Electronic Supplementary Material for CrystEngComm This Journal is (c) The Royal Society of Chemistry 2007 data_global # always start the CIF with a "data_global" section _journal_name_full CrystEngComm _journal_coden_cambridge 1350 #============================================================================= _audit_creation_date 'MAR 22, 2007' _audit_creation_method 'from SHELXL97 CIF and IUCr SHELXL97-template' _audit_update_record ; ? # This section is useful as a record of work and updates on the CIF. ; #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Irene M. Mavridis' _publ_contact_author_address ; Institute of Physical Chemistry NCSR Demokritos Aghia Paraskevi 15310 PO Box 60228 Athens Greece ; _publ_contact_author_phone +30-210-6503793 _publ_contact_author_fax '+30 210-6511766' _publ_contact_author_email mavridi@chem.demokritos.gr _publ_section_title ; Beta-Cyclodextrin trimers enclosing an unusual organization of guest: The inclusion complex ?-Cyclodextrin/4-pyridinealdazine ; _publ_author_address ; Institute of Physical Chemistry NCSR Demokritos Aghia Paraskevi 15310 PO Box 60228 Athens Greece, ; loop_ _publ_author_name 'S. D. Chatziefthimiou' K.Yannakopoulou I.M.Mavridis data_cd_pyridinealdazine _database_code_depnum_ccdc_archive 'CCDC 648855' _audit_creation_method SHELXL-97 _chemical_name_systematic ; cyclomaltoheptaose + N,N'-Bis-pyridin-4-ylmethylene-hydrazine inclusion complex ; _chemical_name_common ;cyclomaltoheptaose + N,N'-Bis-pyridin-4-ylmethylene-hydrazine inclusion complex ; _chemical_melting_point ? _chemical_formula_moiety ; '3(C42 H70 O35), 2(C12 H10 N4), 37 (H2 O)' ; _chemical_formula_sum 'C150 H165.28 N8 O142.05' _chemical_formula_weight 4352.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 15.067(10) _cell_length_b 15.478(7) _cell_length_c 23.36(2) _cell_angle_alpha 101.02(6) _cell_angle_beta 99.84(8) _cell_angle_gamma 105.10(4) _cell_volume 5021(6) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'diamond-shaped thin plates' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2258 _exptl_absorpt_coefficient_mu 0.131 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.80150 _diffrn_radiation_type SYNCHROTRON _diffrn_radiation_source 'SYNCHROTRON, EMBL/DESY, HAMBURG BEAMLINE X13' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type CCD _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14599 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0367 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 27.43 _reflns_number_total 14599 _reflns_number_gt 13814 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ; 'DENZO,Otwinowski Z, Minor W,Methods Enzymol 276:307,1997' ; _computing_data_reduction ; SCALEPACK,Otwinowski Z,Minor W,Methods Enzymol 276:307,1997 ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington, M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor, Acta Crystallogr., B58, 389-397,2002 graphics program "O" Jones, T. A. & Kjeldgaad, M. (1993) ; _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1198P)^2^+6.6975P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.6(9) _refine_ls_number_reflns 14599 _refine_ls_number_parameters 2791 _refine_ls_number_restraints 363 _refine_ls_R_factor_all 0.0681 _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.1804 _refine_ls_wR_factor_gt 0.1772 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11A_1 C -0.2184(5) 0.2569(5) 0.0285(3) 0.0393(17) Uani 1 1 d . B . H11A_1 H -0.2829 0.2584 0.0291 0.049 Uiso 1 1 calc R . . C21A_1 C -0.1830(5) 0.3086(6) -0.0164(3) 0.0404(17) Uani 1 1 d . . . H21A_1 H -0.1851 0.3722 -0.0048 0.051 Uiso 1 1 calc R . . C31A_1 C -0.0839(5) 0.3104(6) -0.0162(3) 0.0407(18) Uani 1 1 d . . . H31A_1 H -0.0807 0.2470 -0.0267 0.051 Uiso 1 1 calc R . . C41A_1 C -0.0242(5) 0.3588(6) 0.0454(3) 0.0383(16) Uani 1 1 d . . . H41A_1 H -0.0237 0.4234 0.0553 0.048 Uiso 1 1 calc R . . C51A_1 C -0.0605(5) 0.3105(5) 0.0911(3) 0.0375(16) Uani 1 1 d . B . H51A_1 H -0.0521 0.2490 0.0842 0.047 Uiso 1 1 calc R . . C61A_1 C -0.0117(6) 0.3636(6) 0.1544(3) 0.0460(19) Uani 1 1 d . . . H611_1 H -0.0322 0.3278 0.1822 0.057 Uiso 0.85 1 calc PR A 1 H612_1 H 0.0562 0.3768 0.1600 0.057 Uiso 0.85 1 calc PR A 1 O21A_1 O -0.2438(4) 0.2646(4) -0.0749(2) 0.0455(13) Uani 1 1 d . . . O31A_1 O -0.0492(4) 0.3593(4) -0.0578(2) 0.0451(13) Uani 1 1 d . . . O47A_1 O -0.2196(3) 0.1664(4) 0.0100(2) 0.0391(12) Uani 1 1 d . . . O51A_1 O -0.1592(4) 0.3017(4) 0.0857(2) 0.0452(13) Uani 1 1 d . . . O61A_1 O -0.0361(5) 0.4487(5) 0.1650(3) 0.0497(16) Uani 0.85 1 d P B 1 OA61_1 O -0.047(2) 0.316(2) 0.1971(14) 0.037(7) Uiso 0.15 1 d P B 2 C12A_1 C 0.1452(5) 0.4355(5) 0.0679(3) 0.0390(17) Uani 1 1 d . . . H12A_1 H 0.1212 0.4888 0.0742 0.049 Uiso 1 1 calc R . . C22A_1 C 0.2036(6) 0.4414(6) 0.0201(3) 0.0413(18) Uani 1 1 d . . . H22A_1 H 0.2579 0.4974 0.0350 0.052 Uiso 1 1 calc R . . C32A_1 C 0.2392(6) 0.3611(6) 0.0105(3) 0.0433(18) Uani 1 1 d . . . H32A_1 H 0.1853 0.3048 -0.0055 0.054 Uiso 1 1 calc R . . C42A_1 C 0.2963(5) 0.3551(6) 0.0697(3) 0.0379(17) Uani 1 1 d . . . H42A_1 H 0.3555 0.4061 0.0832 0.047 Uiso 1 1 calc R . . C52A_1 C 0.2381(5) 0.3591(6) 0.1169(3) 0.0389(17) Uani 1 1 d . . . H52A_1 H 0.1849 0.3022 0.1059 0.049 Uiso 1 1 calc R . . C62A_1 C 0.2959(5) 0.3679(6) 0.1789(3) 0.0471(19) Uani 1 1 d . . . H621_1 H 0.2552 0.3657 0.2069 0.059 Uiso 1 1 calc R . . H622_1 H 0.3209 0.3160 0.1778 0.059 Uiso 1 1 calc R . . O22A_1 O 0.1470(4) 0.4487(4) -0.0331(2) 0.0466(13) Uani 1 1 d . . . O32A_1 O 0.2976(4) 0.3680(5) -0.0316(2) 0.0543(15) Uani 1 1 d . . . O41A_1 O 0.0691(3) 0.3539(4) 0.0458(2) 0.0377(11) Uani 1 1 d . . . O52A_1 O 0.2024(3) 0.4350(4) 0.1219(2) 0.0393(12) Uani 1 1 d . . . O62A_1 O 0.3718(4) 0.4511(5) 0.1994(2) 0.0590(17) Uani 1 1 d . . . C13A_1 C 0.4097(5) 0.2711(6) 0.0768(3) 0.0432(18) Uani 1 1 d . . . H13A_1 H 0.4514 0.3350 0.0902 0.054 Uiso 1 1 calc R . . C23A_1 C 0.4365(5) 0.2196(6) 0.0231(3) 0.0401(17) Uani 1 1 d . . . H23A_1 H 0.5035 0.2236 0.0340 0.050 Uiso 1 1 calc R . . C33A_1 C 0.3781(5) 0.1208(6) 0.0048(3) 0.0370(16) Uani 1 1 d . . . H33A_1 H 0.3121 0.1168 -0.0107 0.046 Uiso 1 1 calc R . . C43A_1 C 0.3838(5) 0.0779(6) 0.0566(3) 0.0402(17) Uani 1 1 d . . . H43A_1 H 0.4482 0.0752 0.0695 0.050 Uiso 1 1 calc R . . C53A_1 C 0.3577(6) 0.1331(6) 0.1075(3) 0.0458(19) Uani 1 1 d . . . H53A_1 H 0.2924 0.1332 0.0941 0.057 Uiso 1 1 calc R . . C63A_1 C 0.3648(8) 0.0969(8) 0.1628(4) 0.066(3) Uani 1 1 d . . . H631_1 H 0.3506 0.1381 0.1944 0.083 Uiso 1 1 calc R . . H632_1 H 0.3183 0.0367 0.1542 0.083 Uiso 1 1 calc R . . O23A_1 O 0.4211(4) 0.2613(4) -0.0254(2) 0.0478(13) Uani 1 1 d . . . O33A_1 O 0.4096(4) 0.0696(4) -0.0405(2) 0.0473(13) Uani 1 1 d . . . O42A_1 O 0.3157(3) 0.2709(4) 0.0584(2) 0.0390(12) Uani 1 1 d . . . O53A_1 O 0.4188(4) 0.2276(4) 0.1234(2) 0.0471(13) Uani 1 1 d . . . O63A_1 O 0.4535(7) 0.0896(6) 0.1822(3) 0.084(2) Uani 1 1 d . . . C14A_1 C 0.3557(6) -0.0872(6) 0.0459(4) 0.049(2) Uani 1 1 d . D . H14A_1 H 0.4249 -0.0639 0.0572 0.061 Uiso 1 1 calc R . . C24A_1 C 0.3262(6) -0.1577(6) -0.0114(3) 0.049(2) Uani 1 1 d . . . H24A_1 H 0.3541 -0.2069 -0.0058 0.061 Uiso 1 1 calc R . . C34A_1 C 0.2185(6) -0.2007(6) -0.0287(3) 0.048(2) Uani 1 1 d . . . H34A_1 H 0.1883 -0.1527 -0.0334 0.059 Uiso 1 1 calc R . . C44A_1 C 0.1899(5) -0.2424(6) 0.0215(3) 0.0446(19) Uani 1 1 d . . . H44A_1 H 0.2188 -0.2915 0.0254 0.056 Uiso 1 1 calc R . . C54A_1 C 0.2230(5) -0.1674(6) 0.0797(3) 0.047(2) Uani 1 1 d . D . H54A_1 H 0.1912 -0.1204 0.0756 0.059 Uiso 1 1 calc R . . C64A_1 C 0.2031(7) -0.2024(8) 0.1326(4) 0.060(3) Uani 1 1 d . . . H641_1 H 0.2279 -0.1515 0.1681 0.075 Uiso 0.75 1 calc PR C 1 H642_1 H 0.1351 -0.2251 0.1276 0.075 Uiso 0.75 1 calc PR C 1 O24A_1 O 0.3593(4) -0.1223(4) -0.0571(2) 0.0513(14) Uani 1 1 d . . . O34A_1 O 0.1943(5) -0.2681(5) -0.0837(2) 0.0670(19) Uani 1 1 d . . . O43A_1 O 0.3195(3) -0.0127(4) 0.0386(2) 0.0411(12) Uani 1 1 d . . . O54A_1 O 0.3231(4) -0.1244(4) 0.0920(2) 0.0524(15) Uani 1 1 d . . . O64A_1 O 0.2387(7) -0.2673(7) 0.1408(4) 0.067(2) Uani 0.75 1 d P D 1 OA64_1 O 0.2322(15) -0.1297(13) 0.1841(7) 0.036(4) Uani 0.25 1 d P D 2 C15A_1 C 0.0541(5) -0.3744(5) 0.0062(3) 0.0394(17) Uani 1 1 d . . . H15A_1 H 0.1062 -0.4011 0.0124 0.049 Uiso 1 1 calc R . . C25A_1 C -0.0107(5) -0.4234(6) -0.0533(3) 0.0408(17) Uani 1 1 d . . . H25A_1 H -0.0348 -0.4891 -0.0545 0.051 Uiso 1 1 calc R . . C35A_1 C -0.0934(5) -0.3858(5) -0.0645(3) 0.0404(17) Uani 1 1 d . . . H35A_1 H -0.0700 -0.3207 -0.0648 0.050 Uiso 1 1 calc R . . C45A_1 C -0.1435(5) -0.3939(6) -0.0139(3) 0.0393(17) Uani 1 1 d . . . H45A_1 H -0.1758 -0.4588 -0.0166 0.049 Uiso 1 1 calc R . . C55A_1 C -0.0754(6) -0.3492(6) 0.0467(3) 0.0433(18) Uani 1 1 d . . . H55A_1 H -0.0527 -0.2823 0.0512 0.054 Uiso 1 1 calc R . . C65A_1 C -0.1185(6) -0.3675(7) 0.0976(3) 0.053(2) Uani 1 1 d . . . H651_1 H -0.0716 -0.3382 0.1351 0.066 Uiso 1 1 calc R . . H652_1 H -0.1702 -0.3411 0.0981 0.066 Uiso 1 1 calc R . . O25A_1 O 0.0393(4) -0.4141(4) -0.0997(2) 0.0449(13) Uani 1 1 d . . . O35A_1 O -0.1578(4) -0.4349(4) -0.1192(2) 0.0456(13) Uani 1 1 d . . . O44A_1 O 0.0911(4) -0.2792(4) 0.0079(2) 0.0420(12) Uani 1 1 d . . . O55A_1 O 0.0041(4) -0.3848(4) 0.0512(2) 0.0430(12) Uani 1 1 d . . . O65A_1 O -0.1533(4) -0.4654(5) 0.0923(3) 0.0597(17) Uani 1 1 d . . . C16A_1 C -0.3062(6) -0.3889(6) -0.0259(3) 0.0428(18) Uani 1 1 d . F . H16A_1 H -0.3145 -0.4540 -0.0264 0.053 Uiso 1 1 calc R . . C26A_1 C -0.3649(5) -0.3834(6) -0.0825(3) 0.0415(18) Uani 1 1 d . . . H26A_1 H -0.4314 -0.4132 -0.0840 0.052 Uiso 1 1 calc R . . C36A_1 C -0.3520(5) -0.2834(6) -0.0817(3) 0.0397(17) Uani 1 1 d . . . H36A_1 H -0.2861 -0.2534 -0.0817 0.050 Uiso 1 1 calc R . . C46A_1 C -0.3742(5) -0.2368(5) -0.0261(3) 0.0379(16) Uani 1 1 d . . . H46A_1 H -0.4423 -0.2594 -0.0290 0.047 Uiso 1 1 calc R . . C56A_1 C -0.3217(6) -0.2514(6) 0.0299(3) 0.0452(19) Uani 1 1 d . F . H56A_1 H -0.2543 -0.2193 0.0362 0.057 Uiso 1 1 calc R . . C66A_1 C -0.3549(8) -0.2174(8) 0.0853(4) 0.063(3) Uani 1 1 d . . . H661_1 H -0.3241 -0.2366 0.1184 0.079 Uiso 0.82 1 calc PR E 1 H662_1 H -0.3348 -0.1504 0.0955 0.079 Uiso 0.82 1 calc PR E 1 O26A_1 O -0.3420(4) -0.4286(4) -0.1338(2) 0.0472(13) Uani 1 1 d . . . O36A_1 O -0.4128(4) -0.2769(4) -0.1344(2) 0.0435(13) Uani 1 1 d . . . O45A_1 O -0.2102(4) -0.3445(4) -0.0222(2) 0.0420(12) Uani 1 1 d . . . O56A_1 O -0.3344(4) -0.3473(4) 0.0243(2) 0.0469(13) Uani 1 1 d . . . O66A_1 O -0.4473(7) -0.2471(7) 0.0797(4) 0.081(3) Uani 0.82 1 d P F 1 OA66_1 O -0.3311(17) -0.2656(17) 0.1289(11) 0.028(5) Uiso 0.18 1 d P F 2 C17A_1 C -0.4130(5) -0.0921(6) -0.0154(3) 0.0418(18) Uani 1 1 d . . . H17A_1 H -0.4743 -0.1366 -0.0183 0.052 Uiso 1 1 calc R . . C27A_1 C -0.4222(5) -0.0423(5) -0.0645(3) 0.0365(16) Uani 1 1 d . . . H27A_1 H -0.4730 -0.0142 -0.0616 0.046 Uiso 1 1 calc R . . C37A_1 C -0.3318(5) 0.0330(5) -0.0582(3) 0.0371(16) Uani 1 1 d . . . H37A_1 H -0.2813 0.0051 -0.0631 0.046 Uiso 1 1 calc R . . C47A_1 C -0.3065(5) 0.0958(5) 0.0033(3) 0.0382(17) Uani 1 1 d . . . H47A_1 H -0.3567 0.1239 0.0085 0.048 Uiso 1 1 calc R . . C57A_1 C -0.2951(6) 0.0398(6) 0.0488(3) 0.0447(19) Uani 1 1 d . . . H57A_1 H -0.2468 0.0097 0.0420 0.056 Uiso 1 1 calc R . . C67A_1 C -0.2690(9) 0.0954(7) 0.1129(4) 0.075(3) Uani 1 1 d . . . H671_1 H -0.2187 0.1524 0.1185 0.093 Uiso 1 1 calc R . . H672_1 H -0.3232 0.1104 0.1243 0.093 Uiso 1 1 calc R . . O27A_1 O -0.4468(3) -0.1067(4) -0.1208(2) 0.0406(12) Uani 1 1 d . . . O37A_1 O -0.3443(4) 0.0817(4) -0.1030(2) 0.0474(13) Uani 1 1 d . . . O46A_1 O -0.3474(3) -0.1391(4) -0.0240(2) 0.0397(12) Uani 1 1 d . . . O57A_1 O -0.3839(4) -0.0297(4) 0.0405(2) 0.0420(12) Uani 1 1 d . . . O67A_1 O -0.2378(6) 0.0366(6) 0.1477(3) 0.082(2) Uani 1 1 d . . . C11B_2 C -0.3091(5) 0.1493(5) -0.3072(3) 0.0373(16) Uani 1 1 d . . . H11B_2 H -0.3239 0.2069 -0.3091 0.047 Uiso 1 1 calc R . . C21B_2 C -0.3559(5) 0.1070(5) -0.2616(3) 0.0376(16) Uani 1 1 d . . . H21B_2 H -0.4232 0.1021 -0.2715 0.047 Uiso 1 1 calc R . . C31B_2 C -0.3474(5) 0.0137(5) -0.2632(3) 0.0379(17) Uani 1 1 d . . . H31B_2 H -0.2804 0.0182 -0.2517 0.047 Uiso 1 1 calc R . . C41B_2 C -0.3889(5) -0.0470(5) -0.3255(3) 0.0353(16) Uani 1 1 d . . . H41B_2 H -0.4555 -0.0504 -0.3381 0.044 Uiso 1 1 calc R . . C51B_2 C -0.3323(5) -0.0027(5) -0.3661(3) 0.0351(16) Uani 1 1 d . . . H51B_2 H -0.2655 0.0024 -0.3523 0.044 Uiso 1 1 calc R . . C61B_2 C -0.3667(5) -0.0536(6) -0.4312(3) 0.0391(17) Uani 1 1 d . . . H625_2 H -0.3279 -0.0215 -0.4544 0.049 Uiso 1 1 calc R . . H626_2 H -0.3602 -0.1151 -0.4360 0.049 Uiso 1 1 calc R . . O21B_2 O -0.3146(4) 0.1669(4) -0.2038(2) 0.0495(14) Uani 1 1 d . . . O31B_2 O -0.3954(3) -0.0250(4) -0.2218(2) 0.0397(12) Uani 1 1 d . . . O47B_2 O -0.2101(3) 0.1686(3) -0.2873(2) 0.0354(11) Uani 1 1 d . . . O51B_2 O -0.3421(3) 0.0875(4) -0.3639(2) 0.0399(12) Uani 1 1 d . . . O61B_2 O -0.4623(4) -0.0602(4) -0.4532(2) 