1074 1.0000 Uani . . C73 C 0.7498(11) 0.3437(8) 0.5420(8) 0.0895 1.0000 Uani . . C74 C 0.7268(12) 0.4412(8) 0.5333(6) 0.0776 1.0000 Uani . . C75 C 0.803(1) 0.4828(8) 0.4718(9) 0.0876 1.0000 Uani . . C76 C 0.7948(16) 0.5818(12) 0.4521(11) 0.1112 1.0000 Uani . . C77 C 0.5467(9) 0.5425(6) 0.5629(5) 0.0541 1.0000 Uani . . C78 C 0.4394(8) 0.5215(6) 0.5917(5) 0.0490 1.0000 Uani . . C79 C 0.3856(8) 0.5469(5) 0.5279(5) 0.0474 1.0000 Uani . . C80 C 0.3756(8) 0.6459(5) 0.4796(4) 0.0423 1.0000 Uani . . C81 C 0.4795(8) 0.6645(5) 0.4550(5) 0.0465 1.0000 Uani . . C82 C 0.469(1) 0.7654(6) 0.4167(5) 0.0582 1.0000 Uani . . C83 C 0.2394(7) 0.7279(5) 0.3970(4) 0.0398 1.0000 Uani . . C84 C 0.1793(7) 0.6863(5) 0.3761(4) 0.0426 1.0000 Uani . . C85 C 0.2524(6) 0.6565(5) 0.3089(5) 0.0389 1.0000 Uani . . C86 C 0.2864(6) 0.7353(5) 0.2451(4) 0.0319 1.0000 Uani . . C87 C 0.3299(6) 0.7828(4) 0.2714(4) 0.0325 1.0000 Uani . . C88 C 0.3449(7) 0.8700(5) 0.2119(5) 0.0395 1.0000 Uani . . C89 C -0.1165(6) -0.1706(6) 0.9705(5) 0.0418 1.0000 Uani . . C90 C -0.2031(6) -0.0909(6) 0.9915(5) 0.0412 1.0000 Uani . . C91 C -0.1530(6) -0.0211(5) 0.9824(4) 0.0377 1.0000 Uani . . C92 C -0.0625(6) -0.0685(5) 1.0280(4) 0.0357 1.0000 Uani . . C93 C 0.0168(6) -0.1536(5) 1.0105(5) 0.0396 1.0000 Uani . . C94 C 0.0961(7) -0.2109(6) 1.0619(6) 0.0528 1.0000 Uani . . C95 C 0.0208(6) 0.0132(5) 1.0574(4) 0.0363 1.0000 Uani . . C96 C -0.0198(6) 0.1118(6) 1.0444(5) 0.0435 1.0000 Uani . . C97 C 0.0389(6) 0.1635(5) 0.9705(5) 0.0417 1.0000 Uani . . C98 C 0.1604(6) 0.1214(5) 0.9675(5) 0.0372 1.0000 Uani . . C99 C 0.1919(6) 0.0204(5) 0.9790(4) 0.0333 1.0000 Uani . . C100 C 0.3090(7) -0.0286(5) 0.9797(4) 0.0407 1.0000 Uani . . C101 C 0.2863(7) 0.2045(5) 0.8907(5) 0.0455 1.0000 Uani . . C102 C 0.2690(8) 0.2972(6) 0.8268(7) 0.0698 1.0000 Uani . . C103 C 0.2874(8) 0.2844(6) 0.7529(5) 0.0603 1.0000 Uani . . C104 C 0.1525(12) 0.0124(6) 0.5709(6) 0.0728 1.0000 Uani . . C105 C 0.4233(6) 0.1339(6) 0.8055(5) 0.0423 1.0000 Uani . . C106 C 0.5417(7) 0.0793(6) 0.8006(5) 0.0513 1.0000 Uani . . C107 C 0.4828(9) 0.185(1) 0.6152(6) 0.0793 1.0000 Uani . . C108 C 0.431(1) 0.241(1) 0.5454(6) 0.0761 1.0000 Uani . . C109 C 0.3560(8) 0.1962(8) 0.5459(6) 0.0644 1.0000 Uani . . C110 C 0.4133(9) 0.0943(8) 0.5589(6) 0.0660 1.0000 Uani . . C111 C 0.4682(8) 0.048(1) 0.6262(5) 0.0758 1.0000 Uani . . C112 C 0.5390(11) -0.0482(11) 0.6366(7) 0.0935 1.0000 Uani . . C113 C 0.3444(11) 0.0061(6) 0.5318(5) 0.0797 1.0000 Uani . . C114 C 0.2402(12) 0.0369(6) 0.5052(6) 0.0763 1.0000 Uani . . C115 C 0.3993(6) 0.2163(6) 0.7386(5) 0.0458 1.0000 Uani . . C116 C 0.1874(12) -0.0891(6) 0.6147(5) 0.0714 1.0000 Uani . . C117 C 0.2938(12) -0.1142(7) 0.6352(5) 0.0841 1.0000 Uani . . C118 C 0.3402(12) -0.2169(8) 0.6729(7) 0.1034 1.0000 Uani . . C119 C 0.0561(12) -0.1732(7) 0.6938(5) 0.0721 1.0000 Uani . . C120 C -0.0650(11) -0.1324(7) 0.7090(7) 0.0723 1.0000 Uani . . C121 C -0.0937(9) -0.1032(6) 0.7765(6) 0.0590 1.0000 Uani . . C122 C -0.0508(7) -0.1772(6) 0.8422(5) 0.0479 1.0000 Uani . . C123 C 0.0703(8) -0.2240(6) 0.8207(5) 0.0506 1.0000 Uani . . C124 C 0.1165(7) -0.3115(6) 0.8825(5) 0.0523 1.0000 Uani . . C421 C -0.2074(14) 0.2853(12) 0.7687(4) 0.041(4) 0.471(9) Uiso P . C422 C -0.142(2) 0.3473(17) 0.7324(6) 0.076(6) 0.529(9) Uiso P . C431 C -0.2946(7) 0.3758(6) 0.7595(3) 0.041(4) 0.471(9) Uiso DP . C432 C -0.2437(9) 0.4245(8) 0.7311(3) 0.067(6) 0.529(9) Uiso DP . C441 C -0.2668(7) 0.4553(7) 0.7264(2) 0.050(5) 0.471(9) Uiso DP . C442 C -0.2347(9) 0.5117(9) 0.6999(3) 0.072(6) 0.529(9) Uiso DP . C451 C -0.3473(7) 0.5388(6) 0.71794(19) 0.042(4) 0.471(9) Uiso DP . C452 C -0.3275(9) 0.5863(8) 0.6974(3) 0.085(7) 0.529(9) Uiso DP . C461 C -0.4552(6) 0.5428(5) 0.7425(2) 0.026(3) 0.471(9) Uiso DP . C462 C -0.4290(8) 0.5742(7) 0.7258(3) 0.054(4) 0.529(9) Uiso DP . C471 C -0.4829(6) 0.4635(5) 0.77555(19) 0.030(3) 0.471(9) Uiso DP . C472 C -0.4383(7) 0.4873(7) 0.7569(2) 0.067(5) 0.529(9) Uiso DP . C481 C -0.4025(7) 0.3799(5) 0.7841(2) 0.027(3) 0.471(9) Uiso DP . C482 C -0.3455(9) 0.4120(7) 0.7597(3) 0.064(5) 0.529(9) Uiso DP . C511 C -0.318(1) 0.6233(8) 0.6828(2) 0.070(6) 0.471(9) Uiso DP . C512 C -0.3195(14) 0.6802(8) 0.6642(3) 0.161(18) 0.529(9) Uiso DP . C521 C -0.5982(6) 0.4678(6) 0.8018(2) 0.034(3) 0.471(9) Uiso DP . C522 C -0.5476(7) 0.4752(8) 0.7872(2) 0.056(4) 0.529(9) Uiso DP . O1 O 0.5250(7) 1.0116(5) 0.1504(5) 0.0840 1.0000 Uani . . O2 O 0.6465(7) 1.0562(4) 0.1678(4) 0.0675 1.0000 Uani . . O3 O 0.9889(7) 0.8227(5) 0.2415(5) 0.0742 1.0000 Uani . . O4 O 0.9936(5) 0.6789(4) 0.2826(4) 0.0603 1.0000 Uani . . O5 O 0.8153(7) -0.1464(5) 0.4163(6) 0.0813 1.0000 Uani . . O6 O 0.6950(11) -0.2044(6) 0.425(1) 0.1478 1.0000 Uani . . O7 O 0.3678(6) 0.0028(5) 0.3209(6) 0.0790 1.0000 Uani . . O8 O 0.3400(7) 0.1482(6) 0.2764(7) 0.0892 1.0000 Uani . . O9 O 0.3940(7) -0.4742(6) 0.9489(5) 0.073(2) 1.0000 Uiso . . O10 O 0.5756(6) -0.5147(5) 0.9173(4) 0.0607(17) 1.0000 Uiso . . O11 O 0.7528(7) -0.2776(6) 0.8407(5) 0.072(2) 1.0000 Uiso . . O12 O 0.6510(6) -0.1360(5) 0.8016(4) 0.0654(18) 1.0000 Uiso . . O17 O 0.3744(4) 0.6919(3) 0.1955(3) 0.0333 1.0000 Uani . . O18 O 0.4295(4) 0.7676(3) 0.0684(3) 0.0374 1.0000 Uani . . O19 O 0.3274(5) 0.5748(4) 0.1615(3) 0.0475 1.0000 Uani . . O20 O 0.5384(5) 0.5026(4) 0.0795(4) 0.0554 1.0000 Uani . . O21 O 0.5622(5) 0.8729(4) 0.0324(4) 0.0486 1.0000 Uani . . O22 O 0.6858(4) 0.5842(4) 0.0836(3) 0.0482 1.0000 Uani . . O23 O 0.8565(5) 0.6005(5) 0.0415(3) 0.0539 1.0000 Uani . . O24 O 0.7497(6) 0.4523(8) 0.0195(6) 0.0969 1.0000 Uani . . O25 O 0.9117(6) 0.3225(6) 0.1091(7) 0.0957 1.0000 Uani . . O26 O 1.0603(5) 0.5789(4) 0.0660(4) 0.0505 1.0000 Uani . . O27 O 0.9606(5) 0.3945(4) 0.1939(4) 0.0536 1.0000 Uani . . O28 O 1.0999(5) 0.4030(4) 0.2290(4) 0.0519 1.0000 Uani . . O29 O 1.0639(9) 0.2051(5) 0.2275(7) 0.1007 1.0000 Uani . . O30 O 1.052(1) 0.1692(5) 0.3837(6) 0.1023 1.0000 Uani . . O31 O 1.1928(6) 0.3999(5) 0.3384(5) 0.0718 1.0000 Uani . . O32 O 0.9332(6) 0.3371(5) 0.4177(5) 0.0703 1.0000 Uani . . O33 O 0.9126(8) 0.4280(6) 0.4833(5) 0.0862 1.0000 Uani . . O34 O 0.886(1) 0.2035(6) 0.5493(9) 0.1635 1.0000 Uani . . O35 O 0.6797(8) 0.3031(5) 0.6064(7) 0.1159 1.0000 Uani . . O36 O 0.7893(16) 0.5889(12) 0.5205(8) 0.1661 1.0000 Uani . . O37 O 0.6176(6) 0.4898(4) 0.5193(4) 0.0553 1.0000 Uani . . O38 O 0.5260(6) 0.6362(4) 0.5200(4) 0.0564 1.0000 Uani . . O39 O 0.4640(6) 0.4261(4) 0.6340(4) 0.0583 1.0000 Uani . . O40 O 0.2835(6) 0.5338(4) 0.5582(3) 0.0552 1.0000 Uani . . O41 O 0.395(1) 0.8156(5) 0.4642(4) 0.0941 1.0000 Uani . . O42 O 0.3382(5) 0.6609(3) 0.4137(3) 0.0422 1.0000 Uani . . O43 O 0.2587(5) 0.8051(3) 0.3363(3) 0.0398 1.0000 Uani . . O44 O 0.1561(5) 0.6123(4) 0.4384(4) 0.0563 1.0000 Uani . . O45 O 0.1972(4) 0.6230(4) 0.2833(3) 0.0446 1.0000 Uani . . O46 O 0.2454(5) 0.9299(3) 0.1878(3) 0.0423 1.0000 Uani . . O47 O -0.0674(4) -0.1366(4) 0.8956(3) 0.0394 1.0000 Uani . . O48 O -0.0416(5) -0.2101(4) 1.0179(4) 0.0478 1.0000 Uani . . O49 O -0.2799(4) -0.0489(4) 0.9426(3) 0.0459 1.0000 Uani . . O50 O -0.2348(4) 0.0473(4) 1.0092(3) 0.0427 1.0000 Uani . . O51 O 0.1698(6) -0.2880(5) 1.0405(4) 0.0639 1.0000 Uani . . O52 O -0.0088(4) -0.0022(4) 1.0033(3) 0.0396 1.0000 Uani . . O53 O 0.1333(4) -0.0208(4) 1.0523(3) 0.0389 1.0000 Uani . . O54 O -0.1333(5) 0.1451(5) 1.0435(4) 0.0541 1.0000 Uani . . O55 O 0.0089(5) 0.2582(4) 0.9576(5) 0.0621 1.0000 Uani . . O56 O 0.3453(4) -0.0219(4) 1.0358(3) 0.0430 1.0000 Uani . . O57 O 0.2123(4) 0.1666(4) 0.8938(3) 0.0412 1.0000 Uani . . O58 O 0.3951(4) 0.1512(4) 0.8744(3) 0.0432 1.0000 Uani . . O59 O 0.1622(7) 0.3548(5) 0.8441(6) 0.0929 1.0000 Uani . . O60 O 0.2847(6) 0.3655(6) 0.6891(5) 0.0904 1.0000 Uani . . O61 O 0.6025(5) 0.1342(5) 0.7927(4) 0.0654 1.0000 Uani . . O62 O 0.3948(5) 0.1936(6) 0.6779(4) 0.0678 1.0000 Uani . . O63 O 0.5382(6) 0.0998(7) 0.6180(4) 0.0793 1.0000 Uani . . O64 O 0.3733(7) 0.3336(6) 0.5405(4) 0.0757 1.0000 Uani . . O65 O 0.3224(7) 0.2383(5) 0.4749(4) 0.0742 1.0000 Uani . . O66 O 0.6177(8) -0.054(1) 0.5688(5) 0.1393 1.0000 Uani . . O67 O 0.3308(5) 0.0557(4) 0.5755(3) 0.0581 1.0000 Uani . . O68 O 0.3720(7) -0.0870(5) 0.5721(4) 0.0884 1.0000 Uani . . O69 O 0.2135(8) 0.1323(5) 0.4643(5) 0.0828 1.0000 Uani . . O70 O 0.0580(11) 0.0334(6) 0.5437(6) 0.1242 1.0000 Uani . . O71 O 0.3490(17) -0.2626(6) 0.6240(6) 0.1926 1.0000 Uani . . O72 O 0.1048(7) -0.1067(4) 0.6791(4) 0.0650 1.0000 Uani . . O73 O 0.0918(6) -0.2505(4) 0.7559(3) 0.0593 1.0000 Uani . . O74 O -0.1005(9) -0.0544(6) 0.6460(5) 0.0915 1.0000 Uani . . O75 O -0.2089(6) -0.0699(5) 0.7968(5) 0.0776 1.0000 Uani . . O76 O 0.0557(6) -0.3721(5) 0.9131(4) 0.0671 1.0000 Uani . . O79 O 0.5511(6) 0.3304(5) 0.1684(4) 0.049(3) 0.77(3) Uiso . . O80 O 0.1899(7) 0.0280(6) 0.2834(5) 0.054(4) 0.76(3) Uiso . . O81 O 0.5970(7) 0.1656(6) 0.9202(5) 0.057(3) 0.83(3) Uiso . . O82 O 0.2235(8) 0.4385(6) 0.4455(5) 0.072(4) 0.86(4) Uiso . . O83 O 0.6248(7) 0.3063(6) 0.9533(5) 0.053(4) 0.74(3) Uiso . . O86 O 0.2704(6) 