# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'G. Gattuso' 'A. Notti' 'S. Pappalardo' 'M. F. Parisi' 'Tullio Pilati' 'G. Terraneo' _publ_contact_author_name 'Tullio Pilati' _publ_contact_author_email tullio.pilati@chem.polimi.it data_re291lt _database_code_depnum_ccdc_archive 'CCDC 859047' #TrackingRef 'RE291LT.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C85 H120 O15, C7 H8' _chemical_formula_sum 'C92 H128 O15' _chemical_formula_weight 1473.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.583(2) _cell_length_b 27.006(4) _cell_length_c 23.412(4) _cell_angle_alpha 90.00 _cell_angle_beta 107.795(10) _cell_angle_gamma 90.00 _cell_volume 8779(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 7300 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 23.87 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.115 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3200 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type none _exptl_special_details ; OXFORD low temperature device. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 82548 _diffrn_reflns_av_R_equivalents 0.0483 _diffrn_reflns_av_sigmaI/netI 0.0524 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 25.00 _reflns_number_total 15443 _reflns_number_gt 10019 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.) ; _computing_structure_refinement 'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)' _computing_molecular_graphics ; ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565) Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457 ; _computing_publication_material SHELXTL _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. Disordered solvated toluone was refined with restraints on bond legths, angles and ADPs. In spite of the low temperature of data collection, some of the terbutyl groups have very anisotropic displacement parameters. This suggests a rotational disorder. The splitting of these groups was judged not necessary, if not dangerous, because the ratio data/parameters would be insufficient. ; _iucr_refine_instructions_details ; TITL RE291LT in P2(1)/c CELL 0.71073 14.583 27.006 23.412 90. 107.795 90. ZERR 4.00 0.002 0.004 0.004 0. 0.01 0. LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O UNIT 368 512 60 L.S. 4 BOND bond $H CONF ACTA FMAP 2 PLAN 20 SIZE 0.190 0.210 0.420 TEMP -150 DAMP 10 OMIT -3 50 SIMU 0.02 C86A > C92B MPLA 5 C7 C14 C21 C28 C35 MPLA 6 C1 C2 C3 C4 C5 C6 MPLA 5 C7 C14 C21 C28 C35 MPLA 6 C8 C9 C10 C11 C12 C13 MPLA 5 C7 C14 C21 C28 C35 MPLA 6 C15 C16 C17 C18 C19 C20 MPLA 5 C7 C14 C21 C28 C35 MPLA 6 C22 C23 C24 C25 C26 C27 MPLA 5 C7 C14 C21 C28 C35 MPLA 6 C29 C30 C31 C32 C33 C34 RTAB DIST C68 o4 RTAB DIST C68 o10 WGHT 0.055500 FVAR 0.08914 0.72084 MOLE 1 O1 3 0.306124 0.241963 0.153064 11.00000 0.01909 0.02418 = 0.02246 0.00314 0.00906 0.00081 O2 3 0.399212 0.210883 0.075822 11.00000 0.03746 0.05783 = 0.02301 0.00729 0.01255 0.01438 O3 3 0.520727 0.180238 0.152183 11.00000 0.02309 0.05057 = 0.02718 -0.00620 0.00720 0.00911 O4 3 0.411222 0.240793 0.333710 11.00000 0.01959 0.02460 = 0.02892 -0.00232 0.00803 0.00189 O5 3 0.527934 0.296319 0.284041 11.00000 0.02764 0.04962 = 0.03520 0.00378 0.00678 -0.00866 O6 3 0.659182 0.270157 0.357414 11.00000 0.01911 0.04469 = 0.03668 -0.00596 0.00849 -0.00168 O7 3 0.379091 0.125538 0.398897 11.00000 0.02192 0.03237 = 0.02000 -0.00193 0.00688 0.00382 O8 3 0.439434 0.120252 0.264525 11.00000 0.04177 0.03530 = 0.02903 0.00034 0.01769 0.00133 O9 3 0.513601 0.101159 0.361350 11.00000 0.02652 0.05781 = 0.02901 -0.00563 0.00972 0.01101 O10 3 0.289106 0.013138 0.300769 11.00000 0.01974 0.02046 = 0.02647 0.00209 0.00590 0.00475 O11 3 0.422397 -0.028215 0.398794 11.00000 0.09944 0.10276 = 0.03313 -0.02268 -0.01803 0.07774 O12 3 0.445570 -0.090308 0.342474 11.00000 0.04621 0.03695 = 0.03227 -0.00742 -0.00937 0.02533 O13 3 0.266594 0.060370 0.177058 11.00000 0.01813 0.03650 = 0.02047 0.00001 0.00651 -0.00065 O14 3 0.335559 -0.031400 0.154618 11.00000 0.03232 0.03373 = 0.04311 -0.00254 0.01725 -0.00065 O15 3 0.462194 0.007278 0.137705 11.00000 0.02303 0.03946 = 0.04363 -0.00278 0.01390 0.00264 C1 1 0.183608 0.186575 0.163916 11.00000 0.02074 0.02020 = 0.01788 0.00084 0.00452 0.00065 C2 1 0.114384 0.175380 0.191297 11.00000 0.02153 0.02130 = 0.02187 -0.00184 0.00547 -0.00324 AFIX 43 H2 2 0.077887 0.145857 0.180087 11.00000 -1.20000 AFIX 0 C3 1 0.096264 0.205841 0.234716 11.00000 0.01749 0.02422 = 0.01929 0.00173 0.00288 0.00159 C4 1 0.151782 0.247936 0.250788 11.00000 0.02110 0.02366 = 0.02083 -0.00358 0.00787 0.00281 AFIX 43 H4 2 0.140199 0.269370 0.280015 11.00000 -1.20000 AFIX 0 C5 1 0.224539 0.260345 0.225749 11.00000 0.01808 0.02046 = 0.01858 0.00087 0.00343 0.00084 C6 1 0.238393 0.229577 0.181790 11.00000 0.01745 0.02287 = 0.01753 0.00384 0.00606 0.00131 C7 1 0.289100 0.305077 0.249432 11.00000 0.02255 0.02047 = 0.02156 -0.00084 0.00740 -0.00167 AFIX 23 H7A 2 0.352096 0.300624 0.242298 11.00000 -1.20000 H7B 2 0.258661 0.335513 0.228484 11.00000 -1.20000 AFIX 0 C8 1 0.303039 0.309493 0.315810 11.00000 0.01945 0.01960 = 0.02183 -0.00137 0.00594 -0.00413 C9 1 0.248257 0.342781 0.337129 11.00000 0.02244 0.01779 = 0.02085 0.00080 0.00341 0.00010 AFIX 43 H9 2 0.214096 0.368215 0.311254 11.00000 -1.20000 AFIX 0 C10 1 0.242020 0.339929 0.395191 11.00000 0.02353 0.01973 = 0.02055 -0.00283 0.00531 -0.00197 C11 1 0.290291 0.301372 0.431044 11.00000 0.02651 0.02401 = 0.01764 -0.00109 0.00505 0.00001 AFIX 43 H11 2 0.286131 0.298597 0.470628 11.00000 -1.20000 AFIX 0 C12 1 0.344430 0.266643 0.411662 11.00000 0.01869 0.02078 = 0.02155 -0.00124 0.00127 -0.00104 C13 1 0.355339 0.273553 0.355045 11.00000 0.01723 0.01920 = 0.02431 -0.00548 0.00562 -0.00263 C14 1 0.382000 0.221203 0.450203 11.00000 0.02164 0.02464 = 0.02260 0.00044 0.00357 0.00264 AFIX 23 H14A 2 0.412085 0.231996 0.492190 11.00000 -1.20000 H14B 2 0.432743 0.205475 0.436341 11.00000 -1.20000 AFIX 0 C15 1 0.304896 0.182698 0.448883 11.00000 0.02086 0.02331 = 0.01716 0.00210 0.00105 0.00325 C16 1 0.236427 0.191711 0.478331 11.00000 0.02662 0.02302 = 0.02350 -0.00058 0.00703 0.00534 AFIX 43 H16 2 0.234932 0.223390 0.495664 11.00000 -1.20000 AFIX 0 C17 1 0.170420 0.156106 0.483236 11.00000 0.02330 0.02633 = 0.01965 0.00025 0.00325 0.00244 C18 1 0.177316 0.109416 0.459306 11.00000 0.02073 0.02580 = 0.02179 0.00045 0.00392 -0.00105 AFIX 43 H18 2 0.134691 0.084134 0.463719 11.00000 -1.20000 AFIX 0 C19 1 0.243449 0.098137 0.429369 11.00000 0.01988 0.02274 = 0.01584 0.00037 -0.00030 0.00300 C20 1 0.306000 0.135974 0.423561 11.00000 0.01866 0.02747 = 0.01635 0.00094 0.00233 0.00604 C21 1 0.253645 0.045502 0.408818 11.00000 0.02239 0.02480 = 0.02207 0.00047 0.00436 0.00315 AFIX 23 H21A 2 0.255781 0.022672 0.442284 