0.0471(13) Uani 1 1 d . . . C12B_2 C -0.4621(5) -0.2132(5) -0.3524(3) 0.0362(16) Uani 1 1 d . . . H12B_2 H -0.5167 -0.1916 -0.3636 0.045 Uiso 1 1 calc R . . C22B_2 C -0.4794(5) -0.2690(5) -0.3073(3) 0.0364(16) Uani 1 1 d . . . H22B_2 H -0.5367 -0.3216 -0.3248 0.045 Uiso 1 1 calc R . . C32B_2 C -0.3958(5) -0.3048(5) -0.2910(3) 0.0332(15) Uani 1 1 d . . . H32B_2 H -0.3395 -0.2525 -0.2705 0.041 Uiso 1 1 calc R . . C42B_2 C -0.3779(4) -0.3580(5) -0.3477(3) 0.0343(16) Uani 1 1 d . . . H42B_2 H -0.4285 -0.4165 -0.3652 0.043 Uiso 1 1 calc R . . C52B_2 C -0.3675(5) -0.2991(5) -0.3930(3) 0.0347(15) Uani 1 1 d . . . H52B_2 H -0.3106 -0.2458 -0.3766 0.043 Uiso 1 1 calc R . . C62B_2 C -0.3603(5) -0.3530(5) -0.4531(3) 0.0380(16) Uani 1 1 d . . . H623_2 H -0.3488 -0.3114 -0.4791 0.048 Uiso 1 1 calc R . . H624_2 H -0.3068 -0.3767 -0.4467 0.048 Uiso 1 1 calc R . . O22B_2 O -0.4918(4) -0.2140(4) -0.2558(2) 0.0413(12) Uani 1 1 d . . . O32B_2 O -0.4128(3) -0.3662(4) -0.2536(2) 0.0393(12) Uani 1 1 d . . . O41B_2 O -0.3810(3) -0.1364(3) -0.32600(19) 0.0339(11) Uani 1 1 d . . . O52B_2 O -0.4480(3) -0.2673(4) -0.4042(2) 0.0377(11) Uani 1 1 d . . . O62B_2 O -0.4422(4) -0.4268(4) -0.4816(2) 0.0470(13) Uani 1 1 d . . . C13B_2 C -0.2837(5) -0.4634(5) -0.3416(3) 0.0333(15) Uani 1 1 d . . . H13B_2 H -0.3477 -0.5070 -0.3535 0.042 Uiso 1 1 calc R . . C23B_2 C -0.2318(5) -0.4778(5) -0.2854(3) 0.0367(16) Uani 1 1 d . . . H23B_2 H -0.2267 -0.5406 -0.2940 0.046 Uiso 1 1 calc R . . C33B_2 C -0.1327(5) -0.4100(5) -0.2674(3) 0.0365(16) Uani 1 1 d . . . H33B_2 H -0.1355 -0.3464 -0.2591 0.046 Uiso 1 1 calc R . . C43B_2 C -0.0856(5) -0.4277(6) -0.3185(3) 0.0373(16) Uani 1 1 d . . . H43B_2 H -0.0794 -0.4901 -0.3251 0.047 Uiso 1 1 calc R . . C53B_2 C -0.1425(4) -0.4162(6) -0.3746(3) 0.0366(17) Uani 1 1 d . . . H53B_2 H -0.1439 -0.3522 -0.3688 0.046 Uiso 1 1 calc R . . C63B_2 C -0.1050(5) -0.4424(5) -0.4292(3) 0.0369(16) Uani 1 1 d . . . H635_2 H -0.1451 -0.4363 -0.4644 0.046 Uiso 1 1 calc R . . H636_2 H -0.0417 -0.4015 -0.4240 0.046 Uiso 1 1 calc R . . O23B_2 O -0.2814(4) -0.4685(4) -0.2393(2) 0.0437(13) Uani 1 1 d . . . O33B_2 O -0.0817(4) -0.4264(4) -0.2152(2) 0.0410(12) Uani 1 1 d . . . O42B_2 O -0.2895(3) -0.3740(3) -0.3290(2) 0.0349(11) Uani 1 1 d . . . O53B_2 O -0.2375(3) -0.4779(4) -0.3882(2) 0.0368(11) Uani 1 1 d . . . O63B_2 O -0.1029(3) -0.5359(3) -0.4371(2) 0.0375(11) Uani 1 1 d . . . C14B_2 C 0.0814(5) -0.3938(5) -0.3105(3) 0.0338(15) Uani 1 1 d . . . H14B_2 H 0.0585 -0.4615 -0.3227 0.042 Uiso 1 1 calc R . . C24B_2 C 0.1547(5) -0.3635(5) -0.2513(3) 0.0377(16) Uani 1 1 d . . . H24B_2 H 0.2060 -0.3904 -0.2560 0.047 Uiso 1 1 calc R . . C34B_2 C 0.1944(5) -0.2598(5) -0.2339(3) 0.0366(16) Uani 1 1 d . . . H34B_2 H 0.1438 -0.2329 -0.2271 0.046 Uiso 1 1 calc R . . C44B_2 C 0.2345(5) -0.2266(5) -0.2839(3) 0.0342(15) Uani 1 1 d . . . H44B_2 H 0.2896 -0.2477 -0.2882 0.043 Uiso 1 1 calc R . . C54B_2 C 0.1600(5) -0.2635(5) -0.3424(3) 0.0330(15) Uani 1 1 d . . . H54B_2 H 0.1090 -0.2356 -0.3395 0.041 Uiso 1 1 calc R . . C64B_2 C 0.1983(5) -0.2456(6) -0.3964(3) 0.0416(18) Uani 1 1 d . . . H645_2 H 0.1481 -0.2742 -0.4324 0.052 Uiso 1 1 calc R . . H646_2 H 0.2184 -0.1796 -0.3929 0.052 Uiso 1 1 calc R . . O24B_2 O 0.1110(3) -0.3960(4) -0.2073(2) 0.0414(12) Uani 1 1 d . . . O34B_2 O 0.2673(4) -0.2297(4) -0.1810(2) 0.0409(12) Uani 1 1 d . . . O43B_2 O 0.0060(3) -0.3604(4) -0.3021(2) 0.0365(11) Uani 1 1 d . . . O54B_2 O 0.1222(3) -0.3610(3) -0.3548(2) 0.0363(11) Uani 1 1 d . . . O64B_2 O 0.2749(3) -0.2800(4) -0.4020(2) 0.0407(12) Uani 1 1 d . . . C15B_2 C 0.3555(5) -0.0802(5) -0.2682(3) 0.0370(16) Uani 1 1 d . H . H15B_2 H 0.3925 -0.1236 -0.2725 0.046 Uiso 1 1 calc R . . C25B_2 C 0.3962(5) -0.0116(5) -0.2088(3) 0.0368(16) Uani 1 1 d . . . H25B_2 H 0.4617 0.0209 -0.2080 0.046 Uiso 1 1 calc R . . C35B_2 C 0.3449(5) 0.0584(5) -0.2020(3) 0.0345(16) Uani 1 1 d . . . H35B_2 H 0.2788 0.0280 -0.2027 0.043 Uiso 1 1 calc R . . C45B_2 C 0.3491(5) 0.1046(5) -0.2532(3) 0.0357(16) Uani 1 1 d . . . H45B_2 H 0.4146 0.1395 -0.2506 0.045 Uiso 1 1 calc R . . C55B_2 C 0.3101(5) 0.0329(5) -0.3124(3) 0.0371(16) Uani 1 1 d . H . H55B_2 H 0.2425 0.0033 -0.3167 0.046 Uiso 1 1 calc R . . C65B_2 C 0.3236(6) 0.0746(6) -0.3649(3) 0.048(2) Uani 1 1 d . . . H655_2 H 0.3058 0.1310 -0.3602 0.060 Uiso 0.72 1 calc PR G 1 H656_2 H 0.3894 0.0895 -0.3670 0.060 Uiso 0.72 1 calc PR G 1 O25B_2 O 0.3983(3) -0.0575(4) -0.1615(2) 0.0394(12) Uani 1 1 d . . . O35B_2 O 0.3881(4) 0.1260(4) -0.1461(2) 0.0402(12) Uani 1 1 d . . . O44B_2 O 0.2619(3) -0.1289(3) -0.2690(2) 0.0337(10) Uani 1 1 d . . . O55B_2 O 0.3577(4) -0.0355(3) -0.3152(2) 0.0378(12) Uani 1 1 d . . . O65B_2 O 0.2641(8) 0.0072(7) -0.4200(3) 0.064(2) Uani 0.72 1 d P H 1 OB65_2 O 0.4298(13) 0.1161(14) -0.3572(7) 0.046(5) Uani 0.28 1 d P H 2 C16B_2 C 0.3332(5) 0.2569(5) -0.2515(3) 0.0344(15) Uani 1 1 d . . . H16B_2 H 0.3995 0.2669 -0.2532 0.043 Uiso 1 1 calc R . . C26B_2 C 0.3278(5) 0.3230(5) -0.1956(3) 0.0367(16) Uani 1 1 d . . . H26B_2 H 0.3597 0.3863 -0.1968 0.046 Uiso 1 1 calc R . . C36B_2 C 0.2277(5) 0.3152(5) -0.1940(3) 0.0358(16) Uani 1 1 d . . . H36B_2 H 0.1971 0.2534 -0.1896 0.045 Uiso 1 1 calc R . . C46B_2 C 0.1767(5) 0.3271(5) -0.2506(3) 0.0335(15) Uani 1 1 d . . . H46B_2 H 0.2020 0.3910 -0.2531 0.042 Uiso 1 1 calc R . . C56B_2 C 0.1877(5) 0.2614(5) -0.3050(3) 0.0338(15) Uani 1 1 d . . . H56B_2 H 0.1573 0.1976 -0.3041 0.042 Uiso 1 1 calc R . . C66B_2 C 0.1436(5) 0.2781(6) -0.3626(3) 0.0407(17) Uani 1 1 d . . . H665_2 H 0.0776 0.2726 -0.3640 0.051 Uiso 1 1 calc R . . H666_2 H 0.1750 0.3404 -0.3644 0.051 Uiso 1 1 calc R . . O26B_2 O 0.3754(3) 0.3048(4) -0.1433(2) 0.0396(12) Uani 1 1 d . . . O36B_2 O 0.2210(4) 0.3817(4) -0.1452(2) 0.0416(12) Uani 1 1 d . . . O45B_2 O 0.2941(3) 0.1658(3) -0.24707(19) 0.0327(10) Uani 1 1 d . . . O56B_2 O 0.2838(3) 0.2736(3) -0.30324(19) 0.0351(11) Uani 1 1 d . . . O66B_2 O 0.1502(4) 0.2148(4) -0.4126(2) 0.0495(14) Uani 1 1 d . . . C17B_2 C 0.0355(5) 0.3761(5) -0.2571(3) 0.0329(15) Uani 1 1 d . . . H17B_2 H 0.0834 0.4355 -0.2517 0.041 Uiso 1 1 calc R . . C27B_2 C -0.0194(5) 0.3833(5) -0.2096(3) 0.0334(15) Uani 1 1 d . . . H27B_2 H -0.0537 0.4280 -0.2151 0.042 Uiso 1 1 calc R . . C37B_2 C -0.0902(5) 0.2913(5) -0.2172(3) 0.0372(16) Uani 1 1 d . . . H37B_2 H -0.0572 0.2455 -0.2119 0.047 Uiso 1 1 calc R . . C47B_2 C -0.1532(5) 0.2623(5) -0.2790(3) 0.0334(15) Uani 1 1 d . . . H47B_2 H -0.1938 0.3022 -0.2825 0.042 Uiso 1 1 calc R . . C57B_2 C -0.0980(5) 0.2641(5) -0.3269(3) 0.0340(15) Uani 1 1 d . . . H57B_2 H -0.0684 0.2146 -0.3288 0.043 Uiso 1 1 calc R . . C67B_2 C -0.1584(5) 0.2537(6) -0.3881(3) 0.0416(18) Uani 1 1 d . . . H615_2 H -0.1193 0.2564 -0.4170 0.052 Uiso 1 1 calc R . . H616_2 H -0.2064 0.1939 -0.4004 0.052 Uiso 1 1 calc R . . O27B_2 O 0.0425(3) 0.4155(4) -0.1514(2) 0.0391(12) Uani 1 1 d . . . O37B_2 O -0.1460(3) 0.2983(4) -0.1738(2) 0.0417(12) Uani 1 1 d . . . O46B_2 O 0.0800(3) 0.3088(3) -0.24946(19) 0.0324(10) Uani 1 1 d . . . O57B_2 O -0.0257(3) 0.3519(3) -0.31426(19) 0.0340(11) Uani 1 1 d . . . O67B_2 O -0.2029(3) 0.3243(4) -0.3875(2) 0.0407(12) Uani 1 1 d . . . C11C_3 C -0.1477(5) 0.3039(5) 0.3962(3) 0.0382(17) Uani 1 1 d . . . H11C_3 H -0.2099 0.3108 0.3983 0.048 Uiso 1 1 calc R . . C21C_3 C -0.1082(5) 0.3559(6) 0.3529(3) 0.0397(17) Uani 1 1 d . . . H21C_3 H -0.1066 0.4205 0.3654 0.050 Uiso 1 1 calc R . . C31C_3 C -0.0116(5) 0.3524(5) 0.3520(3) 0.0371(16) Uani 1 1 d . . . H31C_3 H -0.0135 0.2881 0.3373 0.046 Uiso 1 1 calc R . . C41C_3 C 0.0507(4) 0.3905(5) 0.4151(3) 0.0339(15) Uani 1 1 d . . . H41C_3 H 0.0563 0.4557 0.4301 0.042 Uiso 1 1 calc R . . C51C_3 C 0.0070(4) 0.3327(5) 0.4553(3) 0.0358(16) Uani 1 1 d . . . H51C_3 H 0.0049 0.2683 0.4407 0.045 Uiso 1 1 calc R . . C61C_3 C 0.0585(5) 0.3674(5) 0.5199(3) 0.0414(18) Uani 1 1 d . . . H613_3 H 0.0263 0.3296 0.5433 0.052 Uiso 1 1 calc R . . H614_3 H 0.1221 0.3625 0.5242 0.052 Uiso 1 1 calc R . . O21C_3 O -0.1714(4) 0.3147(4) 0.2955(2) 0.0506(14) Uani 1 1 d . . . O31C_3 O 0.0258(4) 0.4053(4) 0.3133(2) 0.0458(13) Uani 1 1 d . . . O47C_3 O -0.1568(3) 0.2084(4) 0.3748(2) 0.0391(12) Uani 1 1 d . . . O51C_3 O -0.0874(3) 0.3377(4) 0.4529(2) 0.0388(12) Uani 1 1 d . . . O61C_3 O 0.0627(4) 0.4616(4) 0.5419(2) 0.0443(12) Uani 1 1 d . . . C12C_3 C 0.2218(5) 0.4563(5) 0.4391(3) 0.0378(17) Uani 1 1 d . . . H12C_3 H 0.2030 0.5116 0.4516 0.047 Uiso 1 1 calc R . . C22C_3 C 0.2793(5) 0.4685(5) 0.3935(3) 0.0359(16) Uani 1 1 d . . . H22C_3 H 0.3358 0.5220 0.4108 0.045 Uiso 1 1 calc R . . C32C_3 C 0.3081(4) 0.3849(5) 0.3750(3) 0.0336(16) Uani 1 1 d . . . H32C_3 H 0.2513 0.3337 0.3535 0.042 Uiso 1 1 calc R . . C42C_3 C 0.3566(5) 0.3582(5) 0.4273(3) 0.0343(16) Uani 1 1 d . . . H42C_3 H 0.4199 0.4023 0.4438 0.043 Uiso 1 1 calc R . . C52C_3 C 0.3016(5) 0.3565(5) 0.4768(3) 0.0377(17) Uani 1 1 d . . . H52C_3 H 0.2449 0.3026 0.4642 0.047 Uiso 1 1 calc R . . C62C_3 C 0.3638(6) 0.3537(7) 0.5344(3) 0.0461(19) Uani 1 1 d . . . H123_3 H 0.3885 0.3018 0.5269 0.058 Uiso 1 1 calc R . . H124_3 H 0.4168 0.4099 0.5486 0.058 Uiso 1 1 calc R . . O22C_3 O 0.2226(3) 0.4856(4) 0.3443(2) 0.0398(12) Uani 1 1 d . . . O32C_3 O 0.3703(3) 0.3996(4) 0.3353(2) 0.0392(12) Uani 1 1 d . . . O41C_3 O 0.1409(3) 0.3790(4) 0.4124(2) 0.0375(11) Uani 1 1 d . . . O52C_3 O 0.2757(3) 0.4391(4) 0.4893(2) 0.0390(12) Uani 1 1 d . . . O62C_3 O 0.3111(4) 0.3452(5) 0.5783(3) 0.0593(16) Uani 1 1 d . . . C13C_3 C 0.4555(5) 0.2615(5) 0.4128(3) 0.0345(15) Uani 1 1 d . . . H13C_3 H 0.5011 0.3235 0.4241 0.043 Uiso 1 1 calc R . . C23C_3 C 0.4680(5) 0.2068(5) 0.3533(3) 0.0372(16) Uani 1 1 d . . . H23C_3 H 0.5347 0.2104 0.3573 0.047 Uiso 1 1 calc R . . C33C_3 C 0.4101(5) 0.1082(5) 0.3384(3) 0.0354(15) Uani 1 1 d . . . H33C_3 H 0.3431 0.1038 0.3274 0.044 Uiso 1 1 calc R . . C43C_3 C 0.4270(5) 0.0674(5) 0.3908(3) 0.0333(15) Uani 1 1 d . . . H43C_3 H 0.4921 0.0645 0.3985 0.042 Uiso 1 1 calc R . . C53C_3 C 0.4117(5) 0.1231(5) 0.4461(3) 0.0355(16) Uani 1 1 d . . . H53C_3 H 0.3461 0.1244 0.4390 0.044 Uiso 1 1 calc R . . C63C_3 C 0.4343(5) 0.0911(6) 0.5013(3) 0.0412(17) Uani 1 1 d . . . H133_3 H 0.4193 0.1285 0.5344 0.052 Uiso 1 1 calc R . . H134_3 H 0.3964 0.0275 0.4952 0.052 Uiso 1 1 calc R . . O23C_3 O 0.4406(4) 0.2491(4) 0.3069(2) 0.0467(13) Uani 1 1 d . . . O33C_3 O 0.4351(4) 0.0596(4) 0.2889(2) 0.0437(12) Uani 1 1 d . . . O42C_3 O 0.3647(3) 0.2693(4) 0.4052(2) 0.0378(12) Uani 1 1 d . . . O53C_3 O 0.4741(3) 0.2155(3) 0.45817(19) 0.0333(11) Uani 1 1 d . . . O63C_3 O 0.5314(3) 0.0978(4) 0.5156(2) 0.0411(12) Uani 1 1 d . . . C14C_3 C 0.4002(5) -0.0972(5) 0.3827(3) 0.0378(17) Uani 1 1 d . . . H14C_3 H 0.4694 -0.0738 0.3930 0.047 Uiso 1 1 calc R . . C24C_3 C 0.3684(5) -0.1698(5) 0.3249(3) 0.0398(17) Uani 1 1 d . . . H24C_3 H 0.3998 -0.2171 0.3286 0.050 Uiso 1 1 calc R . . C34C_3 C 0.2638(5) -0.2143(5) 0.3104(3) 0.0387(17) Uani 1 1 d . . . H34C_3 H 0.2327 -0.1690 0.3005 0.048 Uiso 1 1 calc R . . C44C_3 C 0.2315(5) -0.2454(6) 0.3636(3) 0.0379(16) Uani 1 1 d . . . H44C_3 H 0.2527 -0.2982 0.3701 0.047 Uiso 1 1 calc R . . C54C_3 C 0.2691(5) -0.1672(5) 0.4188(3) 0.0381(17) Uani 1 1 d . . . H54C_3 H 0.2415 -0.1178 0.4132 0.048 Uiso 1 1 calc R . . C64C_3 C 0.2493(5) -0.1956(5) 0.4751(3) 0.0409(18) Uani 1 1 d . . . H643_3 H 0.2786 -0.1435 0.5096 0.051 Uiso 1 1 calc R . . H644_3 H 0.1816 -0.2144 0.4721 0.051 Uiso 1 1 calc R . . O24C_3 O 0.3959(4) -0.1280(4) 0.2785(2) 0.0477(13) Uani 1 1 d . . . O34C_3 O 0.2376(3) -0.2903(4) 0.2595(2) 0.0413(12) Uani 1 1 d . . . O43C_3 O 0.3632(3) -0.0240(3) 0.3741(2) 0.0354(11) Uani 1 1 d . . . O54C_3 O 0.3700(3) -0.1322(4) 0.4292(2) 0.0389(12) Uani 1 1 d . . . O64C_3 O 0.2852(4) -0.2697(4) 0.4829(2) 0.0420(12) Uani 1 1 d . . . C15C_3 C 0.0832(5) -0.3642(5) 0.3471(3) 0.0372(16) Uani 1 1 d . . . H15C_3 H 0.1284 -0.3995 0.3491 0.046 Uiso 1 1 calc R . . C25C_3 C 0.0096(5) -0.4048(5) 0.2885(3) 0.0402(17) Uani 1 1 d . . . H25C_3 H -0.0194 -0.4707 0.2848 0.050 Uiso 1 1 calc R . . C35C_3 C -0.0664(5) -0.3576(6) 0.2859(3) 0.0394(17) Uani 1 1 d . . . H35C_3 H -0.0385 -0.2933 0.2850 0.049 Uiso 1 1 calc R . . C45C_3 C -0.1069(5) -0.3587(5) 0.3401(3) 0.0380(16) Uani 1 1 d . . . H45C_3 H -0.1418 -0.4222 0.3390 0.048 Uiso 1 1 calc R . . C55C_3 C -0.0281(5) -0.3179(6) 0.3973(3) 0.0397(17) Uani 1 1 d . . . H55C_3 H 0.0026 -0.2524 0.4004 0.050 Uiso 1 1 calc R . . C65C_3 C -0.0655(6) -0.3283(6) 0.4524(3) 0.0477(19) Uani 1 1 d . . . H653_3 H -0.1251 -0.3145 0.4484 0.060 Uiso 1 1 calc R . . H654_3 H -0.0775 -0.3920 0.4550 0.060 Uiso 1 1 calc R . . O25C_3 O 0.0559(4) -0.3944(4) 0.2408(2) 0.0484(13) Uani 1 1 d . . . O35C_3 O -0.1388(4) -0.4029(4) 0.2326(2) 0.0468(13) Uani 1 1 d . . . O44C_3 O 0.1314(3) -0.2710(4) 0.3487(2) 0.0406(12) Uani 1 1 d . . . O55C_3 O 0.0398(3) -0.3675(4) 0.3956(2) 0.0429(12) Uani 1 1 d . . . O65C_3 O -0.0027(4) -0.2703(5) 0.5054(2) 0.0596(16) Uani 1 1 d . . . C16C_3 C -0.2598(5) -0.3402(6) 0.3462(3) 0.0426(18) Uani 1 1 d . . . H16C_3 H -0.2688 -0.4033 0.3509 0.053 Uiso 1 1 calc R . . C26C_3 C -0.3307(5) -0.3418(6) 0.2915(3) 0.0407(17) Uani 1 1 d . . . H26C_3 H -0.3950 -0.3670 0.2963 0.051 Uiso 1 1 calc R . . C36C_3 C -0.3157(6) -0.2453(6) 0.2850(3) 0.0452(19) Uani 1 1 d . . . H36C_3 H -0.2536 -0.2224 0.2764 0.057 Uiso 1 1 calc R . . C46C_3 C -0.3205(5) -0.1825(6) 0.3426(3) 0.0414(17) Uani 1 1 d . . . H46C_3 H -0.3856 -0.1982 0.3476 0.052 Uiso 1 1 calc R . . C56C_3 C -0.2558(6) -0.1913(6) 0.3962(3) 0.0457(19) Uani 1 1 d . . . H56C_3 H -0.1900 -0.1650 0.3945 0.057 Uiso 1 1 calc R . . C66C_3 C -0.2727(6) -0.1413(7) 0.4529(3) 0.053(2) Uani 1 1 d . . . H663_3 H -0.2760 -0.0807 0.4494 0.067 Uiso 1 1 calc R . . H664_3 H -0.3327 -0.1753 0.4591 0.067 Uiso 1 1 calc R . . O26C_3 O -0.3176(4) -0.3967(4) 0.2393(2) 0.0443(12) Uani 1 1 d . . . O36C_3 O -0.3877(5) -0.2452(5) 0.2366(2) 0.0619(17) Uani 1 1 d . . . O45C_3 O -0.1687(3) -0.3045(4) 0.3383(2) 0.0396(12) Uani 1 1 d . . . O56C_3 O -0.2721(4) -0.2844(4) 0.3982(2) 0.0427(12) Uani 1 1 d . . . O66C_3 O -0.1985(5) -0.1314(5) 0.5034(3) 0.0675(18) Uani 1 1 d . . . C17C_3 C -0.3596(5) -0.0437(6) 0.3309(3) 0.0442(18) Uani 1 1 d . . . H17C_3 H -0.4224 -0.0895 0.3198 0.055 Uiso 1 1 calc R . . C27C_3 C -0.3496(6) 0.0050(7) 0.2817(4) 0.051(2) Uani 1 1 d . . . H27C_3 H -0.4026 0.0301 0.2742 0.064 Uiso 1 1 calc R . . C37C_3 C -0.2591(5) 0.0825(6) 0.2991(3) 0.0423(18) Uani 1 1 d . . . H37C_3 H -0.2064 0.0562 0.3017 0.053 Uiso 1 1 calc R . . C47C_3 C -0.2494(5) 0.1443(5) 0.3593(3) 0.0345(15) Uani 1 1 d . . . H47C_3 H -0.2966 0.1775 0.3565 0.043 Uiso 1 1 calc R . . C57C_3 C -0.2617(5) 0.0892(5) 0.4059(3) 0.0390(17) Uani 1 1 d . . . H57C_3 H -0.2110 0.0606 0.4109 0.049 Uiso 1 1 calc R . . C67C_3 C -0.2609(5) 0.1464(6) 0.4653(3) 0.0391(17) Uani 1 1 d . . . H673_3 H -0.2710 0.1071 0.4928 0.049 Uiso 1 1 calc R . . H674_3 H -0.1993 0.1922 0.4815 0.049 Uiso 1 1 calc R . . O27C_3 O -0.3522(4) -0.0598(5) 0.2280(3) 0.0640(18) Uani 1 1 d . . . O37C_3 O -0.2556(4) 0.1315(4) 0.2548(2) 0.0523(14) Uani 1 1 d . . . O46C_3 O -0.2914(3) -0.0902(4) 0.3366(2) 0.0438(12) Uani 1 1 d . . . O57C_3 O -0.3516(3) 0.0176(4) 0.3851(2) 0.0430(13) Uani 1 1 d . . . O67C_3 O -0.3313(4) 0.1919(4) 0.4613(2) 0.0433(12) Uani 1 1 d . . . O1_4 O -0.2760(4) 0.3780(4) 0.4830(2) 0.0470(13) Uani 1 1 d . . . O2_4 O 0.5476(4) 0.5280(4) 0.3959(2) 0.0442(12) Uani 1 1 d . . . O3_4 O 0.3316(4) 0.5797(4) 0.2818(2) 0.0438(13) Uani 1 1 d . . . O4_4 O 0.2515(4) 0.5369(4) 0.5983(2) 0.0422(13) Uani 0.96 1 d P . . O5_4 O 0.4633(4) 0.4436(5) 0.6892(3) 0.0568(16) Uani 0.96 1 d P . . O6_4 O 0.6055(4) 0.2770(4) 0.5953(2) 0.0438(13) Uani 0.92 1 d P . . O7_4 O 0.4702(4) -0.2450(4) 0.4844(2) 0.0441(12) Uani 1 1 d . . . O8_4 O 0.5824(4) 0.4130(5) 0.5317(3) 0.0466(15) Uani 0.86 1 d P . . O9A_4 O 0.5584(6) 0.4001(6) -0.1342(3) 0.0604(19) Uiso 0.83 1 d P I 1 O9B_4 O 0.573(3) 0.389(3) -0.1924(17) 0.061(9) Uiso 0.17 1 d P J 2 O10_4 O 0.3162(4) 0.5133(4) 0.7104(2) 0.0479(13) Uani 1.00 1 d P . . O11_4 O 0.4872(4) 0.6766(4) 0.3724(2) 0.0437(13) Uani 0.96 1 d P . . O12_4 O 0.6949(4) 0.4543(5) 0.3875(3) 0.0586(16) Uani 0.98 1 d P . . O13_4 O -0.1886(4) 0.4112(5) 0.2130(2) 0.0509(15) Uani 0.95 1 d P . . O14_4 O 0.5362(4) 0.3006(5) 0.6973(3) 0.0558(17) Uani 0.89 1 d P . . O15_4 O 0.5494(4) 0.4367(5) 0.2094(3) 0.0607(17) Uani 0.98 1 d P . . O16_4 O -0.1395(5) 0.0419(5) -0.4313(3) 0.0625(17) Uani 0.96 1 d P . . O17_4 O 0.6942(5) 0.3716(5) 0.7950(3) 0.0594(18) Uani 0.87 1 d P . . O18_4 O 0.6030(6) 0.3329(6) 0.2831(3) 0.090(3) Uani 1 1 d . . . O19_4 O -0.1311(6) -0.2357(5) -0.4301(3) 0.075(2) Uani 1 1 d . . . O20_4 O -0.0290(8) 0.0351(6) -0.3254(4) 0.101(3) Uani 1 1 d . . . O21_4 O 0.6459(5) 0.3140(7) 0.1337(4) 0.097(3) Uani 1 1 d . . . O22A_4 O -0.0309(7) 0.1424(7) 0.5099(4) 0.056(2) Uani 0.70 1 d P K 1 O22B_4 O -0.005(3) 0.101(3) 0.4978(17) 0.101(11) Uiso 0.30 1 d P L 2 O23A_4 O -0.6016(6) -0.3180(7) -0.2018(4) 0.056(2) Uani 0.72 1 d P M 1 O23B_4 O -0.6130(13) -0.3505(13) -0.1811(9) 0.033(4) Uiso 0.28 1 d P N 2 O24_4 O 0.0978(6) 0.0302(6) -0.3984(4) 0.069(2) Uani 0.87 1 d P . . O25_4 O 0.5971(7) 0.3506(7) -0.0311(4) 0.094(3) Uani 0.94 1 d P . . O26_4 O 0.5695(5) 0.2265(5) -0.1482(4) 0.065(2) Uani 0.85 1 d P . . O27A_4 O 0.0029(8) -0.0994(7) 0.4950(4) 0.086(3) Uani 0.85 1 d P O 1 O27B_4 O 0.018(3) -0.068(3) 0.446(2) 0.065(11) Uiso 0.15 1 d P P 2 O28A_4 O 0.6575(9) 0.4695(12) 0.0850(6) 0.074(4) Uani 0.62 1 d P Q 1 O28B_4 O 0.6679(18) 0.4285(17) 0.0753(11) 0.068(8) Uiso 0.38 1 d P R 2 O29_4 O -0.1319(7) -0.1365(7) -0.3217(4) 0.107(3) Uani 1 1 d . . . O30A_4 O 0.2516(9) 0.5673(8) -0.1348(5) 0.093(3) Uani 0.78 1 d P S 1 O30B_4 O 0.257(3) 0.575(3) -0.0831(17) 0.044(8) Uiso 0.14 1 d P T 2 O31_4 O 0.6104(7) 0.2025(8) 0.2027(4) 0.064(3) Uani 0.64 1 d P . . O32_4 O -0.4621(10) -0.0503(16) 0.1432(6) 0.151(8) Uani 0.76 1 d P . . O33_4 O 0.1335(14) 0.1379(10) 0.4219(6) 0.147(7) Uani 0.80 1 d P . . O34A_4 O -0.5489(12) -0.4760(19) -0.0221(8) 0.150(11) Uani 0.60 1 d P U 1 O34B_4 O -0.574(3) -0.402(4) -0.007(2) 0.072(12) Uiso 0.17 1 d P V 2 O35_4 O 0.0903(17) -0.0348(12) 0.4150(7) 0.158(8) Uani 0.75 1 d P . . O36A_4 O -0.0212(18) 0.0812(19) 0.3992(8) 0.116(8) Uani 0.45 1 d P W 1 O36B_4 O -0.036(2) -0.001(3) 0.4149(15) 0.053(8) Uiso 0.18 1 d P X 2 O37A_4 O 0.4416(15) 0.811(2) 0.1712(6) 0.191(12) Uani 0.70 1 d P Y 1 O37B_4 O 0.4368(17) 0.7391(17) 0.2143(11) 0.066(6) Uiso 0.30 1 d P Z 2 O38A_4 O 0.5599(12) 0.5891(17) 0.1232(9) 0.116(8) Uani 0.51 1 d P A 1 O38B_4 O 0.5441(18) 0.5336(17) 0.0813(11) 0.102(7) Uiso 0.46 1 d P B 2 O39A_4 O 0.4594(13) 0.6012(15) 0.1616(9) 0.086(6) Uani 0.41 1 d P C 1 O39B_4 O 0.367(2) 0.6036(15) 0.1284(9) 0.091(9) Uani 0.34 1 d P D 2 O39C_4 O 0.370(2) 0.674(2) 0.0963(15) 0.049(8) Uiso 0.16 1 d P E 3 O40_4 O -0.622(2) -0.357(2) -0.019(2) 0.139(17) Uani 0.30 1 d P . . O41A_4 O 0.225(2) 0.120(3) 0.5023(16) 0.143(16) Uani 0.35 1 d P F 1 O41B_4 O 0.204(2) 0.018(2) 0.4706(15) 0.043(8) Uiso 0.16 1 d P G 2 O42_4 O -0.271(3) -0.607(3) -0.1116(16) 0.046(8) Uiso 0.15 1 d P . . C1A_5 C 0.0580(12) 0.1039(10) -0.0811(5) 0.076(4) Uiso 0.75 1 d PD H 1 C2A_5 C -0.0340(10) 0.0987(9) -0.1082(6) 0.066(4) Uiso 0.75 1 d PD H 1 H2A_5 H -0.0792 0.0997 -0.0857 0.083 Uiso 0.75 1 calc PR H 1 C3A_5 C -0.0563(10) 0.0921(12) -0.1690(7) 0.078(6) Uiso 0.75 1 d PD H 1 H3A_5 H -0.1175 0.0890 -0.1870 0.097 Uiso 0.75 1 calc PR H 1 C4A_5 C 0.0919(10) 0.0935(11) -0.1764(7) 0.077(4) Uiso 0.75 1 d PD H 1 H4A_5 H 0.1346 0.0891 -0.2003 0.096 Uiso 0.75 1 calc PR H 1 C5A_5 C 0.1229(9) 0.1032(11) -0.1163(8) 0.077(4) Uiso 0.75 1 d PD H 1 H5A_5 H 0.1855 0.1091 -0.0997 0.097 Uiso 0.75 1 calc PR H 1 C6A_5 C 0.0907(10) 0.1167(11) -0.0164(5) 0.076(4) Uiso 0.75 1 d PD H 1 H6A_5 H 0.1544 0.1286 0.0007 0.095 Uiso 0.75 1 calc PR H 1 C7A_5 C 0.0179(11) 0.1152(13) 0.1099(6) 0.088(5) Uiso 0.75 1 d PD H 1 H7A_5 H -0.0467 0.0978 0.0931 0.110 Uiso 0.75 1 calc PR H 1 C8A_5 C 0.0523(9) 0.1316(9) 0.1752(4) 0.061(4) Uiso 0.75 1 d PD H 1 C9A_5 C -0.0101(9) 0.1246(9) 0.2118(6) 0.072(4) Uiso 0.75 1 d PD H 1 H9A_5 H -0.0743 0.1111 0.1952 0.090 Uiso 0.75 1 calc PR H 1 C10A_5 C 0.0210(9) 0.1373(9) 0.2727(6) 0.069(4) Uiso 0.75 1 d PD H 1 H10A_5 H -0.0226 0.1327 0.2966 0.087 Uiso 0.75 1 calc PR H 1 C11A_5 C 0.1745(9) 0.1657(11) 0.2630(6) 0.076(4) Uiso 0.75 1 d PD H 1 H11A_5 H 0.2385 0.1806 0.2806 0.094 Uiso 0.75 1 calc PR H 1 C12A_5 C 0.1467(9) 0.1543(11) 0.2019(6) 0.079(4) Uiso 0.75 1 d PD H 1 H12A_5 H 0.1915 0.1620 0.1790 0.099 Uiso 0.75 1 calc PR H 1 N1A_5 N 0.0056(11) 0.0900(10) -0.2031(5) 0.076(4) Uiso 0.75 1 d PD H 1 N2A_5 N 0.0310(10) 0.1114(10) 0.0159(5) 0.071(3) Uiso 0.75 1 d PD H 1 N3A_5 N 0.0762(9) 0.1248(9) 0.0768(5) 0.073(3) Uiso 0.75 1 d PD H 1 N4A_5 N 0.1124(9) 0.1561(11) 0.2979(5) 0.078(4) Uiso 0.75 1 d PD H 1 C1B_5 C 0.0135(16) 0.1074(14) -0.0755(6) 0.019(5) Uiso 0.25 1 d PD I 2 C2B_5 C 0.0995(14) 0.1068(14) -0.0886(9) 0.028(5) Uiso 0.25 1 d PD I 2 H2B_5 H 0.1505 0.1122 -0.0580 0.035 Uiso 0.25 1 calc PR I 2 C3B_5 C 0.1105(14) 0.0981(17) -0.1471(12) 0.040(7) Uiso 0.25 1 d PD I 2 H3B_5 H 0.1691 0.0980 -0.1546 0.050 Uiso 0.25 1 calc PR I 2 C4B_5 C -0.0438(15) 0.0890(19) -0.1809(9) 0.027(7) Uiso 0.25 1 d PD I 2 H4B_5 H -0.0938 0.0820 -0.2127 0.033 Uiso 0.25 1 calc PR I 2 C5B_5 C -0.0605(14) 0.098(2) -0.1237(11) 0.045(9) Uiso 0.25 1 d PD I 2 H5B_5 H -0.1198 0.0984 -0.1176 0.056 Uiso 0.25 1 calc PR I 2 C6B_5 C -0.0026(15) 0.1076(18) -0.0157(7) 0.029(5) Uiso 0.25 1 d PD I 2 H6B_5 H -0.0629 0.1011 -0.0092 0.037 Uiso 0.25 1 calc PR I 2 C7B_5 C 0.0991(15) 0.1242(19) 0.1254(7) 0.032(6) Uiso 0.25 1 d PD I 2 H7B_5 H 0.1562 0.1174 0.1185 0.041 Uiso 0.25 1 calc PR I 2 C8B_5 C 0.0827(14) 0.1323(16) 0.1860(7) 0.027(6) Uiso 0.25 1 d PD I 2 C9B_5 C 0.1511(13) 0.1320(17) 0.2342(9) 0.046(7) Uiso 0.25 1 d PD I 2 H9B_5 H 0.2095 0.1270 0.2288 0.058 Uiso 0.25 1 calc PR I 2 C10B_5 C 0.1306(13) 0.139(2) 0.2905(9) 0.043(9) Uiso 0.25 1 d PD I 2 H10B_5 H 0.1766 0.1394 0.3226 0.054 Uiso 0.25 1 calc PR I 2 C11B_5 C -0.0162(13) 0.1479(18) 0.2532(8) 0.033(6) Uiso 0.25 1 d PD I 2 H11B_5 H -0.0730 0.1557 0.2599 0.041 Uiso 0.25 1 calc PR I 2 C12B_5 C -0.0038(12) 0.1394(16) 0.1955(7) 0.019(5) Uiso 0.25 1 d PD I 2 H12B_5 H -0.0516 0.1385 0.1642 0.024 Uiso 0.25 1 calc PR I 2 N1B_5 N 0.0394(18) 0.0897(18) -0.1930(8) 0.038(6) Uiso 0.25 1 d PD I 2 N2B_5 N 0.0662(15) 0.1166(18) 0.0277(7) 0.031(6) Uiso 0.25 1 d PD I 2 N3B_5 N 0.0363(15) 0.1264(16) 0.0818(6) 0.028(5) Uiso 0.25 1 d PD I 2 N4B_5 N 0.0476(13) 0.1459(13) 0.3004(7) 0.021(4) Uiso 0.25 1 d PD I 2 C1A_6 C -0.0764(8) -0.1331(9) -0.0791(4) 0.050(3) Uiso 0.75 1 d PD J 1 C2A_6 C -0.1605(8) -0.1166(7) -0.1004(6) 0.054(3) Uiso 0.75 1 d PD J 1 H2A_6 H -0.1974 -0.1012 -0.0743 0.067 Uiso 0.75 1 calc PR J 1 C3A_6 C -0.1890(8) -0.1235(8) -0.1617(6) 0.060(3) Uiso 0.75 1 d PD J 1 H3A_6 H -0.2451 -0.1120 -0.1761 0.075 Uiso 0.75 1 calc PR J 1 C4A_6 C -0.0559(9) -0.1602(10) -0.1787(6) 0.063(3) Uiso 0.75 1 d PD J 1 H4A_6 H -0.0186 -0.1729 -0.2051 0.079 Uiso 0.75 1 calc PR J 1 C5A_6 C -0.0245(9) -0.1569(11) -0.1198(7) 0.070(4) Uiso 0.75 1 d PD J 1 H5A_6 H 0.0312 -0.1705 -0.1070 0.088 Uiso 0.75 1 calc PR J 1 C6A_6 C -0.0437(9) -0.1284(9) -0.0161(4) 0.059(3) Uiso 0.75 1 d PD J 1 H6A_6 H 0.0122 -0.1417 -0.0036 0.074 Uiso 0.75 1 calc PR J 1 C7A_6 C -0.0932(8) -0.0936(9) 0.1183(4) 0.058(3) Uiso 0.75 1 d PD J 1 H7A_6 H -0.1488 -0.0796 0.1066 0.072 Uiso 0.75 1 calc PR J 1 C8A_6 C -0.0631(11) -0.0980(10) 0.1798(4) 0.063(4) Uiso 0.75 1 d PD J 1 C9A_6 C -0.1192(8) -0.0898(8) 0.2207(7) 0.061(3) Uiso 0.75 1 d PD J 1 H9A_6 H -0.1793 -0.0847 0.2085 0.076 Uiso 0.75 1 calc PR J 1 C10A_6 C -0.0853(10) -0.0894(9) 0.2799(6) 0.064(3) Uiso 0.75 1 d PD J 1 H10A_6 H -0.1234 -0.0831 0.3069 0.079 Uiso 0.75 1 calc PR J 1 C11A_6 C 0.0527(11) -0.1060(15) 0.2606(8) 0.113(7) Uiso 0.75 1 d PD J 1 H11A_6 H 0.1120 -0.1117 0.2745 0.142 Uiso 0.75 1 calc PR J 1 C12A_6 C 0.0255(11) -0.1068(13) 0.2005(8) 0.088(5) Uiso 0.75 1 d PD J 1 H12A_6 H 0.0655 -0.1130 0.1748 0.110 Uiso 0.75 1 calc PR J 1 N1A_6 N -0.1373(9) -0.1463(9) -0.2003(5) 0.066(3) Uiso 0.75 1 d PD J 1 N2A_6 N -0.0896(8) -0.1065(8) 0.0223(4) 0.060(3) Uiso 0.75 1 d PD J 1 N3A_6 N -0.0447(9) -0.1087(10) 0.0803(4) 0.058(3) Uiso 0.75 1 d PD J 1 N4A_6 N -0.0019(11) -0.0974(11) 0.2992(6) 0.087(4) Uiso 0.75 1 d PD J 1 C1B_6 C -0.099(2) -0.123(3) -0.0835(8) 0.077(17) Uiso 0.25 1 d PD K 2 C2B_6 C -0.1688(14) -0.1176(16) -0.1286(12) 0.028(6) Uiso 0.25 1 d PD K 2 H2B_6 H -0.2221 -0.1031 -0.1203 0.035 Uiso 0.25 1 calc PR K 2 C3B_6 C -0.156(2) -0.135(2) -0.1867(11) 0.067(13) Uiso 0.25 1 d PD K 2 H3B_6 H -0.2028 -0.1309 -0.2170 0.083 Uiso 0.25 1 calc PR K 2 C4B_6 C -0.017(2) -0.162(3) -0.1578(14) 0.070(11) Uiso 0.25 1 d PD K 2 H4B_6 H 0.0338 -0.1797 -0.1678 0.087 Uiso 0.25 1 calc PR K 2 C5B_6 C -0.0199(19) -0.144(2) -0.0978(13) 0.051(9) Uiso 0.25 1 d PD K 2 H5B_6 H 0.0291 -0.1458 -0.0683 0.063 Uiso 0.25 1 calc PR K 2 C6B_6 C -0.109(2) -0.110(3) -0.0215(9) 0.057(9) Uiso 0.25 1 d PD K 2 H6B_6 H -0.1629 -0.0988 -0.0122 0.071 Uiso 0.25 1 calc PR K 2 C7B_6 C -0.013(2) -0.108(3) 0.1181(9) 0.057(9) Uiso 0.25 1 d PD K 2 H7B_6 H 0.0425 -0.1182 0.1111 0.072 Uiso 0.25 1 calc PR K 2 C8B_6 C -0.029(2) -0.100(2) 0.1788(8) 0.059(11) Uiso 0.25 1 d PD K 2 C9B_6 C 0.0431(16) -0.0956(19) 0.2262(13) 0.046(8) Uiso 0.25 1 d PD K 2 H9B_6 H 0.1011 -0.0995 0.2193 0.058 Uiso 0.25 1 calc PR K 2 C10B_6 C 0.028(2) -0.086(2) 0.2838(11) 0.054(9) Uiso 0.25 1 d PD K 2 H10B_6 H 0.0773 -0.0831 0.3149 0.068 Uiso 0.25 1 calc PR K 2 C11B_6 C -0.1220(17) -0.083(2) 0.2502(15) 0.043(7) Uiso 0.25 1 d PD K 2 H11B_6 H -0.1797 -0.0804 0.2580 0.053 Uiso 0.25 1 calc PR K 2 C12B_6 C -0.1130(18) -0.092(2) 0.1918(12) 0.045(7) Uiso 0.25 1 d PD K 2 H12B_6 H -0.1624 -0.0921 0.1618 0.057 Uiso 0.25 1 calc PR K 2 N1B_6 N -0.082(2) -0.157(2) -0.2019(10) 0.057(8) Uiso 0.25 1 d PD K 2 