0.4813(5) 0.1042(4) 0.046(3) 0.79(3) Uiso . . O87 O 0.7707(8) 0.1127(7) 0.6834(6) 0.073(5) 0.80(4) Uiso . . O89 O 0.5520(8) 0.2237(6) 0.1003(5) 0.052(4) 0.66(3) Uiso . . O90 O 0.4200(8) 0.1096(7) 0.0324(5) 0.077(4) 0.90(4) Uiso . . O91 O 0.170(1) -0.0743(8) 0.4347(7) 0.083(5) 0.75(4) Uiso . . O92 O 0.1614(9) 0.5334(8) 0.8070(6) 0.082(5) 0.79(4) Uiso . . O93 O 0.0238(9) 0.9426(7) 0.2768(6) 0.075(5) 0.80(4) Uiso . . O97 O 0.8975(17) 0.4830(14) 0.7901(12) 0.10(1) 0.52(4) Uiso . . O100 O 0.230(2) 0.4008(17) 0.9821(14) 0.153(14) 0.68(6) Uiso . . O101 O 0.960(2) 0.6181(17) 0.7794(14) 0.089(12) 0.38(4) Uiso . . O103 O 0.338(2) 0.2541(16) 0.1061(14) 0.109(11) 0.50(4) Uiso . . O104 O 0.789(2) 0.7902(17) 0.6359(14) 0.044(11) 0.22(3) Uiso . . O105 O 0.125(2) 0.266(2) 0.0553(17) 0.116(14) 0.43(5) Uiso . . O131 O -0.219(1) 0.613(1) 0.6814(8) 0.063(4) 0.471(9) Uiso DP . O132 O -0.4063(19) 0.748(1) 0.657(2) 0.194(15) 0.529(9) Uiso DP . O141 O -0.3773(14) 0.6993(13) 0.6428(14) 0.118(8) 0.471(9) Uiso DP . O142 O -0.2307(19) 0.6926(13) 0.659(2) 0.186(14) 0.529(9) Uiso DP . O151 O -0.6722(11) 0.5431(7) 0.7787(7) 0.043(3) 0.471(9) Uiso DP . O152 O -0.6330(12) 0.5452(8) 0.7727(8) 0.066(4) 0.529(9) Uiso DP . O161 O -0.6237(9) 0.4019(6) 0.8584(5) 0.036(3) 0.471(9) Uiso DP . O162 O -0.5576(14) 0.3970(9) 0.8305(11) 0.104(6) 0.529(9) Uiso DP . O200 O 0.8168(6) 0.3638(5) 0.9214(4) 0.0658(18) 1.0000 Uiso . . O201 O 0.7727(6) 0.2248(5) 0.1576(4) 0.0611(17) 1.0000 Uiso . . O202 O 0.3394(8) 0.3313(6) 0.2318(5) 0.084(2) 1.0000 Uiso . . O203 O 0.9360(9) 0.6847(8) 0.4863(6) 0.101(3) 1.0000 Uiso . . O205 O 0.8957(8) 0.1201(7) 0.2661(6) 0.090(3) 1.0000 Uiso . . O206 O 0.0413(12) 0.437(1) 0.5683(8) 0.133(4) 1.0000 Uiso . . O207 O 0.1630(14) 0.6406(11) 0.6490(9) 0.150(5) 1.0000 Uiso . . O208 O 0.083(1) 0.4542(9) 0.6780(7) 0.115(3) 1.0000 Uiso . . O300 O 0.831(3) -0.110(2) 0.5699(17) 0.124(9) 0.442(9) Uiso P . O301 O 0.801(3) -0.020(3) 0.532(2) 0.174(12) 0.558(9) Uiso P . O302 O 0.765(2) 0.0499(19) 0.5620(15) 0.106(7) 0.442(9) Uiso P . O303 O 0.736(3) 0.135(2) 0.5145(18) 0.151(9) 0.558(9) Uiso P . O304 O 0.871(2) 0.1165(18) 0.4299(14) 0.120(7) 0.573(9) Uiso P . O305 O 0.9037(13) 0.0894(11) 0.4088(9) 0.047(4) 0.427(9) Uiso P . O306 O -0.048(4) 0.715(3) 0.622(3) 0.076(12) 0.192(9) Uiso P . O307 O -0.016(3) 0.761(2) 0.5574(18) 0.088(9) 0.308(9) Uiso P . O308 O -0.038(4) 0.823(4) 0.499(3) 0.095(15) 0.192(9) Uiso P . O309 O 0.0006(13) 0.9037(11) 0.4354(9) 0.034(4) 0.308(9) Uiso P . H1 H 0.5464 0.9784 0.1100 0.0500 1.0000 Uiso . . H3 H 0.9345 0.5825 0.8494 0.0500 1.0000 Uiso . . H6 H 0.9702 0.6027 0.5298 0.0500 1.0000 Uiso . . H7 H 0.2898 -0.0036 0.3073 0.0500 1.0000 Uiso . . H9 H 0.1691 0.3636 0.9944 0.0500 1.0000 Uiso . . H10 H 0.6132 -0.4836 0.8938 0.0500 1.0000 Uiso . . H11 H 0.7975 -0.2532 0.7962 0.0500 1.0000 Uiso . . H12 H 0.6991 -0.1100 0.7809 0.0500 1.0000 Uiso . . H21 H 0.8043 0.9285 0.2091 0.0525 1.0000 Uiso . . H28 H 0.8048 0.2620 0.1245 0.0500 1.0000 Uiso . . H41 H 0.8414 0.6545 0.2737 0.0471 1.0000 Uiso . . H48 H 0.8536 0.0879 0.2659 0.0500 1.0000 Uiso . . H52 H 0.1882 0.5534 0.7492 0.0500 1.0000 Uiso . . H61 H 0.5634 0.8462 0.2012 0.0464 1.0000 Uiso . . H71 H 0.5803 0.6853 0.2443 0.0519 1.0000 Uiso . . H81 H 0.7701 0.5597 0.2994 0.0552 1.0000 Uiso . . H101 H 0.7994 0.4082 0.3322 0.1107 1.0000 Uiso . . H111 H 0.7429 0.2815 0.3681 0.1114 1.0000 Uiso . . H131 H 0.4523 0.4522 0.3093 0.0642 1.0000 Uiso . . H141 H 0.5037 0.5762 0.2865 0.0601 1.0000 Uiso . . H151 H 0.4881 0.2888 0.3423 0.0521 1.0000 Uiso . . H161 H 0.7010 0.1779 0.3656 0.0520 1.0000 Uiso . . H181 H 0.7419 0.0166 0.3948 0.0500 1.0000 Uiso . . H201 H 0.5408 -0.0829 0.3612 0.0593 1.0000 Uiso . . H221 H 0.4648 0.1917 0.3148 0.0482 1.0000 Uiso . . H281 H 0.6416 -0.3871 0.8752 0.0703 1.0000 Uiso . . H301 H 0.4687 -0.1129 0.8158 0.0566 1.0000 Uiso . . H321 H 0.3124 -0.3053 0.8976 0.0586 1.0000 Uiso . . H331 H 0.2024 -0.1452 0.8684 0.0566 1.0000 Uiso . . H341 H 0.3263 -0.0257 0.7784 0.0565 1.0000 Uiso . . H361 H 0.2452 0.1290 0.7324 0.0911 1.0000 Uiso . . H371 H 0.0891 0.2575 0.7063 0.0784 1.0000 Uiso . . H391 H -0.1015 0.0927 0.8019 0.0522 1.0000 Uiso . . H401 H 0.0510 -0.0358 0.8293 0.0586 1.0000 Uiso . . H531 H 0.2884 0.7519 0.1150 0.0353 1.0000 Uiso . . H541 H 0.3795 0.6421 0.0549 0.0492 1.0000 Uiso . . H551 H 0.5235 0.5500 0.1602 0.0493 1.0000 Uiso . . H561 H 0.5830 0.6462 0.0072 0.0449 1.0000 Uiso . . H571 H 0.5566 0.7093 0.1244 0.0453 1.0000 Uiso . . H581 H 0.6755 0.7617 0.0116 0.0592 1.0000 Uiso . . H582 H 0.5774 0.8050 -0.0340 0.0592 1.0000 Uiso . . H591 H 0.7642 0.6110 -0.0228 0.0624 1.0000 Uiso . . H601 H 0.8942 0.4711 -0.0106 0.0890 1.0000 Uiso . . H611 H 0.7963 0.4167 0.1478 0.0682 1.0000 Uiso . . H621 H 1.0103 0.4419 0.0811 0.0546 1.0000 Uiso . . H631 H 0.8243 0.5463 0.1558 0.0509 1.0000 Uiso . . H641 H 0.9207 0.6538 0.1123 0.0494 1.0000 Uiso . . H642 H 0.9760 0.5576 0.1721 0.0494 1.0000 Uiso . . H651 H 1.1169 0.3572 0.1486 0.0685 1.0000 Uiso . . H661 H 1.1645 0.2346 0.2579 0.0804 1.0000 Uiso . . H671 H 0.9415 0.2763 0.3266 0.0954 1.0000 Uiso . . H681 H 1.0961 0.2963 0.3779 0.0636 1.0000 Uiso . . H691 H 0.9556 0.4483 0.2988 0.0576 1.0000 Uiso . . H701 H 1.0986 0.5128 0.2772 0.0673 1.0000 Uiso . . H702 H 1.0429 0.4766 0.3655 0.0673 1.0000 Uiso . . H711 H 1.0170 0.3065 0.4918 0.0818 1.0000 Uiso . . H721 H 0.8629 0.2907 0.5992 0.1091 1.0000 Uiso . . H731 H 0.7366 0.3430 0.4957 0.0828 1.0000 Uiso . . H741 H 0.7332 0.4439 0.5802 0.0853 1.0000 Uiso . . H751 H 0.7830 0.4841 0.4274 0.0931 1.0000 Uiso . . H761 H 0.8582 0.5956 0.4147 0.1259 1.0000 Uiso . . H762 H 0.7272 0.6227 0.4325 0.1259 1.0000 Uiso . . H771 H 0.5803 0.5282 0.6056 0.0624 1.0000 Uiso . . H781 H 0.3869 0.5576 0.6243 0.0587 1.0000 Uiso . . H791 H 0.4287 0.5084 0.4953 0.0545 1.0000 Uiso . . H801 H 0.3255 0.6864 0.5093 0.0488 1.0000 Uiso . . H811 H 0.5234 0.6312 0.4186 0.0579 1.0000 Uiso . . H821 H 0.5418 0.7728 0.4059 0.0717 1.0000 Uiso . . H822 H 0.4441 0.7886 0.3686 0.0717 1.0000 Uiso . . H831 H 0.1958 0.7479 0.4412 0.0420 1.0000 Uiso . . H841 H 0.1089 0.7304 0.3626 0.0471 1.0000 Uiso . . H851 H 0.3187 0.6072 0.3253 0.0431 1.0000 Uiso . . H861 H 0.2238 0.7812 0.2219 0.0359 1.0000 Uiso . . H871 H 0.4012 0.7396 0.2837 0.0370 1.0000 Uiso . . H881 H 0.3704 0.9001 0.2329 0.0484 1.0000 Uiso . . H882 H 0.3998 0.8559 0.1677 0.0484 1.0000 Uiso . . H891 H -0.1470 -0.2173 0.9762 0.0534 1.0000 Uiso . . H901 H -0.2397 -0.1126 1.0453 0.0489 1.0000 Uiso . . H911 H -0.1218 0.0058 0.9287 0.0425 1.0000 Uiso . . H921 H -0.0916 -0.0888 1.0834 0.0430 1.0000 Uiso . . H931 H 0.0577 -0.1314 0.9588 0.0461 1.0000 Uiso . . H941 H 0.0565 -0.2324 1.1145 0.0652 1.0000 Uiso . . H942 H 0.1379 -0.1737 1.0595 0.0652 1.0000 Uiso . . H951 H -0.0119 -0.0196 1.1095 0.0432 1.0000 Uiso . . H961 H -0.0067 0.1218 1.0860 0.0548 1.0000 Uiso . . H971 H 0.0173 0.1579 0.9299 0.0487 1.0000 Uiso . . H981 H 0.1821 0.1279 1.0072 0.0436 1.0000 Uiso . . H991 H 0.1747 0.0155 0.9364 0.0382 1.0000 Uiso . . H1001 H 0.3224 -0.0939 0.9894 0.0442 1.0000 Uiso . . H1002 H 0.3512 -0.0025 0.9294 0.0442 1.0000 Uiso . . H1011 H 0.2745 0.2091 0.9414 0.0490 1.0000 Uiso . . H1021 H 0.3211 0.3264 0.8223 0.0665 1.0000 Uiso . . H1031 H 0.2269 0.2633 0.7581 0.0567 1.0000 Uiso . . H1041 H 0.1371 0.0468 0.6050 0.0870 1.0000 Uiso . . H1051 H 0.3790 0.1005 0.8052 0.0457 1.0000 Uiso . . H1061 H 0.5515 0.0255 0.8476 0.0541 1.0000 Uiso . . H1062 H 0.5677 0.0581 0.7564 0.0541 1.0000 Uiso . . H1071 H 0.5382 0.2092 0.6148 0.0791 1.0000 Uiso . . H1081 H 0.4895 0.2412 0.5005 0.0856 1.0000 Uiso . . H1091 H 0.2923 0.2037 0.5877 0.0687 1.0000 Uiso . . H1101 H 0.4694 0.0859 0.5133 0.0671 1.0000 Uiso . . H1111 H 0.4085 0.0465 0.6709 0.0780 1.0000 Uiso . . H1120 H 0.6407 0.4780 0.0617 0.0500 1.0000 Uiso . . H1121 H 0.5756 -0.0698 0.6792 0.0972 1.0000 Uiso . . H1122 H 0.4924 -0.0863 0.6485 0.0972 1.0000 Uiso . . H1124 H 0.7473 0.4075 -0.0056 0.0500 1.0000 Uiso . . H1126 H 1.1302 0.5141 0.0784 0.0500 1.0000 Uiso . . H1130 H 0.9791 0.1845 0.4233 0.0500 1.0000 Uiso . . H1131 H 0.4053 0.0168 0.4883 0.0720 1.0000 Uiso . . H1140 H 0.2989 0.4973 0.5139 0.0500 1.0000 Uiso . . H1141 H 0.2471 0.0050 0.4711 0.0849 1.0000 Uiso . . H1151 H 0.4577 0.2426 0.7265 0.0493 1.0000 Uiso . . H1161 H 0.1970 -0.1265 0.5843 0.0796 1.0000 Uiso . . H1171 H 0.2790 -0.0818 0.6709 0.0801 1.0000 Uiso . . H1181 H 0.4136 -0.2316 0.6821 0.0854 1.0000 Uiso . . H1182 H 0.2920 -0.2374 0.7217 0.0854 1.0000 Uiso . . H1191 H 0.0786 -0.1929 0.6490 0.0889 1.0000 Uiso . . H1201 H -0.0997 -0.1777 0.7170 0.0920 1.0000 Uiso . . H1211 H -0.0602 -0.0555 0.7624 0.0761 1.0000 Uiso . . H1221 H -0.0885 -0.2237 0.8626 0.0585 1.0000 Uiso . . H1231 H 0.1053 -0.1788 0.8112 0.0565 1.0000 Uiso . . H1241 H 0.1189 -0.2948 0.9241 0.0564 1.0000 Uiso . . H1242 H 0.1910 -0.3431 0.8607 0.0564 1.0000 Uiso . . H2249 H -0.3414 0.0236 0.9397 0.0500 1.0000 Uiso . . H2250 H -0.1873 0.0805 1.0087 0.0500 1.0000 Uiso . . H2256 H 0.4141 -0.0450 1.0489 