11.00000 -1.20000 H21B 2 0.316197 0.042824 0.400669 11.00000 -1.20000 AFIX 0 C22 1 0.174589 0.027957 0.353281 11.00000 0.02443 0.01663 = 0.02191 0.00048 0.00514 0.00169 C23 1 0.079174 0.025126 0.354164 11.00000 0.02829 0.02356 = 0.02499 -0.00303 0.01075 0.00142 AFIX 43 H23 2 0.065310 0.034619 0.389722 11.00000 -1.20000 AFIX 0 C24 1 0.003895 0.009091 0.305493 11.00000 0.02570 0.02270 = 0.02851 -0.00263 0.00766 0.00022 C25 1 0.026767 -0.003094 0.253496 11.00000 0.02486 0.02364 = 0.02246 -0.00271 0.00338 -0.00179 AFIX 43 H25 2 -0.023747 -0.013103 0.219067 11.00000 -1.20000 AFIX 0 C26 1 0.119617 -0.001263 0.249797 11.00000 0.02423 0.01602 = 0.02059 0.00088 0.00565 0.00154 C27 1 0.193852 0.012752 0.301233 11.00000 0.01997 0.01574 = 0.02594 0.00358 0.00734 0.00152 C28 1 0.136300 -0.013169 0.190087 11.00000 0.02280 0.01947 = 0.02246 -0.00158 0.00620 -0.00050 AFIX 23 H28A 2 0.205460 -0.020318 0.197114 11.00000 -1.20000 H28B 2 0.099370 -0.043237 0.172792 11.00000 -1.20000 AFIX 0 C29 1 0.106041 0.029098 0.145609 11.00000 0.02266 0.01958 = 0.01909 -0.00376 0.00673 0.00062 C30 1 0.010575 0.034205 0.110256 11.00000 0.02217 0.02212 = 0.02639 -0.00208 0.00634 -0.00370 AFIX 43 H30 2 -0.034484 0.009591 0.112914 11.00000 -1.20000 AFIX 0 C31 1 -0.021735 0.073703 0.071255 11.00000 0.02237 0.02455 = 0.02217 0.00032 0.00408 0.00072 C32 1 0.045453 0.110124 0.070830 11.00000 0.02823 0.02109 = 0.01877 0.00097 0.00796 0.00260 AFIX 43 H32 2 0.025307 0.137913 0.045170 11.00000 -1.20000 AFIX 0 C33 1 0.141025 0.107425 0.106536 11.00000 0.02511 0.02197 = 0.01868 -0.00401 0.01118 -0.00180 C34 1 0.171765 0.065059 0.141093 11.00000 0.01707 0.02652 = 0.01533 -0.00504 0.00505 0.00061 C35 1 0.201889 0.153711 0.115581 11.00000 0.02911 0.02263 = 0.02310 -0.00213 0.01237 -0.00345 AFIX 23 H35A 2 0.186606 0.172315 0.077381 11.00000 -1.20000 H35B 2 0.270833 0.144438 0.127392 11.00000 -1.20000 AFIX 0 C36 1 0.021393 0.190319 0.265194 11.00000 0.02096 0.02633 = 0.02517 -0.00036 0.00899 -0.00047 C37 1 0.056022 0.142603 0.300366 11.00000 0.03202 0.04123 = 0.03375 0.00946 0.01590 0.00130 AFIX 137 H37A 2 0.061455 0.116357 0.272673 11.00000 -1.50000 H37B 2 0.009719 0.132601 0.320961 11.00000 -1.50000 H37C 2 0.119078 0.148277 0.329997 11.00000 -1.50000 AFIX 0 C38 1 -0.076465 0.180635 0.218526 11.00000 0.02364 0.04440 = 0.03910 0.00450 0.01044 -0.00332 AFIX 137 H38A 2 -0.069732 0.154558 0.190973 11.00000 -1.50000 H38B 2 -0.099504 0.211066 0.195885 11.00000 -1.50000 H38C 2 -0.122776 0.170083 0.238858 11.00000 -1.50000 AFIX 0 C39 1 0.008050 0.229445 0.308894 11.00000 0.04021 0.04289 = 0.04991 -0.01139 0.03069 -0.00793 AFIX 137 H39A 2 -0.040382 0.218105 0.327169 11.00000 -1.50000 H39B 2 -0.013426 0.260504 0.287301 11.00000 -1.50000 H39C 2 0.069379 0.234886 0.340312 11.00000 -1.50000 AFIX 0 C40 1 0.177703 0.373885 0.418769 11.00000 0.03023 0.02263 = 0.02257 -0.00146 0.00950 0.00552 C41 1 0.238074 0.399659 0.476321 11.00000 0.04270 0.02955 = 0.02718 -0.00340 0.01200 0.00413 AFIX 137 H41A 2 0.270939 0.374681 0.505859 11.00000 -1.50000 H41B 2 0.195905 0.419651 0.492685 11.00000 -1.50000 H41C 2 0.285969 0.421124 0.467211 11.00000 -1.50000 AFIX 0 C42 1 0.099225 0.342404 0.432283 11.00000 0.03629 0.03546 = 0.03771 -0.00209 0.01784 0.00499 AFIX 137 H42A 2 0.129278 0.317844 0.463140 11.00000 -1.50000 H42B 2 0.061510 0.325418 0.395644 11.00000 -1.50000 H42C 2 0.056758 0.363844 0.446698 11.00000 -1.50000 AFIX 0 C43 1 0.127032 0.413301 0.373127 11.00000 0.04047 0.02958 = 0.03153 -0.00065 0.01292 0.01327 AFIX 137 H43A 2 0.085692 0.433530 0.389884 11.00000 -1.50000 H43B 2 0.087653 0.397164 0.336300 11.00000 -1.50000 H43C 2 0.175276 0.434468 0.363945 11.00000 -1.50000 AFIX 0 C44 1 0.097797 0.165641 0.517629 11.00000 0.03091 0.02904 = 0.03330 -0.00264 0.01728 -0.00058 C45 1 0.136499 0.142964 0.579593 11.00000 0.10830 0.12899 = 0.06712 0.05002 0.06983 0.06297 AFIX 137 H45A 2 0.198476 0.158233 0.600922 11.00000 -1.50000 H45B 2 0.145332 0.107265 0.575888 11.00000 -1.50000 H45C 2 0.090712 0.148733 0.602028 11.00000 -1.50000 AFIX 0 C46 1 0.083532 0.220461 0.525918 11.00000 0.07198 0.04532 = 0.08936 -0.00504 0.06108 0.00529 AFIX 137 H46A 2 0.061990 0.236674 0.486615 11.00000 -1.50000 H46B 2 0.144539 0.235161 0.550000 11.00000 -1.50000 H46C 2 0.034842 0.224993 0.546498 11.00000 -1.50000 AFIX 0 C47 1 0.000486 0.143877 0.484282 11.00000 0.04735 0.11475 = 0.12821 -0.07868 0.05312 -0.02885 AFIX 137 H47A 2 -0.045716 0.151830 0.505771 11.00000 -1.50000 H47B 2 0.006187 0.107845 0.481731 11.00000 -1.50000 H47C 2 -0.022011 0.157866 0.443753 11.00000 -1.50000 AFIX 0 C48 1 -0.100319 0.005393 0.306625 11.00000 0.02439 0.03538 = 0.03212 -0.00643 0.01047 -0.00298 C49 1 -0.137062 -0.047582 0.292588 11.00000 0.03360 0.04502 = 0.04539 -0.00494 0.02004 -0.01176 AFIX 137 H49A 2 -0.097018 -0.070105 0.322863 11.00000 -1.50000 H49B 2 -0.133801 -0.057065 0.252851 11.00000 -1.50000 H40C 2 -0.203936 -0.049555 0.293046 11.00000 -1.50000 AFIX 0 C50 1 -0.163486 0.040335 0.259090 11.00000 0.02565 0.05203 = 0.06206 0.00347 0.01454 0.00256 AFIX 137 H50A 2 -0.230603 0.037480 0.258837 11.00000 -1.50000 H50B 2 -0.158761 0.031347 0.219532 11.00000 -1.50000 H50C 2 -0.141468 0.074512 0.268519 11.00000 -1.50000 AFIX 0 C51 1 -0.109901 0.019020 0.367824 11.00000 0.03208 0.07990 = 0.04648 -0.02208 0.02001 -0.00748 AFIX 137 H51A 2 -0.067994 -0.002432 0.398650 11.00000 -1.50000 H51B 2 -0.176901 0.014589 0.367197 11.00000 -1.50000 H51C 2 -0.090961 0.053653 0.376914 11.00000 -1.50000 AFIX 0 C52 1 -0.126026 0.076957 0.030183 11.00000 0.02268 0.03447 = 0.03301 0.00705 0.00071 -0.00148 C53 1 -0.129325 0.060455 -0.031077 11.00000 0.03741 0.25430 = 0.05879 -0.08506 -0.02071 0.02939 AFIX 137 H53A 2 -0.194499 0.065201 -0.058586 11.00000 -1.50000 H53B 2 -0.112050 0.025324 -0.030028 11.00000 -1.50000 H53C 2 -0.083598 0.079975 -0.044948 11.00000 -1.50000 AFIX 0 C54 1 -0.194326 0.047469 0.054951 11.00000 0.02237 0.11494 = 0.11874 0.06656 -0.00376 -0.00421 AFIX 137 H54A 2 -0.261022 0.055077 0.031745 11.00000 -1.50000 H54B 2 -0.183556 0.056344 0.097083 11.00000 -1.50000 H54C 2 -0.182388 0.011994 0.051976 11.00000 -1.50000 AFIX 0 C55 1 -0.163410 0.129859 0.027081 11.00000 0.04174 0.06699 = 0.10616 0.01566 -0.01867 0.01182 AFIX 137 H55A 2 -0.125897 0.151216 0.008722 11.00000 -1.50000 H55B 2 -0.157043 0.141696 0.067682 11.00000 -1.50000 H55C 2 -0.231346 0.130707 0.002845 11.00000 -1.50000 AFIX 0 C56 1 0.397101 0.218192 0.177676 11.00000 0.01847 0.02565 = 0.02207 -0.00145 0.00389 0.00078 AFIX 23 H56A 2 0.389414 0.188516 0.200615 11.00000 -1.20000 H56B 2 0.442545 0.241057 0.205460 11.00000 -1.20000 AFIX 0 C57 1 0.436460 0.203369 0.128090 11.00000 0.02012 0.02328 = 0.02711 -0.00045 0.00756 -0.00305 C58 1 0.579835 0.162421 0.115173 11.00000 0.02468 0.04510 = 0.03717 -0.00672 0.01608 0.00532 C59 1 0.616086 0.206029 0.089109 11.00000 0.06630 0.05921 = 0.12077 0.00297 0.06968 0.00221 AFIX 137 H59A 2 0.562483 0.221460 0.058298 11.00000 -1.50000 H59B 2 0.665051 0.195077 0.071057 11.00000 -1.50000 H59C 2 0.644484 0.230131 0.120889 11.00000 -1.50000 AFIX 0 C60 1 0.660861 0.135457 0.161134 11.00000 0.04197 0.10081 = 0.05102 -0.01271 0.01043 0.03123 AFIX 137 H60A 2 0.696247 0.158873 0.191998 11.00000 -1.50000 H60B 2 0.704761 0.121053 0.141238 11.00000 -1.50000 H60C 2 0.633854 0.109050 0.179818 11.00000 -1.50000 AFIX 0 C61 1 0.523965 0.125949 0.068872 11.00000 0.04581 0.05826 = 0.05544 -0.02083 0.02280 0.00400 AFIX 137 H61A 2 0.494074 0.101206 0.088148 11.00000 -1.50000 H61B 2 0.567675 0.109426 0.050418 11.00000 -1.50000 H61C 2 0.473799 0.143487 0.037929 11.00000 -1.50000 AFIX 0 C62 1 0.512073 0.243495 0.363628 11.00000 0.02070 0.03089 = 0.03528 0.00044 0.00818 0.00447 AFIX 23 H62A 2 0.539036 0.209565 0.369468 11.00000 -1.20000 H62B 2 0.522789 0.258480 0.403733 11.00000 -1.20000 AFIX 0 C63 1 0.564916 0.273733 0.329088 11.00000 0.02250 0.03055 = 0.02793 -0.00844 0.00614 0.00086 C64 1 0.731217 0.292269 0.331748 11.00000 0.02260 0.04496 = 0.04656 -0.01413 0.01642 -0.00913 C65 1 0.716779 0.347518 0.324569 11.00000 0.04102 0.04700 = 0.09296 -0.00938 0.02696 -0.01433 AFIX 137 H65A 2 0.657948 0.354378 0.291642 11.00000 -1.50000 H65B 2 0.772083 0.362395 0.315555 11.00000 -1.50000 H65C 2 0.710932 0.361662 0.361848 11.00000 -1.50000 AFIX 0 C66 1 0.724665 0.266321 0.273268 11.00000 0.04029 0.07472 = 0.05372 -0.01920 0.02520 -0.01188 AFIX 137 H66A 2 0.730752 0.230494 0.280020 11.00000 -1.50000 H66B 2 0.776657 0.277986 0.258260 11.00000 -1.50000 H66C 2 0.662347 0.273695 0.243691 11.00000 -1.50000 AFIX 0 C67 1 0.825028 0.280093 0.379272 11.00000 0.02256 0.07464 = 0.05926 -0.01937 0.01238 -0.00359 AFIX 137 H67A 2 0.826016 0.295680 0.417256 11.00000 -1.50000 H67B 2 0.878985 0.292593 0.366735 11.00000 -1.50000 H67C 2 0.830871 0.244116 0.384619 11.00000 -1.50000 AFIX 0 C68 1 0.352656 0.127482 0.335178 11.00000 0.02708 0.02332 = 0.02153 -0.00010 0.00639 0.00091 AFIX 23 H68A 2 0.327750 0.160832 0.320951 11.00000 -1.20000 H68B 2 0.301251 0.103004 0.317557 11.00000 -1.20000 AFIX 0 C69 1 0.439507 0.116192 0.315881 11.00000 0.03042 0.02308 = 0.02566 -0.00248 0.00988 -0.00096 C70 1 0.603851 0.082864 0.352564 11.00000 0.02580 0.05676 = 0.04059 -0.01074 0.01310 0.00897 C71 1 0.582501 0.039747 0.309515 11.00000 0.03687 0.04660 = 0.04840 -0.00594 0.01852 0.00686 AFIX 137 H71A 2 0.540466 0.016155 0.321262 11.00000 -1.50000 H71B 2 0.642877 0.023307 0.310504 11.00000 -1.50000 H71C 2 0.550294 0.051777 0.268818 11.00000 -1.50000 AFIX 0 C72 1 0.659145 0.065718 0.415803 11.00000 0.03903 0.09864 = 0.04878 -0.01322 0.00422 0.02784 AFIX 137 H72A 2 0.671240 0.094104 0.443175 11.00000 -1.50000 H72B 2 0.720654 0.051133 0.415750 11.00000 -1.50000 H72C 2 0.621064 0.040900 0.429109 11.00000 -1.50000 AFIX 0 C73 1 0.654405 0.124803 0.331506 11.00000 0.03721 0.06005 = 0.07498 -0.02518 0.02514 -0.00377 AFIX 137 H73A 2 0.614609 0.136028 0.291877 11.00000 -1.50000 H73B 2 0.716715 0.113198 0.328970 11.00000 -1.50000 H73C 2 0.664620 0.152334 0.360039 11.00000 -1.50000 AFIX 0 C74 1 0.328724 -0.034261 0.295572 11.00000 0.02733 0.02718 = 0.02327 -0.00052 0.00464 0.00927 AFIX 23 H74A 2 0.358295 -0.033400 0.262736 11.00000 -1.20000 H74B 2 0.276384 -0.059149 0.285016 11.00000 -1.20000 AFIX 0 C75 1 0.403295 -0.049522 0.352692 11.00000 0.02862 0.03283 = 0.02543 -0.00079 0.00402 0.01104 C76 1 0.519709 -0.116298 0.391082 11.00000 0.04099 0.03518 = 0.03917 0.00159 -0.00973 0.01980 C77 1 0.542471 -0.160749 0.359890 11.00000 0.13634 0.08587 = 0.11429 -0.05719 -0.07195 0.08862 AFIX 137 H77A 2 0.483763 -0.180244 0.342873 11.00000 -1.50000 H77B 2 0.590714 -0.181057 0.388690 11.00000 -1.50000 H77C 2 0.567866 -0.150101 0.327651 11.00000 -1.50000 AFIX 0 C78 1 0.605365 -0.084411 0.414663 11.00000 0.03890 0.05682 = 0.06865 0.00850 -0.00931 0.01609 AFIX 137 H78A 2 0.628241 -0.073456 0.381489 11.00000 -1.50000 H78B 2 0.656370 -0.103163 0.443588 11.00000 -1.50000 H78C 2 0.588271 -0.055476 0.434546 11.00000 -1.50000 AFIX 0 C79 1 0.476536 -0.130378 0.439680 11.00000 0.05963 0.14399 = 0.12850 0.10727 0.01724 0.03285 AFIX 137 H79A 2 0.463709 -0.100374 0.459519 11.00000 -1.50000 H79B 2 0.521710 -0.151567 0.469182 11.00000 -1.50000 H79C 2 0.416128 -0.148344 0.421927 11.00000 -1.50000 AFIX 0 C80 1 0.338595 0.057721 0.147627 11.00000 0.01945 0.03549 = 0.02715 0.00200 0.00939 -0.00166 AFIX 23 H80A 2 0.392449 0.080073 0.168036 11.00000 -1.20000 H80B 2 0.311139 0.069240 0.105707 11.00000 -1.20000 AFIX 0 C81 1 0.376701 0.005682 0.147630 11.00000 0.01946 0.03842 = 0.02006 -0.00099 0.00355 0.00025 C82 1 0.516475 -0.038946 0.134684 11.00000 0.02635 0.04122 = 0.04551 -0.01044 0.01116 0.00662 C83 1 0.540902 -0.066064 0.193680 11.00000 0.04836 0.05106 = 0.05144 -0.00865 0.00162 0.02258 AFIX 137 H83A 2 0.573546 -0.043438 0.226279 11.00000 -1.50000 H83B 2 0.583432 -0.094011 0.193020 11.00000 -1.50000 H83C 2 0.481616 -0.078381 0.200113 11.00000 -1.50000 AFIX 0 C84 1 0.458938 -0.070616 0.082567 11.00000 0.04509 0.06654 = 0.04699 -0.02164 0.01431 0.00597 AFIX 137 H84A 2 0.402475 -0.084154 0.091488 11.00000 -1.50000 H84B 2 0.499272 -0.097845 0.076340 11.00000 -1.50000 H84C 2 0.437877 -0.050319 0.046186 11.00000 -1.50000 AFIX 0 C85 1 0.606501 -0.018941 0.123284 11.00000 0.03793 0.06612 = 0.10798 -0.01541 0.03906 0.00562 AFIX 137 H85A 2 0.588609 -0.001026 0.085057 11.00000 -1.50000 H85B 2 0.649346 -0.046490 0.121610 11.00000 -1.50000 H85C 2 0.639710 0.003617 0.155820 11.00000 -1.50000 AFIX 0 FLAT 0.01 C86A C87A C88A C89A C90A C91A C92A FLAT 0.01 C86B C87B C88B C89B C90B C91B C92B SADI 0.01 C86A C87A C87A C88A C88A C89A C89A C90A C90A C91A C91A C86A = C86B C87B C87B C88B C88B C89B C89B C90B C90B C91B C91B C86B DFIX 1.54 .01 C86A C92A C86B C92B SADI 0.02 C86A C88A C87A C89A C88A C90A C89A C91A C90A C86A C91A C87A = C86B C88B C87B C89B C88B C90B C89B C91B C90B C86B C91B C87B SADI 0.03 C86A C89A C87A C90A C88A C91A C86B C89B C87B C90B C88B C91B SADI 0.02 C92A C87A C92A C91A C92B C87B C92B C91B simu 0.01 C86A > C92B PART 1 C86A 1 0.208186 0.820456 0.438276 21.00000 0.05974 0.03376 = 0.04762 -0.00594 0.02867 0.00114 C87A 1 0.136285 0.789918 0.404680 21.00000 0.05568 0.03666 = 0.07473 -0.01932 0.03691 -0.00886 AFIX 43 H87A 2 0.132201 0.756743 0.417177 21.00000 -1.20000 AFIX 0 C88A 1 0.070520 0.807151 0.353257 21.00000 0.04778 0.05659 = 0.07851 -0.02734 0.02008 -0.00136 AFIX 43 H88A 2 0.021009 0.785703 0.330710 21.00000 -1.20000 AFIX 0 C89A 1 0.074782 0.854967 0.333607 21.00000 0.05081 0.05875 = 0.06071 -0.01546 0.00649 0.00639 AFIX 43 H89A 2 0.029390 0.866264 0.297545 21.00000 -1.20000 AFIX 0 C90A 1 0.145497 0.885993 0.366870 21.00000 0.04831 0.04788 = 0.05420 0.00300 0.01346 0.00132 AFIX 43 H90A 2 0.148887 0.919191 0.354245 21.00000 -1.20000 AFIX 0 C91A 1 0.212221 0.868713 0.419133 21.00000 0.04740 0.03978 = 0.04935 0.00237 0.01172 -0.00600 AFIX 43 H91A 2 0.261204 0.890283 0.442002 21.00000 -1.20000 AFIX 0 C92A 1 0.281787 0.802683 0.495176 21.00000 0.12849 0.07677 = 0.04219 0.00597 0.01954 0.03718 AFIX 123 H92A 2 0.326423 0.829701 0.512622 20.50000 -1.50000 H92B 2 0.317730 0.774747 0.485915 20.50000 -1.50000 H92C 2 0.248944 0.792075 0.523896 20.50000 -1.50000 H92D 2 0.268975 0.767981 0.502333 20.50000 -1.50000 H92E 2 0.277668 0.822935 0.529040 20.50000 -1.50000 H92F 2 0.346454 0.805607 0.491060 20.50000 -1.50000 AFIX 0 PART 2 C86B 1 0.152105 0.802390 0.416376 -21.00000 0.05532 0.03966 = 0.06510 -0.00107 0.03531 -0.00447 C87B 1 0.073100 0.801920 0.365950 -21.00000 0.04863 0.05028 = 0.06224 -0.01376 0.03207 -0.00477 AFIX 43 H87B 2 0.032365 0.773689 0.356636 -21.00000 -1.20000 AFIX 0 C88B 1 0.053685 0.842824 0.329102 -21.00000 0.04495 0.05555 = 0.06383 -0.00940 0.02251 -0.00466 AFIX 43 H88B 2 -0.000711 0.843015 0.294137 -21.00000 -1.20000 AFIX 0 C89B 1 0.113377 0.883430 0.343115 -21.00000 0.04821 0.05440 = 0.06463 0.00740 0.01044 -0.00195 AFIX 43 H89B 2 0.100134 0.911596 0.317589 -21.00000 -1.20000 AFIX 0 C90B 1 0.192768 0.883571 0.394237 -21.00000 0.05076 0.04989 = 0.06493 0.00577 0.00727 -0.01329 AFIX 43 H90B 2 0.233408 0.911827 0.403788 -21.00000 -1.20000 AFIX 0 C91B 1 0.212516 0.842609 0.431127 -21.00000 0.05231 0.04674 = 0.06154 0.00165 0.01506 -0.01138 AFIX 43 H91B 2 0.266885 0.842188 0.466105 -21.00000 -1.20000 AFIX 0 C92B 1 0.169579 0.756514 0.454893 -21.00000 0.10342 0.06921 = 0.10699 0.04502 0.07013 0.03583 AFIX 123 H92G 2 0.227554 0.761060 0.489219 -20.50000 -1.50000 H92H 2 0.178405 0.728036 0.431163 -20.50000 -1.50000 H92I 2 0.114138 0.750624 0.469335 -20.50000 -1.50000 H92J 2 0.119178 0.732087 0.437259 -20.50000 -1.50000 H92K 2 0.168326 0.765110 0.495315 -20.50000 -1.50000 H92L 2 0.232593 0.742523 0.457143 -20.50000 -1.50000 PART 0 HKLF 4 END ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15443 _refine_ls_number_parameters 1058 _refine_ls_number_restraints 337 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.1070 _refine_ls_wR_factor_gt 0.0973 _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_restrained_S_all 0.959 _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 O1 O 0.30612(7) 0.24196(4) 0.15306(5) 0.0213(3) Uani 1 1 d . . . O2 O 0.39921(9) 0.21088(5) 0.07582(5) 0.0387(3) Uani 1 1 d . . . O3 O 0.52073(8) 0.18024(5) 0.15218(5) 0.0337(3) Uani 1 1 d . . . O4 O 0.41122(8) 0.24079(4) 0.33371(5) 0.0242(3) Uani 1 1 d . . . O5 O 0.52793(9) 0.29632(5) 0.28404(6) 0.0381(3) Uani 1 1 d . . . O6 O 0.65918(8) 0.27016(5) 0.35741(5) 0.0335(3) Uani 1 1 d . . . O7 O 0.37909(8) 0.12554(4) 0.39890(5) 0.0247(3) Uani 1 1 d . . . O8 O 0.43943(9) 0.12025(5) 0.26452(5) 0.0338(3) Uani 1 1 d . . . O9 O 0.51360(9) 0.10116(5) 0.36135(5) 0.0375(3) Uani 1 1 d . . . O10 O 0.28911(8) 0.01314(4) 0.30077(5) 0.0225(3) Uani 1 1 d . . . O11 O 0.42240(13) -0.02821(7) 0.39879(7) 0.0870(7) Uani 1 1 d . . . O12 O 0.44557(9) -0.09031(5) 0.34247(5) 0.0433(4) Uani 1 1 d . . . O13 O 0.26659(8) 0.06037(4) 0.17706(5) 0.0249(3) Uani 1 1 d . . . O14 O 0.33556(9) -0.03140(5) 0.15462(6) 0.0351(3) Uani 1 1 d . . . O15 O 0.46219(8) 0.00728(5) 0.13770(6) 0.0345(3) Uani 1 1 d . . . C1 C 0.18361(11) 0.18657(6) 0.16392(7) 0.0199(4) Uani 1 1 d . . . C2 C 0.11438(12) 0.17538(6) 0.19130(7) 0.0218(4) Uani 1 1 d . . . H2 H 0.0779 0.1459 0.1801 0.026 Uiso 1 1 calc R . . C3 C 0.09626(11) 0.20584(6) 0.23472(7) 0.0210(4) Uani 1 1 d . . . C4 C 0.15178(11) 0.24794(6) 0.25079(7) 0.0215(4) Uani 1 1 d . . . H4 H 0.1402 0.2694 0.2800 0.026 Uiso 1 1 calc R . . C5 C 0.22454(11) 0.26034(6) 0.22575(7) 0.0195(4) Uani 1 1 d . . . C6 C 0.23839(11) 0.22958(6) 0.18179(7) 0.0191(4) Uani 1 1 d . . . C7 C 0.28910(12) 0.30508(6) 0.24943(7) 0.0214(4) Uani 1 1 d . . . H7A H 0.3521 0.3006 0.2423 0.026 Uiso 1 1 calc R . . H7B H 0.2587 0.3355 0.2285 0.026 Uiso 1 1 calc R . . C8 C 0.30304(11) 0.30949(6) 0.31581(7) 0.0204(4) Uani 1 1 d . . . C9 C 0.24826(12) 0.34278(6) 0.33713(7) 0.0211(4) Uani 1 1 d . . . H9 H 0.2141 0.3682 0.3113 0.025 Uiso 1 1 calc R . . C10 C 0.24202(12) 0.33993(6) 0.39519(7) 0.0216(4) Uani 1 1 d . . . C11 C 0.29029(12) 0.30137(6) 0.43104(7) 0.0231(4) Uani 1 1 d . . . H11 H 0.2861 0.2986 0.4706 0.028 Uiso 1 1 calc R . . C12 C 0.34443(11) 0.26664(6) 0.41166(7) 0.0214(4) Uani 1 1 d . . . C13 C 0.35534(11) 0.27355(6) 0.35505(7) 0.0204(4) Uani 1 1 d . . . C14 C 0.38200(12) 0.22120(6) 0.45020(7) 0.0237(4) Uani 1 1 d . . . H14A H 0.4121 0.2320 0.4922 0.028 Uiso 1 1 calc R . . H14B H 0.4327 0.2055 0.4363 0.028 Uiso 1 1 calc R . . C15 C 0.30490(12) 0.18270(6) 0.44888(7) 0.0215(4) Uani 1 1 d . . . C16 C 0.23643(12) 0.19171(6) 0.47833(7) 0.0245(4) Uani 1 1 d . . . H16 H 0.2349 0.2234 0.4957 0.029 Uiso 1 1 calc R . . C17 C 0.17042(12) 0.15611(6) 0.48324(7) 0.0238(4) Uani 1 1 d . . . C18 C 0.17732(12) 0.10942(6) 0.45931(7) 0.0234(4) Uani 1 1 d . . . H18 H 0.1347 0.0841 0.4637 0.028 Uiso 1 1 calc R . . C19 C 0.24345(12) 0.09814(6) 0.42937(7) 0.0208(4) Uani 1 1 d . . . C20 C 0.30600(11) 0.13597(6) 0.42356(7) 0.0215(4) Uani 1 1 d . . . C21 C 0.25364(12) 0.04550(6) 0.40882(7) 0.0236(4) Uani 1 1 d . . . H21A H 0.2558 0.0227 0.4423 0.028 Uiso 1 1 calc R . . H21B H 0.3162 0.0428 0.4007 0.028 Uiso 1 1 calc R . . C22 C 0.17459(12) 0.02796(6) 0.35328(7) 0.0214(4) Uani 1 1 d . . . C23 C 0.07917(12) 0.02513(6) 0.35416(8) 0.0250(4) Uani 1 1 d . . . H23 H 0.0653 0.0346 0.3897 0.030 Uiso 1 1 calc R . . C24 C 0.00390(12) 0.00909(6) 0.30549(8) 0.0258(4) Uani 1 1 d . . . C25 C 0.02677(12) -0.00309(6) 0.25350(8) 0.0245(4) Uani 1 1 d . . . H25 H -0.0237 -0.0131 0.2191 0.029 Uiso 1 1 calc R . . C26 C 0.11962(12) -0.00126(6) 0.24980(7) 0.0206(4) Uani 1 1 d . . . C27 C 0.19385(12) 0.01275(6) 0.30123(7) 0.0205(4) Uani 1 1 d . . . C28 C 0.13630(12) -0.01317(6) 0.19009(7) 0.0217(4) Uani 1 1 d . . . H28A H 0.2055 -0.0203 0.1971 0.026 Uiso 1 1 calc R . . H28B H 0.0994 -0.0432 0.1728 0.026 Uiso 1 1 calc R . . C29 C 0.10604(12) 0.02910(6) 0.14561(7) 0.0204(4) Uani 1 1 d . . . C30 C 0.01057(12) 0.03420(6) 0.11026(7) 0.0238(4) Uani 1 1 d . . . H30 H -0.0345 0.0096 0.1129 0.029 Uiso 1 1 calc R . . C31 C -0.02174(12) 0.07370(6) 0.07125(7) 0.0236(4) Uani 1 1 d . . . C32 C 0.04545(12) 0.11012(6) 0.07083(7) 0.0225(4) Uani 1 1 d . . . H32 H 0.0253 0.1379 0.0452 0.027 Uiso 1 1 calc R . . C33 C 0.14103(12) 0.10743(6) 0.10654(7) 0.0209(4) Uani 1 1 d . . . C34 C 0.17177(11) 0.06506(6) 0.14109(7) 0.0196(4) Uani 1 1 d . . . C35 C 0.20189(12) 0.15371(6) 0.11558(7) 0.0240(4) Uani 1 