N2B_6 N -0.0447(19) -0.115(2) 0.0199(8) 0.050(7) Uiso 0.25 1 d PD K 2 N3B_6 N -0.072(3) -0.101(3) 0.0751(9) 0.069(13) Uiso 0.25 1 d PD K 2 N4B_6 N -0.053(3) -0.079(3) 0.2965(11) 0.102(17) Uiso 0.25 1 d PD K 2 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 C11A_1 0.037(4) 0.047(4) 0.028(3) 0.009(3) 0.009(3) 0.003(3) C21A_1 0.042(4) 0.044(4) 0.031(4) 0.012(3) 0.009(3) 0.004(3) C31A_1 0.040(4) 0.049(4) 0.023(3) 0.015(3) 0.005(3) -0.006(3) C41A_1 0.034(4) 0.053(4) 0.029(4) 0.017(3) 0.011(3) 0.008(3) C51A_1 0.039(4) 0.043(4) 0.030(3) 0.019(3) 0.009(3) 0.004(3) C61A_1 0.053(5) 0.049(5) 0.034(4) 0.016(3) 0.013(3) 0.005(4) O21A_1 0.039(3) 0.060(3) 0.029(2) 0.020(2) 0.002(2) -0.002(2) O31A_1 0.042(3) 0.059(3) 0.033(3) 0.027(2) 0.011(2) 0.000(2) O47A_1 0.033(2) 0.048(3) 0.033(2) 0.013(2) 0.009(2) 0.002(2) O51A_1 0.045(3) 0.059(3) 0.030(3) 0.018(2) 0.014(2) 0.005(3) O61A_1 0.053(4) 0.048(4) 0.036(3) 0.003(3) 0.010(3) 0.001(3) C12A_1 0.042(4) 0.046(4) 0.025(3) 0.016(3) 0.008(3) 0.002(3) C22A_1 0.047(4) 0.055(5) 0.025(3) 0.023(3) 0.010(3) 0.010(4) C32A_1 0.046(4) 0.065(5) 0.027(4) 0.021(3) 0.017(3) 0.019(4) C42A_1 0.034(4) 0.052(5) 0.023(3) 0.015(3) 0.003(3) 0.004(3) C52A_1 0.036(4) 0.051(5) 0.025(3) 0.009(3) 0.006(3) 0.006(3) C62A_1 0.037(4) 0.067(5) 0.029(4) 0.015(3) 0.004(3) 0.000(4) O22A_1 0.048(3) 0.064(3) 0.033(3) 0.028(2) 0.011(2) 0.013(3) O32A_1 0.054(3) 0.090(5) 0.029(3) 0.029(3) 0.018(2) 0.023(3) O41A_1 0.034(3) 0.046(3) 0.031(2) 0.015(2) 0.008(2) 0.005(2) O52A_1 0.040(3) 0.045(3) 0.026(2) 0.014(2) 0.008(2) -0.002(2) O62A_1 0.037(3) 0.086(5) 0.035(3) 0.009(3) 0.003(2) -0.006(3) C13A_1 0.029(4) 0.063(5) 0.032(4) 0.013(3) 0.006(3) 0.006(3) C23A_1 0.031(3) 0.056(5) 0.034(4) 0.020(3) 0.008(3) 0.008(3) C33A_1 0.029(3) 0.057(5) 0.032(4) 0.020(3) 0.014(3) 0.013(3) C43A_1 0.034(4) 0.052(4) 0.029(4) 0.016(3) 0.005(3) 0.000(3) C53A_1 0.054(5) 0.058(5) 0.026(4) 0.021(3) 0.013(3) 0.009(4) C63A_1 0.099(8) 0.075(6) 0.030(4) 0.020(4) 0.016(5) 0.031(6) O23A_1 0.049(3) 0.066(4) 0.034(3) 0.023(2) 0.013(2) 0.017(3) O33A_1 0.054(3) 0.060(3) 0.036(3) 0.021(2) 0.023(2) 0.016(3) O42A_1 0.033(3) 0.053(3) 0.029(2) 0.013(2) 0.0037(19) 0.010(2) O53A_1 0.053(3) 0.062(3) 0.022(2) 0.013(2) 0.002(2) 0.013(3) O63A_1 0.131(7) 0.113(6) 0.026(3) 0.024(3) 0.011(4) 0.067(6) C14A_1 0.036(4) 0.065(5) 0.045(4) 0.022(4) 0.015(3) 0.005(4) C24A_1 0.044(4) 0.064(5) 0.034(4) 0.022(4) 0.013(3) 0.000(4) C34A_1 0.047(4) 0.064(5) 0.023(3) 0.016(3) 0.012(3) -0.004(4) C44A_1 0.039(4) 0.060(5) 0.036(4) 0.024(4) 0.015(3) 0.004(4) C54A_1 0.036(4) 0.068(5) 0.026(4) 0.021(3) 0.001(3) -0.006(4) C64A_1 0.058(5) 0.076(6) 0.036(4) 0.021(4) 0.013(4) -0.004(5) O24A_1 0.048(3) 0.068(4) 0.036(3) 0.020(3) 0.020(2) 0.002(3) O34A_1 0.064(4) 0.087(5) 0.026(3) 0.010(3) 0.013(3) -0.016(3) O43A_1 0.034(3) 0.053(3) 0.032(3) 0.016(2) 0.008(2) 0.003(2) O54A_1 0.043(3) 0.067(4) 0.040(3) 0.029(3) 0.003(2) -0.003(3) O64A_1 0.074(6) 0.080(6) 0.054(5) 0.041(5) 0.019(4) 0.013(5) OA64_1 0.061(12) 0.028(10) 0.018(9) 0.001(7) -0.001(8) 0.021(9) C15A_1 0.041(4) 0.048(4) 0.034(4) 0.023(3) 0.021(3) 0.006(3) C25A_1 0.039(4) 0.051(4) 0.034(4) 0.019(3) 0.016(3) 0.007(3) C35A_1 0.046(4) 0.046(4) 0.029(4) 0.016(3) 0.017(3) 0.004(3) C45A_1 0.039(4) 0.054(5) 0.032(4) 0.026(3) 0.016(3) 0.010(3) C55A_1 0.048(4) 0.051(5) 0.031(4) 0.018(3) 0.012(3) 0.008(4) C65A_1 0.050(5) 0.072(6) 0.029(4) 0.015(4) 0.006(3) 0.005(4) O25A_1 0.046(3) 0.054(3) 0.033(3) 0.020(2) 0.016(2) 0.003(3) O35A_1 0.037(3) 0.061(3) 0.030(3) 0.012(2) 0.007(2) 0.001(2) O44A_1 0.040(3) 0.048(3) 0.035(3) 0.019(2) 0.011(2) 0.000(2) O55A_1 0.037(3) 0.063(3) 0.031(3) 0.026(2) 0.014(2) 0.004(2) O65A_1 0.051(3) 0.085(5) 0.048(3) 0.038(3) 0.022(3) 0.008(3) C16A_1 0.046(4) 0.047(4) 0.042(4) 0.023(3) 0.022(3) 0.009(4) C26A_1 0.039(4) 0.051(5) 0.033(4) 0.017(3) 0.017(3) 0.001(3) C36A_1 0.038(4) 0.057(5) 0.028(3) 0.027(3) 0.010(3) 0.006(3) C46A_1 0.039(4) 0.043(4) 0.030(3) 0.019(3) 0.010(3) 0.000(3) C56A_1 0.053(5) 0.058(5) 0.036(4) 0.031(4) 0.019(3) 0.018(4) C66A_1 0.083(7) 0.101(8) 0.026(4) 0.036(4) 0.024(4) 0.041(6) O26A_1 0.048(3) 0.056(3) 0.036(3) 0.018(2) 0.012(2) 0.007(3) O36A_1 0.038(3) 0.059(3) 0.027(2) 0.018(2) 0.003(2) 0.001(2) O45A_1 0.045(3) 0.044(3) 0.043(3) 0.025(2) 0.020(2) 0.008(2) O56A_1 0.053(3) 0.055(3) 0.040(3) 0.027(2) 0.023(2) 0.010(3) O66A_1 0.092(7) 0.087(6) 0.071(6) 0.033(5) 0.049(5) 0.011(5) C17A_1 0.035(4) 0.057(5) 0.027(3) 0.014(3) 0.008(3) 0.002(3) C27A_1 0.028(3) 0.042(4) 0.035(4) 0.017(3) 0.006(3) -0.001(3) C37A_1 0.033(3) 0.047(4) 0.026(3) 0.016(3) 0.007(3) -0.002(3) C47A_1 0.036(4) 0.043(4) 0.029(3) 0.016(3) 0.008(3) -0.005(3) C57A_1 0.043(4) 0.049(4) 0.029(4) 0.013(3) 0.000(3) -0.005(4) C67A_1 0.102(8) 0.077(7) 0.027(4) 0.027(4) 0.005(4) -0.007(6) O27A_1 0.037(3) 0.052(3) 0.024(2) 0.013(2) -0.0004(19) 0.000(2) O37A_1 0.049(3) 0.058(3) 0.026(2) 0.021(2) 0.003(2) -0.003(3) O46A_1 0.033(3) 0.048(3) 0.038(3) 0.021(2) 0.012(2) 0.003(2) O57A_1 0.039(3) 0.054(3) 0.031(3) 0.015(2) 0.011(2) 0.005(2) O67A_1 0.078(5) 0.110(6) 0.054(4) 0.039(4) 0.011(4) 0.009(4) C11B_2 0.022(3) 0.050(4) 0.033(4) 0.016(3) 0.004(3) -0.003(3) C21B_2 0.034(4) 0.046(4) 0.028(3) 0.012(3) 0.010(3) 0.002(3) C31B_2 0.032(3) 0.052(4) 0.029(3) 0.024(3) 0.013(3) -0.001(3) C41B_2 0.023(3) 0.050(4) 0.030(3) 0.022(3) 0.007(3) -0.003(3) C51B_2 0.033(3) 0.044(4) 0.026(3) 0.018(3) 0.009(3) -0.001(3) C61B_2 0.031(3) 0.052(4) 0.031(4) 0.019(3) 0.009(3) 0.001(3) O21B_2 0.055(3) 0.053(3) 0.031(3) 0.017(2) 0.009(2) -0.006(3) O31B_2 0.033(2) 0.054(3) 0.030(2) 0.023(2) 0.013(2) -0.003(2) O47B_2 0.027(2) 0.041(3) 0.032(2) 0.016(2) 0.0039(19) -0.003(2) O51B_2 0.036(3) 0.045(3) 0.026(2) 0.017(2) -0.0028(19) -0.008(2) O61B_2 0.040(3) 0.051(3) 0.037(3) 0.018(2) -0.004(2) -0.005(2) C12B_2 0.032(3) 0.043(4) 0.031(3) 0.014(3) 0.005(3) 0.003(3) C22B_2 0.030(3) 0.045(4) 0.030(3) 0.017(3) 0.009(3) -0.003(3) C32B_2 0.029(3) 0.042(4) 0.033(3) 0.022(3) 0.010(3) 0.009(3) C42B_2 0.021(3) 0.048(4) 0.029(3) 0.017(3) 0.003(3) -0.003(3) C52B_2 0.027(3) 0.048(4) 0.031(3) 0.019(3) 0.010(3) 0.006(3) C62B_2 0.039(4) 0.053(4) 0.025(3) 0.020(3) 0.011(3) 0.008(3) O22B_2 0.039(3) 0.050(3) 0.041(3) 0.022(2) 0.019(2) 0.009(2) O32B_2 0.037(3) 0.053(3) 0.036(3) 0.030(2) 0.018(2) 0.006(2) O41B_2 0.028(2) 0.043(3) 0.029(2) 0.016(2) 0.0056(18) 0.002(2) O52B_2 0.033(2) 0.050(3) 0.031(2) 0.019(2) 0.009(2) 0.005(2) O62B_2 0.045(3) 0.059(3) 0.029(3) 0.017(2) 0.004(2) 0.000(3) C13B_2 0.034(3) 0.039(4) 0.029(3) 0.018(3) 0.015(3) 0.003(3) C23B_2 0.037(4) 0.047(4) 0.033(4) 0.024(3) 0.020(3) 0.005(3) C33B_2 0.033(4) 0.052(4) 0.025(3) 0.020(3) 0.009(3) 0.005(3) C43B_2 0.022(3) 0.052(4) 0.034(4) 0.020(3) 0.007(3) -0.004(3) C53B_2 0.022(3) 0.054(4) 0.027(3) 0.015(3) 0.010(3) -0.007(3) C63B_2 0.027(3) 0.055(5) 0.027(3) 0.018(3) 0.011(3) 0.001(3) O23B_2 0.042(3) 0.062(3) 0.036(3) 0.029(2) 0.023(2) 0.011(3) O33B_2 0.043(3) 0.055(3) 0.031(3) 0.025(2) 0.011(2) 0.013(2) O42B_2 0.025(2) 0.044(3) 0.033(2) 0.018(2) 0.0057(19) 0.000(2) O53B_2 0.028(2) 0.050(3) 0.033(2) 0.017(2) 0.0139(19) 0.003(2) O63B_2 0.037(3) 0.044(3) 0.029(2) 0.013(2) 0.011(2) 0.004(2) C14B_2 0.036(4) 0.036(4) 0.030(3) 0.011(3) 0.017(3) 0.004(3) C24B_2 0.032(3) 0.052(4) 0.031(3) 0.021(3) 0.015(3) 0.002(3) C34B_2 0.041(4) 0.040(4) 0.021(3) 0.013(3) 0.008(3) -0.007(3) C44B_2 0.039(4) 0.040(4) 0.024(3) 0.017(3) 0.013(3) 0.004(3) C54B_2 0.032(3) 0.040(4) 0.028(3) 0.016(3) 0.012(3) 0.003(3) C64B_2 0.036(4) 0.061(5) 0.026(3) 0.021(3) 0.014(3) 0.000(3) O24B_2 0.038(3) 0.054(3) 0.029(2) 0.023(2) 0.011(2) 0.000(2) O34B_2 0.045(3) 0.049(3) 0.025(2) 0.015(2) 0.006(2) 0.004(2) O43B_2 0.027(2) 0.048(3) 0.031(2) 0.016(2) 0.0093(19) -0.001(2) O54B_2 0.036(3) 0.045(3) 0.027(2) 0.017(2) 0.011(2) 0.002(2) O64B_2 0.029(2) 0.057(3) 0.036(3) 0.018(2) 0.014(2) 0.005(2) C15B_2 0.030(3) 0.051(4) 0.029(3) 0.022(3) 0.009(3) 0.001(3) C25B_2 0.033(4) 0.043(4) 0.032(4) 0.013(3) 0.007(3) 0.005(3) C35B_2 0.028(3) 0.050(4) 0.025(3) 0.019(3) 0.006(3) 0.004(3) C45B_2 0.030(3) 0.050(4) 0.028(3) 0.018(3) 0.011(3) 0.005(3) C55B_2 0.034(4) 0.047(4) 0.029(3) 0.016(3) 0.011(3) 0.004(3) C65B_2 0.056(5) 0.053(5) 0.028(4) 0.015(3) 0.008(3) 0.004(4) O25B_2 0.040(3) 0.047(3) 0.028(2) 0.019(2) 0.002(2) 0.003(2) O35B_2 0.042(3) 0.050(3) 0.021(2) 0.011(2) 0.002(2) 0.004(2) O44B_2 0.029(2) 0.040(3) 0.032(2) 0.017(2) 0.0119(19) 0.001(2) O55B_2 0.043(3) 0.043(3) 0.028(2) 0.019(2) 0.015(2) 0.003(2) O65B_2 0.094(7) 0.064(5) 0.030(4) 0.011(4) 0.005(4) 0.021(5) OB65_2 0.046(10) 0.068(12) 0.017(8) 0.029(8) 0.000(7) -0.001(9) C16B_2 0.033(3) 0.044(4) 0.028(3) 0.022(3) 0.009(3) 0.005(3) C26B_2 0.031(3) 0.047(4) 0.022(3) 0.013(3) -0.001(3) -0.003(3) C36B_2 0.033(3) 0.048(4) 0.025(3) 0.015(3) 0.007(3) 0.004(3) C46B_2 0.029(3) 0.044(4) 0.027(3) 0.018(3) 0.007(3) 0.004(3) C56B_2 0.025(3) 0.049(4) 0.023(3) 0.018(3) 0.006(2) -0.004(3) C66B_2 0.038(4) 0.056(5) 0.029(4) 0.019(3) 0.013(3) 0.007(3) O26B_2 0.035(3) 0.053(3) 0.026(2) 0.014(2) 0.0016(19) 0.004(2) O36B_2 0.040(3) 0.056(3) 0.025(2) 0.012(2) 0.006(2) 0.010(2) O45B_2 0.027(2) 0.040(3) 0.028(2) 0.0152(19) 0.0087(18) 0.001(2) O56B_2 0.032(2) 0.048(3) 0.024(2) 0.019(2) 0.0093(19) 0.001(2) O66B_2 0.062(3) 0.062(4) 0.025(2) 0.016(2) 0.006(2) 0.017(3) C17B_2 0.034(3) 0.034(4) 0.033(4) 0.017(3) 0.014(3) 0.005(3) C27B_2 0.031(3) 0.044(4) 0.021(3) 0.012(3) 0.008(3) 0.000(3) C37B_2 0.034(4) 0.050(4) 0.027(3) 0.020(3) 0.014(3) 0.000(3) C47B_2 0.029(3) 0.040(4) 0.030(3) 0.019(3) 0.012(3) -0.002(3) C57B_2 0.027(3) 0.042(4) 0.031(3) 0.015(3) 0.010(3) 0.000(3) C67B_2 0.037(4) 0.058(5) 0.021(3) 0.012(3) 0.008(3) -0.002(4) O27B_2 0.035(3) 0.053(3) 0.024(2) 0.015(2) 0.0066(19) 0.000(2) O37B_2 0.037(3) 0.058(3) 0.025(2) 0.013(2) 0.013(2) -0.001(2) O46B_2 0.027(2) 0.041(3) 0.028(2) 0.0191(19) 0.0085(18) 0.001(2) O57B_2 0.029(2) 0.044(3) 0.023(2) 0.0174(19) 0.0052(18) -0.004(2) O67B_2 0.033(2) 0.054(3) 0.032(3) 0.021(2) 0.004(2) 0.003(2) C11C_3 0.036(4) 0.040(4) 0.033(4) 0.012(3) 0.010(3) -0.001(3) C21C_3 0.030(3) 0.047(4) 0.033(4) 0.011(3) 0.005(3) -0.004(3) C31C_3 0.032(4) 0.049(4) 0.026(3) 0.016(3) 0.008(3) -0.001(3) C41C_3 0.023(3) 0.048(4) 0.032(3) 0.020(3) 0.015(3) 0.002(3) C51C_3 0.023(3) 0.054(4) 0.029(3) 0.019(3) 0.012(3) 0.000(3) C61C_3 0.039(4) 0.055(5) 0.027(3) 0.018(3) 0.010(3) 0.000(3) O21C_3 0.039(3) 0.067(4) 0.030(3) 0.016(2) -0.003(2) -0.007(3) O31C_3 0.040(3) 0.060(3) 0.032(3) 0.023(2) 0.013(2) -0.004(2) O47C_3 0.028(2) 0.050(3) 0.031(2) 0.012(2) 0.0072(19) -0.004(2) O51C_3 0.027(2) 0.054(3) 0.030(2) 0.012(2) 0.0108(19) 0.001(2) O61C_3 0.035(3) 0.055(3) 0.038(3) 0.010(2) 0.011(2) 0.004(2) C12C_3 0.027(3) 0.045(4) 0.031(3) 0.016(3) 0.001(3) -0.008(3) C22C_3 0.029(3) 0.047(4) 0.030(3) 0.017(3) 0.006(3) 0.004(3) C32C_3 0.019(3) 0.053(4) 0.026(3) 0.018(3) 0.011(2) -0.001(3) C42C_3 0.031(3) 0.042(4) 0.028(3) 0.016(3) 0.006(3) 0.004(3) C52C_3 0.035(4) 0.050(4) 0.024(3) 0.013(3) 0.004(3) 0.004(3) C62C_3 0.045(4) 0.072(6) 0.032(4) 0.024(4) 0.017(3) 0.021(4) O22C_3 0.034(3) 0.052(3) 0.038(3) 0.026(2) 0.014(2) 0.007(2) O32C_3 0.030(2) 0.057(3) 0.033(2) 0.023(2) 0.015(2) 0.003(2) O41C_3 0.023(2) 0.051(3) 0.034(2) 0.014(2) 0.0095(19) -0.001(2) O52C_3 0.034(3) 0.050(3) 0.030(2) 0.014(2) 0.004(2) 0.008(2) O62C_3 0.055(3) 0.095(5) 0.037(3) 0.028(3) 0.020(3) 0.024(3) C13C_3 0.031(3) 0.046(4) 0.031(3) 0.021(3) 0.015(3) 0.006(3) C23C_3 0.043(4) 0.044(4) 0.023(3) 0.017(3) 0.010(3) 0.003(3) C33C_3 0.035(4) 0.042(4) 0.029(3) 0.016(3) 0.012(3) 0.005(3) C43C_3 0.029(3) 0.032(4) 0.030(3) 0.016(3) 0.006(3) -0.011(3) C53C_3 0.036(4) 0.039(4) 0.029(3) 0.019(3) 0.009(3) -0.003(3) C63C_3 0.031(4) 0.057(5) 0.033(4) 0.017(3) 0.008(3) 0.004(3) O23C_3 0.060(3) 0.054(3) 0.029(3) 0.022(2) 0.012(2) 0.012(3) O33C_3 0.058(3) 0.051(3) 0.024(2) 0.019(2) 0.014(2) 0.010(3) O42C_3 0.029(2) 0.049(3) 0.033(2) 0.016(2) 0.0078(19) 0.003(2) O53C_3 0.030(2) 0.042(3) 0.024(2) 0.0150(19) 0.0070(18) 0.000(2) O63C_3 0.029(2) 0.059(3) 0.031(2) 0.022(2) 0.0056(19) -0.002(2) C14C_3 0.034(4) 0.042(4) 0.036(4) 0.020(3) 0.009(3) 0.001(3) C24C_3 0.033(4) 0.045(4) 0.040(4) 0.017(3) 0.012(3) 0.001(3) C34C_3 0.027(3) 0.048(4) 0.035(4) 0.016(3) 0.008(3) -0.004(3) C44C_3 0.022(3) 0.050(4) 0.046(4) 0.025(3) 0.013(3) 0.006(3) C54C_3 0.027(3) 0.051(4) 0.033(4) 0.025(3) 0.003(3) -0.003(3) C64C_3 0.034(4) 0.050(5) 0.034(4) 0.015(3) 0.009(3) -0.001(3) O24C_3 0.042(3) 0.052(3) 0.044(3) 0.018(2) 0.015(2) -0.003(2) O34C_3 0.035(3) 0.051(3) 0.035(3) 0.020(2) 0.012(2) -0.001(2) O43C_3 0.025(2) 0.040(3) 0.035(2) 0.018(2) 0.0066(19) -0.006(2) O54C_3 0.027(2) 0.049(3) 0.034(3) 0.020(2) 0.006(2) -0.005(2) O64C_3 0.040(3) 0.054(3) 0.038(3) 0.027(2) 0.016(2) 0.008(2) C15C_3 0.034(4) 0.038(4) 0.040(4) 0.021(3) 0.013(3) 0.001(3) C25C_3 0.037(4) 0.046(4) 0.039(4) 0.023(3) 0.018(3) 0.001(3) C35C_3 0.026(3) 0.056(5) 0.032(4) 0.017(3) 0.011(3) 0.000(3) C45C_3 0.032(3) 0.046(4) 0.033(4) 0.016(3) 