0.0500 1.0000 Uiso . . H2260 H 0.2695 0.3875 0.7292 0.0500 1.0000 Uiso . . H2261 H 0.5695 0.1782 0.8275 0.0500 1.0000 Uiso . . H2264 H 0.2948 0.3739 0.5478 0.0500 1.0000 Uiso . . H2269 H 0.1543 0.1454 0.4353 0.0500 1.0000 Uiso . . H2270 H 0.0600 -0.0411 0.5445 0.0500 1.0000 Uiso . . H2271 H 0.4177 -0.2432 0.6169 0.0500 1.0000 Uiso . . H2274 H -0.0389 -0.0761 0.6206 0.0500 1.0000 Uiso . . H2275 H -0.2243 -0.0336 0.8169 0.0500 1.0000 Uiso . . H3305 H 0.1848 0.2086 0.0902 0.0500 1.0000 Uiso . . H3377 H 0.7941 0.3243 0.9497 0.0500 1.0000 Uiso . . H3379 H 0.5850 0.3364 0.1205 0.0500 1.0000 Uiso . . H3380 H 0.2227 0.0743 0.2208 0.0500 1.0000 Uiso . . H3381 H 0.5709 0.1262 0.9414 0.0500 1.0000 Uiso . . H3382 H 0.2868 0.4457 0.4166 0.0500 1.0000 Uiso . . H3383 H 0.6091 0.3505 0.9877 0.0500 1.0000 Uiso . . H3384 H 0.3580 0.2521 0.2530 0.0500 1.0000 Uiso . . H3387 H 0.7839 0.1330 0.7064 0.0500 1.0000 Uiso . . H3389 H 0.5707 0.2504 0.1352 0.0500 1.0000 Uiso . . H3390 H 0.4977 0.0479 0.0264 0.0500 1.0000 Uiso . . H3391 H 0.0864 -0.0827 0.4483 0.0500 1.0000 Uiso . . H3392 H 0.1330 0.5354 0.8494 0.0500 1.0000 Uiso . . H3393 H 0.0364 0.9589 0.2355 0.0500 1.0000 Uiso . . H3396 H 0.0905 0.3752 0.5678 0.0500 1.0000 Uiso . . H3397 H 0.9064 0.5371 0.8117 0.0500 1.0000 Uiso . . H3398 H 0.0936 0.6493 0.6433 0.0500 1.0000 Uiso . . H3405 H 0.1014 0.3057 0.0286 0.0500 1.0000 Uiso . . H3479 H 0.4507 0.3425 0.1977 0.0500 1.0000 Uiso . . H3480 H 0.1614 0.0120 0.3409 0.0500 1.0000 Uiso . . H3482 H 0.1795 0.4375 0.4664 0.0500 1.0000 Uiso . . H3487 H 0.7480 0.1070 0.6586 0.0500 1.0000 Uiso . . H3488 H 0.0370 0.4759 0.7130 0.0500 1.0000 Uiso . . H3489 H 0.4736 0.2155 0.1209 0.0500 1.0000 Uiso . . H3490 H 0.3900 0.1391 0.0581 0.0500 1.0000 Uiso . . H3491 H 0.1600 -0.1393 0.4755 0.0500 1.0000 Uiso . . H3493 H -0.0052 0.9289 0.3102 0.0500 1.0000 Uiso . . H3497 H 0.9602 0.4170 0.8298 0.0500 1.0000 Uiso . . H4211 H -0.2318 0.2309 0.7990 0.0627 0.5521 Uiso . . H4221 H -0.0780 0.3680 0.7182 0.0742 0.4479 Uiso . . H4411 H -0.1894 0.4526 0.7088 0.0726 0.5521 Uiso . . H4421 H -0.1613 0.5212 0.6792 0.0693 0.4479 Uiso . . H4611 H -0.5124 0.6029 0.7362 0.0421 0.5521 Uiso . . H4621 H -0.4943 0.6283 0.7234 0.0511 0.4479 Uiso . . H4811 H -0.4225 0.3233 0.8077 0.0443 0.5521 Uiso . . H4821 H -0.3507 0.3502 0.7816 0.0639 0.4479 Uiso . . 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 0.081(7) 0.025(4) 0.038(4) -0.009(3) 0.012(4) -0.013(4) C2 0.046(5) 0.037(4) 0.050(5) -0.010(4) -0.006(4) -0.010(4) C3 0.043(4) 0.040(4) 0.039(4) -0.008(3) -0.004(3) -0.016(3) C4 0.047(4) 0.028(4) 0.044(4) -0.011(3) -0.014(4) -0.005(3) C5 0.039(4) 0.039(4) 0.033(4) -0.011(3) -0.010(3) -0.010(3) C6 0.037(4) 0.047(5) 0.034(4) -0.006(3) -0.006(3) -0.012(3) C7 0.036(4) 0.049(5) 0.046(4) -0.013(4) -0.011(3) -0.008(3) C8 0.037(4) 0.043(4) 0.058(5) -0.012(4) -0.021(4) -0.014(3) C9 0.041(4) 0.030(4) 0.046(4) -0.012(3) -0.019(3) -0.006(3) C10 0.037(5) 0.045(5) 0.192(15) -0.037(7) -0.051(7) -0.006(4) C11 0.055(6) 0.041(6) 0.182(15) -0.021(7) -0.066(8) 0.008(5) C12 0.037(4) 0.034(4) 0.053(5) -0.017(3) -0.018(4) -0.002(3) C13 0.024(4) 0.041(4) 0.095(7) -0.020(4) -0.030(4) -0.001(3) C14 0.029(4) 0.035(4) 0.085(6) -0.018(4) -0.026(4) -0.003(3) C15 0.047(4) 0.038(4) 0.045(4) -0.014(3) -0.008(4) -0.017(4) C16 0.034(4) 0.046(4) 0.050(5) -0.020(4) -0.011(3) -0.014(3) C17 0.041(4) 0.038(4) 0.043(4) -0.012(3) -0.012(3) -0.014(3) C18 0.029(4) 0.043(4) 0.055(5) -0.003(4) -0.020(4) -0.009(3) C19 0.064(6) 0.042(4) 0.038(4) -0.007(3) -0.014(4) -0.016(4) C20 0.060(5) 0.047(5) 0.044(4) -0.007(4) -0.024(4) -0.023(4) C21 0.041(4) 0.048(5) 0.037(4) -0.020(3) -0.003(3) -0.015(4) C22 0.042(4) 0.034(4) 0.045(4) -0.016(3) -0.011(3) -0.012(3) C23 0.056(6) 0.036(4) 0.042(5) -0.003(4) 0.001(4) -0.006(4) C24 0.059(5) 0.037(4) 0.054(5) -0.007(4) -0.011(4) -0.023(4) C25 0.098(9) 0.046(6) 0.104(9) -0.004(6) -0.068(8) -0.020(6) C26 0.039(4) 0.051(5) 0.049(5) -0.028(4) 0.008(4) -0.013(4) C53 0.021(3) 0.028(3) 0.040(4) -0.009(3) -0.019(3) 0.004(3) C54 0.035(4) 0.046(4) 0.043(4) -0.020(3) -0.015(3) -0.010(3) C55 0.041(4) 0.037(4) 0.047(5) -0.022(3) -0.012(4) 0.000(3) C56 0.032(4) 0.041(4) 0.043(4) -0.018(3) -0.021(3) 0.005(3) C57 0.030(4) 0.041(4) 0.042(4) -0.011(3) -0.013(3) -0.008(3) C58 0.045(5) 0.051(5) 0.052(5) -0.027(4) -0.003(4) -0.006(4) C59 0.035(4) 0.081(7) 0.041(5) -0.024(5) -0.016(4) 0.005(4) C60 0.030(4) 0.109(9) 0.086(7) -0.069(7) -0.024(5) 0.011(5) C61 0.026(4) 0.043(5) 0.101(8) -0.027(5) -0.030(4) 0.003(3) C62 0.037(4) 0.039(4) 0.060(5) -0.013(4) -0.016(4) -0.012(3) C63 0.035(4) 0.042(4) 0.049(5) -0.011(4) -0.023(4) 0.003(3) C64 0.041(4) 0.037(4) 0.046(5) -0.010(3) -0.016(4) 0.002(3) C65 0.044(5) 0.039(5) 0.088(7) -0.014(5) -0.040(5) 0.004(4) C66 0.082(7) 0.037(5) 0.083(8) -0.019(5) -0.049(6) -0.004(5) C67 0.067(7) 0.029(4) 0.143(12) 0.008(5) -0.083(8) -0.004(4) C68 0.043(5) 0.040(5) 0.076(6) 0.000(4) -0.032(5) -0.011(4) C69 0.035(4) 0.038(4) 0.071(6) -0.011(4) -0.020(4) -0.012(3) C70 0.036(4) 0.038(5) 0.097(8) -0.018(5) -0.009(5) -0.009(4) C71 0.071(7) 0.051(6) 0.082(9) 0.020(6) -0.019(6) -0.004(5) C72 0.081(9) 0.072(9) 0.120(12) 0.018(8) -0.022(8) -0.027(7) C73 0.078(8) 0.049(6) 0.082(8) 0.012(6) -0.005(6) -0.007(6) C74 0.102(9) 0.059(6) 0.053(6) 0.010(5) -0.028(6) -0.027(6) C75 0.066(7) 0.050(6) 0.117(11) 0.012(6) -0.036(7) -0.017(5) C76 0.114(13) 0.091(11) 0.100(12) -0.021(9) -0.00(1) -0.030(9) C77 0.080(7) 0.034(4) 0.044(5) 0.002(4) -0.024(5) -0.020(4) C78 0.071(6) 0.035(4) 0.039(4) 0.000(3) -0.018(4) -0.022(4) C79 0.070(6) 0.029(4) 0.038(4) -0.006(3) -0.007(4) -0.019(4) C80 0.069(5) 0.027(4) 0.027(4) -0.004(3) -0.013(4) -0.014(4) C81 0.084(6) 0.028(4) 0.035(4) -0.005(3) -0.023(4) -0.020(4) C82 0.103(8) 0.035(4) 0.044(5) -0.004(4) -0.029(5) -0.027(5) C83 0.048(4) 0.026(3) 0.032(4) -0.006(3) -0.005(3) -0.005(3) C84 0.047(5) 0.037(4) 0.035(4) -0.005(3) -0.006(3) -0.013(3) C85 0.036(4) 0.028(4) 0.043(4) -0.007(3) -0.013(3) -0.002(3) C86 0.027(3) 0.029(3) 0.034(4) -0.013(3) -0.005(3) -0.001(3) C87 0.036(4) 0.022(3) 0.034(4) -0.009(3) -0.011(3) -0.001(3) C88 0.052(5) 0.027(4) 0.042(4) -0.005(3) -0.012(3) -0.019(3) C89 0.034(4) 0.046(4) 0.052(5) -0.018(4) -0.022(4) -0.006(3) C90 0.027(4) 0.049(5) 0.048(5) -0.013(4) -0.015(3) -0.010(3) C91 0.031(4) 0.036(4) 0.039(4) -0.009(3) -0.016(3) -0.000(3) C92 0.028(4) 0.044(4) 0.033(4) -0.008(3) -0.012(3) -0.010(3) C93 0.027(4) 0.040(4) 0.048(4) -0.015(3) -0.020(3) 0.003(3) C94 0.041(4) 0.045(5) 0.079(6) -0.030(4) -0.034(4) 0.009(4) C95 0.034(4) 0.045(4) 0.030(4) -0.007(3) -0.008(3) -0.016(3) C96 0.033(4) 0.055(5) 0.050(5) -0.019(4) -0.007(3) -0.019(4) C97 0.023(3) 0.035(4) 0.063(5) -0.017(4) -0.008(3) -0.004(3) C98 0.035(4) 0.026(3) 0.048(4) 0.000(3) -0.023(3) -0.008(3) C99 0.035(4) 0.032(4) 0.028(3) -0.002(3) -0.007(3) -0.014(3) C100 0.041(4) 0.037(4) 0.033(4) 0.001(3) -0.015(3) -0.009(3) C101 0.039(4) 0.032(4) 0.050(5) 0.000(3) -0.008(4) -0.012(3) C102 0.050(5) 0.028(4) 0.090(8) 0.011(5) -0.007(5) -0.009(4) C103 0.048(5) 0.047(5) 0.048(5) 0.023(4) -0.010(4) -0.017(4) C104 0.12(1) 0.032(5) 0.064(7) -0.002(4) -0.054(7) -0.009(5) C105 0.035(4) 0.040(4) 0.041(4) 0.002(3) -0.010(3) -0.014(3) C106 0.034(4) 0.054(5) 0.047(5) -0.010(4) -0.011(4) 0.001(4) C107 0.049(6) 0.117(11) 0.035(5) 0.008(6) 0.002(4) -0.033(7) C108 0.076(7) 0.096(9) 0.041(5) 0.007(5) -0.014(5) -0.040(7) C109 0.045(5) 0.072(6) 0.053(5) 0.010(5) -0.027(4) -0.015(5) C110 0.064(6) 0.063(6) 0.043(5) -0.002(4) -0.008(5) -0.011(5) C111 0.043(5) 0.11(1) 0.037(5) -0.004(5) -0.006(4) -0.015(6) C112 0.081(8) 0.11(1) 0.059(7) -0.028(7) -0.032(6) 0.018(7) C113 0.113(9) 0.037(5) 0.029(4) -0.005(4) -0.008(5) 0.022(5) C114 0.147(12) 0.026(4) 0.045(5) 0.004(4) -0.047(7) -0.010(5) C115 0.033(4) 0.050(5) 0.039(4) 0.008(3) -0.009(3) -0.022(4) C116 0.139(11) 0.028(4) 0.036(5) -0.005(4) -0.040(6) -0.002(5) C117 0.130(11) 0.037(5) 0.033(5) -0.010(4) -0.019(6) 0.025(6) C118 0.094(9) 0.053(6) 0.060(7) 0.001(5) 0.004(6) 0.039(6) C119 0.148(12) 0.042(5) 0.035(5) -0.009(4) -0.032(6) -0.031(6) C120 0.102(9) 0.050(6) 0.076(7) -0.014(5) -0.054(7) -0.013(6) C121 0.072(6) 0.036(4) 0.081(7) -0.019(4) -0.045(6) -0.005(4) C122 0.049(5) 0.044(4) 0.055(5) -0.025(4) -0.027(4) 0.005(4) C123 0.057(5) 0.048(5) 0.039(4) -0.017(4) -0.027(4) 0.009(4) C124 0.044(5) 0.051(5) 0.047(5) -0.016(4) -0.017(4) 0.006(4) O1 0.059(5) 0.050(4) 0.090(6) -0.006(4) -0.016(4) 0.017(3) O2 0.099(6) 0.037(3) 0.053(4) -0.013(3) -0.010(4) -0.014(4) O3 0.069(5) 0.057(4) 0.101(6) -0.022(4) -0.017(4) -0.027(4) O4 0.052(4) 0.045(4) 0.083(5) -0.006(3) -0.026(3) -0.019(3) O5 0.064(5) 0.050(4) 0.120(7) -0.013(4) -0.042(5) -0.006(3) O6 0.167(11) 0.035(4) 0.287(17) -0.014(6) -0.175(12) -0.013(5) O7 0.048(4) 0.068(5) 0.146(8) -0.058(5) -0.031(4) -0.009(3) O8 0.070(5) 0.065(5) 0.154(9) -0.039(5) -0.059(6) -0.009(4) O17 0.027(2) 0.030(2) 0.037(3) -0.013(2) -0.014(2) 0.004(2) O18 0.029(3) 0.034(3) 0.041(3) -0.007(2) -0.014(2) -0.002(2) O19 0.055(3) 