1 d . . . H35A H 0.1866 0.1723 0.0774 0.029 Uiso 1 1 calc R . . H35B H 0.2708 0.1444 0.1274 0.029 Uiso 1 1 calc R . . C36 C 0.02139(12) 0.19032(6) 0.26519(7) 0.0237(4) Uani 1 1 d . . . C37 C 0.05602(13) 0.14260(7) 0.30037(8) 0.0344(5) Uani 1 1 d . . . H37A H 0.0615 0.1164 0.2727 0.052 Uiso 1 1 calc R . . H37B H 0.0097 0.1326 0.3210 0.052 Uiso 1 1 calc R . . H37C H 0.1191 0.1483 0.3300 0.052 Uiso 1 1 calc R . . C38 C -0.07646(12) 0.18063(7) 0.21853(8) 0.0355(5) Uani 1 1 d . . . H38A H -0.0697 0.1546 0.1910 0.053 Uiso 1 1 calc R . . H38B H -0.0995 0.2111 0.1959 0.053 Uiso 1 1 calc R . . H38C H -0.1228 0.1701 0.2389 0.053 Uiso 1 1 calc R . . C39 C 0.00805(14) 0.22945(7) 0.30889(9) 0.0405(5) Uani 1 1 d . . . H39A H -0.0404 0.2181 0.3272 0.061 Uiso 1 1 calc R . . H39B H -0.0134 0.2605 0.2873 0.061 Uiso 1 1 calc R . . H39C H 0.0694 0.2349 0.3403 0.061 Uiso 1 1 calc R . . C40 C 0.17770(12) 0.37389(6) 0.41877(7) 0.0248(4) Uani 1 1 d . . . C41 C 0.23807(14) 0.39966(7) 0.47632(8) 0.0328(5) Uani 1 1 d . . . H41A H 0.2709 0.3747 0.5059 0.049 Uiso 1 1 calc R . . H41B H 0.1959 0.4197 0.4927 0.049 Uiso 1 1 calc R . . H41C H 0.2860 0.4211 0.4672 0.049 Uiso 1 1 calc R . . C42 C 0.09922(13) 0.34240(7) 0.43228(9) 0.0350(5) Uani 1 1 d . . . H42A H 0.1293 0.3178 0.4631 0.053 Uiso 1 1 calc R . . H42B H 0.0615 0.3254 0.3956 0.053 Uiso 1 1 calc R . . H42C H 0.0568 0.3638 0.4467 0.053 Uiso 1 1 calc R . . C43 C 0.12703(14) 0.41330(7) 0.37313(8) 0.0334(5) Uani 1 1 d . . . H43A H 0.0857 0.4335 0.3899 0.050 Uiso 1 1 calc R . . H43B H 0.0877 0.3972 0.3363 0.050 Uiso 1 1 calc R . . H43C H 0.1753 0.4345 0.3639 0.050 Uiso 1 1 calc R . . C44 C 0.09780(13) 0.16564(7) 0.51763(8) 0.0294(4) Uani 1 1 d . . . C45 C 0.1365(2) 0.14296(12) 0.57959(11) 0.0918(11) Uani 1 1 d . . . H45A H 0.1985 0.1582 0.6009 0.138 Uiso 1 1 calc R . . H45B H 0.1453 0.1073 0.5759 0.138 Uiso 1 1 calc R . . H45C H 0.0907 0.1487 0.6020 0.138 Uiso 1 1 calc R . . C46 C 0.08353(18) 0.22046(8) 0.52592(12) 0.0607(7) Uani 1 1 d . . . H46A H 0.0620 0.2367 0.4866 0.091 Uiso 1 1 calc R . . H46B H 0.1445 0.2352 0.5500 0.091 Uiso 1 1 calc R . . H46C H 0.0348 0.2250 0.5465 0.091 Uiso 1 1 calc R . . C47 C 0.00049(17) 0.14388(11) 0.48428(14) 0.0909(11) Uani 1 1 d . . . H47A H -0.0457 0.1518 0.5058 0.136 Uiso 1 1 calc R . . H47B H 0.0062 0.1078 0.4817 0.136 Uiso 1 1 calc R . . H47C H -0.0220 0.1579 0.4438 0.136 Uiso 1 1 calc R . . C48 C -0.10032(12) 0.00539(7) 0.30663(8) 0.0302(4) Uani 1 1 d . . . C49 C -0.13706(14) -0.04758(7) 0.29259(9) 0.0395(5) Uani 1 1 d . . . H49A H -0.0970 -0.0701 0.3229 0.059 Uiso 1 1 calc R . . H49B H -0.1338 -0.0571 0.2529 0.059 Uiso 1 1 calc R . . H40C H -0.2039 -0.0496 0.2930 0.059 Uiso 1 1 calc R . . C50 C -0.16349(14) 0.04034(8) 0.25909(10) 0.0463(6) Uani 1 1 d . . . H50A H -0.2306 0.0375 0.2588 0.069 Uiso 1 1 calc R . . H50B H -0.1588 0.0313 0.2195 0.069 Uiso 1 1 calc R . . H50C H -0.1415 0.0745 0.2685 0.069 Uiso 1 1 calc R . . C51 C -0.10990(15) 0.01902(9) 0.36782(9) 0.0510(6) Uani 1 1 d . . . H51A H -0.0680 -0.0024 0.3987 0.077 Uiso 1 1 calc R . . H51B H -0.1769 0.0146 0.3672 0.077 Uiso 1 1 calc R . . H51C H -0.0910 0.0537 0.3769 0.077 Uiso 1 1 calc R . . C52 C -0.12603(12) 0.07696(7) 0.03018(8) 0.0318(5) Uani 1 1 d . . . C53 C -0.12932(18) 0.06046(15) -0.03108(12) 0.1248(16) Uani 1 1 d . . . H53A H -0.1945 0.0652 -0.0586 0.187 Uiso 1 1 calc R . . H53B H -0.1120 0.0253 -0.0300 0.187 Uiso 1 1 calc R . . H53C H -0.0836 0.0800 -0.0449 0.187 Uiso 1 1 calc R . . C54 C -0.19433(15) 0.04747(11) 0.05495(13) 0.0910(11) Uani 1 1 d . . . H54A H -0.2610 0.0551 0.0317 0.137 Uiso 1 1 calc R . . H54B H -0.1836 0.0563 0.0971 0.137 Uiso 1 1 calc R . . H54C H -0.1824 0.0120 0.0520 0.137 Uiso 1 1 calc R . . C55 C -0.16341(17) 0.12986(9) 0.02708(13) 0.0809(9) Uani 1 1 d . . . H55A H -0.1259 0.1512 0.0087 0.121 Uiso 1 1 calc R . . H55B H -0.1570 0.1417 0.0677 0.121 Uiso 1 1 calc R . . H55C H -0.2313 0.1307 0.0028 0.121 Uiso 1 1 calc R . . C56 C 0.39710(11) 0.21819(6) 0.17768(7) 0.0226(4) Uani 1 1 d . . . H56A H 0.3894 0.1885 0.2006 0.027 Uiso 1 1 calc R . . H56B H 0.4425 0.2411 0.2055 0.027 Uiso 1 1 calc R . . C57 C 0.43646(12) 0.20337(6) 0.12809(8) 0.0234(4) Uani 1 1 d . . . C58 C 0.57984(13) 0.16242(7) 0.11517(8) 0.0342(5) Uani 1 1 d . . . C59 C 0.61609(18) 0.20603(9) 0.08911(13) 0.0729(8) Uani 1 1 d . . . H59A H 0.5625 0.2215 0.0583 0.109 Uiso 1 1 calc R . . H59B H 0.6651 0.1951 0.0711 0.109 Uiso 1 1 calc R . . H59C H 0.6445 0.2301 0.1209 0.109 Uiso 1 1 calc R . . C60 C 0.66086(16) 0.13546(10) 0.16113(10) 0.0654(7) Uani 1 1 d . . . H60A H 0.6962 0.1589 0.1920 0.098 Uiso 1 1 calc R . . H60B H 0.7048 0.1211 0.1412 0.098 Uiso 1 1 calc R . . H60C H 0.6339 0.1090 0.1798 0.098 Uiso 1 1 calc R . . C61 C 0.52396(15) 0.12595(8) 0.06887(10) 0.0515(6) Uani 1 1 d . . . H61A H 0.4941 0.1012 0.0881 0.077 Uiso 1 1 calc R . . H61B H 0.5677 0.1094 0.0504 0.077 Uiso 1 1 calc R . . H61C H 0.4738 0.1435 0.0379 0.077 Uiso 1 1 calc R . . C62 C 0.51207(12) 0.24350(7) 0.36363(8) 0.0290(4) Uani 1 1 d . . . H62A H 0.5390 0.2096 0.3695 0.035 Uiso 1 1 calc R . . H62B H 0.5228 0.2585 0.4037 0.035 Uiso 1 1 calc R . . C63 C 0.56492(12) 0.27373(7) 0.32909(8) 0.0273(4) Uani 1 1 d . . . C64 C 0.73122(13) 0.29227(7) 0.33175(9) 0.0367(5) Uani 1 1 d . . . C65 C 0.71678(16) 0.34752(8) 0.32457(12) 0.0589(7) Uani 1 1 d . . . H65A H 0.6579 0.3544 0.2916 0.088 Uiso 1 1 calc R . . H65B H 0.7721 0.3624 0.3156 0.088 Uiso 1 1 calc R . . H65C H 0.7109 0.3617 0.3618 0.088 Uiso 1 1 calc R . . C66 C 0.72466(15) 0.26632(9) 0.27327(10) 0.0538(6) Uani 1 1 d . . . H66A H 0.7308 0.2305 0.2800 0.081 Uiso 1 1 calc R . . H66B H 0.7767 0.2780 0.2583 0.081 Uiso 1 1 calc R . . H66C H 0.6623 0.2737 0.2437 0.081 Uiso 1 1 calc R . . C67 C 0.82503(13) 0.28009(9) 0.37927(10) 0.0522(6) Uani 1 1 d . . . H67A H 0.8260 0.2957 0.4173 0.078 Uiso 1 1 calc R . . H67B H 0.8790 0.2926 0.3667 0.078 Uiso 1 1 calc R . . H67C H 0.8309 0.2441 0.3846 0.078 Uiso 1 1 calc R . . C68 C 0.35266(12) 0.12748(6) 0.33518(7) 0.0242(4) Uani 1 1 d . . . H68A H 0.3278 0.1608 0.3210 0.029 Uiso 1 1 calc R . . H68B H 0.3013 0.1030 0.3176 0.029 Uiso 1 1 calc R . . C69 C 0.43951(13) 0.11619(6) 0.31588(8) 0.0261(4) Uani 1 1 d . . . C70 C 0.60385(13) 0.08286(8) 0.35256(9) 0.0404(5) Uani 1 1 d . . . C71 C 0.58250(14) 0.03975(7) 0.30951(9) 0.0427(5) Uani 1 1 d . . . H71A H 0.5405 0.0162 0.3213 0.064 Uiso 1 1 calc R . . H71B H 0.6429 0.0233 0.3105 0.064 Uiso 1 1 calc R . . H71C H 0.5503 0.0518 0.2688 0.064 Uiso 1 1 calc R . . C72 C 0.65914(16) 0.06572(10) 0.41580(10) 0.0642(7) Uani 1 1 d . . . H72A H 0.6712 0.0941 0.4432 0.096 Uiso 1 1 calc R . . H72B H 0.7207 0.0511 0.4158 0.096 Uiso 1 1 calc R . . H72C H 0.6211 0.0409 0.4291 0.096 Uiso 1 1 calc R . . C73 C 0.65441(15) 0.12480(8) 