0.014(3) -0.001(3) C55C_3 0.032(4) 0.048(4) 0.034(4) 0.015(3) 0.010(3) 0.000(3) C65C_3 0.040(4) 0.062(5) 0.033(4) 0.015(3) 0.006(3) 0.002(4) O25C_3 0.042(3) 0.066(4) 0.045(3) 0.027(3) 0.027(2) 0.011(3) O35C_3 0.041(3) 0.072(4) 0.025(2) 0.020(2) 0.006(2) 0.008(3) O44C_3 0.030(2) 0.046(3) 0.043(3) 0.022(2) 0.009(2) -0.001(2) O55C_3 0.032(3) 0.058(3) 0.038(3) 0.023(2) 0.012(2) 0.003(2) O65C_3 0.045(3) 0.083(4) 0.036(3) 0.007(3) 0.001(2) 0.006(3) C16C_3 0.036(4) 0.051(5) 0.037(4) 0.014(3) 0.012(3) 0.002(3) C26C_3 0.033(4) 0.055(5) 0.033(4) 0.007(3) 0.011(3) 0.011(3) C36C_3 0.039(4) 0.061(5) 0.029(4) 0.014(3) 0.008(3) 0.003(4) C46C_3 0.034(4) 0.050(5) 0.041(4) 0.016(3) 0.013(3) 0.008(3) C56C_3 0.040(4) 0.057(5) 0.038(4) 0.018(3) 0.012(3) 0.005(4) C66C_3 0.049(5) 0.067(6) 0.033(4) 0.003(4) 0.007(3) 0.008(4) O26C_3 0.035(3) 0.050(3) 0.041(3) 0.010(2) 0.009(2) 0.004(2) O36C_3 0.071(4) 0.080(4) 0.035(3) 0.008(3) 0.002(3) 0.034(4) O45C_3 0.031(2) 0.046(3) 0.042(3) 0.019(2) 0.014(2) 0.003(2) O56C_3 0.038(3) 0.049(3) 0.038(3) 0.011(2) 0.014(2) 0.002(2) O66C_3 0.075(4) 0.078(5) 0.039(3) 0.005(3) -0.007(3) 0.026(4) C17C_3 0.030(4) 0.047(4) 0.045(4) 0.003(3) 0.010(3) -0.002(3) C27C_3 0.035(4) 0.065(5) 0.037(4) 0.000(4) 0.006(3) -0.001(4) C37C_3 0.038(4) 0.050(4) 0.029(4) 0.011(3) 0.007(3) -0.003(3) C47C_3 0.023(3) 0.039(4) 0.033(3) 0.012(3) 0.001(3) -0.003(3) C57C_3 0.027(3) 0.051(4) 0.032(4) 0.011(3) 0.011(3) -0.004(3) C67C_3 0.033(4) 0.050(4) 0.033(4) 0.017(3) 0.009(3) 0.004(3) O27C_3 0.045(3) 0.077(4) 0.048(3) -0.010(3) 0.012(3) 0.000(3) O37C_3 0.058(3) 0.063(4) 0.029(3) 0.016(2) 0.007(2) 0.007(3) O46C_3 0.031(3) 0.046(3) 0.054(3) 0.015(2) 0.019(2) 0.004(2) O57C_3 0.026(2) 0.052(3) 0.040(3) 0.010(2) 0.009(2) -0.005(2) O67C_3 0.039(3) 0.052(3) 0.038(3) 0.014(2) 0.015(2) 0.007(2) O1_4 0.047(3) 0.057(3) 0.036(3) 0.018(2) 0.010(2) 0.009(3) O2_4 0.041(3) 0.053(3) 0.037(3) 0.022(2) 0.010(2) 0.004(2) O3_4 0.038(3) 0.051(3) 0.036(3) 0.021(2) 0.008(2) -0.003(2) O4_4 0.034(3) 0.051(3) 0.034(3) 0.011(2) 0.004(2) 0.000(2) O5_4 0.043(3) 0.068(4) 0.056(4) 0.021(3) 0.015(3) 0.005(3) O6_4 0.031(3) 0.056(4) 0.036(3) 0.012(2) 0.005(2) 0.001(2) O7_4 0.035(3) 0.055(3) 0.037(3) 0.018(2) 0.004(2) 0.003(2) O8_4 0.035(3) 0.056(4) 0.038(3) 0.015(3) 0.004(2) -0.004(3) O10_4 0.038(3) 0.062(4) 0.037(3) 0.016(2) 0.007(2) 0.002(3) O11_4 0.035(3) 0.053(3) 0.038(3) 0.017(2) 0.007(2) 0.001(2) O12_4 0.049(3) 0.072(4) 0.065(4) 0.040(3) 0.023(3) 0.013(3) O13_4 0.031(3) 0.076(4) 0.037(3) 0.014(3) 0.004(2) 0.004(3) O14_4 0.040(3) 0.063(4) 0.065(4) 0.022(3) 0.020(3) 0.007(3) O15_4 0.052(3) 0.066(4) 0.046(3) 0.010(3) 0.011(3) -0.009(3) O16_4 0.053(4) 0.056(4) 0.070(4) 0.010(3) 0.014(3) 0.007(3) O17_4 0.059(4) 0.067(5) 0.054(4) 0.031(3) 0.016(3) 0.008(4) O18_4 0.098(6) 0.097(6) 0.067(5) 0.043(4) 0.037(4) -0.012(5) O19_4 0.096(5) 0.074(5) 0.069(4) 0.031(4) 0.036(4) 0.030(4) O20_4 0.151(9) 0.083(6) 0.063(5) 0.029(4) 0.028(5) 0.014(6) O21_4 0.050(4) 0.149(8) 0.067(5) 0.034(5) -0.009(3) -0.006(5) O22A_4 0.060(5) 0.054(5) 0.044(5) 0.014(4) -0.005(4) 0.008(5) O23A_4 0.037(4) 0.075(6) 0.044(4) 0.019(4) 0.007(3) -0.005(4) O24_4 0.059(4) 0.075(5) 0.062(5) 0.011(4) 0.005(4) 0.015(4) O25_4 0.094(6) 0.099(7) 0.074(5) 0.033(5) 0.014(5) 0.000(5) O26_4 0.057(4) 0.058(4) 0.071(5) 0.016(4) 0.018(4) 0.001(4) O27A_4 0.113(8) 0.082(6) 0.050(5) 0.004(4) 0.004(5) 0.028(6) O28A_4 0.065(8) 0.078(10) 0.059(7) 0.022(7) -0.006(6) 0.001(8) O29_4 0.111(7) 0.127(8) 0.057(5) 0.023(5) 0.013(4) -0.004(6) O30A_4 0.096(8) 0.075(6) 0.098(8) 0.033(6) 0.008(6) 0.012(6) O31_4 0.061(6) 0.077(7) 0.054(6) 0.022(5) 0.015(5) 0.016(5) O32_4 0.077(8) 0.29(2) 0.064(7) 0.049(10) -0.007(6) 0.034(11) O33_4 0.223(18) 0.113(10) 0.078(8) 0.046(7) 0.016(10) 0.002(11) O34A_4 0.069(10) 0.23(3) 0.081(10) 0.041(13) 0.006(8) -0.063(13) O35_4 0.25(2) 0.123(12) 0.093(10) 0.052(9) 0.043(12) 0.019(13) O36A_4 0.133(19) 0.15(2) 0.052(10) -0.002(11) 0.025(11) 0.044(16) O37A_4 0.172(17) 0.38(4) 0.063(8) 0.020(13) -0.007(9) 0.20(2) O38A_4 0.074(10) 0.165(19) 0.101(13) 0.105(15) -0.004(9) -0.016(11) O39A_4 0.064(11) 0.095(14) 0.089(13) 0.033(11) 0.004(10) 0.009(10) O39B_4 0.12(2) 0.063(13) 0.047(11) -0.006(9) 0.021(12) -0.031(13) O40_4 0.078(19) 0.08(2) 0.20(4) 0.00(2) -0.08(2) 0.003(16) O41A_4 0.097(19) 0.28(5) 0.15(3) 0.14(3) 0.10(2) 0.12(3) _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 C11A_1 O47A_1 1.379(10) . ? C11A_1 O51A_1 1.407(9) . ? C11A_1 C21A_1 1.522(10) . ? C11A_1 H11A_1 0.9800 . ? C21A_1 O21A_1 1.435(9) . ? C21A_1 C31A_1 1.485(11) . ? C21A_1 H21A_1 0.9800 . ? C31A_1 O31A_1 1.428(8) . ? C31A_1 C41A_1 1.496(10) . ? C31A_1 H31A_1 0.9800 . ? C41A_1 O41A_1 1.425(9) . ? C41A_1 C51A_1 1.511(9) . ? C41A_1 H41A_1 0.9800 . ? C51A_1 O51A_1 1.438(9) . ? C51A_1 C61A_1 1.502(11) . ? C51A_1 H51A_1 0.9800 . ? C61A_1 OA61_1 1.44(3) . ? C61A_1 O61A_1 1.445(12) . ? C61A_1 H611_1 0.9700 . ? C61A_1 H612_1 0.9700 . ? O47A_1 C47A_1 1.432(8) . ? C12A_1 O52A_1 1.404(9) . ? C12A_1 O41A_1 1.404(9) . ? C12A_1 C22A_1 1.537(10) . ? C12A_1 H12A_1 0.9800 . ? C22A_1 O22A_1 1.423(9) . ? C22A_1 C32A_1 1.470(12) . ? C22A_1 H22A_1 0.9800 . ? C32A_1 O32A_1 1.429(9) . ? C32A_1 C42A_1 1.532(10) . ? C32A_1 H32A_1 0.9800 . ? C42A_1 O42A_1 1.395(10) . ? C42A_1 C52A_1 1.524(10) . ? C42A_1 H42A_1 0.9800 . ? C52A_1 O52A_1 1.408(10) . ? C52A_1 C62A_1 1.518(10) . ? C52A_1 H52A_1 0.9800 . ? C62A_1 O62A_1 1.415(10) . ? C62A_1 H621_1 0.9700 . ? C62A_1 H622_1 0.9700 . ? C13A_1 O53A_1 1.391(10) . ? C13A_1 O42A_1 1.407(9) . ? C13A_1 C23A_1 1.528(11) . ? C13A_1 H13A_1 0.9800 . ? C23A_1 O23A_1 1.421(9) . ? C23A_1 C33A_1 1.490(11) . ? C23A_1 H23A_1 0.9800 . ? C33A_1 O33A_1 1.422(9) . ? C33A_1 C43A_1 1.487(10) . ? C33A_1 H33A_1 0.9800 . ? C43A_1 O43A_1 1.417(9) . ? C43A_1 C53A_1 1.498(11) . ? C43A_1 H43A_1 0.9800 . ? C53A_1 O53A_1 1.448(10) . ? C53A_1 C63A_1 1.502(11) . ? C53A_1 H53A_1 0.9800 . ? C63A_1 O63A_1 1.377(14) . ? C63A_1 H631_1 0.9700 . ? C63A_1 H632_1 0.9700 . ? C14A_1 O54A_1 1.416(9) . ? C14A_1 O43A_1 1.425(11) . ? C14A_1 C24A_1 1.473(12) . ? C14A_1 H14A_1 0.9800 . ? C24A_1 O24A_1 1.397(9) . ? C24A_1 C34A_1 1.533(11) . ? C24A_1 H24A_1 0.9800 . ? C34A_1 O34A_1 1.415(10) . ? C34A_1 C44A_1 1.515(10) . ? C34A_1 H34A_1 0.9800 . ? C44A_1 O44A_1 1.403(9) . ? C44A_1 C54A_1 1.520(12) . ? C44A_1 H44A_1 0.9800 . ? C54A_1 O54A_1 1.434(9) . ? C54A_1 C64A_1 1.486(11) . ? C54A_1 H54A_1 0.9800 . ? C64A_1 O64A_1 1.285(14) . ? C64A_1 OA64_1 1.40(2) . ? C64A_1 H641_1 0.9700 . ? C64A_1 H642_1 0.9700 . ? C15A_1 O55A_1 1.405(8) . ? C15A_1 O44A_1 1.424(9) . ? C15A_1 C25A_1 1.486(11) . ? C15A_1 H15A_1 0.9800 . ? C25A_1 O25A_1 1.429(9) . ? C25A_1 C35A_1 1.511(11) . ? C25A_1 H25A_1 0.9800 . ? C35A_1 O35A_1 1.405(9) . ? C35A_1 C45A_1 1.516(9) . ? C35A_1 H35A_1 0.9800 . ? C45A_1 O45A_1 1.422(10) . ? C45A_1 C55A_1 1.513(11) . ? C45A_1 H45A_1 0.9800 . ? C55A_1 O55A_1 1.440(10) . ? C55A_1 C65A_1 1.488(11) . ? C55A_1 H55A_1 0.9800 . ? C65A_1 O65A_1 1.441(12) . ? C65A_1 H651_1 0.9700 . ? C65A_1 H652_1 0.9700 . ? C16A_1 O56A_1 1.410(10) . ? C16A_1 O45A_1 1.410(9) . ? C16A_1 C26A_1 1.490(11) . ? C16A_1 H16A_1 0.9800 . ? C26A_1 O26A_1 1.412(9) . ? C26A_1 C36A_1 1.506(11) . ? C26A_1 H26A_1 0.9800 . ? C36A_1 O36A_1 1.439(9) . ? C36A_1 C46A_1 1.496(11) . ? C36A_1 H36A_1 0.9800 . ? C46A_1 O46A_1 1.448(9) . ? C46A_1 C56A_1 1.498(10) . ? C46A_1 H46A_1 0.9800 . ? C56A_1 O56A_1 1.424(10) . ? C56A_1 C66A_1 1.516(12) . ? C56A_1 H56A_1 0.9800 . ? C66A_1 O66A_1 1.321(14) . ? C66A_1 OA66_1 1.42(3) . ? C66A_1 H661_1 0.9700 . ? C66A_1 H662_1 0.9700 . ? C17A_1 O46A_1 1.390(10) . ? C17A_1 O57A_1 1.390(9) . ? C17A_1 C27A_1 1.505(10) . ? C17A_1 H17A_1 0.9800 . ? C27A_1 O27A_1 1.413(9) . ? C27A_1 C37A_1 1.508(9) . ? C27A_1 H27A_1 0.9800 . ? C37A_1 O37A_1 1.416(9) . ? C37A_1 C47A_1 1.497(10) . ? C37A_1 H37A_1 0.9800 . ? C47A_1 C57A_1 1.510(10) . ? C47A_1 H47A_1 0.9800 . ? C57A_1 O57A_1 1.438(9) . ? C57A_1 C67A_1 1.505(12) . ? C57A_1 H57A_1 0.9800 . ? C67A_1 O67A_1 1.446(13) . ? C67A_1 H671_1 0.9700 . ? C67A_1 H672_1 0.9700 . ? C11B_2 O51B_2 1.400(9) . ? C11B_2 O47B_2 1.416(8) . ? C11B_2 C21B_2 1.531(9) . ? C11B_2 H11B_2 0.9800 . ? C21B_2 O21B_2 1.415(9) . ? C21B_2 C31B_2 1.476(11) . ? C21B_2 H21B_2 0.9800 . ? C31B_2 O31B_2 1.432(8) . ? C31B_2 C41B_2 1.501(10) . ? C31B_2 H31B_2 0.9800 . ? C41B_2 O41B_2 1.419(9) . ? C41B_2 C51B_2 1.522(8) . ? C41B_2 H41B_2 0.9800 . ? C51B_2 O51B_2 1.433(9) . ? C51B_2 C61B_2 1.504(10) . ? C51B_2 H51B_2 0.9800 . ? C61B_2 O61B_2 1.415(9) . ? C61B_2 H625_2 0.9700 . ? C61B_2 H626_2 0.9700 . ? O47B_2 C47B_2 1.436(8) . ? C12B_2 O41B_2 1.411(8) . ? C12B_2 O52B_2 1.416(9) . ? C12B_2 C22B_2 1.500(9) . ? C12B_2 H12B_2 0.9800 . ? C22B_2 O22B_2 1.407(9) . ? C22B_2 C32B_2 1.522(10) . ? C22B_2 H22B_2 0.9800 . ? C32B_2 O32B_2 1.413(8) . ? C32B_2 C42B_2 1.526(10) . ? C32B_2 H32B_2 0.9800 . ? C42B_2 O42B_2 1.427(8) . ? C42B_2 C52B_2 1.526(9) . ? C42B_2 H42B_2 0.9800 . ? C52B_2 O52B_2 1.427(9) . ? C52B_2 C62B_2 1.526(10) . ? C52B_2 H52B_2 0.9800 . ? C62B_2 O62B_2 1.402(9) . ? C62B_2 H623_2 0.9700 . ? C62B_2 H624_2 0.9700 . ? C13B_2 O42B_2 1.387(9) . ? C13B_2 O53B_2 1.403(8) . ? C13B_2 C23B_2 1.495(10) . ? C13B_2 H13B_2 0.9800 . ? C23B_2 O23B_2 1.419(8) . ? C23B_2 C33B_2 1.519(10) . ? C23B_2 H23B_2 0.9800 . ? C33B_2 O33B_2 1.429(8) . ? C33B_2 C43B_2 1.508(10) . ? C33B_2 H33B_2 0.9800 . ? C43B_2 O43B_2 1.433(8) . ? C43B_2 C53B_2 1.506(10) . ? C43B_2 H43B_2 0.9800 . ? C53B_2 O53B_2 1.441(8) . ? C53B_2 C63B_2 1.510(9) . ? C53B_2 H53B_2 0.9800 . ? C63B_2 O63B_2 1.432(10) . ? C63B_2 H635_2 0.9700 . ? C63B_2 H636_2 0.9700 . ? C14B_2 O43B_2 1.394(9) . ? C14B_2 O54B_2 1.400(8) . ? C14B_2 C24B_2 1.521(10) . ? C14B_2 H14B_2 0.9800 . ? C24B_2 O24B_2 1.415(8) . ? C24B_2 C34B_2 1.505(10) . ? C24B_2 H24B_2 0.9800 . ? C34B_2 O34B_2 1.414(9) . ? C34B_2 C44B_2 1.518(8) . ? C34B_2 H34B_2 0.9800 . ? C44B_2 O44B_2 1.416(9) . ? C44B_2 C54B_2 1.515(10) . ? C44B_2 H44B_2 0.9800 . ? C54B_2 O54B_2 1.420(9) . ? C54B_2 C64B_2 1.517(9) . ? C54B_2 H54B_2 0.9800 . ? C64B_2 O64B_2 1.406(10) . ? C64B_2 H645_2 0.9700 . ? C64B_2 H646_2 0.9700 . ? C15B_2 O55B_2 1.404(8) . ? C15B_2 O44B_2 1.410(8) . ? C15B_2 C25B_2 1.495(10) . ? C15B_2 H15B_2 0.9800 . ? C25B_2 O25B_2 1.423(8) . ? C25B_2 C35B_2 1.486(11) . ? C25B_2 H25B_2 0.9800 . ? C35B_2 O35B_2 1.432(9) . ? C35B_2 C45B_2 1.509(9) . ? C35B_2 H35B_2 0.9800 . ? C45B_2 O45B_2 1.414(10) . ? C45B_2 C55B_2 1.512(10) . ? C45B_2 H45B_2 0.9800 . ? C55B_2 O55B_2 1.423(10) . ? C55B_2 C65B_2 1.511(10) . ? C55B_2 H55B_2 0.9800 . ? C65B_2 O65B_2 1.468(12) . ? C65B_2 OB65_2 1.52(2) . ? C65B_2 H655_2 0.9700 . ? C65B_2 H656_2 0.9700 . ? C16B_2 O45B_2 1.411(8) . ? C16B_2 O56B_2 1.411(8) . ? C16B_2 C26B_2 1.526(10) . ? C16B_2 H16B_2 0.9800 . ? C26B_2 O26B_2 1.421(8) . ? C26B_2 C36B_2 1.489(10) . ? C26B_2 H26B_2 0.9800 . ? C36B_2 O36B_2 1.419(9) . ? C36B_2 C46B_2 1.481(9) . ? C36B_2 H36B_2 0.9800 . ? C46B_2 O46B_2 1.417(8) . ? C46B_2 C56B_2 1.531(10) . ? C46B_2 H46B_2 0.9800 . ? C56B_2 O56B_2 1.403(8) . ? C56B_2 C66B_2 1.496(10) . ? C56B_2 H56B_2 0.9800 . ? C66B_2 O66B_2 1.408(10) . ? C66B_2 H665_2 0.9700 . ? C66B_2 H666_2 0.9700 . ? C17B_2 O46B_2 1.401(9) . ? C17B_2 O57B_2 1.407(8) . ? C17B_2 C27B_2 1.499(9) . ? C17B_2 H17B_2 0.9800 . ? C27B_2 O27B_2 1.426(8) . ? C27B_2 C37B_2 1.498(10) . ? C27B_2 H27B_2 0.9800 . ? C37B_2 O37B_2 1.431(8) . ? C37B_2 C47B_2 1.500(10) . ? C37B_2 H37B_2 0.9800 . ? C47B_2 C57B_2 1.504(9) . ? C47B_2 H47B_2 0.9800 . ? C57B_2 O57B_2 1.443(8) . ? C57B_2 C67B_2 1.513(10) . ? C57B_2 H57B_2 0.9800 . ? C67B_2 O67B_2 1.422(10) . ? C67B_2 H615_2 0.9700 . ? C67B_2 H616_2 0.9700 . ? C11C_3 O51C_3 1.391(9) . ? C11C_3 O47C_3 1.428(9) . ? C11C_3 C21C_3 1.514(10) . ? C11C_3 H11C_3 0.9800 . ? C21C_3 O21C_3 1.424(9) . ? C21C_3 C31C_3 1.473(11) . ? C21C_3 H21C_3 0.9800 . ? C31C_3 O31C_3 1.421(8) . ? C31C_3 C41C_3 1.520(10) . ? C31C_3 H31C_3 0.9800 . ? C41C_3 O41C_3 1.426(8) . ? C41C_3 C51C_3 1.529(9) . ? C41C_3 H41C_3 0.9800 . ? C51C_3 O51C_3 1.437(8) . ? C51C_3 C61C_3 1.498(10) . ? C51C_3 H51C_3 0.9800 . ? C61C_3 O61C_3 1.432(10) . ? C61C_3 H613_3 0.9700 . ? C61C_3 H614_3 0.9700 . ? O47C_3 C47C_3 1.426(8) . ? C12C_3 O41C_3 1.415(8) . ? C12C_3 O52C_3 1.417(9) . ? C12C_3 C22C_3 1.493(10) . ? C12C_3 H12C_3 0.9800 . ? C22C_3 O22C_3 1.420(9) . ? C22C_3 C32C_3 1.480(11) . ? C22C_3 H22C_3 0.9800 . ? C32C_3 O32C_3 1.435(7) . ? C32C_3 C42C_3 1.497(9) . ? C32C_3 H32C_3 0.9800 . ? C42C_3 O42C_3 1.419(9) . ? C42C_3 C52C_3 1.533(10) . ? C42C_3 H42C_3 0.9800 . ? C52C_3 O52C_3 1.425(10) . ? C52C_3 C62C_3 1.518(10) . ? C52C_3 H52C_3 0.9800 . ? C62C_3 O62C_3 1.406(9) . ? C62C_3 H123_3 0.9700 . ? C62C_3 H124_3 0.9700 . ? C13C_3 O42C_3 1.388(9) . ? C13C_3 O53C_3 1.413(8) . ? C13C_3 C23C_3 1.553(10) . ? C13C_3 H13C_3 0.9800 . ? C23C_3 O23C_3 1.424(9) . ? C23C_3 C33C_3 1.487(10) . ? C23C_3 H23C_3 0.9800 . ? C33C_3 O33C_3 1.418(9) . ? C33C_3 C43C_3 1.495(9) . ? C33C_3 H33C_3 0.9800 . ? C43C_3 O43C_3 1.424(8) . ? C43C_3 C53C_3 1.499(10) . ? C43C_3 H43C_3 0.9800 . ? C53C_3 O53C_3 1.436(8) . ? C53C_3 C63C_3 1.487(10) . ? C53C_3 H53C_3 0.9800 . ? C63C_3 O63C_3 1.416(9) . ? C63C_3 H133_3 0.9700 . ? C63C_3 H134_3 0.9700 . ? C14C_3 O54C_3 1.396(8) . ? C14C_3 O43C_3 1.419(9) . ? C14C_3 C24C_3 1.494(11) . ? C14C_3 H14C_3 0.9800 . ? C24C_3 O24C_3 1.430(9) . ? C24C_3 C34C_3 1.494(10) . ? C24C_3 H24C_3 0.9800 . ? C34C_3 O34C_3 1.419(10) . ? C34C_3 C44C_3 1.525(9) . ? C34C_3 H34C_3 0.9800 . ? C44C_3 O44C_3 1.418(8) . ? C44C_3 C54C_3 1.499(11) . ? C44C_3 H44C_3 0.9800 . ? C54C_3 O54C_3 1.434(8) . ? C54C_3 C64C_3 1.516(9) . ? C54C_3 H54C_3 0.9800 . ? C64C_3 O64C_3 1.418(10) . ? C64C_3 H643_3 0.9700 . ? C64C_3 H644_3 0.9700 . ? C15C_3 O55C_3 1.404(9) . ? C15C_3 O44C_3 1.425(9) . ? C15C_3 C25C_3 1.512(11) . ? C15C_3 H15C_3 0.9800 . ? C25C_3 O25C_3 1.424(8) . ? C25C_3 C35C_3 1.509(11) . ? C25C_3 H25C_3 0.9800 . ? C35C_3 O35C_3 1.426(9) . ? C35C_3 C45C_3 1.497(9) . ? C35C_3 H35C_3 0.9800 . ? C45C_3 O45C_3 1.408(10) . ? C45C_3 C55C_3 1.530(10) . ? C45C_3 H45C_3 0.9800 . ? C55C_3 O55C_3 1.431(10) . ? C55C_3 C65C_3 1.511(10) . ? C55C_3 H55C_3 0.9800 . ? C65C_3 O65C_3 1.402(10) . ? C65C_3 H653_3 0.9700 . ? C65C_3 H654_3 0.9700 . ? C16C_3 O45C_3 1.397(9) . ? C16C_3 O56C_3 1.419(10) . ? C16C_3 C26C_3 1.512(11) . ? C16C_3 H16C_3 0.9800 . ? C26C_3 O26C_3 1.420(9) . ? C26C_3 C36C_3 1.492(12) . ? C26C_3 H26C_3 0.9800 . ? C36C_3 O36C_3 1.429(10) . ? C36C_3 C46C_3 1.526(11) . ? C36C_3 H36C_3 0.9800 . ? C46C_3 O46C_3 1.422(10) . ? C46C_3 C56C_3 1.502(11) . ? C46C_3 H46C_3 0.9800 . ? C56C_3 O56C_3 1.408(10) . ? C56C_3 C66C_3 1.499(12) . ? C56C_3 H56C_3 0.9800 . ? C66C_3 O66C_3 1.434(11) . ? C66C_3 H663_3 0.9700 . ? C66C_3 H664_3 0.9700 . ? C17C_3 O57C_3 1.396(10) . ? C17C_3 O46C_3 1.403(10) . ? C17C_3 C27C_3 1.496(12) . ? C17C_3 H17C_3 0.9800 . ? C27C_3 O27C_3 1.436(10) . ? C27C_3 C37C_3 1.496(11) . ? C27C_3 H27C_3 0.9800 . ? C37C_3 O37C_3 1.395(9) . ? C37C_3 C47C_3 1.504(11) . ? C37C_3 H37C_3 0.9800 . ? C47C_3 C57C_3 1.512(10) . ? C47C_3 H47C_3 0.9800 . ? C57C_3 O57C_3 1.444(8) . ? C57C_3 C67C_3 1.493(10) . ? C57C_3 H57C_3 0.9800 . ? C67C_3 O67C_3 1.418(10) . ? C67C_3 H673_3 0.9700 . ? C67C_3 H674_3 0.9700 . ? C1A_5 C5A_5 1.381(12) . ? C1A_5 C2A_5 1.396(12) . ? C1A_5 C6A_5 1.465(12) . ? C2A_5 C3A_5 1.381(12) . ? C2A_5 H2A_5 0.9300 . ? C3A_5 N1A_5 1.328(12) . ? C3A_5 H3A_5 0.9300 . ? C4A_5 N1A_5 1.325(12) . ? C4A_5 C5A_5 1.367(12) . ? C4A_5 H4A_5 0.9300 . ? C5A_5 H5A_5 0.9300 . ? C6A_5 N2A_5 1.267(12) . ? C6A_5 H6A_5 0.9300 . ? C7A_5 N3A_5 1.266(12) . ? C7A_5 C8A_5 1.474(12) . ? C7A_5 H7A_5 0.9300 . ? C8A_5 C9A_5 1.371(12) . ? C8A_5 C12A_5 1.375(12) . ? C9A_5 C10A_5 1.379(12) . ? C9A_5 H9A_5 0.9300 . ? C10A_5 N4A_5 1.333(12) . ? C10A_5 H10A_5 0.9300 . ? C11A_5 N4A_5 1.340(12) . ? C11A_5 C12A_5 1.379(12) . ? C11A_5 H11A_5 0.9300 . ? C12A_5 H12A_5 0.9300 . ? N2A_5 N3A_5 1.417(12) . ? C1B_5 C2B_5 1.384(13) . ? C1B_5 C5B_5 1.400(14) . ? C1B_5 C6B_5 1.456(13) . ? C2B_5 C3B_5 1.389(14) . ? C2B_5 H2B_5 0.9300 . ? C3B_5 N1B_5 1.340(14) . ? C3B_5 H3B_5 0.9300 . ? C4B_5 N1B_5 1.329(14) . ? C4B_5 C5B_5 1.390(14) . ? C4B_5 H4B_5 0.9300 . ? C5B_5 H5B_5 0.9300 . ? C6B_5 N2B_5 1.278(14) . ? C6B_5 H6B_5 0.9300 . ? C7B_5 N3B_5 1.277(14) . ? C7B_5 C8B_5 1.466(13) . ? C7B_5 H7B_5 0.9300 . ? C8B_5 C12B_5 1.387(13) . ? C8B_5 C9B_5 1.393(14) . ? C9B_5 C10B_5 1.394(14) . ? C9B_5 H9B_5 0.9300 . ? C10B_5 N4B_5 1.335(13) . ? C10B_5 H10B_5 0.9300 . ? C11B_5 N4B_5 1.345(13) . ? C11B_5 C12B_5 1.378(13) . ? C11B_5 H11B_5 0.9300 . ? C12B_5 H12B_5 0.9300 . ? N2B_5 N3B_5 1.408(14) . ? C1A_6 C5A_6 1.385(12) . ? C1A_6 C2A_6 1.386(12) . ? C1A_6 C6A_6 1.451(11) . ? C2A_6 C3A_6 1.398(11) . ? C2A_6 H2A_6 0.9300 . ? C3A_6 N1A_6 1.345(12) . ? C3A_6 H3A_6 0.9300 . ? C4A_6 N1A_6 1.332(12) . ? C4A_6 C5A_6 1.364(12) . ? C4A_6 H4A_6 0.9300 . ? C5A_6 H5A_6 0.9300 . ? C6A_6 N2A_6 1.273(11) . ? C6A_6 H6A_6 0.9300 . ? C7A_6 N3A_6 1.267(11) . ? C7A_6 C8A_6 1.452(11) . ? C7A_6 H7A_6 0.9300 . ? C8A_6 C12A_6 1.389(12) . ? C8A_6 C9A_6 1.389(12) . ? C9A_6 C10A_6 1.389(12) . ? C9A_6 H9A_6 0.9300 . ? C10A_6 N4A_6 1.306(12) . ? C10A_6 H10A_6 0.9300 . ? C11A_6 N4A_6 1.332(13) . ? C11A_6 C12A_6 1.390(13) . ? C11A_6 H11A_6 0.9300 . ? C12A_6 H12A_6 0.9300 . ? N2A_6 N3A_6 1.418(11) . ? C1B_6 C2B_6 1.386(14) . ? C1B_6 C5B_6 1.392(14) . ? C1B_6 C6B_6 1.462(14) . ? C2B_6 C3B_6 1.386(14) . ? C2B_6 H2B_6 0.9300 . ? C3B_6 N1B_6 1.332(14) . ? C3B_6 H3B_6 0.9300 . ? C4B_6 N1B_6 1.327(14) . ? C4B_6 C5B_6 1.385(14) . ? C4B_6 H4B_6 0.9300 . ? C5B_6 H5B_6 0.9300 . ? C6B_6 N2B_6 1.271(15) . ? C6B_6 H6B_6 0.9300 . ? C7B_6 N3B_6 1.258(15) . ? C7B_6 C8B_6 1.464(14) . ? C7B_6 H7B_6 0.9300 . ? C8B_6 C12B_6 1.383(14) . ? C8B_6 C9B_6 1.389(14) . ? C9B_6 C10B_6 1.388(14) . ? C9B_6 H9B_6 0.9300 . ? C10B_6 N4B_6 1.336(14) . ? C10B_6 H10B_6 0.9300 . ? C11B_6 N4B_6 1.342(14) . ? C11B_6 C12B_6 1.379(14) . ? C11B_6 H11B_6 0.9300 . ? C12B_6 H12B_6 0.9300 . ? N2B_6 N3B_6 1.411(15) . ? 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 O47A_1 C11A_1 O51A_1 112.8(6) . . ? O47A_1 C11A_1 C21A_1 108.3(6) . . ? O51A_1 C11A_1 C21A_1 108.5(6) . . ? O47A_1 C11A_1 H11A_1 109.1 . . ? O51A_1 C11A_1 H11A_1 109.1 . . ? C21A_1 C11A_1 H11A_1 109.1 . . ? O21A_1 C21A_1 C31A_1 111.0(6) . . ? O21A_1 C21A_1 C11A_1 109.2(6) . . ? C31A_1 C21A_1 C11A_1 109.9(6) . . ? O21A_1 C21A_1 H21A_1 108.9 . . ? C31A_1 C21A_1 H21A_1 108.9 . . ? C11A_1 C21A_1 H21A_1 108.9 . . ? O31A_1 C31A_1 C21A_1 110.7(6) . . ? O31A_1 C31A_1 C41A_1 108.8(6) . . ? C21A_1 C31A_1 C41A_1 108.3(6) . . ? O31A_1 C31A_1 H31A_1 109.7 . . ? C21A_1 C31A_1 H31A_1 109.7 . . ? C41A_1 C31A_1 H31A_1 109.7 . . ? O41A_1 C41A_1 C31A_1 107.4(6) . . ? O41A_1 C41A_1 C51A_1 108.4(6) . . ? C31A_1 C41A_1 C51A_1 110.4(6) . . ? O41A_1 C41A_1 H41A_1 110.2 . . ? C31A_1 C41A_1 H41A_1 110.2 . . ? C51A_1 C41A_1 H41A_1 110.2 . . ? O51A_1 C51A_1 C61A_1 106.1(6) . . ? O51A_1 C51A_1 C41A_1 110.0(6) . . ? C61A_1 C51A_1 C41A_1 112.5(6) . . ? O51A_1 C51A_1 H51A_1 109.4 . . ? C61A_1 C51A_1 H51A_1 109.4 . . ? C41A_1 C51A_1 H51A_1 109.4 . . ? OA61_1 C61A_1 O61A_1 104.9(15) . . ? OA61_1 C61A_1 C51A_1 111.6(14) . . ? O61A_1 C61A_1 C51A_1 107.6(7) . . ? OA61_1 C61A_1 H611_1 5.4 . . ? O61A_1 C61A_1 H611_1 110.2 . . ? C51A_1 C61A_1 H611_1 110.2 . . ? OA61_1 C61A_1 H612_1 112.2 . . ? O61A_1 C61A_1 H612_1 110.2 . . ? C51A_1 C61A_1 H612_1 110.2 . . ? H611_1 C61A_1 H612_1 108.5 . . ? C11A_1 O47A_1 C47A_1 117.4(6) . . ? C11A_1 O51A_1 C51A_1 115.8(6) . . ? O52A_1 C12A_1 O41A_1 111.4(6) . . ? O52A_1 C12A_1 C22A_1 109.5(6) . . ? O41A_1 C12A_1 C22A_1 107.1(6) . . ? O52A_1 C12A_1 H12A_1 109.6 . . ? O41A_1 C12A_1 H12A_1 109.6 . . ? C22A_1 C12A_1 H12A_1 109.6 . . ? O22A_1 C22A_1 C32A_1 113.1(6) . . ? O22A_1 C22A_1 C12A_1 108.9(6) . . ? C32A_1 C22A_1 C12A_1 109.5(6) . . ? O22A_1 C22A_1 H22A_1 108.4 . . ? C32A_1 C22A_1 H22A_1 108.4 . . ? C12A_1 C22A_1 H22A_1 108.4 . . ? O32A_1 C32A_1 C22A_1 110.2(6) . . ? O32A_1 C32A_1 C42A_1 109.3(6) . . ? C22A_1 C32A_1 C42A_1 110.5(6) . . ? O32A_1 C32A_1 H32A_1 108.9 . . ? C22A_1 C32A_1 H32A_1 108.9 . . ? C42A_1 C32A_1 H32A_1 108.9 . . ? O42A_1 C42A_1 C52A_1 110.5(6) . . ? O42A_1 C42A_1 C32A_1 106.8(6) . . ? C52A_1 C42A_1 C32A_1 109.4(6) . . ? O42A_1 C42A_1 H42A_1 110.0 . . ? C52A_1 C42A_1 H42A_1 110.0 . . ? C32A_1 C42A_1 H42A_1 110.0 . . ? O52A_1 C52A_1 C62A_1 106.3(6) . . ? O52A_1 C52A_1 C42A_1 112.5(6) . . ? C62A_1 C52A_1 C42A_1 112.0(6) . . ? O52A_1 C52A_1 H52A_1 108.7 . . ? C62A_1 C52A_1 H52A_1 108.7 . . ? C42A_1 C52A_1 H52A_1 108.7 . . ? O62A_1 C62A_1 C52A_1 112.1(7) . . ? O62A_1 C62A_1 H621_1 109.2 . . ? C52A_1 C62A_1 H621_1 109.2 . . ? O62A_1 C62A_1 H622_1 109.2 . . ? C52A_1 C62A_1 H622_1 109.2 . . ? H621_1 C62A_1 H622_1 107.9 . . ? C12A_1 O41A_1 C41A_1 118.7(6) . . ? C12A_1 O52A_1 C52A_1 113.1(6) . . ? O53A_1 C13A_1 O42A_1 110.6(6) . . ? O53A_1 C13A_1 C23A_1 109.7(7) . . ? O42A_1 C13A_1 C23A_1 108.0(6) . . ? O53A_1 C13A_1 H13A_1 109.5 . . ? O42A_1 C13A_1 H13A_1 109.5 . . ? C23A_1 C13A_1 H13A_1 109.5 . . ? O23A_1 C23A_1 C33A_1 109.6(6) . . ? O23A_1 C23A_1 C13A_1 109.1(7) . . ? C33A_1 C23A_1 C13A_1 110.2(6) . . ? O23A_1 C23A_1 H23A_1 109.3 . . ? C33A_1 C23A_1 H23A_1 109.3 . . ? C13A_1 C23A_1 H23A_1 109.3 . . ? O33A_1 C33A_1 C43A_1 107.8(6) . . ? O33A_1 C33A_1 C23A_1 110.9(6) . . ? C43A_1 C33A_1 C23A_1 111.0(6) . . ? O33A_1 C33A_1 H33A_1 109.0 . . ? C43A_1 C33A_1 H33A_1 109.0 . . ? C23A_1 C33A_1 H33A_1 109.0 . . ? O43A_1 C43A_1 C33A_1 108.8(6) . . ? O43A_1 C43A_1 C53A_1 108.9(6) . . ? C33A_1 C43A_1 C53A_1 110.1(7) . . ? O43A_1 C43A_1 H43A_1 109.6 . . ? C33A_1 C43A_1 H43A_1 109.6 . . ? C53A_1 C43A_1 H43A_1 109.6 . . ? O53A_1 C53A_1 C43A_1 109.4(6) . . ? O53A_1 C53A_1 C63A_1 108.2(7) . . ? C43A_1 C53A_1 C63A_1 114.0(8) . . ? O53A_1 C53A_1 H53A_1 108.4 . . ? C43A_1 C53A_1 H53A_1 108.4 . . ? C63A_1 C53A_1 H53A_1 108.4 . . ? O63A_1 C63A_1 C53A_1 111.7(9) . . ? O63A_1 C63A_1 H631_1 109.3 . . ? C53A_1 C63A_1 H631_1 109.3 . . ? O63A_1 C63A_1 H632_1 109.3 . . ? C53A_1 C63A_1 H632_1 109.3 . . ? H631_1 C63A_1 H632_1 107.9 . . ? C42A_1 O42A_1 C13A_1 118.1(6) . . ? C13A_1 O53A_1 C53A_1 112.8(6) . . ? O54A_1 C14A_1 O43A_1 109.9(7) . . ? O54A_1 C14A_1 C24A_1 111.3(7) . . ? O43A_1 C14A_1 C24A_1 109.1(7) . . ? O54A_1 C14A_1 H14A_1 108.8 . . ? O43A_1 C14A_1 H14A_1 108.8 . . ? C24A_1 C14A_1 H14A_1 108.8 . . ? O24A_1 C24A_1 C14A_1 111.9(7) . . ? O24A_1 C24A_1 C34A_1 111.3(6) . . ? C14A_1 C24A_1 C34A_1 110.5(7) . . ? O24A_1 C24A_1 H24A_1 107.6 . . ? C14A_1 C24A_1 H24A_1 107.6 . . ? C34A_1 C24A_1 H24A_1 107.6 . . ? O34A_1 C34A_1 C44A_1 111.9(7) . . ? O34A_1 C34A_1 C24A_1 108.1(7) . . ? C44A_1 C34A_1 C24A_1 107.7(6) . . ? O34A_1 C34A_1 H34A_1 109.7 . . ? C44A_1 C34A_1 H34A_1 109.7 . . ? C24A_1 C34A_1 H34A_1 109.7 . . ? O44A_1 C44A_1 C34A_1 108.8(6) . . ? O44A_1 C44A_1 C54A_1 109.7(7) . . ? C34A_1 C44A_1 C54A_1 109.0(7) . . ? O44A_1 C44A_1 H44A_1 109.7 . . ? C34A_1 C44A_1 H44A_1 109.7 . . ? C54A_1 C44A_1 H44A_1 109.7 . . ? O54A_1 C54A_1 C64A_1 107.0(6) . . ? O54A_1 C54A_1 C44A_1 110.5(7) . . ? C64A_1 C54A_1 C44A_1 113.3(7) . . ? O54A_1 C54A_1 H54A_1 108.6 . . ? C64A_1 C54A_1 H54A_1 108.6 . . ? C44A_1 C54A_1 H54A_1 108.6 . . ? O64A_1 C64A_1 OA64_1 110.9(11) . . ? O64A_1 C64A_1 C54A_1 113.8(9) . . ? OA64_1 C64A_1 C54A_1 110.4(11) . . ? O64A_1 C64A_1 H641_1 108.8 . . ? OA64_1 C64A_1 H641_1 4.0 . . ? C54A_1 C64A_1 H641_1 108.8 . . ? O64A_1 C64A_1 H642_1 108.8 . . ? OA64_1 C64A_1 H642_1 103.6 . . ? C54A_1 C64A_1 H642_1 108.8 . . ? H641_1 C64A_1 H642_1 107.7 . . ? C43A_1 O43A_1 C14A_1 117.9(6) . . ? C14A_1 O54A_1 C54A_1 115.1(6) . . ? O55A_1 C15A_1 O44A_1 110.2(6) . . ? O55A_1 C15A_1 C25A_1 109.3(6) . . ? O44A_1 C15A_1 C25A_1 109.2(6) . . ? O55A_1 C15A_1 H15A_1 109.4 . . ? O44A_1 C15A_1 H15A_1 109.4 . . ? C25A_1 C15A_1 H15A_1 109.4 . . ? O25A_1 C25A_1 C15A_1 110.0(6) . . ? O25A_1 C25A_1 C35A_1 109.2(6) . . ? C15A_1 C25A_1 C35A_1 111.4(7) . . ? O25A_1 C25A_1 H25A_1 108.8 . . ? C15A_1 C25A_1 H25A_1 108.8 . . ? C35A_1 C25A_1 H25A_1 108.8 . . ? O35A_1 C35A_1 C25A_1 111.9(6) . . ? O35A_1 C35A_1 C45A_1 109.0(6) . . ? C25A_1 C35A_1 C45A_1 108.2(6) . . ? O35A_1 C35A_1 H35A_1 109.2 . . ? C25A_1 C35A_1 H35A_1 109.2 . . ? C45A_1 C35A_1 H35A_1 109.2 . . ? O45A_1 C45A_1 C55A_1 109.1(6) . . ? O45A_1 C45A_1 C35A_1 104.8(6) . . ? C55A_1 C45A_1 C35A_1 111.3(6) . . ? O45A_1 C45A_1 H45A_1 110.5 . . ? C55A_1 C45A_1 H45A_1 110.5 . . ? C35A_1 C45A_1 H45A_1 110.5 . . ? O55A_1 C55A_1 C65A_1 106.2(6) . . ? O55A_1 C55A_1 C45A_1 110.3(6) . . ? C65A_1 C55A_1 C45A_1 113.0(6) . . ? O55A_1 C55A_1 H55A_1 109.1 . . ? C65A_1 C55A_1 H55A_1 109.1 . . ? C45A_1 C55A_1 H55A_1 109.1 . . ? O65A_1 C65A_1 C55A_1 110.7(7) . . ? O65A_1 C65A_1 H651_1 109.5 . . ? C55A_1 C65A_1 H651_1 109.5 . . ? O65A_1 C65A_1 H652_1 109.5 . . ? C55A_1 C65A_1 H652_1 109.5 . . ? H651_1 C65A_1 H652_1 108.1 . . ? C44A_1 O44A_1 C15A_1 116.5(6) . . ? C15A_1 O55A_1 C55A_1 114.8(6) . . ? O56A_1 C16A_1 O45A_1 110.2(6) . . ? O56A_1 C16A_1 C26A_1 110.6(7) . . ? O45A_1 C16A_1 C26A_1 109.2(6) . . ? O56A_1 C16A_1 H16A_1 108.9 . . ? O45A_1 C16A_1 H16A_1 108.9 . . ? C26A_1 C16A_1 H16A_1 108.9 . . ? O26A_1 C26A_1 C16A_1 112.2(7) . . ? O26A_1 C26A_1 C36A_1 110.5(6) . . ? C16A_1 C26A_1 C36A_1 108.9(6) . . ? O26A_1 C26A_1 H26A_1 108.4 . . ? C16A_1 C26A_1 H26A_1 108.4 . . ? C36A_1 C26A_1 H26A_1 108.4 . . ? O36A_1 C36A_1 C46A_1 110.6(7) . . ? O36A_1 C36A_1 C26A_1 109.6(6) . . ? C46A_1 C36A_1 C26A_1 109.3(5) . . ? O36A_1 C36A_1 H36A_1 109.1 . . ? C46A_1 C36A_1 H36A_1 109.1 . . ? C26A_1 C36A_1 H36A_1 109.1 . . ? O46A_1 C46A_1 C36A_1 106.2(5) . . ? O46A_1 C46A_1 C56A_1 109.4(6) . . ? C36A_1 C46A_1 C56A_1 113.1(7) . . ? O46A_1 C46A_1 H46A_1 109.3 . . ? C36A_1 C46A_1 H46A_1 109.3 . . ? C56A_1 C46A_1 H46A_1 109.3 . . ? O56A_1 C56A_1 C46A_1 110.1(7) . . ? O56A_1 C56A_1 C66A_1 106.5(6) . . ? C46A_1 C56A_1 C66A_1 113.4(7) . . ? O56A_1 C56A_1 H56A_1 108.9 . . ? C46A_1 