0.052(3) 0.051(3) -0.022(3) -0.010(3) -0.026(3) O20 0.056(4) 0.043(3) 0.076(4) -0.033(3) -0.020(3) -0.004(3) O21 0.037(3) 0.046(3) 0.068(4) -0.020(3) -0.013(3) -0.014(3) O22 0.026(3) 0.063(4) 0.040(3) -0.020(3) -0.019(2) 0.013(2) O23 0.031(3) 0.063(4) 0.050(3) -0.014(3) -0.020(3) 0.007(3) O24 0.041(4) 0.153(9) 0.135(8) -0.116(7) -0.029(4) 0.014(4) O25 0.044(4) 0.073(5) 0.195(11) -0.073(6) -0.045(5) 0.005(4) O26 0.036(3) 0.048(3) 0.054(4) -0.004(3) -0.014(3) -0.009(3) O27 0.034(3) 0.041(3) 0.078(4) -0.006(3) -0.034(3) 0.000(2) O28 0.045(3) 0.041(3) 0.077(4) -0.019(3) -0.027(3) -0.009(3) O29 0.131(8) 0.044(4) 0.171(9) -0.045(5) -0.109(8) 0.004(4) O30 0.153(9) 0.037(4) 0.119(7) 0.028(4) -0.094(7) -0.035(5) O31 0.057(4) 0.065(4) 0.112(6) -0.028(4) -0.049(4) -0.012(3) O32 0.049(4) 0.061(4) 0.078(5) 0.008(4) -0.025(4) -0.018(3) O33 0.092(6) 0.079(6) 0.069(5) 0.008(4) -0.027(4) -0.033(5) O34 0.103(8) 0.042(5) 0.193(13) 0.029(6) 0.036(8) 0.001(5) O35 0.086(6) 0.041(4) 0.134(9) 0.022(5) 0.004(6) -0.011(4) O36 0.229(18) 0.169(13) 0.103(9) -0.055(9) 0.07(1) -0.130(14) O37 0.070(4) 0.035(3) 0.052(4) -0.005(3) -0.020(3) -0.011(3) O38 0.095(5) 0.035(3) 0.048(3) -0.007(3) -0.030(3) -0.023(3) O39 0.075(4) 0.042(3) 0.052(4) 0.010(3) -0.028(3) -0.027(3) O40 0.072(4) 0.046(3) 0.046(3) -0.002(3) -0.018(3) -0.025(3) O41 0.18(1) 0.044(4) 0.053(4) -0.011(3) -0.020(5) -0.038(5) O42 0.055(3) 0.030(3) 0.032(3) -0.007(2) -0.016(2) -0.001(2) O43 0.054(3) 0.027(2) 0.032(3) -0.011(2) -0.011(2) -0.004(2) O44 0.058(4) 0.047(3) 0.045(3) -0.006(3) -0.001(3) -0.016(3) O45 0.034(3) 0.046(3) 0.057(3) -0.017(3) -0.012(3) -0.014(2) O46 0.060(3) 0.020(2) 0.038(3) -0.001(2) -0.022(3) -0.004(2) O47 0.030(3) 0.041(3) 0.055(3) -0.027(3) -0.011(2) -0.005(2) O48 0.041(3) 0.038(3) 0.072(4) -0.015(3) -0.027(3) -0.010(2) O49 0.029(3) 0.052(3) 0.058(4) -0.019(3) -0.021(2) -0.003(2) O50 0.029(3) 0.047(3) 0.056(3) -0.027(3) -0.008(2) -0.006(2) O51 0.051(4) 0.056(4) 0.086(5) -0.031(4) -0.039(4) 0.011(3) O52 0.034(3) 0.058(3) 0.033(3) -0.012(2) -0.006(2) -0.023(2) O53 0.041(3) 0.039(3) 0.028(3) 0.003(2) -0.012(2) -0.014(2) O54 0.028(3) 0.062(4) 0.071(4) -0.029(3) -0.003(3) -0.011(3) O55 0.033(3) 0.040(3) 0.100(5) -0.017(3) -0.012(3) -0.007(3) O56 0.040(3) 0.045(3) 0.040(3) -0.005(2) -0.017(2) -0.013(2) O57 0.032(3) 0.033(3) 0.043(3) 0.003(2) -0.007(2) -0.011(2) O58 0.035(3) 0.044(3) 0.036(3) -0.003(2) -0.005(2) -0.011(2) O59 0.061(5) 0.036(4) 0.111(7) 0.006(4) 0.003(4) 0.004(3) O60 0.053(4) 0.074(5) 0.071(5) 0.043(4) -0.022(4) -0.012(4) O61 0.032(3) 0.087(5) 0.076(5) -0.032(4) -0.012(3) -0.011(3) O62 0.034(3) 0.104(6) 0.044(3) 0.004(3) -0.013(3) -0.026(3) O63 0.040(4) 0.103(7) 0.062(5) -0.007(4) -0.008(3) -0.013(4) O64 0.083(5) 0.080(5) 0.054(4) 0.002(4) -0.032(4) -0.027(4) O65 0.079(5) 0.066(4) 0.059(4) 0.013(3) -0.034(4) -0.024(4) O66 0.077(6) 0.219(14) 0.061(5) -0.064(7) -0.031(5) 0.045(7) O67 0.053(4) 0.054(4) 0.037(3) -0.007(3) -0.004(3) 0.000(3) O68 0.106(6) 0.039(3) 0.040(4) -0.004(3) 0.011(4) 0.025(4) O69 0.132(7) 0.039(3) 0.068(5) 0.007(3) -0.065(5) -0.007(4) O70 0.215(13) 0.056(5) 0.134(8) 0.047(5) -0.146(9) -0.067(6) O71 0.35(2) 0.037(4) 0.069(6) -0.027(4) -0.000(9) 0.036(8) O72 0.121(6) 0.038(3) 0.045(4) -0.009(3) -0.040(4) -0.019(4) O73 0.094(5) 0.036(3) 0.037(3) -0.013(2) -0.021(3) -0.002(3) O74 0.151(8) 0.060(4) 0.081(5) 0.008(4) -0.088(6) -0.029(5) O75 0.067(4) 0.057(4) 0.131(7) -0.049(4) -0.074(5) 0.021(3) O76 0.050(4) 0.062(4) 0.053(4) 0.002(3) -0.004(3) -0.010(3) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C23 . 1.523(12) yes C1 . C6 . 1.423(14) yes C1 . C2 . 1.395(15) yes C2 . H21 . 0.999 no C2 . C3 . 1.401(12) yes C3 . C24 . 1.512(13) yes C3 . C4 . 1.398(12) yes C4 . H41 . 1.003 no C4 . C5 . 1.403(12) yes C5 . C7 . 1.467(12) yes C5 . C6 . 1.392(11) yes C6 . H61 . 1.002 no C7 . H71 . 0.999 no C7 . C8 . 1.324(12) yes C8 . H81 . 1.000 no C8 . C9 . 1.482(12) yes C9 . C14 . 1.324(11) yes C9 . C10 . 1.409(13) yes C10 . H101 . 0.998 no C10 . C11 . 1.369(16) yes C11 . H111 . 1.001 no C11 . C12 . 1.387(14) yes C12 . C15 . 1.472(12) yes C12 . C13 . 1.394(11) yes C13 . H131 . 1.002 no C13 . C14 . 1.370(13) yes C14 . H141 . 0.997 no C15 . H151 . 1.001 no C15 . C16 . 1.329(12) yes C16 . H161 . 0.998 no C16 . C17 . 1.476(11) yes C17 . C22 . 1.385(11) yes C17 . C18 . 1.396(11) yes C18 . H181 . 1.000 no C18 . C19 . 1.399(13) yes C19 . C25 . 1.462(14) yes C19 . C20 . 1.413(13) yes C20 . H201 . 1.000 no C20 . C21 . 1.370(12) yes C21 . C26 . 1.439(13) yes C21 . C22 . 1.437(12) yes C22 . H221 . 0.999 no C23 . O2 . 1.313(13) yes C23 . O1 . 1.229(14) yes C24 . O4 . 1.309(11) yes C24 . O3 . 1.216(12) yes C25 . O6 . 1.249(15) yes C25 . O5 . 1.258(15) yes C26 . O8 . 1.195(12) yes C26 . O7 . 1.321(12) yes C27 . C49 . 1.480(9) yes C27 . C32 . 1.378(13) yes C27 . C28 . 1.391(14) yes C28 . H281 . 1.002 no C28 . C29 . 1.410(14) yes C29 . C50 . 1.509(9) yes C29 . C30 . 1.389(13) yes C30 . H301 . 0.995 no C30 . C31 . 1.395(13) yes C31 . C33 . 1.503(13) yes C31 . C32 . 1.409(13) yes C32 . H321 . 0.998 no C33 . H331 . 1.004 no C33 . C34 . 1.328(13) yes C34 . H341 . 0.996 no C34 . C35 . 1.444(12) yes C35 . C40 . 1.377(13) yes C35 . C36 . 1.407(16) yes C36 . H361 . 1.000 no C36 . C37 . 1.401(17) yes C37 . H371 . 1.000 no C37 . C38 . 1.382(15) yes C38 . C41 . 1.481(14) yes C38 . C39 . 1.382(12) yes C39 . H391 . 1.003 no C39 . C40 . 1.387(13) yes C40 . H401 . 1.003 no C41 . C422 . 1.15(3) yes C41 . C421 . 1.16(2) yes C49 . O10 . 1.325(7) yes C49 . O9 . 1.234(8) yes C50 . O12 . 1.287(8) yes C50 . O11 . 1.214(8) yes C53 . H531 . 1.000 no C53 . O18 . 1.406(9) yes C53 . O17 . 1.419(9) yes C53 . C54 . 1.517(11) yes C54 . H541 . 1.003 no C54 . O19 . 1.42(1) yes C54 . C55 . 1.530(11) yes C55 . H551 . 0.998 no C55 . O20 . 1.43(1) yes C55 . C56 . 1.501(13) yes C56 . H561 . 0.999 no C56 . O22 . 1.456(8) yes C56 . C57 . 1.537(11) yes C57 . H571 . 1.000 no C57 . O18 . 1.447(9) yes C57 . C58 . 1.486(13) yes C58 . H582 . 1.002 no C58 . H581 . 1.001 no C58 . O21 . 1.457(11) yes C59 . H591 . 0.998 no C59 . O23 . 1.433(13) yes C59 . O22 . 1.424(11) yes C59 . C60 . 1.492(16) yes C60 . H601 . 0.999 no C60 . O24 . 1.430(14) yes C60 . C61 . 1.558(16) yes C61 . H611 . 1.000 no C61 . O25 . 1.433(12) yes C61 . C62 . 1.551(12) yes C62 . H621 . 0.996 no C62 . O27 . 1.438(11) yes C62 . C63 . 1.524(12) yes C63 . H631 . 0.999 no C63 . O23 . 1.44(1) yes C63 . C64 . 1.512(13) yes C64 . H642 . 0.998 no C64 . H641 . 0.999 no C64 . O26 . 1.457(11) yes C65 . H651 . 1.001 no C65 . O28 . 1.412(12) yes C65 . O27 . 1.43(1) yes C65 . C66 . 1.504(14) yes C66 . H661 . 0.998 no C66 . O29 . 1.432(12) yes C66 . C67 . 1.519(19) yes C67 . H671 . 1.004 no C67 . O30 . 1.429(11) yes C67 . C68 . 1.515(16) yes C68 . H681 . 0.998 no C68 . O32 . 1.438(14) yes C68 . C69 . 1.501(13) yes C69 . H691 . 1.000 no C69 . O28 . 1.474(12) yes C69 . C70 . 1.528(14) yes C70 . H702 . 1.001 no C70 . H701 . 0.999 no C70 . O31 . 1.432(12) yes C71 . H711 . 0.998 no C71 . O33 . 1.416(17) yes C71 . O32 . 1.380(18) yes C71 . C72 . 1.595(19) yes C72 . H721 . 1.007 no C72 . O34 . 1.41(2) yes C72 . C73 . 1.42(2) yes C73 . H731 . 1.007 no C73 . O35 . 1.432(16) yes C73 . C74 . 1.515(19) yes C74 . H741 . 0.992 no C74 . O37 . 1.458(15) yes C74 . C75 . 1.465(19) yes C75 . H751 . 1.002 no C75 . O33 . 1.464(15) yes C75 . C76 . 1.54(2) yes C76 . H762 . 1.003 no C76 . H761 . 0.987 no C76 . O36 . 1.40(2) yes C77 . H771 . 1.002 no C77 . O38 . 1.43(1) yes C77 . O37 . 1.386(12) yes C77 . C78 . 1.538(15) yes C78 . H781 . 1.000 no C78 . O39 . 1.44(1) yes C78 . C79 . 1.509(13) yes C79 . H791 . 1.000 no C79 . O40 . 1.414(12) yes C79 . C80 . 1.535(11) yes C80 . H801 . 1.001 no C80 . O42 . 1.46(1) yes C80 . C81 . 1.480(14) yes C81 . H811 . 1.002 no C81 . O38 . 1.45(1) yes C81 . C82 . 1.537(11) yes C82 . H822 . 0.998 no C82 . H821 . 1.003 no C82 . O41 . 1.426(14) yes C83 . H831 . 0.999 no C83 . O43 . 1.421(9) yes C83 . O42 . 1.42(1) yes C83 . C84 . 1.530(13) yes C84 . H841 . 1.001 no C84 . O44 . 1.42(1) yes C84 . C85 . 1.533(12) yes C85 . H851 . 1.002 no C85 . O45 . 1.43(1) yes C85 . C86 . 1.532(11) yes C86 . H861 . 0.998 no C86 . O17 . 1.453(8) yes C86 . C87 . 1.508(11) yes C87 . H871 . 1.000 no C87 . O43 . 1.438(9) yes C87 . C88 . 1.51(1) yes C88 . H882 . 1.002 no C88 . H881 . 0.998 no C88 . O46 . 1.44(1) yes C89 . H891 . 1.001 no C89 . O48 . 1.406(9) yes C89 . O47 . 1.400(11) yes C89 . C90 . 1.518(12) yes C90 . H901 . 1.003 no C90 . O49 . 1.445(9) yes C90 . C91 . 1.534(12) yes C91 . H911 . 0.996 no C91 . O50 . 1.414(9) yes C91 . C92 . 1.54(1) yes C92 . H921 . 1.002 no C92 . O52 . 1.44(1) yes C92 . C93 . 1.528(11) yes C93 . H931 . 0.995 no C93 . O48 . 1.43(1) yes C93 . C94 . 1.502(11) yes C94 . H942 . 1.000 no C94 . H941 . 0.999 no C94 . O51 . 1.439(11) yes C95 . H951 . 1.003 no C95 . O53 . 1.410(9) yes C95 . O52 . 1.426(9) yes C95 . C96 . 1.485(12) yes C96 . H961 . 1.000 no C96 . O54 . 1.44(1) yes C96 . C97 . 1.522(12) yes C97 . H971 . 