0.33151(11) 0.0556(6) Uani 1 1 d . . . H73A H 0.6146 0.1360 0.2919 0.083 Uiso 1 1 calc R . . H73B H 0.7167 0.1132 0.3290 0.083 Uiso 1 1 calc R . . H73C H 0.6646 0.1523 0.3600 0.083 Uiso 1 1 calc R . . C74 C 0.32872(12) -0.03426(6) 0.29557(7) 0.0266(4) Uani 1 1 d . . . H74A H 0.3583 -0.0334 0.2627 0.032 Uiso 1 1 calc R . . H74B H 0.2764 -0.0591 0.2850 0.032 Uiso 1 1 calc R . . C75 C 0.40329(13) -0.04952(7) 0.35269(8) 0.0299(4) Uani 1 1 d . . . C76 C 0.51971(15) -0.11630(7) 0.39108(9) 0.0434(6) Uani 1 1 d . . . C77 C 0.5425(2) -0.16075(11) 0.35989(14) 0.1369(17) Uani 1 1 d . . . H77A H 0.4838 -0.1802 0.3429 0.205 Uiso 1 1 calc R . . H77B H 0.5907 -0.1811 0.3887 0.205 Uiso 1 1 calc R . . H77C H 0.5679 -0.1501 0.3277 0.205 Uiso 1 1 calc R . . C78 C 0.60536(15) -0.08441(9) 0.41466(11) 0.0606(7) Uani 1 1 d . . . H78A H 0.6282 -0.0735 0.3815 0.091 Uiso 1 1 calc R . . H78B H 0.6564 -0.1032 0.4436 0.091 Uiso 1 1 calc R . . H78C H 0.5883 -0.0555 0.4345 0.091 Uiso 1 1 calc R . . C79 C 0.47654(19) -0.13038(13) 0.43968(14) 0.1133(13) Uani 1 1 d . . . H79A H 0.4637 -0.1004 0.4595 0.170 Uiso 1 1 calc R . . H79B H 0.5217 -0.1516 0.4692 0.170 Uiso 1 1 calc R . . H79C H 0.4161 -0.1483 0.4219 0.170 Uiso 1 1 calc R . . C80 C 0.33860(12) 0.05772(7) 0.14763(8) 0.0269(4) Uani 1 1 d . . . H80A H 0.3924 0.0801 0.1680 0.032 Uiso 1 1 calc R . . H80B H 0.3111 0.0692 0.1057 0.032 Uiso 1 1 calc R . . C81 C 0.37670(12) 0.00568(7) 0.14763(7) 0.0265(4) Uani 1 1 d . . . C82 C 0.51647(13) -0.03895(7) 0.13468(9) 0.0377(5) Uani 1 1 d . . . C83 C 0.54090(16) -0.06606(8) 0.19368(9) 0.0534(6) Uani 1 1 d . . . H83A H 0.5735 -0.0434 0.2263 0.080 Uiso 1 1 calc R . . H83B H 0.5834 -0.0940 0.1930 0.080 Uiso 1 1 calc R . . H83C H 0.4816 -0.0784 0.2001 0.080 Uiso 1 1 calc R . . C84 C 0.45894(15) -0.07062(9) 0.08257(9) 0.0528(6) Uani 1 1 d . . . H84A H 0.4025 -0.0842 0.0915 0.079 Uiso 1 1 calc R . . H84B H 0.4993 -0.0978 0.0763 0.079 Uiso 1 1 calc R . . H84C H 0.4379 -0.0503 0.0462 0.079 Uiso 1 1 calc R . . C85 C 0.60650(16) -0.01894(9) 0.12328(13) 0.0669(8) Uani 1 1 d . . . H85A H 0.5886 -0.0010 0.0851 0.100 Uiso 1 1 calc R . . H85B H 0.6493 -0.0465 0.1216 0.100 Uiso 1 1 calc R . . H85C H 0.6397 0.0036 0.1558 0.100 Uiso 1 1 calc R . . C86A C 0.2082(3) 0.82046(13) 0.43828(15) 0.0443(10) Uani 0.721(4) 1 d PDU A 1 C87A C 0.1363(3) 0.78992(14) 0.40468(18) 0.0519(11) Uani 0.721(4) 1 d PDU A 1 H87A H 0.1322 0.7567 0.4172 0.062 Uiso 0.721(4) 1 calc PR A 1 C88A C 0.0705(3) 0.80715(17) 0.3533(2) 0.0608(13) Uani 0.721(4) 1 d PDU A 1 H88A H 0.0210 0.7857 0.3307 0.073 Uiso 0.721(4) 1 calc PR A 1 C89A C 0.0748(3) 0.85497(17) 0.3336(2) 0.0591(13) Uani 0.721(4) 1 d PDU A 1 H89A H 0.0294 0.8663 0.2975 0.071 Uiso 0.721(4) 1 calc PR A 1 C90A C 0.1455(3) 0.88599(15) 0.36687(19) 0.0506(11) Uani 0.721(4) 1 d PDU A 1 H90A H 0.1489 0.9192 0.3542 0.061 Uiso 0.721(4) 1 calc PR A 1 C91A C 0.2122(3) 0.86871(14) 0.41913(17) 0.0462(11) Uani 0.721(4) 1 d PDU A 1 H91A H 0.2612 0.8903 0.4420 0.055 Uiso 0.721(4) 1 calc PR A 1 C92A C 0.2818(3) 0.80268(14) 0.49518(14) 0.0840(15) Uani 0.721(4) 1 d PDU A 1 H92A H 0.3264 0.8297 0.5126 0.126 Uiso 0.3604(19) 1 calc PR A 1 H92B H 0.3177 0.7747 0.4859 0.126 Uiso 0.3604(19) 1 calc PR A 1 H92C H 0.2489 0.7921 0.5239 0.126 Uiso 0.3604(19) 1 calc PR A 1 H92D H 0.2690 0.7680 0.5023 0.126 Uiso 0.3604(19) 1 calc PR A 1 H92E H 0.2777 0.8229 0.5290 0.126 Uiso 0.3604(19) 1 calc PR A 1 H92F H 0.3465 0.8056 0.4911 0.126 Uiso 0.3604(19) 1 calc PR A 1 C86B C 0.1521(6) 0.8024(3) 0.4164(4) 0.050(2) Uani 0.279(4) 1 d PDU A 2 C87B C 0.0731(7) 0.8019(4) 0.3659(4) 0.050(2) Uani 0.279(4) 1 d PDU A 2 H87B H 0.0324 0.7737 0.3566 0.060 Uiso 0.279(4) 1 calc PR A 2 C88B C 0.0537(8) 0.8428(4) 0.3291(5) 0.053(2) Uani 0.279(4) 1 d PDU A 2 H88B H -0.0007 0.8430 0.2941 0.064 Uiso 0.279(4) 1 calc PR A 2 C89B C 0.1134(7) 0.8834(4) 0.3431(4) 0.057(3) Uani 0.279(4) 1 d PDU A 2 H89B H 0.1001 0.9116 0.3176 0.069 Uiso 0.279(4) 1 calc PR A 2 C90B C 0.1928(7) 0.8836(3) 0.3942(5) 0.058(3) Uani 0.279(4) 1 d PDU A 2 H90B H 0.2334 0.9118 0.4038 0.069 Uiso 0.279(4) 1 calc PR A 2 C91B C 0.2125(6) 0.8426(3) 0.4311(4) 0.054(3) Uani 0.279(4) 1 d PDU A 2 H91B H 0.2669 0.8422 0.4661 0.065 Uiso 0.279(4) 1 calc PR A 2 C92B C 0.1696(7) 0.7565(3) 0.4549(4) 0.085(3) Uani 0.279(4) 1 d PDU A 2 H92G H 0.2276 0.7611 0.4892 0.127 Uiso 0.1396(19) 1 calc PR A 2 H92H H 0.1784 0.7280 0.4312 0.127 Uiso 0.1396(19) 1 calc PR A 2 H92I H 0.1141 0.7506 0.4693 0.127 Uiso 0.1396(19) 1 calc PR A 2 H92J H 0.1192 0.7321 0.4373 0.127 Uiso 0.1396(19) 1 calc PR A 2 H92K H 0.1683 0.7651 0.4953 0.127 Uiso 0.1396(19) 1 calc PR A 2 H92L H 0.2326 0.7425 0.4571 0.127 Uiso 0.1396(19) 1 calc PR A 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 O1 0.0191(6) 0.0242(7) 0.0225(6) 0.0031(5) 0.0091(5) 0.0008(5) O2 0.0375(8) 0.0578(9) 0.0230(7) 0.0073(6) 0.0125(6) 0.0144(7) O3 0.0231(7) 0.0506(9) 0.0272(7) -0.0062(6) 0.0072(6) 0.0091(6) O4 0.0196(6) 0.0246(7) 0.0289(7) -0.0023(5) 0.0080(5) 0.0019(5) O5 0.0276(7) 0.0496(9) 0.0352(8) 0.0038(7) 0.0068(6) -0.0087(6) O6 0.0191(7) 0.0447(8) 0.0367(8) -0.0060(6) 0.0085(6) -0.0017(6) O7 0.0219(6) 0.0324(7) 0.0200(6) -0.0019(5) 0.0069(5) 0.0038(5) O8 0.0418(8) 0.0353(8) 0.0290(8) 0.0003(6) 0.0177(6) 0.0013(6) O9 0.0265(7) 0.0578(9) 0.0290(7) -0.0056(6) 0.0097(6) 0.0110(6) O10 0.0197(6) 0.0205(6) 0.0265(7) 0.0021(5) 0.0059(5) 0.0048(5) O11 0.0994(14) 0.1028(14) 0.0331(9) -0.0227(9) -0.0180(9) 0.0777(12) O12 0.0462(8) 0.0370(8) 0.0323(8) -0.0074(6) -0.0094(6) 0.0253(7) O13 0.0181(6) 0.0365(7) 0.0205(6) 0.0000(5) 0.0065(5) -0.0006(5) O14 0.0323(8) 0.0337(8) 0.0431(8) -0.0025(6) 0.0173(6) -0.0006(6) O15 0.0230(7) 0.0395(8) 0.0436(8) -0.0028(6) 0.0139(6) 0.0026(6) C1 0.0207(9) 0.0202(9) 0.0179(9) 0.0008(7) 0.0045(7) 0.0007(7) C2 0.0215(9) 0.0213(9) 0.0219(9) -0.0018(8) 0.0055(8) -0.0032(7) C3 0.0175(9) 0.0242(10) 0.0193(9) 0.0017(8) 0.0029(7) 0.0016(8) C4 0.0211(9) 0.0237(10) 0.0208(9) -0.0036(8) 0.0079(7) 0.0028(8) C5 0.0181(9) 0.0205(9) 0.0186(9) 0.0009(7) 0.0034(7) 0.0008(7) C6 0.0175(9) 0.0229(10) 0.0175(9) 0.0038(7) 0.0061(7) 0.0013(7) C7 0.0225(9) 0.0205(10) 0.0216(9) -0.0008(7) 0.0074(7) -0.0017(7) C8 0.0195(9) 0.0196(9) 0.0218(9) -0.0014(7) 0.0059(7) -0.0041(7) C9 0.0224(9) 0.0178(9) 0.0209(9) 0.0008(7) 0.0034(7) 0.0001(7) C10 0.0235(9) 0.0197(9) 0.0205(9) -0.0028(7) 0.0053(8) -0.0020(7) C11 0.0265(10) 0.0240(10) 0.0176(9) -0.0011(7) 0.0050(8) 0.0000(8) C12 0.0187(9) 0.0208(10) 0.0215(9) -0.0012(7) 0.0013(7) -0.0010(7) C13 0.0172(9) 0.0192(9) 0.0243(9) -0.0055(7) 0.0056(7) -0.0026(7) C14 0.0216(9) 0.0246(10) 0.0226(9) 0.0004(8) 0.0036(8) 0.0026(8) C15 0.0209(9) 0.0233(10) 0.0172(9) 0.0021(7) 0.0011(7) 0.0033(8) C16 0.0266(10) 0.0230(10) 0.0235(10) -0.0006(8) 0.0070(8) 0.0053(8) C17 0.0233(10) 