C56A_1 H56A_1 108.9 . . ? C66A_1 C56A_1 H56A_1 108.9 . . ? O66A_1 C66A_1 OA66_1 96.0(12) . . ? O66A_1 C66A_1 C56A_1 114.7(9) . . ? OA66_1 C66A_1 C56A_1 108.6(13) . . ? O66A_1 C66A_1 H661_1 108.6 . . ? OA66_1 C66A_1 H661_1 14.8 . . ? C56A_1 C66A_1 H661_1 108.6 . . ? O66A_1 C66A_1 H662_1 108.6 . . ? OA66_1 C66A_1 H662_1 120.2 . . ? C56A_1 C66A_1 H662_1 108.6 . . ? H661_1 C66A_1 H662_1 107.6 . . ? C16A_1 O45A_1 C45A_1 119.2(6) . . ? C16A_1 O56A_1 C56A_1 113.0(5) . . ? O46A_1 C17A_1 O57A_1 110.7(6) . . ? O46A_1 C17A_1 C27A_1 107.6(6) . . ? O57A_1 C17A_1 C27A_1 110.4(7) . . ? O46A_1 C17A_1 H17A_1 109.3 . . ? O57A_1 C17A_1 H17A_1 109.3 . . ? C27A_1 C17A_1 H17A_1 109.3 . . ? O27A_1 C27A_1 C17A_1 109.2(6) . . ? O27A_1 C27A_1 C37A_1 110.8(6) . . ? C17A_1 C27A_1 C37A_1 111.0(6) . . ? O27A_1 C27A_1 H27A_1 108.6 . . ? C17A_1 C27A_1 H27A_1 108.6 . . ? C37A_1 C27A_1 H27A_1 108.6 . . ? O37A_1 C37A_1 C47A_1 111.1(7) . . ? O37A_1 C37A_1 C27A_1 109.7(6) . . ? C47A_1 C37A_1 C27A_1 108.4(6) . . ? O37A_1 C37A_1 H37A_1 109.2 . . ? C47A_1 C37A_1 H37A_1 109.2 . . ? C27A_1 C37A_1 H37A_1 109.2 . . ? O47A_1 C47A_1 C37A_1 108.7(5) . . ? O47A_1 C47A_1 C57A_1 110.2(6) . . ? C37A_1 C47A_1 C57A_1 108.6(7) . . ? O47A_1 C47A_1 H47A_1 109.8 . . ? C37A_1 C47A_1 H47A_1 109.8 . . ? C57A_1 C47A_1 H47A_1 109.8 . . ? O57A_1 C57A_1 C67A_1 107.2(7) . . ? O57A_1 C57A_1 C47A_1 108.2(6) . . ? C67A_1 C57A_1 C47A_1 113.9(8) . . ? O57A_1 C57A_1 H57A_1 109.2 . . ? C67A_1 C57A_1 H57A_1 109.2 . . ? C47A_1 C57A_1 H57A_1 109.2 . . ? O67A_1 C67A_1 C57A_1 104.9(9) . . ? O67A_1 C67A_1 H671_1 110.8 . . ? C57A_1 C67A_1 H671_1 110.8 . . ? O67A_1 C67A_1 H672_1 110.8 . . ? C57A_1 C67A_1 H672_1 110.8 . . ? H671_1 C67A_1 H672_1 108.8 . . ? C17A_1 O46A_1 C46A_1 118.2(5) . . ? C17A_1 O57A_1 C57A_1 113.7(5) . . ? O51B_2 C11B_2 O47B_2 110.4(6) . . ? O51B_2 C11B_2 C21B_2 110.0(6) . . ? O47B_2 C11B_2 C21B_2 107.8(6) . . ? O51B_2 C11B_2 H11B_2 109.5 . . ? O47B_2 C11B_2 H11B_2 109.5 . . ? C21B_2 C11B_2 H11B_2 109.5 . . ? O21B_2 C21B_2 C31B_2 111.2(6) . . ? O21B_2 C21B_2 C11B_2 108.8(6) . . ? C31B_2 C21B_2 C11B_2 111.7(6) . . ? O21B_2 C21B_2 H21B_2 108.4 . . ? C31B_2 C21B_2 H21B_2 108.4 . . ? C11B_2 C21B_2 H21B_2 108.4 . . ? O31B_2 C31B_2 C21B_2 110.0(6) . . ? O31B_2 C31B_2 C41B_2 110.0(5) . . ? C21B_2 C31B_2 C41B_2 109.7(6) . . ? O31B_2 C31B_2 H31B_2 109.0 . . ? C21B_2 C31B_2 H31B_2 109.0 . . ? C41B_2 C31B_2 H31B_2 109.0 . . ? O41B_2 C41B_2 C31B_2 108.9(5) . . ? O41B_2 C41B_2 C51B_2 111.1(6) . . ? C31B_2 C41B_2 C51B_2 106.7(5) . . ? O41B_2 C41B_2 H41B_2 110.0 . . ? C31B_2 C41B_2 H41B_2 110.0 . . ? C51B_2 C41B_2 H41B_2 110.0 . . ? O51B_2 C51B_2 C61B_2 105.2(5) . . ? O51B_2 C51B_2 C41B_2 109.1(6) . . ? C61B_2 C51B_2 C41B_2 113.8(6) . . ? O51B_2 C51B_2 H51B_2 109.5 . . ? C61B_2 C51B_2 H51B_2 109.5 . . ? C41B_2 C51B_2 H51B_2 109.5 . . ? O61B_2 C61B_2 C51B_2 111.2(6) . . ? O61B_2 C61B_2 H625_2 109.4 . . ? C51B_2 C61B_2 H625_2 109.4 . . ? O61B_2 C61B_2 H626_2 109.4 . . ? C51B_2 C61B_2 H626_2 109.4 . . ? H625_2 C61B_2 H626_2 108.0 . . ? C11B_2 O47B_2 C47B_2 116.7(6) . . ? C11B_2 O51B_2 C51B_2 115.2(5) . . ? O41B_2 C12B_2 O52B_2 109.8(5) . . ? O41B_2 C12B_2 C22B_2 108.4(5) . . ? O52B_2 C12B_2 C22B_2 110.3(6) . . ? O41B_2 C12B_2 H12B_2 109.4 . . ? O52B_2 C12B_2 H12B_2 109.4 . . ? C22B_2 C12B_2 H12B_2 109.4 . . ? O22B_2 C22B_2 C12B_2 109.7(6) . . ? O22B_2 C22B_2 C32B_2 110.1(6) . . ? C12B_2 C22B_2 C32B_2 109.6(6) . . ? O22B_2 C22B_2 H22B_2 109.2 . . ? C12B_2 C22B_2 H22B_2 109.2 . . ? C32B_2 C22B_2 H22B_2 109.2 . . ? O32B_2 C32B_2 C22B_2 111.9(5) . . ? O32B_2 C32B_2 C42B_2 107.1(6) . . ? C22B_2 C32B_2 C42B_2 109.8(5) . . ? O32B_2 C32B_2 H32B_2 109.3 . . ? C22B_2 C32B_2 H32B_2 109.3 . . ? C42B_2 C32B_2 H32B_2 109.3 . . ? O42B_2 C42B_2 C52B_2 108.2(5) . . ? O42B_2 C42B_2 C32B_2 105.4(5) . . ? C52B_2 C42B_2 C32B_2 110.4(6) . . ? O42B_2 C42B_2 H42B_2 110.9 . . ? C52B_2 C42B_2 H42B_2 110.9 . . ? C32B_2 C42B_2 H42B_2 110.9 . . ? O52B_2 C52B_2 C62B_2 107.3(5) . . ? O52B_2 C52B_2 C42B_2 109.8(5) . . ? C62B_2 C52B_2 C42B_2 112.3(6) . . ? O52B_2 C52B_2 H52B_2 109.1 . . ? C62B_2 C52B_2 H52B_2 109.1 . . ? C42B_2 C52B_2 H52B_2 109.1 . . ? O62B_2 C62B_2 C52B_2 112.6(6) . . ? O62B_2 C62B_2 H623_2 109.1 . . ? C52B_2 C62B_2 H623_2 109.1 . . ? O62B_2 C62B_2 H624_2 109.1 . . ? C52B_2 C62B_2 H624_2 109.1 . . ? H623_2 C62B_2 H624_2 107.8 . . ? C12B_2 O41B_2 C41B_2 118.2(5) . . ? C12B_2 O52B_2 C52B_2 113.8(5) . . ? O42B_2 C13B_2 O53B_2 111.0(5) . . ? O42B_2 C13B_2 C23B_2 107.8(6) . . ? O53B_2 C13B_2 C23B_2 110.9(6) . . ? O42B_2 C13B_2 H13B_2 109.0 . . ? O53B_2 C13B_2 H13B_2 109.0 . . ? C23B_2 C13B_2 H13B_2 109.0 . . ? O23B_2 C23B_2 C13B_2 110.9(6) . . ? O23B_2 C23B_2 C33B_2 112.1(6) . . ? C13B_2 C23B_2 C33B_2 108.6(5) . . ? O23B_2 C23B_2 H23B_2 108.4 . . ? C13B_2 C23B_2 H23B_2 108.4 . . ? C33B_2 C23B_2 H23B_2 108.4 . . ? O33B_2 C33B_2 C43B_2 109.7(6) . . ? O33B_2 C33B_2 C23B_2 108.6(5) . . ? C43B_2 C33B_2 C23B_2 107.6(6) . . ? O33B_2 C33B_2 H33B_2 110.3 . . ? C43B_2 C33B_2 H33B_2 110.3 . . ? C23B_2 C33B_2 H33B_2 110.3 . . ? O43B_2 C43B_2 C53B_2 109.4(5) . . ? O43B_2 C43B_2 C33B_2 107.1(6) . . ? C53B_2 C43B_2 C33B_2 109.8(6) . . ? O43B_2 C43B_2 H43B_2 110.2 . . ? C53B_2 C43B_2 H43B_2 110.2 . . ? C33B_2 C43B_2 H43B_2 110.2 . . ? O53B_2 C53B_2 C43B_2 109.7(5) . . ? O53B_2 C53B_2 C63B_2 105.1(5) . . ? C43B_2 C53B_2 C63B_2 112.7(6) . . ? O53B_2 C53B_2 H53B_2 109.7 . . ? C43B_2 C53B_2 H53B_2 109.7 . . ? C63B_2 C53B_2 H53B_2 109.7 . . ? O63B_2 C63B_2 C53B_2 109.3(6) . . ? O63B_2 C63B_2 H635_2 109.8 . . ? C53B_2 C63B_2 H635_2 109.8 . . ? O63B_2 C63B_2 H636_2 109.8 . . ? C53B_2 C63B_2 H636_2 109.8 . . ? H635_2 C63B_2 H636_2 108.3 . . ? C13B_2 O42B_2 C42B_2 119.6(5) . . ? C13B_2 O53B_2 C53B_2 112.9(5) . . ? O43B_2 C14B_2 O54B_2 111.3(6) . . ? O43B_2 C14B_2 C24B_2 108.5(6) . . ? O54B_2 C14B_2 C24B_2 109.9(5) . . ? O43B_2 C14B_2 H14B_2 109.0 . . ? O54B_2 C14B_2 H14B_2 109.0 . . ? C24B_2 C14B_2 H14B_2 109.0 . . ? O24B_2 C24B_2 C34B_2 111.1(6) . . ? O24B_2 C24B_2 C14B_2 108.6(5) . . ? C34B_2 C24B_2 C14B_2 109.5(6) . . ? O24B_2 C24B_2 H24B_2 109.2 . . ? C34B_2 C24B_2 H24B_2 109.2 . . ? C14B_2 C24B_2 H24B_2 109.2 . . ? O34B_2 C34B_2 C24B_2 110.8(6) . . ? O34B_2 C34B_2 C44B_2 108.6(5) . . ? C24B_2 C34B_2 C44B_2 109.7(6) . . ? O34B_2 C34B_2 H34B_2 109.2 . . ? C24B_2 C34B_2 H34B_2 109.2 . . ? C44B_2 C34B_2 H34B_2 109.2 . . ? O44B_2 C44B_2 C54B_2 109.1(5) . . ? O44B_2 C44B_2 C34B_2 108.3(6) . . ? C54B_2 C44B_2 C34B_2 110.0(5) . . ? O44B_2 C44B_2 H44B_2 109.8 . . ? C54B_2 C44B_2 H44B_2 109.8 . . ? C34B_2 C44B_2 H44B_2 109.8 . . ? O54B_2 C54B_2 C44B_2 110.6(5) . . ? O54B_2 C54B_2 C64B_2 105.0(6) . . ? C44B_2 C54B_2 C64B_2 113.3(6) . . ? O54B_2 C54B_2 H54B_2 109.3 . . ? C44B_2 C54B_2 H54B_2 109.3 . . ? C64B_2 C54B_2 H54B_2 109.3 . . ? O64B_2 C64B_2 C54B_2 112.6(6) . . ? O64B_2 C64B_2 H645_2 109.1 . . ? C54B_2 C64B_2 H645_2 109.1 . . ? O64B_2 C64B_2 H646_2 109.1 . . ? C54B_2 C64B_2 H646_2 109.1 . . ? H645_2 C64B_2 H646_2 107.8 . . ? C14B_2 O43B_2 C43B_2 116.1(6) . . ? C14B_2 O54B_2 C54B_2 115.0(5) . . ? O55B_2 C15B_2 O44B_2 110.9(5) . . ? O55B_2 C15B_2 C25B_2 110.7(6) . . ? O44B_2 C15B_2 C25B_2 107.7(6) . . ? O55B_2 C15B_2 H15B_2 109.2 . . ? O44B_2 C15B_2 H15B_2 109.2 . . ? C25B_2 C15B_2 H15B_2 109.2 . . ? O25B_2 C25B_2 C35B_2 113.2(6) . . ? O25B_2 C25B_2 C15B_2 110.5(6) . . ? C35B_2 C25B_2 C15B_2 110.7(6) . . ? O25B_2 C25B_2 H25B_2 107.4 . . ? C35B_2 C25B_2 H25B_2 107.4 . . ? C15B_2 C25B_2 H25B_2 107.4 . . ? O35B_2 C35B_2 C25B_2 109.7(6) . . ? O35B_2 C35B_2 C45B_2 109.8(6) . . ? C25B_2 C35B_2 C45B_2 108.9(6) . . ? O35B_2 C35B_2 H35B_2 109.5 . . ? C25B_2 C35B_2 H35B_2 109.5 . . ? C45B_2 C35B_2 H35B_2 109.5 . . ? O45B_2 C45B_2 C35B_2 106.8(6) . . ? O45B_2 C45B_2 C55B_2 110.8(6) . . ? C35B_2 C45B_2 C55B_2 110.1(6) . . ? O45B_2 C45B_2 H45B_2 109.7 . . ? C35B_2 C45B_2 H45B_2 109.7 . . ? C55B_2 C45B_2 H45B_2 109.7 . . ? O55B_2 C55B_2 C65B_2 106.5(6) . . ? O55B_2 C55B_2 C45B_2 110.6(6) . . ? C65B_2 C55B_2 C45B_2 112.0(6) . . ? O55B_2 C55B_2 H55B_2 109.2 . . ? C65B_2 C55B_2 H55B_2 109.2 . . ? C45B_2 C55B_2 H55B_2 109.2 . . ? O65B_2 C65B_2 C55B_2 108.4(7) . . ? O65B_2 C65B_2 OB65_2 121.8(10) . . ? C55B_2 C65B_2 OB65_2 107.0(8) . . ? O65B_2 C65B_2 H655_2 110.0 . . ? C55B_2 C65B_2 H655_2 110.0 . . ? OB65_2 C65B_2 H655_2 99.0 . . ? O65B_2 C65B_2 H656_2 110.0 . . ? C55B_2 C65B_2 H656_2 110.0 . . ? OB65_2 C65B_2 H656_2 12.4 . . ? H655_2 C65B_2 H656_2 108.4 . . ? C15B_2 O44B_2 C44B_2 118.4(6) . . ? C15B_2 O55B_2 C55B_2 114.7(5) . . ? O45B_2 C16B_2 O56B_2 111.3(5) . . ? O45B_2 C16B_2 C26B_2 108.1(5) . . ? O56B_2 C16B_2 C26B_2 109.8(6) . . ? O45B_2 C16B_2 H16B_2 109.2 . . ? O56B_2 C16B_2 H16B_2 109.2 . . ? C26B_2 C16B_2 H16B_2 109.2 . . ? O26B_2 C26B_2 C36B_2 110.7(5) . . ? O26B_2 C26B_2 C16B_2 110.0(6) . . ? C36B_2 C26B_2 C16B_2 110.8(6) . . ? O26B_2 C26B_2 H26B_2 108.4 . . ? C36B_2 C26B_2 H26B_2 108.4 . . ? C16B_2 C26B_2 H26B_2 108.4 . . ? O36B_2 C36B_2 C46B_2 108.9(6) . . ? O36B_2 C36B_2 C26B_2 111.9(6) . . ? C46B_2 C36B_2 C26B_2 110.4(5) . . ? O36B_2 C36B_2 H36B_2 108.6 . . ? C46B_2 C36B_2 H36B_2 108.6 . . ? C26B_2 C36B_2 H36B_2 108.6 . . ? O46B_2 C46B_2 C36B_2 108.0(5) . . ? O46B_2 C46B_2 C56B_2 109.9(5) . . ? C36B_2 C46B_2 C56B_2 111.0(6) . . ? O46B_2 C46B_2 H46B_2 109.3 . . ? C36B_2 C46B_2 H46B_2 109.3 . . ? C56B_2 C46B_2 H46B_2 109.3 . . ? O56B_2 C56B_2 C66B_2 108.0(5) . . ? O56B_2 C56B_2 C46B_2 110.1(5) . . ? C66B_2 C56B_2 C46B_2 111.7(6) . . ? O56B_2 C56B_2 H56B_2 109.0 . . ? C66B_2 C56B_2 H56B_2 109.0 . . ? C46B_2 C56B_2 H56B_2 109.0 . . ? O66B_2 C66B_2 C56B_2 111.5(7) . . ? O66B_2 C66B_2 H665_2 109.3 . . ? C56B_2 C66B_2 H665_2 109.3 . . ? O66B_2 C66B_2 H666_2 109.3 . . ? C56B_2 C66B_2 H666_2 109.3 . . ? H665_2 C66B_2 H666_2 108.0 . . ? C16B_2 O45B_2 C45B_2 118.2(5) . . ? C56B_2 O56B_2 C16B_2 113.6(5) . . ? O46B_2 C17B_2 O57B_2 111.5(6) . . ? O46B_2 C17B_2 C27B_2 106.6(5) . . ? O57B_2 C17B_2 C27B_2 110.0(5) . . ? O46B_2 C17B_2 H17B_2 109.6 . . ? O57B_2 C17B_2 H17B_2 109.6 . . ? C27B_2 C17B_2 H17B_2 109.6 . . ? O27B_2 C27B_2 C37B_2 111.9(5) . . ? O27B_2 C27B_2 C17B_2 110.7(5) . . ? C37B_2 C27B_2 C17B_2 109.0(6) . . ? O27B_2 C27B_2 H27B_2 108.4 . . ? C37B_2 C27B_2 H27B_2 108.4 . . ? C17B_2 C27B_2 H27B_2 108.4 . . ? O37B_2 C37B_2 C27B_2 109.5(6) . . ? O37B_2 C37B_2 C47B_2 109.4(6) . . ? C27B_2 C37B_2 C47B_2 109.0(5) . . ? O37B_2 C37B_2 H37B_2 109.6 . . ? C27B_2 C37B_2 H37B_2 109.6 . . ? C47B_2 C37B_2 H37B_2 109.6 . . ? O47B_2 C47B_2 C37B_2 107.0(5) . . ? O47B_2 C47B_2 C57B_2 107.9(6) . . ? C37B_2 C47B_2 C57B_2 112.1(6) . . ? O47B_2 C47B_2 H47B_2 109.9 . . ? C37B_2 C47B_2 H47B_2 109.9 . . ? C57B_2 C47B_2 H47B_2 109.9 . . ? O57B_2 C57B_2 C47B_2 110.7(6) . . ? O57B_2 C57B_2 C67B_2 105.2(5) . . ? C47B_2 C57B_2 C67B_2 112.8(6) . . ? O57B_2 C57B_2 H57B_2 109.4 . . ? C47B_2 C57B_2 H57B_2 109.4 . . ? C67B_2 C57B_2 H57B_2 109.4 . . ? O67B_2 C67B_2 C57B_2 111.4(6) . . ? O67B_2 C67B_2 H615_2 109.3 . . ? C57B_2 C67B_2 H615_2 109.3 . . ? O67B_2 C67B_2 H616_2 109.3 . . ? C57B_2 C67B_2 H616_2 109.3 . . ? H615_2 C67B_2 H616_2 108.0 . . ? C17B_2 O46B_2 C46B_2 119.1(5) . . ? C17B_2 O57B_2 C57B_2 113.6(5) . . ? O51C_3 C11C_3 O47C_3 109.4(6) . . ? O51C_3 C11C_3 C21C_3 110.3(5) . . ? O47C_3 C11C_3 C21C_3 108.6(6) . . ? O51C_3 C11C_3 H11C_3 109.5 . . ? O47C_3 C11C_3 H11C_3 109.5 . . ? C21C_3 C11C_3 H11C_3 109.5 . . ? O21C_3 C21C_3 C31C_3 111.9(6) . . ? O21C_3 C21C_3 C11C_3 106.9(6) . . ? C31C_3 C21C_3 C11C_3 110.8(7) . . ? O21C_3 C21C_3 H21C_3 109.1 . . ? C31C_3 C21C_3 H21C_3 109.1 . . ? C11C_3 C21C_3 H21C_3 109.1 . . ? O31C_3 C31C_3 C21C_3 109.9(6) . . ? O31C_3 C31C_3 C41C_3 109.8(5) . . ? C21C_3 C31C_3 C41C_3 109.5(6) . . ? O31C_3 C31C_3 H31C_3 109.2 . . ? C21C_3 C31C_3 H31C_3 109.2 . . ? C41C_3 C31C_3 H31C_3 109.2 . . ? O41C_3 C41C_3 C31C_3 107.1(6) . . ? O41C_3 C41C_3 C51C_3 109.1(6) . . ? C31C_3 C41C_3 C51C_3 108.0(5) . . ? O41C_3 C41C_3 H41C_3 110.8 . . ? C31C_3 C41C_3 H41C_3 110.8 . . ? C51C_3 C41C_3 H41C_3 110.8 . . ? O51C_3 C51C_3 C61C_3 106.3(6) . . ? O51C_3 C51C_3 C41C_3 108.5(6) . . ? C61C_3 C51C_3 C41C_3 113.3(6) . . ? O51C_3 C51C_3 H51C_3 109.6 . . ? C61C_3 C51C_3 H51C_3 109.6 . . ? C41C_3 C51C_3 H51C_3 109.6 . . ? O61C_3 C61C_3 C51C_3 110.3(6) . . ? O61C_3 C61C_3 H613_3 109.6 . . ? C51C_3 C61C_3 H613_3 109.6 . . ? O61C_3 C61C_3 H614_3 109.6 . . ? C51C_3 C61C_3 H614_3 109.6 . . ? H613_3 C61C_3 H614_3 108.1 . . ? C47C_3 O47C_3 C11C_3 117.5(6) . . ? C11C_3 O51C_3 C51C_3 114.6(5) . . ? O41C_3 C12C_3 O52C_3 109.5(6) . . ? O41C_3 C12C_3 C22C_3 107.6(6) . . ? O52C_3 C12C_3 C22C_3 109.3(6) . . ? O41C_3 C12C_3 H12C_3 110.1 . . ? O52C_3 C12C_3 H12C_3 110.1 . . ? C22C_3 C12C_3 H12C_3 110.1 . . ? O22C_3 C22C_3 C32C_3 111.6(6) . . ? O22C_3 C22C_3 C12C_3 107.2(6) . . ? C32C_3 C22C_3 C12C_3 110.0(6) . . ? O22C_3 C22C_3 H22C_3 109.3 . . ? C32C_3 C22C_3 H22C_3 109.3 . . ? C12C_3 C22C_3 H22C_3 109.3 . . ? O32C_3 C32C_3 C22C_3 