1.004 no C97 . O55 . 1.43(1) yes C97 . C98 . 1.53(1) yes C98 . H981 . 0.998 no C98 . O57 . 1.44(1) yes C98 . C99 . 1.54(1) yes C99 . H991 . 1.001 no C99 . O53 . 1.453(9) yes C99 . C100 . 1.497(11) yes C100 . H1002 . 0.999 no C100 . H1001 . 1.001 no C100 . O56 . 1.43(1) yes C101 . H1011 . 1.004 no C101 . O58 . 1.42(1) yes C101 . O57 . 1.395(11) yes C101 . C102 . 1.551(12) yes C102 . H1021 . 0.999 no C102 . O59 . 1.431(13) yes C102 . C103 . 1.508(18) yes C103 . H1031 . 1.001 no C103 . O60 . 1.44(1) yes C103 . C115 . 1.539(13) yes C104 . H1041 . 1.000 no C104 . O70 . 1.438(16) yes C104 . C116 . 1.533(12) yes C104 . C114 . 1.51(2) yes C105 . H1051 . 0.999 no C105 . O58 . 1.425(11) yes C105 . C115 . 1.492(11) yes C105 . C106 . 1.518(11) yes C106 . H1062 . 0.999 no C106 . H1061 . 1.004 no C106 . O61 . 1.434(13) yes C107 . H1071 . 1.002 no C107 . O63 . 1.338(17) yes C107 . O62 . 1.442(13) yes C107 . C108 . 1.541(16) yes C108 . H1081 . 0.993 no C108 . O64 . 1.440(17) yes C108 . C109 . 1.511(18) yes C109 . H1091 . 1.002 no C109 . O65 . 1.433(12) yes C109 . C110 . 1.546(17) yes C110 . H1101 . 1.002 no C110 . O67 . 1.426(15) yes C110 . C111 . 1.520(15) yes C111 . H1111 . 0.997 no C111 . O63 . 1.500(17) yes C111 . C112 . 1.50(2) yes C112 . H1122 . 1.005 no C112 . H1121 . 0.993 no C112 . O66 . 1.445(17) yes C113 . H1131 . 1.005 no C113 . O68 . 1.404(12) yes C113 . O67 . 1.383(14) yes C113 . C114 . 1.52(2) yes C114 . H1141 . 1.002 no C114 . O69 . 1.438(11) yes C115 . H1151 . 0.997 no C115 . O62 . 1.449(13) yes C116 . H1161 . 1.004 no C116 . O72 . 1.427(16) yes C116 . C117 . 1.50(2) yes C117 . H1171 . 1.002 no C117 . O68 . 1.413(16) yes C117 . C118 . 1.540(14) yes C118 . H1182 . 0.997 no C118 . H1181 . 1.005 no C118 . O71 . 1.44(2) yes C119 . H1191 . 1.000 no C119 . O73 . 1.428(11) yes C119 . O72 . 1.433(14) yes C119 . C120 . 1.51(2) yes C120 . H1201 . 1.004 no C120 . O74 . 1.442(13) yes C120 . C121 . 1.512(16) yes C121 . H1211 . 0.996 no C121 . O75 . 1.437(14) yes C121 . C122 . 1.482(13) yes C122 . H1221 . 0.999 no C122 . O47 . 1.42(1) yes C122 . C123 . 1.539(12) yes C123 . H1231 . 0.996 no C123 . O73 . 1.45(1) yes C123 . C124 . 1.542(12) yes C124 . H1242 . 0.999 no C124 . H1241 . 1.000 no C124 . O76 . 1.414(13) yes C421 . H4211 . 0.998 no C421 . C431 . 1.514(19) yes C421 . C422 . 1.48(3) yes C422 . H4221 . 0.997 no C422 . C432 . 1.49(3) yes C431 . H4821 . 0.937 no C431 . C481 . 1.393(8) yes C431 . C441 . 1.396(9) yes C431 . C432 . 1.156(16) yes C432 . H4411 . 0.942 no C432 . C482 . 1.404(9) yes C432 . C442 . 1.400(9) yes C441 . H4411 . 1.000 no C441 . C482 . 1.394(14) yes C441 . C451 . 1.396(9) yes C441 . C442 . 1.085(15) yes C442 . H4421 . 1.016 no C442 . H4411 . 0.928 no C442 . O131 . 1.701(18) yes C442 . C511 . 1.743(18) yes C442 . C452 . 1.396(9) yes C442 . C451 . 1.400(14) yes C451 . C511 . 1.480(9) yes C451 . C472 . 1.628(11) yes C451 . C462 . 1.040(13) yes C451 . C461 . 1.392(8) yes C451 . C452 . 0.857(12) yes C452 . O141 . 1.751(19) yes C452 . O131 . 1.633(16) yes C452 . C512 . 1.500(1) yes C452 . C462 . 1.398(9) yes C461 . H4621 . 1.270 no C461 . H4611 . 1.001 no C461 . C522 . 1.834(12) yes C461 . C472 . 0.823(12) yes C461 . C471 . 1.392(8) yes C462 . H4621 . 0.997 no C462 . H4611 . 1.042 no C462 . C511 . 1.837(15) yes C462 . C472 . 1.395(9) yes C471 . O162 . 1.654(16) yes C471 . C522 . 0.81(1) yes C471 . C521 . 1.489(8) yes C471 . C482 . 1.726(13) yes C471 . C481 . 1.397(8) yes C471 . C472 . 0.78(1) yes C472 . C522 . 1.500(1) yes C472 . C482 . 1.402(9) yes C472 . C481 . 1.592(12) yes C481 . H4821 . 0.692 no C481 . H4811 . 0.994 no C481 . C482 . 1.019(13) yes C482 . H4821 . 0.987 no C511 . O142 . 1.853(17) yes C511 . O141 . 1.30(1) yes C511 . O131 . 1.299(9) yes C511 . C512 . 0.883(14) yes C512 . O142 . 1.30(1) yes C512 . O141 . 0.91(2) yes C512 . O132 . 1.29(1) yes C512 . O131 . 1.44(2) yes C521 . O162 . 1.094(16) yes C521 . O161 . 1.291(8) yes C521 . O152 . 1.163(15) yes C521 . O151 . 1.294(9) yes C522 . O162 . 1.291(9) yes C522 . O161 . 1.815(12) yes C522 . O152 . 1.307(9) yes C522 . O151 . 1.663(14) yes O1 . H1 . 1.076 no O7 . H7 . 1.252 no O10 . H10 . 0.794 no O11 . H11 . 0.940 no O12 . H12 . 0.847 no O20 . H1120 . 1.273 no O24 . H1124 . 1.096 no O26 . H1126 . 1.136 no O30 . H1130 . 1.070 no O40 . H1140 . 1.206 no O49 . H2249 . 1.179 no O50 . H2250 . 1.028 no O56 . H2256 . 0.953 no O60 . H2260 . 0.954 no O61 . H2261 . 1.102 no O64 . H2264 . 1.027 no O69 . H2269 . 1.057 no O70 . H2270 . 1.260 no O71 . H2271 . 1.079 no O74 . H2274 . 0.860 no O75 . H2275 . 0.801 no O79 . H3479 . 1.284 no O79 . H3379 . 0.900 no O80 . H3480 . 1.038 no O80 . H3380 . 1.219 no O81 . H3381 . 0.789 no O82 . H3482 . 0.616 no O82 . H3382 . 0.901 no O83 . H3383 . 1.140 no O87 . H3487 . 0.725 no O87 . H3387 . 0.780 no O89 . H3489 . 1.072 no O89 . H3389 . 1.117 no O90 . H3490 . 0.775 no O90 . H3390 . 1.180 no O91 . H3491 . 1.101 no O91 . H3391 . 1.154 no O92 . H3392 . 0.816 no O92 . H52 . 1.038 no O93 . H3493 . 0.655 no O93 . H3393 . 0.736 no O97 . H3497 . 1.255 no O97 . H3397 . 1.237 no O100 . H9 . 1.158 no O101 . H3 . 1.258 no O105 . H3405 . 0.698 no O105 . H3305 . 1.134 no O131 . O142 . 1.21(2) yes O132 . O141 . 0.88(3) yes O161 . O162 . 0.892(18) yes O200 . H3377 . 0.781 no O201 . H28 . 0.850 no O202 . H3384 . 1.181 no O203 . H6 . 1.291 no O205 . H48 . 0.954 no O206 . H3396 . 1.007 no O207 . H3398 . 0.951 no O208 . H3488 . 0.875 no O300 . O301 . 1.35(4) yes O301 . O302 . 1.41(4) yes O302 . O303 . 1.34(4) yes O306 . O307 . 1.22(5) yes O307 . O308 . 1.28(6) yes O308 . O309 . 1.53(6) yes H4611 . H4621 . 0.520 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C23 . C1 . C6 . 117.5(10) yes C23 . C1 . C2 . 120.9(9) yes C6 . C1 . C2 . 121.6(8) yes H21 . C2 . C3 . 121.610 no H21 . C2 . C1 . 121.167 no C3 . C2 . C1 . 117.2(8) yes C24 . C3 . C4 . 120.7(7) yes C24 . C3 . C2 . 117.5(8) yes C4 . C3 . C2 . 121.7(8) yes H41 . C4 . C5 . 119.620 no H41 . C4 . C3 . 119.477 no C5 . C4 . C3 . 120.9(7) yes C7 . C5 . C6 . 121.3(7) yes C7 . C5 . C4 . 120.4(7) yes C6 . C5 . C4 . 118.3(7) yes H61 . C6 . C5 . 119.957 no H61 . C6 . C1 . 119.834 no C5 . C6 . C1 . 120.2(8) yes H71 . C7 . C8 . 116.372 no H71 . C7 . C5 . 116.582 no C8 . C7 . C5 . 127.1(8) yes H81 . C8 . C9 . 115.945 no H81 . C8 . C7 . 116.675 no C9 . C8 . C7 . 127.4(7) yes C14 . C9 . C10 . 118.2(8) yes C14 . C9 . C8 . 126.6(7) yes C10 . C9 . C8 . 115.2(7) yes H101 . C10 . C11 . 119.831 no H101 . C10 . C9 . 119.606 no C11 . C10 . C9 . 120.5(8) yes H111 . C11 . C12 . 119.555 no H111 . C11 . C10 . 119.165 no C12 . C11 . C10 . 121.3(9) yes C15 . C12 . C13 . 121.3(7) yes C15 . C12 . C11 . 123.1(8) yes C13 . C12 . C11 . 115.6(8) yes H131 . C13 . C14 . 118.533 no H131 . C13 . C12 . 119.201 no C14 . C13 . C12 . 122.3(7) yes H141 . C14 . C9 . 119.198 no H141 . C14 . C13 . 119.178 no C9 . C14 . C13 . 121.6(7) yes H151 . C15 . C16 . 117.337 no H151 . C15 . C12 . 117.356 no C16 . C15 . C12 . 125.3(8) yes H161 . C16 . C17 . 116.428 no H161 . C16 . C15 . 116.750 no C17 . C16 . C15 . 126.8(7) yes C22 . C17 . C18 . 118.9(7) yes C22 . C17 . C16 . 120.9(7) yes C18 . C17 . C16 . 120.1(7) yes H181 . C18 . C19 . 119.097 no H181 . C18 . C17 . 119.866 no C19 . C18 . C17 . 121.0(7) yes C25 . C19 . C20 . 121.2(9) yes C25 . C19 . C18 . 120.0(9) yes C20 . C19 . C18 . 118.8(8) yes H201 . C20 . C21 . 118.923 no H201 . C20 . C19 . 119.153 no C21 . C20 . C19 . 121.9(8) yes C26 . C21 . C22 . 118.2(8) yes C26 . C21 . C20 . 123.9(8) yes C22 . C21 . C20 . 117.8(7) yes H221 . C22 . C17 . 119.285 no H221 . C22 . C21 . 119.281 no C17 . C22 . C21 . 121.5(7) yes O2 . C23 . O1 . 127.5(9) yes O2 . C23 . C1 . 113.3(9) yes O1 . C23 . C1 . 119.1(10) yes O4 . C24 . O3 . 123.9(9) yes O4 . C24 . C3 . 112.2(7) yes O3 . C24 . C3 . 123.9(8) yes O6 . C25 . O5 . 122.4(11) yes O6 . C25 . C19 . 119.8(11) yes O5 . C25 . C19 . 117.8(10) yes O8 . C26 . O7 . 120.1(9) yes O8 . C26 . C21 . 125.7(9) yes O7 . C26 . C21 . 114.2(8) yes C49 . C27 . C32 . 120.6(7) yes C49 . C27 . C28 . 120.3(8) yes C32 . C27 . C28 . 119.0(9) yes H281 . C28 . C29 . 120.074 no H281 . C28 . C27 . 120.280 no C29 . C28 . C27 . 119.6(9) yes C50 . C29 . C30 . 118.0(7) yes C50 . C29 . C28 . 120.6(8) yes C30 . C29 . C28 . 121.2(9) yes H301 . C30 . C31 . 120.247 no H301 . C30 . C29 . 120.653 no C31 . C30 . C29 . 119.1(8) yes C33 . C31 . C32 . 119.0(8) yes C33 . C31 . C30 . 121.8(8) yes C32 . C31 . C30 . 119.1(8) yes H321 . C32 . C27 . 119.030 no H321 . C32 . C31 . 119.033 no C27 . C32 . C31 . 121.9(8) yes H331 . C33 . C34 . 117.720 no H331 . C33 . C31 . 117.768 no C34 . C33 . C31 . 124.5(8) yes H341 . C34 . C35 . 115.473 no H341 . C34 . C33 . 114.506 no C35 . C34 . C33 . 130.0(8) yes C40 . C35 . C36 . 118.5(9) yes C40 . C35 . C34 . 124.4(8) yes C36 . C35 . C34 . 117.2(8) yes H361 . C36 . C37 . 120.535 no H361 . C36 . C35 . 120.306 no C37 . C36 . C35 . 119.2(11) yes H371 . C37 . C38 . 118.783 no H371 . C37 . C36 . 119.024 no C38 . C37 . C36 . 