0.0263(10) 0.0196(9) 0.0003(8) 0.0033(8) 0.0024(8) C18 0.0207(9) 0.0258(10) 0.0218(9) 0.0005(8) 0.0039(8) -0.0011(8) C19 0.0199(9) 0.0227(10) 0.0158(9) 0.0004(7) -0.0003(7) 0.0030(7) C20 0.0187(9) 0.0275(10) 0.0164(9) 0.0009(7) 0.0023(7) 0.0060(8) C21 0.0224(9) 0.0248(10) 0.0221(9) 0.0005(8) 0.0044(8) 0.0031(8) C22 0.0244(10) 0.0166(9) 0.0219(9) 0.0005(7) 0.0051(8) 0.0017(7) C23 0.0283(10) 0.0236(10) 0.0250(10) -0.0030(8) 0.0108(8) 0.0014(8) C24 0.0257(10) 0.0227(10) 0.0285(10) -0.0026(8) 0.0077(8) 0.0002(8) C25 0.0249(10) 0.0236(10) 0.0225(10) -0.0027(8) 0.0034(8) -0.0018(8) C26 0.0242(10) 0.0160(9) 0.0206(9) 0.0009(7) 0.0056(7) 0.0015(7) C27 0.0200(9) 0.0157(9) 0.0259(10) 0.0036(7) 0.0073(8) 0.0015(7) C28 0.0228(9) 0.0195(9) 0.0225(9) -0.0016(7) 0.0062(7) -0.0005(7) C29 0.0227(9) 0.0196(9) 0.0191(9) -0.0038(7) 0.0067(7) 0.0006(7) C30 0.0222(10) 0.0221(10) 0.0264(10) -0.0021(8) 0.0063(8) -0.0037(8) C31 0.0224(10) 0.0246(10) 0.0222(9) 0.0003(8) 0.0041(8) 0.0007(8) C32 0.0282(10) 0.0211(10) 0.0188(9) 0.0010(7) 0.0080(8) 0.0026(8) C33 0.0251(10) 0.0220(10) 0.0187(9) -0.0040(7) 0.0112(8) -0.0018(8) C34 0.0171(9) 0.0265(10) 0.0153(9) -0.0050(7) 0.0051(7) 0.0006(8) C35 0.0291(10) 0.0226(10) 0.0231(9) -0.0021(8) 0.0124(8) -0.0034(8) C36 0.0210(9) 0.0263(10) 0.0252(10) -0.0004(8) 0.0090(8) -0.0005(8) C37 0.0320(11) 0.0412(12) 0.0338(11) 0.0095(9) 0.0159(9) 0.0013(9) C38 0.0236(10) 0.0444(12) 0.0391(12) 0.0045(10) 0.0104(9) -0.0033(9) C39 0.0402(12) 0.0429(13) 0.0499(13) -0.0114(10) 0.0307(11) -0.0079(10) C40 0.0302(10) 0.0226(10) 0.0226(9) -0.0015(8) 0.0095(8) 0.0055(8) C41 0.0427(12) 0.0296(11) 0.0272(10) -0.0034(8) 0.0120(9) 0.0041(9) C42 0.0363(11) 0.0355(12) 0.0377(11) -0.0021(9) 0.0178(9) 0.0050(9) C43 0.0405(12) 0.0296(11) 0.0315(11) -0.0006(9) 0.0129(9) 0.0133(9) C44 0.0309(11) 0.0290(11) 0.0333(11) -0.0026(8) 0.0173(9) -0.0006(8) C45 0.108(2) 0.129(3) 0.0671(18) 0.0500(18) 0.0698(18) 0.063(2) C46 0.0720(17) 0.0453(14) 0.0894(19) -0.0050(13) 0.0611(15) 0.0053(13) C47 0.0473(16) 0.115(2) 0.128(3) -0.079(2) 0.0531(17) -0.0289(16) C48 0.0244(10) 0.0354(11) 0.0321(11) -0.0064(9) 0.0105(8) -0.0030(9) C49 0.0336(11) 0.0450(13) 0.0454(12) -0.0049(10) 0.0200(10) -0.0118(10) C50 0.0257(11) 0.0520(14) 0.0621(15) 0.0035(11) 0.0145(10) 0.0026(10) C51 0.0321(12) 0.0799(17) 0.0465(13) -0.0221(12) 0.0200(10) -0.0075(11) C52 0.0227(10) 0.0345(11) 0.0330(11) 0.0071(9) 0.0007(8) -0.0015(9) C53 0.0374(15) 0.254(4) 0.0588(18) -0.085(2) -0.0207(13) 0.029(2) C54 0.0224(13) 0.115(2) 0.119(2) 0.067(2) -0.0038(14) -0.0042(14) C55 0.0417(15) 0.0670(18) 0.106(2) 0.0157(16) -0.0187(15) 0.0118(13) C56 0.0185(9) 0.0257(10) 0.0221(9) -0.0015(8) 0.0039(7) 0.0008(8) C57 0.0201(10) 0.0233(10) 0.0271(11) -0.0004(8) 0.0076(8) -0.0030(8) C58 0.0247(10) 0.0451(13) 0.0372(11) -0.0067(10) 0.0161(9) 0.0053(9) C59 0.0663(17) 0.0592(17) 0.121(2) 0.0030(16) 0.0697(18) 0.0022(14) C60 0.0420(14) 0.101(2) 0.0510(15) -0.0127(14) 0.0104(12) 0.0312(14) C61 0.0458(13) 0.0583(15) 0.0554(14) -0.0208(12) 0.0228(11) 0.0040(11) C62 0.0207(10) 0.0309(11) 0.0353(11) 0.0004(9) 0.0082(8) 0.0045(8) C63 0.0225(10) 0.0305(11) 0.0279(11) -0.0084(9) 0.0061(8) 0.0009(8) C64 0.0226(10) 0.0450(13) 0.0466(12) -0.0141(10) 0.0164(9) -0.0091(9) C65 0.0410(14) 0.0470(15) 0.0930(19) -0.0094(13) 0.0270(13) -0.0143(11) C66 0.0403(13) 0.0747(17) 0.0537(14) -0.0192(13) 0.0252(11) -0.0119(12) C67 0.0226(11) 0.0746(17) 0.0593(15) -0.0194(13) 0.0124(10) -0.0036(11) C68 0.0271(10) 0.0233(10) 0.0215(9) -0.0001(8) 0.0064(8) 0.0009(8) C69 0.0304(11) 0.0231(10) 0.0257(11) -0.0025(8) 0.0099(9) -0.0010(8) C70 0.0258(11) 0.0568(14) 0.0406(12) -0.0107(10) 0.0131(9) 0.0090(10) C71 0.0369(12) 0.0466(13) 0.0484(13) -0.0059(11) 0.0185(10) 0.0069(10) C72 0.0390(14) 0.099(2) 0.0488(15) -0.0132(14) 0.0042(11) 0.0278(13) C73 0.0372(13) 0.0600(16) 0.0750(17) -0.0252(13) 0.0251(12) -0.0038(11) C74 0.0273(10) 0.0272(11) 0.0233(10) -0.0005(8) 0.0046(8) 0.0093(8) C75 0.0286(10) 0.0328(11) 0.0254(10) -0.0008(9) 0.0040(8) 0.0110(9) C76 0.0410(12) 0.0352(12) 0.0392(12) 0.0016(10) -0.0097(10) 0.0198(10) C77 0.136(3) 0.086(2) 0.114(3) -0.057(2) -0.072(2) 0.089(2) C78 0.0389(13) 0.0568(16) 0.0687(17) 0.0085(13) -0.0093(12) 0.0161(12) C79 0.0596(18) 0.144(3) 0.128(3) 0.107(2) 0.0172(19) 0.0329(19) C80 0.0194(9) 0.0355(11) 0.0271(10) 0.0020(8) 0.0094(8) -0.0017(8) C81 0.0195(10) 0.0384(12) 0.0201(10) -0.0010(8) 0.0035(8) 0.0003(9) C82 0.0263(11) 0.0412(13) 0.0455(13) -0.0104(10) 0.0112(9) 0.0066(9) C83 0.0484(14) 0.0511(15) 0.0514(14) -0.0087(11) 0.0016(11) 0.0226(11) C84 0.0451(13) 0.0665(16) 0.0470(14) -0.0216(12) 0.0143(11) 0.0060(12) C85 0.0379(14) 0.0661(17) 0.108(2) -0.0154(15) 0.0391(14) 0.0056(12) C86A 0.060(2) 0.034(2) 0.0476(19) -0.0059(17) 0.0287(17) 0.001(2) C87A 0.056(2) 0.037(2) 0.075(3) -0.0193(18) 0.037(2) -0.0089(17) C88A 0.048(2) 0.057(2) 0.079(3) -0.027(2) 0.020(2) -0.001(2) C89A 0.051(3) 0.059(3) 0.061(2) -0.015(2) 0.0065(19) 0.006(2) C90A 0.048(3) 0.048(2) 0.054(3) 0.003(2) 0.013(2) 0.001(2) C91A 0.047(2) 0.040(2) 0.049(2) 0.002(2) 0.0117(17) -0.0060(19) C92A 0.128(4) 0.077(3) 0.042(2) 0.0060(19) 0.020(2) 0.037(3) C86B 0.055(4) 0.040(4) 0.065(4) -0.001(4) 0.035(3) -0.004(4) C87B 0.049(4) 0.050(4) 0.062(4) -0.014(4) 0.032(3) -0.005(4) C88B 0.045(4) 0.056(5) 0.064(4) -0.009(4) 0.023(4) -0.005(4) C89B 0.048(5) 0.054(4) 0.065(5) 0.007(4) 0.010(4) -0.002(4) C90B 0.051(5) 0.050(5) 0.065(5) 0.006(4) 0.007(4) -0.013(4) C91B 0.052(4) 0.047(5) 0.062(4) 0.002(5) 0.015(4) -0.011(5) C92B 0.103(7) 0.069(6) 0.107(7) 0.045(6) 0.070(6) 0.036(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C6 1.3949(18) . ? O1 C56 1.4272(18) . ? O2 C57 1.1947(19) . ? O3 C57 1.340(2) . ? O3 C58 1.477(2) . ? O4 C13 1.3947(19) . ? O4 C62 1.4245(19) . ? O5 C63 1.195(2) . ? O6 C63 1.335(2) . ? O6 C64 1.486(2) . ? O7 C20 1.3875(19) . ? O7 C68 1.4231(19) . ? O8 C69 1.207(2) . ? O9 C69 1.328(2) . ? O9 C70 1.478(2) . ? O10 C27 1.3925(19) . ? O10 C74 1.4248(19) . ? O11 C75 1.179(2) . ? O12 C75 1.319(2) . ? O12 C76 1.485(2) . ? O13 C34 1.3877(18) . ? O13 C80 1.4229(19) . ? O14 C81 1.204(2) . ? O15 C81 1.337(2) . ? O15 C82 1.491(2) . ? C1 C2 1.385(2) . ? C1 C6 1.399(2) . ? C1 C35 1.524(2) . ? C2 C3 1.394(2) . ? C2 H2 0.9500 . ? C3 C4 1.380(2) . ? C3 C36 1.534(2) . ? C4 C5 1.401(2) . ? C4 H4 0.9500 . ? C5 C6 1.385(2) . ? C5 C7 1.528(2) . ? C7 C8 1.509(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.393(2) . ? C8 C13 1.393(2) . ? C9 C10 1.392(2) . ? C9 H9 0.9500 . ? C10 C11 1.387(2) . ? C10 C40 1.530(2) . ? C11 C12 1.388(2) . ? C11 H11 0.9500 . ? C12 C13 1.395(2) . ? C12 C14 1.523(2) . ? C14 C15 1.525(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.396(2) . ? C15 C16 1.397(2) . ? C16 C17 1.390(2) . ? C16 H16 0.9500 . ? C17 C18 