110.1(6) . . ? O32C_3 C32C_3 C42C_3 108.8(5) . . ? C22C_3 C32C_3 C42C_3 112.5(6) . . ? O32C_3 C32C_3 H32C_3 108.4 . . ? C22C_3 C32C_3 H32C_3 108.4 . . ? C42C_3 C32C_3 H32C_3 108.4 . . ? O42C_3 C42C_3 C32C_3 107.1(6) . . ? O42C_3 C42C_3 C52C_3 110.3(6) . . ? C32C_3 C42C_3 C52C_3 112.0(6) . . ? O42C_3 C42C_3 H42C_3 109.1 . . ? C32C_3 C42C_3 H42C_3 109.1 . . ? C52C_3 C42C_3 H42C_3 109.1 . . ? O52C_3 C52C_3 C62C_3 106.9(6) . . ? O52C_3 C52C_3 C42C_3 109.7(6) . . ? C62C_3 C52C_3 C42C_3 110.1(6) . . ? O52C_3 C52C_3 H52C_3 110.0 . . ? C62C_3 C52C_3 H52C_3 110.0 . . ? C42C_3 C52C_3 H52C_3 110.0 . . ? O62C_3 C62C_3 C52C_3 109.9(6) . . ? O62C_3 C62C_3 H123_3 109.7 . . ? C52C_3 C62C_3 H123_3 109.7 . . ? O62C_3 C62C_3 H124_3 109.7 . . ? C52C_3 C62C_3 H124_3 109.7 . . ? H123_3 C62C_3 H124_3 108.2 . . ? C12C_3 O41C_3 C41C_3 117.9(6) . . ? C12C_3 O52C_3 C52C_3 114.7(5) . . ? O42C_3 C13C_3 O53C_3 111.3(5) . . ? O42C_3 C13C_3 C23C_3 109.9(6) . . ? O53C_3 C13C_3 C23C_3 108.8(6) . . ? O42C_3 C13C_3 H13C_3 108.9 . . ? O53C_3 C13C_3 H13C_3 108.9 . . ? C23C_3 C13C_3 H13C_3 108.9 . . ? O23C_3 C23C_3 C33C_3 110.4(6) . . ? O23C_3 C23C_3 C13C_3 108.1(6) . . ? C33C_3 C23C_3 C13C_3 111.2(5) . . ? O23C_3 C23C_3 H23C_3 109.0 . . ? C33C_3 C23C_3 H23C_3 109.0 . . ? C13C_3 C23C_3 H23C_3 109.0 . . ? O33C_3 C33C_3 C23C_3 108.3(5) . . ? O33C_3 C33C_3 C43C_3 110.0(6) . . ? C23C_3 C33C_3 C43C_3 110.8(6) . . ? O33C_3 C33C_3 H33C_3 109.2 . . ? C23C_3 C33C_3 H33C_3 109.2 . . ? C43C_3 C33C_3 H33C_3 109.2 . . ? O43C_3 C43C_3 C33C_3 106.6(5) . . ? O43C_3 C43C_3 C53C_3 110.9(5) . . ? C33C_3 C43C_3 C53C_3 111.7(6) . . ? O43C_3 C43C_3 H43C_3 109.2 . . ? C33C_3 C43C_3 H43C_3 109.2 . . ? C53C_3 C43C_3 H43C_3 109.2 . . ? O53C_3 C53C_3 C63C_3 105.8(6) . . ? O53C_3 C53C_3 C43C_3 107.8(5) . . ? C63C_3 C53C_3 C43C_3 114.9(7) . . ? O53C_3 C53C_3 H53C_3 109.4 . . ? C63C_3 C53C_3 H53C_3 109.4 . . ? C43C_3 C53C_3 H53C_3 109.4 . . ? O63C_3 C63C_3 C53C_3 110.0(6) . . ? O63C_3 C63C_3 H133_3 109.7 . . ? C53C_3 C63C_3 H133_3 109.7 . . ? O63C_3 C63C_3 H134_3 109.7 . . ? C53C_3 C63C_3 H134_3 109.7 . . ? H133_3 C63C_3 H134_3 108.2 . . ? C13C_3 O42C_3 C42C_3 116.8(5) . . ? C13C_3 O53C_3 C53C_3 113.8(5) . . ? O54C_3 C14C_3 O43C_3 110.4(6) . . ? O54C_3 C14C_3 C24C_3 111.5(6) . . ? O43C_3 C14C_3 C24C_3 107.9(6) . . ? O54C_3 C14C_3 H14C_3 109.0 . . ? O43C_3 C14C_3 H14C_3 109.0 . . ? C24C_3 C14C_3 H14C_3 109.0 . . ? O24C_3 C24C_3 C34C_3 110.9(6) . . ? O24C_3 C24C_3 C14C_3 108.6(6) . . ? C34C_3 C24C_3 C14C_3 110.9(6) . . ? O24C_3 C24C_3 H24C_3 108.8 . . ? C34C_3 C24C_3 H24C_3 108.8 . . ? C14C_3 C24C_3 H24C_3 108.8 . . ? O34C_3 C34C_3 C24C_3 109.4(6) . . ? O34C_3 C34C_3 C44C_3 110.6(6) . . ? C24C_3 C34C_3 C44C_3 111.4(6) . . ? O34C_3 C34C_3 H34C_3 108.4 . . ? C24C_3 C34C_3 H34C_3 108.4 . . ? C44C_3 C34C_3 H34C_3 108.4 . . ? O44C_3 C44C_3 C54C_3 109.3(6) . . ? O44C_3 C44C_3 C34C_3 106.4(6) . . ? C54C_3 C44C_3 C34C_3 110.1(6) . . ? O44C_3 C44C_3 H44C_3 110.3 . . ? C54C_3 C44C_3 H44C_3 110.3 . . ? C34C_3 C44C_3 H44C_3 110.3 . . ? O54C_3 C54C_3 C44C_3 109.7(6) . . ? O54C_3 C54C_3 C64C_3 106.1(5) . . ? C44C_3 C54C_3 C64C_3 113.3(6) . . ? O54C_3 C54C_3 H54C_3 109.2 . . ? C44C_3 C54C_3 H54C_3 109.2 . . ? C64C_3 C54C_3 H54C_3 109.2 . . ? O64C_3 C64C_3 C54C_3 110.3(6) . . ? O64C_3 C64C_3 H643_3 109.6 . . ? C54C_3 C64C_3 H643_3 109.6 . . ? O64C_3 C64C_3 H644_3 109.6 . . ? C54C_3 C64C_3 H644_3 109.6 . . ? H643_3 C64C_3 H644_3 108.1 . . ? C14C_3 O43C_3 C43C_3 118.1(5) . . ? C14C_3 O54C_3 C54C_3 113.3(5) . . ? O55C_3 C15C_3 O44C_3 110.4(6) . . ? O55C_3 C15C_3 C25C_3 110.1(6) . . ? O44C_3 C15C_3 C25C_3 108.1(6) . . ? O55C_3 C15C_3 H15C_3 109.4 . . ? O44C_3 C15C_3 H15C_3 109.4 . . ? C25C_3 C15C_3 H15C_3 109.4 . . ? O25C_3 C25C_3 C35C_3 110.4(6) . . ? O25C_3 C25C_3 C15C_3 108.2(6) . . ? C35C_3 C25C_3 C15C_3 111.1(6) . . ? O25C_3 C25C_3 H25C_3 109.1 . . ? C35C_3 C25C_3 H25C_3 109.1 . . ? C15C_3 C25C_3 H25C_3 109.1 . . ? O35C_3 C35C_3 C45C_3 110.3(5) . . ? O35C_3 C35C_3 C25C_3 109.6(6) . . ? C45C_3 C35C_3 C25C_3 110.2(6) . . ? O35C_3 C35C_3 H35C_3 108.9 . . ? C45C_3 C35C_3 H35C_3 108.9 . . ? C25C_3 C35C_3 H35C_3 108.9 . . ? O45C_3 C45C_3 C35C_3 107.2(6) . . ? O45C_3 C45C_3 C55C_3 109.6(6) . . ? C35C_3 C45C_3 C55C_3 110.4(6) . . ? O45C_3 C45C_3 H45C_3 109.9 . . ? C35C_3 C45C_3 H45C_3 109.9 . . ? C55C_3 C45C_3 H45C_3 109.9 . . ? O55C_3 C55C_3 C65C_3 106.5(6) . . ? O55C_3 C55C_3 C45C_3 109.2(6) . . ? C65C_3 C55C_3 C45C_3 111.5(6) . . ? O55C_3 C55C_3 H55C_3 109.9 . . ? C65C_3 C55C_3 H55C_3 109.9 . . ? C45C_3 C55C_3 H55C_3 109.9 . . ? O65C_3 C65C_3 C55C_3 112.7(6) . . ? O65C_3 C65C_3 H653_3 109.1 . . ? C55C_3 C65C_3 H653_3 109.1 . . ? O65C_3 C65C_3 H654_3 109.1 . . ? C55C_3 C65C_3 H654_3 109.1 . . ? H653_3 C65C_3 H654_3 107.8 . . ? C44C_3 O44C_3 C15C_3 116.1(6) . . ? C15C_3 O55C_3 C55C_3 114.4(6) . . ? O45C_3 C16C_3 O56C_3 109.8(6) . . ? O45C_3 C16C_3 C26C_3 108.8(6) . . ? O56C_3 C16C_3 C26C_3 110.1(7) . . ? O45C_3 C16C_3 H16C_3 109.4 . . ? O56C_3 C16C_3 H16C_3 109.4 . . ? C26C_3 C16C_3 H16C_3 109.4 . . ? O26C_3 C26C_3 C36C_3 109.1(6) . . ? O26C_3 C26C_3 C16C_3 110.2(7) . . ? C36C_3 C26C_3 C16C_3 108.5(6) . . ? O26C_3 C26C_3 H26C_3 109.7 . . ? C36C_3 C26C_3 H26C_3 109.7 . . ? C16C_3 C26C_3 H26C_3 109.7 . . ? O36C_3 C36C_3 C26C_3 108.8(6) . . ? O36C_3 C36C_3 C46C_3 109.4(7) . . ? C26C_3 C36C_3 C46C_3 110.4(6) . . ? O36C_3 C36C_3 H36C_3 109.4 . . ? C26C_3 C36C_3 H36C_3 109.4 . . ? C46C_3 C36C_3 H36C_3 109.4 . . ? O46C_3 C46C_3 C56C_3 109.3(6) . . ? O46C_3 C46C_3 C36C_3 107.2(6) . . ? C56C_3 C46C_3 C36C_3 111.1(7) . . ? O46C_3 C46C_3 H46C_3 109.7 . . ? C56C_3 C46C_3 H46C_3 109.7 . . ? C36C_3 C46C_3 H46C_3 109.7 . . ? O56C_3 C56C_3 C66C_3 107.1(6) . . ? O56C_3 C56C_3 C46C_3 111.1(6) . . ? C66C_3 C56C_3 C46C_3 110.4(8) . . ? O56C_3 C56C_3 H56C_3 109.4 . . ? C66C_3 C56C_3 H56C_3 109.4 . . ? C46C_3 C56C_3 H56C_3 109.4 . . ? O66C_3 C66C_3 C56C_3 110.9(8) . . ? O66C_3 C66C_3 H663_3 109.5 . . ? C56C_3 C66C_3 H663_3 109.5 . . ? O66C_3 C66C_3 H664_3 109.5 . . ? C56C_3 C66C_3 H664_3 109.5 . . ? H663_3 C66C_3 H664_3 108.1 . . ? C16C_3 O45C_3 C45C_3 119.2(6) . . ? C56C_3 O56C_3 C16C_3 112.9(6) . . ? O57C_3 C17C_3 O46C_3 110.8(6) . . ? O57C_3 C17C_3 C27C_3 111.6(7) . . ? O46C_3 C17C_3 C27C_3 109.3(6) . . ? O57C_3 C17C_3 H17C_3 108.4 . . ? O46C_3 C17C_3 H17C_3 108.4 . . ? C27C_3 C17C_3 H17C_3 108.4 . . ? O27C_3 C27C_3 C37C_3 110.0(6) . . ? O27C_3 C27C_3 C17C_3 109.4(8) . . ? C37C_3 C27C_3 C17C_3 110.7(6) . . ? O27C_3 C27C_3 H27C_3 108.9 . . ? C37C_3 C27C_3 H27C_3 108.9 . . ? C17C_3 C27C_3 H27C_3 108.9 . . ? O37C_3 C37C_3 C27C_3 109.4(6) . . ? O37C_3 C37C_3 C47C_3 111.5(7) . . ? C27C_3 C37C_3 C47C_3 110.7(6) . . ? O37C_3 C37C_3 H37C_3 108.4 . . ? C27C_3 C37C_3 H37C_3 108.4 . . ? C47C_3 C37C_3 H37C_3 108.4 . . ? O47C_3 C47C_3 C37C_3 106.2(6) . . ? O47C_3 C47C_3 C57C_3 110.4(5) . . ? C37C_3 C47C_3 C57C_3 111.1(6) . . ? O47C_3 C47C_3 H47C_3 109.7 . . ? C37C_3 C47C_3 H47C_3 109.7 . . ? C57C_3 C47C_3 H47C_3 109.7 . . ? O57C_3 C57C_3 C67C_3 107.8(5) . . ? O57C_3 C57C_3 C47C_3 108.7(6) . . ? C67C_3 C57C_3 C47C_3 113.0(7) . . ? O57C_3 C57C_3 H57C_3 109.1 . . ? C67C_3 C57C_3 H57C_3 109.1 . . ? C47C_3 C57C_3 H57C_3 109.1 . . ? O67C_3 C67C_3 C57C_3 112.3(6) . . ? O67C_3 C67C_3 H673_3 109.2 . . ? C57C_3 C67C_3 H673_3 109.2 . . ? O67C_3 C67C_3 H674_3 109.2 . . ? C57C_3 C67C_3 H674_3 109.2 . . ? H673_3 C67C_3 H674_3 107.9 . . ? C17C_3 O46C_3 C46C_3 118.1(5) . . ? C17C_3 O57C_3 C57C_3 113.4(5) . . ? C5A_5 C1A_5 C2A_5 118.5(10) . . ? C5A_5 C1A_5 C6A_5 118.4(15) . . ? C2A_5 C1A_5 C6A_5 122.9(14) . . ? C3A_5 C2A_5 C1A_5 118.5(10) . . ? C3A_5 C2A_5 H2A_5 120.7 . . ? C1A_5 C2A_5 H2A_5 120.7 . . ? N1A_5 C3A_5 C2A_5 123.0(11) . . ? N1A_5 C3A_5 H3A_5 118.5 . . ? C2A_5 C3A_5 H3A_5 118.5 . . ? N1A_5 C4A_5 C5A_5 125.0(11) . . ? N1A_5 C4A_5 H4A_5 117.5 . . ? C5A_5 C4A_5 H4A_5 117.5 . . ? C4A_5 C5A_5 C1A_5 117.7(10) . . ? C4A_5 C5A_5 H5A_5 121.1 . . ? C1A_5 C5A_5 H5A_5 121.1 . . ? N2A_5 C6A_5 C1A_5 119.2(13) . . ? N2A_5 C6A_5 H6A_5 120.4 . . ? C1A_5 C6A_5 H6A_5 120.4 . . ? N3A_5 C7A_5 C8A_5 120.0(13) . . ? N3A_5 C7A_5 H7A_5 120.0 . . ? C8A_5 C7A_5 H7A_5 120.0 . . ? C9A_5 C8A_5 C12A_5 117.4(10) . . ? C9A_5 C8A_5 C7A_5 120.5(12) . . ? C12A_5 C8A_5 C7A_5 122.1(11) . . ? C8A_5 C9A_5 C10A_5 121.0(10) . . ? C8A_5 C9A_5 H9A_5 119.5 . . ? C10A_5 C9A_5 H9A_5 119.5 . . ? N4A_5 C10A_5 C9A_5 121.2(11) . . ? N4A_5 C10A_5 H10A_5 119.4 . . ? C9A_5 C10A_5 H10A_5 119.4 . . ? N4A_5 C11A_5 C12A_5 122.3(11) . . ? N4A_5 C11A_5 H11A_5 118.9 . . ? C12A_5 C11A_5 H11A_5 118.9 . . ? C8A_5 C12A_5 C11A_5 119.6(10) . . ? C8A_5 C12A_5 H12A_5 120.2 . . ? C11A_5 C12A_5 H12A_5 120.2 . . ? C4A_5 N1A_5 C3A_5 117.1(11) . . ? C6A_5 N2A_5 N3A_5 110.6(12) . . ? C7A_5 N3A_5 N2A_5 112.2(12) . . ? C10A_5 N4A_5 C11A_5 118.5(10) . . ? C2B_5 C1B_5 C5B_5 116.7(11) . . ? C2B_5 C1B_5 C6B_5 121.8(19) . . ? C5B_5 C1B_5 C6B_5 121.2(19) . . ? C1B_5 C2B_5 C3B_5 120.7(12) . . ? C1B_5 C2B_5 H2B_5 119.6 . . ? C3B_5 C2B_5 H2B_5 119.6 . . ? N1B_5 C3B_5 C2B_5 122.2(13) . . ? N1B_5 C3B_5 H3B_5 118.9 . . ? C2B_5 C3B_5 H3B_5 118.9 . . ? N1B_5 C4B_5 C5B_5 123.9(14) . . ? N1B_5 C4B_5 H4B_5 118.1 . . ? C5B_5 C4B_5 H4B_5 118.1 . . ? C4B_5 C5B_5 C1B_5 118.9(13) . . ? C4B_5 C5B_5 H5B_5 120.5 . . ? C1B_5 C5B_5 H5B_5 120.5 . . ? N2B_5 C6B_5 C1B_5 120.0(17) . . ? N2B_5 C6B_5 H6B_5 120.0 . . ? C1B_5 C6B_5 H6B_5 120.0 . . ? N3B_5 C7B_5 C8B_5 121.1(17) . . ? N3B_5 C7B_5 H7B_5 119.4 . . ? C8B_5 C7B_5 H7B_5 119.4 . . ? C12B_5 C8B_5 C9B_5 119.0(12) . . ? C12B_5 C8B_5 C7B_5 119.2(16) . . ? C9B_5 C8B_5 C7B_5 121.8(16) . . ? C8B_5 C9B_5 C10B_5 118.9(13) . . ? C8B_5 C9B_5 H9B_5 120.6 . . ? C10B_5 C9B_5 H9B_5 120.6 . . ? N4B_5 C10B_5 C9B_5 122.8(14) . . ? N4B_5 C10B_5 H10B_5 118.6 . . ? C9B_5 C10B_5 H10B_5 118.6 . . ? N4B_5 C11B_5 C12B_5 125.0(13) . . ? N4B_5 C11B_5 H11B_5 117.5 . . ? C12B_5 C11B_5 H11B_5 117.5 . . ? C11B_5 C12B_5 C8B_5 117.5(12) . . ? C11B_5 C12B_5 H12B_5 121.3 . . ? C8B_5 C12B_5 H12B_5 121.3 . . ? C4B_5 N1B_5 C3B_5 117.5(13) . . ? C6B_5 N2B_5 N3B_5 109.6(15) . . ? C7B_5 N3B_5 N2B_5 111.8(16) . . ? C10B_5 N4B_5 C11B_5 116.8(13) . . ? C5A_5 C1A_5 C2A_5 118.5(9) . . ? C5A_5 C1A_5 C6A_5 120.0(12) . . ? C2A_5 C1A_5 C6A_5 121.4(11) . . ? C1A_5 C2A_5 C3A_5 118.8(9) . . ? C1A_5 C2A_5 H2A_5 120.6 . . ? C3A_5 C2A_5 H2A_5 120.6 . . ? N1A_5 C3A_5 C2A_5 121.8(10) . . ? N1A_5 C3A_5 H3A_5 119.1 . . ? C2A_5 C3A_5 H3A_5 119.1 . . ? N1A_5 C4A_5 C5A_5 123.4(11) . . ? N1A_5 C4A_5 H4A_5 118.3 . . ? C5A_5 C4A_5 H4A_5 118.3 . . ? C4A_5 C5A_5 C1A_5 119.1(10) . . ? C4A_5 C5A_5 H5A_5 120.4 . . ? C1A_5 C5A_5 H5A_5 120.4 . . ? N2A_5 C6A_5 C1A_5 121.6(11) . . ? N2A_5 C6A_5 H6A_5 119.2 . . ? C1A_5 C6A_5 H6A_5 119.2 . . ? N3A_5 C7A_5 C8A_5 120.9(12) . . ? N3A_5 C7A_5 H7A_5 119.5 . . ? C8A_5 C7A_5 H7A_5 119.5 . . ? C12A_5 C8A_5 C9A_5 117.6(9) . . ? C12A_5 C8A_5 C7A_5 120.6(14) . . ? C9A_5 C8A_5 C7A_5 121.8(14) . . ? C10A_5 C9A_5 C8A_5 119.7(10) . . ? C10A_5 C9A_5 H9A_5 120.1 . . ? C8A_5 C9A_5 H9A_5 120.1 . . ? N4A_5 C10A_5 C9A_5 122.5(10) . . ? N4A_5 C10A_5 H10A_5 118.8 . . ? C9A_5 C10A_5 H10A_5 118.8 . . ? N4A_5 C11A_5 C12A_5 123.3(12) . . ? N4A_5 C11A_5 H11A_5 118.4 . . ? C12A_5 C11A_5 H11A_5 118.4 . . ? C8A_5 C12A_5 C11A_5 118.3(11) . . ? C8A_5 C12A_5 H12A_5 120.9 . . ? C11A_5 C12A_5 H12A_5 120.9 . . ? C4A_5 N1A_5 C3A_5 118.3(10) . . ? C6A_5 N2A_5 N3A_5 111.0(10) . . ? C7A_5 N3A_5 N2A_5 111.7(11) . . ? C10A_5 N4A_5 C11A_5 118.6(11) . . ? C2B_5 C1B_5 C5B_5 119.4(13) . . ? C2B_5 C1B_5 C6B_5 121(2) . . ? C5B_5 C1B_5 C6B_5 119(2) . . ? C1B_5 C2B_5 C3B_5 117.7(13) . . ? C1B_5 C2B_5 H2B_5 121.2 . . ? C3B_5 C2B_5 H2B_5 121.2 . . ? N1B_5 C3B_5 C2B_5 124.3(14) . . ? N1B_5 C3B_5 H3B_5 117.8 . . ? C2B_5 C3B_5 H3B_5 117.8 . . ? N1B_5 C4B_5 C5B_5 124.8(15) . . ? N1B_5 C4B_5 H4B_5 117.6 . . ? C5B_5 C4B_5 H4B_5 117.6 . . ? C4B_5 C5B_5 C1B_5 117.2(14) . . ? C4B_5 C5B_5 H5B_5 121.4 . . ? C1B_5 C5B_5 H5B_5 121.4 . . ? N2B_5 C6B_5 C1B_5 121(2) . . ? N2B_5 C6B_5 H6B_5 119.4 . . ? C1B_5 C6B_5 H6B_5 119.4 . . ? N3B_5 C7B_5 C8B_5 123(2) . . ? N3B_5 C7B_5 H7B_5 118.5 . . ? C8B_5 C7B_5 H7B_5 118.5 . . ? C12B_5 C8B_5 C9B_5 117.6(13) . . ? C12B_5 C8B_5 C7B_5 122(3) . . ? C9B_5 C8B_5 C7B_5 120(3) . . ? C10B_5 C9B_5 C8B_5 119.9(13) . . ? C10B_5 C9B_5 H9B_5 120.0 . . ? C8B_5 C9B_5 H9B_5 120.0 . . ? N4B_5 C10B_5 C9B_5 122.8(14) . . ? N4B_5 C10B_5 H10B_5 118.6 . . ? C9B_5 C10B_5 H10B_5 118.6 . . ? N4B_5 C11B_5 C12B_5 124.6(14) . . ? N4B_5 C11B_5 H11B_5 117.7 . . ? C12B_5 C11B_5 H11B_5 117.7 . . ? C11B_5 C12B_5 C8B_5 118.5(13) . . ? C11B_5 C12B_5 H12B_5 120.7 . . ? C8B_5 C12B_5 H12B_5 120.7 . . ? C4B_5 N1B_5 C3B_5 116.5(14) . . ? C6B_5 N2B_5 N3B_5 109.9(18) . . ? C7B_5 N3B_5 N2B_5 114(2) . . ? C10B_5 N4B_5 C11B_6 116.5(14) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O52A_1 C52A_1 C62A_1 O62A_1 -60.2(8) . . . . ? _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 0.560 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.081