122.2(10) yes C41 . C38 . C39 . 123.6(8) yes C41 . C38 . C37 . 119.0(9) yes C39 . C38 . C37 . 117.3(8) yes H391 . C39 . C40 . 119.085 no H391 . C39 . C38 . 119.248 no C40 . C39 . C38 . 121.7(8) yes H401 . C40 . C35 . 119.482 no H401 . C40 . C39 . 119.379 no C35 . C40 . C39 . 121.1(8) yes C422 . C41 . C421 . 79.3(17) yes C422 . C41 . C38 . 143.5(16) yes C421 . C41 . C38 . 134.3(13) yes O10 . C49 . O9 . 124.2(5) yes O10 . C49 . C27 . 115.4(5) yes O9 . C49 . C27 . 120.3(5) yes O12 . C50 . O11 . 123.6(5) yes O12 . C50 . C29 . 113.2(5) yes O11 . C50 . C29 . 122.9(5) yes H531 . C53 . O18 . 106.559 no H531 . C53 . O17 . 109.446 no O18 . C53 . O17 . 111.8(6) yes H531 . C53 . C54 . 109.791 no O18 . C53 . C54 . 111.3(6) yes O17 . C53 . C54 . 108.0(5) yes H541 . C54 . O19 . 109.766 no H541 . C54 . C55 . 108.720 no O19 . C54 . C55 . 109.6(7) yes H541 . C54 . C53 . 109.378 no O19 . C54 . C53 . 109.5(6) yes C55 . C54 . C53 . 109.9(6) yes H551 . C55 . O20 . 110.922 no H551 . C55 . C56 . 106.934 no O20 . C55 . C56 . 110.0(7) yes H551 . C55 . C54 . 110.035 no O20 . C55 . C54 . 107.5(7) yes C56 . C55 . C54 . 111.4(6) yes H561 . C56 . O22 . 115.021 no H561 . C56 . C57 . 107.644 no O22 . C56 . C57 . 106.8(6) yes H561 . C56 . C55 . 107.327 no O22 . C56 . C55 . 106.4(6) yes C57 . C56 . C55 . 113.9(6) yes H571 . C57 . O18 . 114.575 no H571 . C57 . C58 . 110.724 no O18 . C57 . C58 . 104.0(6) yes H571 . C57 . C56 . 105.299 no O18 . C57 . C56 . 109.4(6) yes C58 . C57 . C56 . 113.1(7) yes H582 . C58 . H581 . 109.141 no H582 . C58 . O21 . 109.148 no H581 . C58 . O21 . 109.135 no H582 . C58 . C57 . 108.766 no H581 . C58 . C57 . 108.840 no O21 . C58 . C57 . 111.7(7) yes H591 . C59 . O23 . 110.183 no H591 . C59 . O22 . 109.498 no O23 . C59 . O22 . 108.9(7) yes H591 . C59 . C60 . 107.193 no O23 . C59 . C60 . 110.7(7) yes O22 . C59 . C60 . 110.4(9) yes H601 . C60 . O24 . 110.565 no H601 . C60 . C61 . 108.568 no O24 . C60 . C61 . 109.3(11) yes H601 . C60 . C59 . 109.710 no O24 . C60 . C59 . 108.6(8) yes C61 . C60 . C59 . 110.1(7) yes H611 . C61 . O25 . 107.281 no H611 . C61 . C62 . 111.211 no O25 . C61 . C62 . 109.9(6) yes H611 . C61 . C60 . 109.384 no O25 . C61 . C60 . 111.1(9) yes C62 . C61 . C60 . 108.0(8) yes H621 . C62 . O27 . 111.413 no H621 . C62 . C63 . 109.101 no O27 . C62 . C63 . 109.6(7) yes H621 . C62 . C61 . 112.651 no O27 . C62 . C61 . 105.9(7) yes C63 . C62 . C61 . 108.1(7) yes H631 . C63 . O23 . 112.519 no H631 . C63 . C64 . 110.002 no O23 . C63 . C64 . 106.0(7) yes H631 . C63 . C62 . 104.401 no O23 . C63 . C62 . 111.0(7) yes C64 . C63 . C62 . 113.1(6) yes H642 . C64 . H641 . 109.758 no H642 . C64 . O26 . 108.824 no H641 . C64 . O26 . 108.703 no H642 . C64 . C63 . 108.803 no H641 . C64 . C63 . 108.532 no O26 . C64 . C63 . 112.2(7) yes H651 . C65 . O28 . 109.073 no H651 . C65 . O27 . 109.251 no O28 . C65 . O27 . 110.7(7) yes H651 . C65 . C66 . 112.272 no O28 . C65 . C66 . 107.8(8) yes O27 . C65 . C66 . 107.8(8) yes H661 . C66 . O29 . 108.727 no H661 . C66 . C67 . 108.890 no O29 . C66 . C67 . 108.9(10) yes H661 . C66 . C65 . 106.349 no O29 . C66 . C65 . 112.0(9) yes C67 . C66 . C65 . 111.9(8) yes H671 . C67 . O30 . 112.148 no H671 . C67 . C68 . 107.796 no O30 . C67 . C68 . 107.6(10) yes H671 . C67 . C66 . 107.084 no O30 . C67 . C66 . 109.4(10) yes C68 . C67 . C66 . 112.8(9) yes H681 . C68 . O32 . 113.758 no H681 . C68 . C69 . 104.532 no O32 . C68 . C69 . 109.8(8) yes H681 . C68 . C67 . 108.085 no O32 . C68 . C67 . 105.9(9) yes C69 . C68 . C67 . 114.9(9) yes H691 . C69 . O28 . 113.645 no H691 . C69 . C70 . 112.885 no O28 . C69 . C70 . 102.3(7) yes H691 . C69 . C68 . 103.368 no O28 . C69 . C68 . 112.2(8) yes C70 . C69 . C68 . 112.8(8) yes H702 . C70 . H701 . 109.506 no H702 . C70 . O31 . 108.798 no H701 . C70 . O31 . 108.828 no H702 . C70 . C69 . 108.353 no H701 . C70 . C69 . 108.576 no O31 . C70 . C69 . 112.8(7) yes H711 . C71 . O33 . 108.296 no H711 . C71 . O32 . 109.396 no O33 . C71 . O32 . 111.7(8) yes H711 . C71 . C72 . 112.477 no O33 . C71 . C72 . 107.8(12) yes O32 . C71 . C72 . 107.3(13) yes H721 . C72 . O34 . 110.235 no H721 . C72 . C73 . 104.596 no O34 . C72 . C73 . 113.0(16) yes H721 . C72 . C71 . 109.618 no O34 . C72 . C71 . 107.5(14) yes C73 . C72 . C71 . 111.9(11) yes H731 . C73 . O35 . 108.867 no H731 . C73 . C74 . 107.747 no O35 . C73 . C74 . 110.8(11) yes H731 . C73 . C72 . 109.278 no O35 . C73 . C72 . 108.8(10) yes C74 . C73 . C72 . 111.3(14) yes H741 . C74 . O37 . 110.720 no H741 . C74 . C75 . 107.278 no O37 . C74 . C75 . 110.1(8) yes H741 . C74 . C73 . 109.145 no O37 . C74 . C73 . 107.1(11) yes C75 . C74 . C73 . 112.5(12) yes H751 . C75 . O33 . 115.842 no H751 . C75 . C76 . 102.805 no O33 . C75 . C76 . 106.9(12) yes H751 . C75 . C74 . 100.646 no O33 . C75 . C74 . 109.1(9) yes C76 . C75 . C74 . 121.7(14) yes H762 . C76 . H761 . 110.607 no H762 . C76 . O36 . 109.998 no H761 . C76 . O36 . 111.829 no H762 . C76 . C75 . 109.448 no H761 . C76 . C75 . 110.552 no O36 . C76 . C75 . 104.4(14) yes H771 . C77 . O38 . 109.528 no H771 . C77 . O37 . 107.834 no O38 . C77 . O37 . 110.8(7) yes H771 . C77 . C78 . 111.029 no O38 . C77 . C78 . 108.3(8) yes O37 . C77 . C78 . 109.3(8) yes H781 . C78 . O39 . 110.336 no H781 . C78 . C79 . 105.411 no O39 . C78 . C79 . 111.9(7) yes H781 . C78 . C77 . 111.260 no O39 . C78 . C77 . 106.5(7) yes C79 . C78 . C77 . 111.4(7) yes H791 . C79 . O40 . 108.474 no H791 . C79 . C80 . 108.479 no O40 . C79 . C80 . 111.2(8) yes H791 . C79 . C78 . 111.194 no O40 . C79 . C78 . 108.6(7) yes C80 . C79 . C78 . 108.9(7) yes H801 . C80 . O42 . 113.599 no H801 . C80 . C81 . 106.533 no O42 . C80 . C81 . 109.2(6) yes H801 . C80 . C79 . 109.879 no O42 . C80 . C79 . 105.3(6) yes C81 . C80 . C79 . 112.5(7) yes H811 . C81 . O38 . 114.482 no H811 . C81 . C82 . 109.911 no O38 . C81 . C82 . 104.8(6) yes H811 . C81 . C80 . 104.411 no O38 . C81 . C80 . 109.7(7) yes C82 . C81 . C80 . 113.8(8) yes H822 . C82 . H821 . 109.401 no H822 . C82 . O41 . 109.245 no H821 . C82 . O41 . 109.315 no H822 . C82 . C81 . 109.573 no H821 . C82 . C81 . 108.924 no O41 . C82 . C81 . 110.4(8) yes H831 . C83 . O43 . 107.614 no H831 . C83 . O42 . 110.602 no O43 . C83 . O42 . 110.3(6) yes H831 . C83 . C84 . 110.617 no O43 . C83 . C84 . 110.4(6) yes O42 . C83 . C84 . 107.3(6) yes H841 . C84 . O44 . 106.998 no H841 . C84 . C85 . 109.965 no O44 . C84 . C85 . 111.5(7) yes H841 . C84 . C83 . 111.854 no O44 . C84 . C83 . 109.7(7) yes C85 . C84 . C83 . 107.0(7) yes H851 . C85 . O45 . 109.307 no H851 . C85 . C86 . 108.333 no O45 . C85 . C86 . 110.1(6) yes H851 . C85 . C84 . 108.719 no O45 . C85 . C84 . 109.6(7) yes C86 . C85 . C84 . 110.7(6) yes H861 . C86 . O17 . 115.308 no H861 . C86 . C87 . 107.415 no O17 . C86 . C87 . 107.6(6) yes H861 . C86 . C85 . 110.354 no O17 . C86 . C85 . 103.7(5) yes C87 . C86 . C85 . 112.6(6) yes H871 . C87 . O43 . 110.863 no H871 . C87 . C88 . 109.595 no O43 . C87 . C88 . 107.1(6) yes H871 . C87 . C86 . 105.637 no O43 . C87 . C86 . 111.1(6) yes C88 . C87 . C86 . 112.5(6) yes H882 . C88 . H881 . 109.522 no H882 . C88 . O46 . 109.117 no H881 . C88 . O46 . 109.306 no H882 . C88 . C87 . 108.997 no H881 . C88 . C87 . 109.254 no O46 . C88 . C87 . 110.7(6) yes H891 . C89 . O48 . 108.818 no H891 . C89 . O47 . 109.923 no O48 . C89 . O47 . 110.6(6) yes H891 . C89 . C90 . 111.855 no O48 . C89 . C90 . 108.5(6) yes O47 . C89 . C90 . 107.1(7) yes H901 . C90 . O49 . 110.307 no H901 . C90 . C91 . 108.912 no O49 . C90 . C91 . 109.0(6) yes H901 . C90 . C89 . 109.359 no O49 . C90 . C89 . 109.0(7) yes C91 . C90 . C89 . 110.2(6) yes H911 . C91 . O50 . 109.793 no H911 . C91 . C92 . 108.751 no O50 . C91 . C92 . 110.7(6) yes H911 . C91 . C90 . 110.734 no O50 . C91 . C90 . 108.1(6) yes C92 . C91 . C90 . 108.9(6) yes H921 . C92 . O52 . 114.223 no H921 . C92 . C93 . 105.856 no O52 . C92 . C93 . 109.5(6) yes H921 . C92 . C91 . 111.690 no O52 . C92 . C91 . 103.5(6) yes C93 . C92 . C91 . 112.2(6) yes H931 . C93 . O48 . 113.850 no H931 . C93 . C94 . 108.038 no O48 . C93 . C94 . 106.1(7) yes H931 . C93 . C92 . 105.266 no O48 . C93 . C92 . 109.2(6) yes C94 . C93 . C92 . 114.6(7) yes H942 . C94 . H941 . 109.562 no H942 . C94 . O51 . 108.890 no H941 . C94 . O51 . 108.869 no H942 . C94 . C93 . 108.983 no H941 . C94 . C93 . 109.276 no O51 . C94 . C93 . 111.2(7) yes H951 . C95 . O53 . 106.933 no H951 . C95 . O52 . 109.895 no O53 . C95 . O52 . 110.8(6) yes H951 . C95 . C96 . 109.792 no O53 . C95 . C96 . 111.3(6) yes O52 . C95 . C96 . 108.1(6) yes H961 . C96 . O54 . 110.499 no H961 . C96 . C97 . 107.950 no O54 . C96 . C97 . 109.2(7) yes H961 . C96 . C95 . 107.974 no O54 . C96 . C95 . 109.4(6) yes C97 . C96 . C95 . 111.9(7) yes H971 . C97 . O55 . 106.496 no H971 . C97 . C98 . 111.400 no O55 . C97 . C98 . 109.4(6) yes H971 . C97 . C96 . 105.800 no O55 . C97 . C96 . 114.3(7) yes C98 . C97 . C96 . 109.4(7) yes H981 . C98 . O57 . 110.675 no H981 . C98 . C99 . 109.046 no O57 . C98 . C99 . 109.7(6) yes H981 . C98 . C97 . 111.418 no O57 . C98 . C97 . 107.1(6) yes C99 . C98 . C97 . 108.8(6) yes H991 . C99 . O53 . 113.744 no H991 . C99 . C100 . 107.980 no O53 . C99 . C100 . 106.8(6) yes H991 . C99 . C98 . 107.663 no O53 . C99 . C98 . 107.3(6) yes C100 . C99 . C98 . 113.4(6) yes H1002 . C100 . H1001 . 109.473 no H1002 . C100 . O56 . 108.516 no H1001 . C100 . O56 . 108.504 no H1002 . C100 . C99 . 108.457 no H1001 . C100 . C99 . 108.492 no O56 . C100 . C99 . 113.4(7) yes H1011 . C101 . O58 . 106.983 no H1011 . C101 . O57 . 108.155 no O58 . C101 . O57 . 113.2(7) yes H1011 . C101 . C102 . 113.464 no O58 . C101 . C102 . 107.9(7) yes O57 . C101 . C102 . 107.3(7) yes H1021 . C102 . O59 . 108.561 no H1021 . C102 . C103 . 108.153 no O59 . C102 . C103 . 110.7(10) yes H1021 . C102 . C101 . 109.987 no O59 . C102 . C101 . 109.4(8) yes C103 . C102 . C101 . 110.1(9) yes H1031 . C103 . O60 . 108.825 no H1031 . C103 . C115 . 113.360 no O60 . C103 . C115 . 106.2(7) yes H1031 . C103 . C102 . 104.757 no O60 . C103 . C102 . 114.1(10) yes C115 . C103 . C102 . 109.7(8) yes H1041 . C104 . O70 . 110.915 no H1041 . C104 . C116 . 109.149 no O70 . C104 . C116 . 108.0(10) yes H1041 . C104 . C114 . 108.976 no O70 . C104 . C114 . 109.2(9) yes C116 . C104 . C114 . 110.6(10) yes H1051 . C105 . O58 . 112.128 no H1051 . C105 . C115 . 100.848 no O58 . C105 . C115 . 114.5(7) yes H1051 . C105 . C106 . 112.303 no O58 . C105 . C106 . 103.4(7) yes C115 . C105 . C106 . 114.0(7) yes H1062 . C106 . H1061 . 109.177 no H1062 . C106 . O61 . 109.518 no H1061 . C106 . O61 . 109.428 no H1062 . C106 . C105 . 109.631 no H1061 . C106 . C105 . 109.334 no O61 . C106 . C105 . 109.7(7) yes H1071 . C107 . O63 . 103.582 no H1071 . C107 . O62 . 110.619 no O63 . C107 . O62 . 113.8(9) yes H1071 . C107 . C108 . 111.823 no O63 . C107 . C108 . 112.5(12) yes O62 . C107 . C108 . 104.7(9) yes H1081 . C108 . O64 . 106.899 no H1081 . C108 . C109 . 110.113 no O64 . C108 . C109 . 110.1(10) yes H1081 . C108 . C107 . 107.487 no O64 . C108 . C107 . 113.1(11) yes C109 . C108 . C107 . 109.1(10) yes H1091 . C109 . O65 . 110.461 no H1091 . C109 . C110 . 108.797 no O65 . C109 . C110 . 109.3(10) yes H1091 . C109 . C108 . 108.704 no O65 . C109 . C108 . 108.9(8) yes C110 . C109 . C108 . 110.8(9) yes H1101 . C110 . O67 . 113.657 no H1101 . C110 . C111 . 108.168 no O67 . C110 . C111 . 107.1(8) yes H1101 . C110 . C109 . 109.487 no O67 . C110 . C109 . 105.9(8) yes C111 . C110 . C109 . 112.6(11) yes H1111 . C111 . O63 . 113.746 no H1111 . C111 . C112 . 107.004 no O63 . C111 . C112 . 106.5(10) yes H1111 . C111 . C110 . 105.282 no O63 . C111 . C110 . 108.2(9) yes C112 . C111 . C110 . 116.4(11) yes H1122 . C112 . H1121 . 109.453 no H1122 . C112 . O66 . 109.487 no H1121 . C112 . O66 . 110.144 no H1122 . C112 . C111 . 108.191 no H1121 . C112 . C111 . 109.294 no O66 . C112 . C111 . 110.2(12) yes H1131 . C113 . O68 . 107.676 no H1131 . C113 . O67 . 108.105 no O68 . C113 . O67 . 111.5(8) yes H1131 . C113 . C114 . 111.280 no O68 . C113 . C114 . 109.9(12) yes O67 . C113 . C114 . 108.5(8) yes H1141 . C114 . O69 . 108.245 no H1141 . C114 . C104 . 105.172 no O69 . C114 . C104 . 112.8(10) yes H1141 . C114 . C113 . 111.487 no O69 . C114 . C113 . 108.9(11) yes C104 . C114 . C113 . 110.2(8) yes H1151 . C115 . O62 . 113.921 no H1151 . C115 . C105 . 104.259 no O62 . C115 . C105 . 110.9(8) yes H1151 . C115 . C103 . 111.467 no O62 . C115 . C103 . 103.4(7) yes C105 . C115 . C103 . 113.3(7) yes H1161 . C116 . O72 . 107.991 no H1161 . C116 . C117 . 107.910 no O72 . C116 . C117 . 112.6(7) yes H1161 . C116 . C104 . 112.106 no O72 . C116 . C104 . 107.8(9) yes C117 . C116 . C104 . 108.5(11) yes H1171 . C117 . O68 . 109.509 no H1171 . C117 . C118 . 110.258 no O68 . C117 . C118 . 107.3(9) yes H1171 . C117 . C116 . 105.604 no O68 . C117 . C116 . 112.3(9) yes C118 . C117 . C116 . 111.8(13) yes H1182 . C118 . H1181 . 109.258 no H1182 . C118 . O71 . 109.829 no H1181 . C118 . O71 . 109.108 no H1182 . C118 . C117 . 109.714 no H1181 . C118 . C117 . 109.611 no O71 . C118 . C117 . 109.2(11) yes H1191 . C119 . O73 . 108.011 no H1191 . C119 . O72 . 109.550 no O73 . C119 . O72 . 109.7(9) yes H1191 . C119 . C120 . 108.933 no O73 . C119 . C120 . 111.3(10) yes O72 . C119 . C120 . 109.3(8) yes H1201 . C120 . O74 . 107.440 no H1201 . C120 . C121 . 113.205 no O74 . C120 . C121 . 109.0(9) yes H1201 . C120 . C119 . 109.797 no O74 . C120 . C119 . 111.0(11) yes C121 . C120 . C119 . 106.4(8) yes H1211 . C121 . O75 . 111.655 no H1211 . C121 . C122 . 106.873 no O75 . C121 . C122 . 109.1(9) yes H1211 . C121 . C120 . 107.617 no O75 . C121 . C120 . 108.6(8) yes C122 . C121 . C120 . 113.0(8) yes H1221 . C122 . O47 . 111.807 no H1221 . C122 . C123 . 108.086 no O47 . C122 . C123 . 109.1(7) yes H1221 . C122 . C121 . 110.214 no O47 . C122 . C121 . 106.3(7) yes C123 . C122 . C121 . 111.3(8) yes H1231 . C123 . O73 . 113.233 no H1231 . C123 . C124 . 109.081 no O73 . C123 . C124 . 105.6(7) yes H1231 . C123 . C122 . 104.882 no O73 . C123 . C122 . 110.2(7) yes C124 . C123 . C122 . 114.2(8) yes H1242 . C124 . H1241 . 109.525 no H1242 . C124 . O76 . 108.236 no H1241 . C124 . O76 . 108.311 no H1242 . C124 . C123 . 108.600 no H1241 . C124 . C123 . 108.359 no O76 . C124 . C123 . 113.7(8) yes H4211 . C421 . C431 . 115.937 no H4211 . C421 . C422 . 162.999 no C431 . C421 . C422 . 79.2(13) yes H4211 . C421 . C41 . 115.408 no C431 . C421 . C41 . 128.6(15) yes C422 . C421 . C41 . 49.9(12) yes H4221 . C422 . C432 . 111.053 no H4221 . C422 . C41 . 110.372 no C432 . C422 . C41 . 138.6(22) yes H4221 . C422 . C421 . 158.191 no C432 . C422 . C421 . 88.4(16) yes C41 . C422 . C421 . 50.7(13) yes H4821 . C431 . C481 . 26.380 no H4821 . C431 . C441 . 146.228 no C481 . C431 . C441 . 119.9(4) yes H4821 . C431 . C432 . 165.166 no C481 . C431 . C432 . 138.8(8) yes C441 . C431 . C432 . 18.9(7) yes H4821 . C431 . C421 . 93.829 no C481 . C431 . C421 . 120.2(9) yes C441 . C431 . C421 . 119.9(9) yes C432 . C431 . C421 . 101.0(10) yes H4411 . C432 . C482 . 161.299 no H4411 . C432 . C442 . 41.146 no C482 . C432 . C442 . 120.2(4) yes H4411 . C432 . C431 . 167.584 no C482 . C432 . C431 . 31.1(7) yes C442 . C432 . C431 . 151.3(8) yes H4411 . C432 . C422 . 76.285 no C482 . C432 . C422 . 122.4(12) yes C442 . C432 . C422 . 117.4(12) yes C431 . C432 . C422 . 91.3(13) yes H4411 . C441 . C482 . 150.302 no H4411 . C441 . C451 . 120.056 no C482 . C441 . C451 . 89.7(6) yes H4411 . C441 . C442 . 52.663 no C482 . C441 . C442 . 157.0(12) yes C451 . C441 . C442 . 67.4(9) yes H4411 . C441 . C431 . 120.099 no C482 . C441 . C431 . 30.2(5) yes C451 . C441 . C431 . 119.9(4) yes C442 . C441 . C431 . 172.8(10) yes H4421 . C442 . H4411 . 78.607 no H4421 . C442 . O131 . 58.638 no H4411 . C442 . O131 . 134.954 no H4421 . C442 . C511 . 100.576 no H4411 . C442 . C511 . 179.207 no O131 . C442 . C511 . 44.3(5) yes H4421 . C442 . C452 . 119.777 no H4411 . C442 . C452 . 161.616 no O131 . C442 . C452 . 62.7(7) yes C511 . C442 . C452 . 19.2(5) yes H4421 . C442 . C451 . 155.450 no H4411 . C442 . C451 . 125.930 no O131 . C442 . C451 . 97.5(9) yes C511 . C442 . C451 . 54.9(6) yes C452 . C442 . C451 . 35.7(5) yes H4421 . C442 . C441 . 137.576 no H4411 . C442 . C441 . 58.935 no O131 . C442 . C441 . 160.2(10) yes C511 . C442 . C441 . 121.8(11) yes C452 . C442 . C441 . 102.7(8) yes H4421 . C442 . C432 . 120.543 no H4411 . C442 . C432 . 41.926 no O131 . C442 . C432 . 167.2(5) yes C511 . C442 . C432 . 138.9(6) yes C452 . C442 . C432 . 119.7(4) yes C451 . C442 . C441 . 67.0(7) yes C451 . C442 . C432 . 84.0(6) yes C441 . C442 . C432 . 17.0(7) yes C511 . C451 . C472 . 150.1(6) yes C511 . C451 . C462 . 91.9(8) yes C472 . C451 . C462 . 58.2(6) yes C511 . C451 . C461 . 119.7(5) yes C472 . C451 . C461 . 30.4(4) yes C462 . C451 . C461 . 27.8(7) yes C511 . C451 . C452 . 2.6(11) yes C472 . C451 . C452 . 152.7(13) yes C462 . C451 . C452 . 94.5(12) yes C461 . C451 . C452 . 122.3(11) yes C511 . C451 . C441 . 120.1(4) yes C472 . C451 . C441 . 89.8(5) yes C462 . C451 . C441 . 148.0(7) yes C461 . C451 . C441 . 120.2(4) yes C452 . C451 . C441 . 117.5(11) yes C511 . C451 . C442 . 74.4(7) yes C472 . C451 . C442 . 135.4(9) yes C462 . C451 . C442 . 166.3(11) yes C461 . C451 . C442 . 165.8(8) yes C452 . C451 . C442 . 71.8(9) yes C441 . C451 . C442 . 45.6(7) yes O141 . C452 . O131 . 83.8(7) yes O141 . C452 . C512 . 31.3(8) yes O131 . C452 . C512 . 54.4(8) yes O141 . C452 . C462 . 93.8(9) yes O131 . C452 . C462 . 164.8(7) yes C512 . C452 . C462 . 119.3(6) yes O141 . C452 . C451 . 138.0(13) yes O131 . C452 . C451 . 137.9(13) yes C512 . C452 . C451 . 167.1(11) yes C462 . C452 . C451 . 47.8(9) yes O141 . C452 . C442 . 141.2(9) yes O131 . C452 . C442 . 67.8(8) yes C512 . C452 . C442 . 120.4(4) yes C462 . C452 . C442 . 120.3(4) yes C451 . C452 . C442 . 72.5(10) yes H4621 . C461 . H4611 . 22.753 no H4621 . C461 . C522 . 118.621 no H4611 . C461 . C522 . 95.871 no H4621 . C461 . C472 . 172.240 no H4611 . C461 . C472 . 149.482 no C522 . C461 . C472 . 53.6(7) yes H4621 . C461 . C471 . 143.112 no H4611 . C461 . C471 . 120.358 no C522 . C461 . C471 . 24.5(4) yes C472 . C461 . C471 . 29.1(7) yes H4621 . C461 . C451 . 96.972 no H4611 . C461 . C451 . 119.732 no C522 . C461 . C451 . 144.4(6) yes C472 . C461 . C451 . 90.8(8) yes C471 . C461 . C451 . 119.9(4) yes H4621 . C462 . H4611 . 29.442 no H4621 . C462 . C511 . 103.139 no H4611 . C462 . C511 . 132.574 no H4621 . C462 . C472 . 120.731 no H4611 . C462 . C472 . 91.282 no C511 . C462 . C472 . 136.1(7) yes H4621 . C462 . C451 . 156.779 no H4611 . C462 . C451 . 173.787 no C511 . C462 . C451 . 53.6(7) yes C472 . C462 . C451 . 82.5(7) yes H4621 . C462 . C452 . 119.123 no H4611 . C462 . C452 . 148.559 no C511 . C462 . C452 . 16.0(6) yes C472 . C462 . C452 . 120.1(4) yes C451 . C462 . C452 . 37.6(6) yes O162 . C471 . C522 . 49.9(10) yes O162 . C471 . C521 . 40.3(7) yes C522 . C471 . C521 . 10.0(10) yes O162 . C471 . C482 . 116.6(7) yes C522 . C471 . C482 . 166.2(12) yes C521 . C471 . C482 . 156.2(6) yes O162 . C471 . C481 . 81.1(7) yes C522 . C471 . C481 . 130.0(11) yes C521 . C471 . C481 . 120.1(5) yes C482 . C471 . C481 . 36.2(4) yes O162 . C471 . C472 . 165.7(10) yes C522 . C471 . C472 . 140.8(16) yes C521 . C471 . C472 . 150.8(10) yes C482 . C471 . C472 . 53.0(7) yes C481 . C471 . C472 . 89.2(9) yes O162 . C471 . C461 . 156.8(7) yes C522 . C471 . C461 . 110.0(10) yes C521 . C471 . C461 . 120.0(4) yes C482 . C471 . C461 . 83.8(5) yes C481 . C471 . C461 . 120.0(4) yes C472 . C471 . C461 . 30.8(8) yes C522 . C472 . C482 . 120.4(6) yes C522 . C472 . C481 . 81.3(6) yes C482 . C472 . C481 . 39.2(5) yes C522 . C472 . C471 . 19.9(9) yes C482 . C472 . C471 . 100.5(10) yes C481 . C472 . C471 . 61.4(8) yes C522 . C472 . C461 . 100.1(9) yes C482 . C472 . C461 . 139.4(9) yes C481 . C472 . C461 . 178.6(10) yes C471 . C472 . C461 . 120.1(13) yes C522 . C472 . C462 . 119.6(4) yes C482 . C472 . C462 . 119.9(4) yes C481 . C472 . C462 . 159.1(6) yes C471 . C472 . C462 . 139.6(10) yes C461 . C472 . C462 . 19.5(8) yes C522 . C472 . C451 . 158.9(7) yes C482 . C472 . C451 . 80.6(5) yes C481 . C472 . C451 . 119.8(7) yes C471 . C472 . C451 . 178.9(12) yes C461 . C472 . C451 . 58.8(7) yes C462 . C472 . C451 . 39.3(5) yes H4821 . C481 . H4811 . 83.000 no H4821 . C481 . C482 . 67.362 no H4811 . C481 . C482 . 150.339 no H4821 . C481 . C431 . 37.020 no H4811 . C481 . C431 . 119.969 no C482 . C481 . C431 . 30.3(7) yes H4821 . C481 . C471 . 157.180 no H4811 . C481 . C471 . 119.832 no C482 . C481 . C471 . 89.8(8) yes C431 . C481 . C471 . 120.2(4) yes H4821 . C481 . C472 . 127.709 no H4811 . C481 . C472 . 149.312 no C482 . C481 . C472 . 60.3(7) yes C431 . C481 . C472 . 90.7(5) yes C471 . C481 . C472 . 29.5(4) yes H4821 . C482 . C481 . 40.321 no H4821 . C482 . C471 . 94.340 no C481 . C482 . C471 . 54.0(7) yes H4821 . C482 . C441 . 139.237 no C481 . C482 . C441 . 179.6(12) yes C471 . C482 . C441 . 126.4(8) yes H4821 . C482 . C472 . 120.828 no C481 . C482 . C472 . 80.5(9) yes C471 . C482 . C472 . 26.5(4) yes C441 . C482 . C472 . 99.9(7) yes H4821 . C482 . C432 . 119.403 no C481 . C482 . C432 . 159.7(9) yes C471 . C482 . C432 . 146.2(6) yes C441 . C482 . C432 . 19.8(6) yes C472 . C482 . C432 . 119.8(4) yes O142 . C511 . O141 . 82.2(11) yes O142 . C511 . O131 . 40.5(9) yes O141 . C511 . O131 . 120.5(5) yes O142 . C511 . C512 . 39.4(8) yes O141 . C511 . C512 . 44.1(14) yes O131 . C511 . C512 . 79.8(14) yes O142 . C511 . C462 . 162.5(12) yes O141 . C511 . C462 . 93.3(10) yes O131 . C511 . C462 . 146.1(9) yes C512 . C511 . C462 . 130.5(18) yes O142 . C511 . C442 . 106.3(10) yes O141 . C511 . C442 . 153.7(13) yes O131 . C511 . C442 . 66.1(9) yes C512 . C511 . C442 . 144.4(17) yes C462 . C511 . C442 . 85.2(6) yes O142 . C511 . C451 . 154.2(10) yes O141 . C511 . C451 . 123.6(9) yes O131 . C511 . C451 . 114.5(9) yes C512 . C511 . C451 . 164.9(17) yes C462 . C511 . C451 . 34.5(5) yes C442 . C511 . C451 . 50.7(5) yes O142 . C512 . O141 . 146.1(19) yes O142 . C512 . O132 . 119.4(4) yes O141 . C512 . O132 . 43.9(21) yes O142 . C512 . O131 . 52.2(8) yes O141 . C512 . O131 . 148.0(19) yes O132 . C512 . O131 . 168.0(16) yes O142 . C512 . C511 . 115.0(12) yes O141 . C512 . C511 . 93.3(17) yes O132 . C512 . C511 . 123.9(13) yes O131 . C512 . C511 . 62.9(12) yes O142 . C512 . C452 . 119.5(4) yes O141 . C512 . C452 . 89.9(15) yes O132 . C512 . C452 . 119.1(4) yes O131 . C512 . C452 . 67.5(7) yes C511 . C512 . C452 . 4.8(12) yes O162 . C521 . O161 . 42.9(9) yes O162 . C521 . O152 . 172.7(12) yes O161 . C521 . O152 . 140.8(9) yes O162 . C521 . O151 . 162.1(10) yes O161 . C521 . O151 . 119.9(4) yes O152 . C521 . O151 . 24.1(8) yes O162 . C521 . C471 . 78.0(10) yes O161 . C521 . C471 . 118.7(7) yes O152 . C521 . C471 . 96.2(9) yes O151 . C521 . C471 . 119.9(8) yes O162 . C522 . O161 . 27.2(7) yes O162 . C522 . O152 . 120.2(5) yes O161 . C522 . O152 . 94.1(7) yes O162 . C522 . O151 . 105.3(8) yes O161 . C522 . O151 . 79.9(5) yes O152 . C522 . O151 . 15.3(7) yes O162 . C522 . C471 . 101.4(14) yes O161 . C522 . C471 . 127.2(12) yes O152 . C522 . C471 . 138.4(14) yes O151 . C522 . C471 . 152.8(13) yes O162 . C522 . C461 . 144.9(9) yes O161 . C522 . C461 . 161.1(4) yes O152 . C522 . C461 . 93.9(9) yes O151 . C522 . C461 . 109.1(8) yes C471 . C522 . C461 . 45.5(7) yes O162 . C522 . C472 . 120.1(9) yes O161 . C522 . C472 . 144.4(7) yes O152 . C522 . C472 . 119.6(9) yes O151 . C522 . C472 . 134.7(8) yes C471 . C522 . C472 . 19.3(8) yes C461 . C522 . C472 . 26.2(4) yes H1 . O1 . C23 . 107.647 no H7 . O7 . C26 . 130.545 no H10 . O10 . C49 . 102.302 no H11 . O11 . C50 . 97.780 no H12 . O12 . C50 . 125.894 no C53 . O17 . C86 . 119.1(5) yes C53 . O18 . C57 . 112.5(5) yes H1120 . O20 . C55 . 104.551 no C59 . O22 . C56 . 119.9(6) yes C59 . O23 . C63 . 112.9(7) yes H1124 . O24 . C60 . 137.964 no H1126 . O26 . C64 . 119.860 no C65 . O27 . C62 . 114.6(7) yes C65 . O28 . C69 . 115.1(7) yes H1130 . O30 . C67 . 90.575 no C71 . O32 . C68 . 120.7(8) yes C71 . O33 . C75 . 113.8(10) yes C77 . O37 . C74 . 118.5(8) yes C77 . O38 . C81 . 114.5(6) yes H1140 . O40 . C79 . 90.826 no C83 . O42 . C80 . 120.2(6) yes C83 . O43 . C87 . 112.5(5) yes C89 . O47 . C122 . 121.4(7) yes C89 . O48 . C93 . 115.2(6) yes H2249 . O49 . C90 . 119.582 no H2250 . O50 . C91 . 98.520 no C95 . O52 . C92 . 119.4(5) yes C95 . O53 . C99 . 113.1(5) yes H2256 . O56 . C100 . 132.205 no C101 . O57 . C98 . 116.8(6) yes C101 . O58 . C105 . 114.0(6) yes H2260 . O60 . C103 . 78.652 no H2261 . O61 . C106 . 118.112 no C107 . O62 . C115 . 122.6(8) yes C107 . O63 . C111 . 112.9(8) yes H2264 . O64 . C108 . 137.736 no C113 . O67 . C110 . 116.5(9) yes C113 . O68 . C117 . 115.1(8) yes H2269 . O69 . C114 . 104.644 no H2270 . O70 . C104 . 104.693 no H2271 . O71 . C118 . 63.458 no C116 . O72 . C119 . 121.1(7) yes C119 . O73 . C123 . 110.2(6) yes H2274 . O74 . C120 . 85.217 no H2275 . O75 . C121 . 108.683 no H3479 . O79 . H3379 . 129.654 no H3480 . O80 . H3380 . 155.486 no H3482 . O82 . H3382 . 172.794 no H3487 . O87 . H3387 . 163.376 no H3489 . O89 . H3389 . 112.086 no H3490 . O90 . H3390 . 139.993 no H3491 . O91 . H3391 . 63.261 no H3392 . O92 . H52 . 161.478 no H3493 . O93 . H3393 . 156.078 no H3497 . O97 . H3397 . 92.595 no H3405 . O105 . H3305 . 163.377 no O142 . O131 . C511 . 95.1(13) yes O142 . O131 . C442 . 163.2(16) yes C511 . O131 . C442 . 69.6(9) yes O142 . O131 . C512 . 58.1(10) yes C511 . O131 . C512 . 37.2(7) yes C442 . O131 . C512 . 106.2(10) yes O142 . O131 . C452 . 115.9(15) yes C511 . O131 . C452 . 20.9(7) yes C442 . O131 . C452 . 49.4(5) yes C512 . O131 . C452 . 58.1(7) yes O141 . O132 . C512 . 45.2(15) yes O132 . O141 . C512 . 90.5(27) yes O132 . O141 . C511 . 120.8(31) yes C512 . O141 . C511 . 42.5(10) yes O132 . O141 . C452 . 127.8(30) yes C512 . O141 . C452 . 59.0(10) yes C511 . O141 . C452 . 16.7(5) yes O131 . O142 . C511 . 44.3(7) yes O131 . O142 . C512 . 69.8(10) yes C511 . O142 . C512 . 25.6(6) yes O131 . O142 . O104 1_455 163.2(21) yes C511 . O142 . O104 1_455 152.1(18) yes C512 . O142 . O104 1_455 126.8(15) yes C521 . O151 . C522 . 23.7(5) yes C521 . O152 . C522 . 32.6(5) yes O162 . O161 . C522 . 41.5(8) yes O162 . O161 . C521 . 56.6(10) yes C522 . O161 . C521 . 17.7(4) yes O161 . O162 . C521 . 80.4(13) yes O161 . O162 . C522 . 111.3(14) yes C521 . O162 . C522 . 33.1(6) yes O161 . O162 . C471 . 138.3(15) yes C521 . O162 . C471 . 61.7(8) yes C522 . O162 . C471 . 28.7(6) yes O301 . O300 . O104 1_545 147.2(28) yes O302 . O301 . O300 . 126.9(33) yes O303 . O302 . O301 . 116.9(29) yes O308 . O307 . O306 . 148.9(43) yes O309 . O308 . O307 . 141.3(46) yes C442 . H4411 . C432 . 96.928 no C442 . H4411 . C441 . 68.366 no C432 . H4411 . C441 . 28.558 no H4621 . H4611 . C461 . 109.130 no H4621 . H4611 . C462 . 70.439 no C461 . H4611 . C462 . 38.673 no C461 . H4621 . H4611 . 48.117 no C461 . H4621 . C462 . 31.995 no H4611 . H4621 . C462 . 80.128 no C481 . H4821 . C431 . 116.588 no C481 . H4821 . C482 . 72.316 no C431 . H4821 . C482 . 44.322 no