1.396(2) . ? C17 C44 1.535(2) . ? C18 C19 1.388(2) . ? C18 H18 0.9500 . ? C19 C20 1.404(2) . ? C19 C21 1.522(2) . ? C21 C22 1.526(2) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.393(2) . ? C22 C23 1.400(2) . ? C23 C24 1.388(2) . ? C23 H23 0.9500 . ? C24 C25 1.396(2) . ? C24 C48 1.531(2) . ? C25 C26 1.384(2) . ? C25 H25 0.9500 . ? C26 C27 1.403(2) . ? C26 C28 1.525(2) . ? C28 C29 1.517(2) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.391(2) . ? C29 C30 1.392(2) . ? C30 C31 1.389(2) . ? C30 H30 0.9500 . ? C31 C32 1.391(2) . ? C31 C52 1.533(2) . ? C32 C33 1.391(2) . ? C32 H32 0.9500 . ? C33 C34 1.394(2) . ? C33 C35 1.510(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C39 1.524(2) . ? C36 C37 1.530(2) . ? C36 C38 1.532(2) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C43 1.529(2) . ? C40 C41 1.533(2) . ? C40 C42 1.534(2) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C47 1.514(3) . ? C44 C46 1.516(3) . ? C44 C45 1.516(3) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C51 1.527(3) . ? C48 C49 1.528(3) . ? C48 C50 1.533(3) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H40C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.489(3) . ? C52 C54 1.522(3) . ? C52 C55 1.523(3) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.498(2) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C58 C59 1.495(3) . ? C58 C61 1.506(3) . ? C58 C60 1.519(3) . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C63 1.515(2) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C64 C65 1.509(3) . ? C64 C67 1.512(3) . ? C64 C66 1.515(3) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 C69 1.500(2) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C70 C71 1.509(3) . ? C70 C73 1.514(3) . ? C70 C72 1.525(3) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 C75 1.501(2) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C76 C78 1.478(3) . ? C76 C77 1.494(3) . ? C76 C79 1.508(3) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 C81 1.511(2) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C82 C83 1.507(3) . ? C82 C84 1.516(3) . ? C82 C85 1.517(3) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86A C87A 1.376(4) . ? C86A C91A 1.385(4) . ? C86A C92A 1.511(4) . ? C87A C88A 1.371(4) . ? C87A H87A 0.9500 . ? C88A C89A 1.379(5) . ? C88A H88A 0.9500 . ? C89A C90A 1.372(4) . ? C89A H89A 0.9500 . ? C90A C91A 1.391(4) . ? C90A H90A 0.9500 . ? C91A H91A 0.9500 . ? C92A H92A 0.9800 . ? C92A H92B 0.9800 . ? C92A H92C 0.9800 . ? C92A H92D 0.9800 . ? C92A H92E 0.9800 . ? C92A H92F 0.9800 . ? C86B C91B 1.374(6) . ? C86B C87B 1.375(6) . ? C86B C92B 1.508(8) . ? C87B C88B 1.377(7) . ? C87B H87B 0.9500 . ? C88B C89B 1.376(7) . ? C88B H88B 0.9500 . ? C89B C90B 1.388(6) . ? C89B H89B 0.9500 . ? C90B C91B 1.379(6) . ? C90B H90B 0.9500 . ? C91B H91B 0.9500 . ? C92B H92G 0.9800 . ? C92B H92H 0.9800 . ? C92B H92I 0.9800 . ? C92B H92J 0.9800 . ? C92B H92K 0.9800 . ? C92B H92L 0.9800 . ? 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 C6 O1 C56 113.91(12) . . ? C57 O3 C58 121.97(14) . . ? C13 O4 C62 114.83(12) . . ? C63 O6 C64 121.21(14) . . ? C20 O7 C68 115.61(12) . . ? C69 O9 C70 122.13(14) . . ? C27 O10 C74 115.18(13) . . ? C75 O12 C76 121.79(14) . . ? C34 O13 C80 117.18(12) . . ? C81 O15 C82 121.19(14) . . ? C2 C1 C6 118.24(15) . . ? C2 C1 C35 122.29(15) . . ? C6 C1 C35 119.46(14) . . ? C1 C2 C3 122.42(16) . . ? C1 C2 H2 118.8 . . ? C3 C2 H2 118.8 . . ? C4 C3 C2 117.31(15) . . ? C4 C3 C36 122.69(15) . . ? C2 C3 C36 119.89(15) . . ? C3 C4 C5 122.65(16) . . ? C3 C4 H4 118.7 . . ? C5 C4 H4 118.7 . . ? C6 C5 C4 117.95(15) . . ? C6 C5 C7 122.04(15) . . ? C4 C5 C7 119.93(15) . . ? C5 C6 O1 120.01(14) . . ? C5 C6 C1 121.38(15) . . ? O1 C6 C1 118.59(14) . . ? C8 C7 C5 108.08(13) . . ? C8 C7 H7A 110.1 . . ? C5 C7 H7A 110.1 . . ? C8 C7 H7B 110.1 . . ? C5 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? C9 C8 C13 118.17(15) . . ? C9 C8 C7 120.57(15) . . ? C13 C8 C7 119.90(15) . . ? C10 C9 C8 122.02(15) . . ? C10 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C11 C10 C9 117.39(15) . . ? C11 C10 C40 119.03(15) . . ? C9 C10 C40 123.32(15) . . ? C10 C11 C12 122.92(16) . . ? C10 C11 H11 118.5 . . ? C12 C11 H11 118.5 . . ? C11 C12 C13 117.49(15) . . ? C11 C12 C14 119.23(15) . . ? C13 C12 C14 123.10(15) . . ? C8 C13 O4 117.91(14) . . ? C8 C13 C12 121.43(15) . . ? O4 C13 C12 120.28(14) . . ? C12 C14 C15 114.08(13) . . ? C12 C14 H14A 108.7 . . ? C15 C14 H14A 108.7 . . ? C12 C14 H14B 108.7 . . ? C15 C14 H14B 108.7 . . ? H14A C14 H14B 107.6 . . ? C20 C15 C16 118.01(16) . . ? C20 C15 C14 121.38(15) . . ? C16 C15 C14 120.32(15) . . ? C17 C16 C15 122.52(16) . . ? C17 C16 H16 118.7 . . ? C15 C16 H16 118.7 . . ? C16 C17 C18 117.07(16) . . ? C16 C17 C44 122.24(15) . . ? C18 C17 C44 120.52(15) . . ? C19 C18 C17 123.18(16) . . ? C19 C18 H18 118.4 . . ? C17 C18 H18 118.4 . . ? C18 C19 C20 117.48(15) . . ? C18 C19 C21 120.96(15) . . ? C20 C19 C21 121.33(15) . . ? O7 C20 C15 118.05(15) . . ? O7 C20 C19 119.80(14) . . ? C15 C20 C19 121.64(15) . . ? C19 C21 C22 115.97(13) . . ? C19 C21 H21A 108.3 . . ? C22 C21 H21A 108.3 . . ? C19 C21 H21B 108.3 . . ? C22 C21 H21B 108.3 . . ? H21A C21 H21B 107.4 . . ? C27 C22 C23 117.63(15) . . ? C27 C22 C21 122.34(15) . . ? C23 C22 C21 119.99(15) . . ? C24 C23 C22 123.04(16) . . ? C24 C23 H23 118.5 . . ? C22 C23 H23 118.5 . . ? C23 C24 C25 116.71(16) . . ? C23 C24 C48 123.11(16) . . ? C25 C24 C48 120.16(15) . . ? C26 C25 C24 123.03(16) . . ? C26 C25 H25 118.5 . . ? C24 C25 H25 118.5 . . ? C25 C26 C27 117.97(15) . . ? C25 C26 C28 118.89(15) . . ? C27 C26 C28 123.12(15) . . ? O10 C27 C22 118.22(14) . . ? O10 C27 C26 120.34(14) . . ? C22 C27 C26 121.41(15) . . ? C29 C28 C26 112.10(13) . . ? C29 C28 H28A 109.2 . . ? C26 C28 H28A 109.2 . . ? C29 C28 H28B 109.2 . . ? C26 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? C34 C29 C30 118.21(15) . . ? C34 C29 C28 120.99(14) . . ? C30 C29 C28 120.73(15) . . ? C31 C30 C29 122.92(16) . . ? C31 C30 H30 118.5 . . ? C29 C30 H30 118.5 . . ? C30 C31 C32 116.72(15) . . ? C30 C31 C52 121.89(15) . . ? C32 C31 C52 121.40(15) . . ? C31 C32 C33 122.51(15) . . ? C31 C32 H32 118.7 . . ? C33 C32 H32 118.7 . . ? C32 C33 C34 118.51(15) . . ? C32 C33 C35 118.62(15) . . ? C34 C33 C35 121.81(15) . . ? O13 C34 C29 118.18(14) . . ? O13 C34 C33 120.74(14) . . ? C29 C34 C33 120.69(15) . . ? C33 C35 C1 110.94(13) . . ? C33 C35 H35A 109.5 . . ? C1 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C1 C35 H35B 109.5 . . ? H35A C35 H35B 108.0 . . ? C39 C36 C37 108.15(15) . . ? C39 C36 C38 108.36(15) . . ? C37 C36 C38 108.82(15) . . ? C39 C36 C3 112.20(14) . . ? C37 C36 C3 108.41(14) . . ? C38 C36 C3 110.81(14) . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C43 C40 C10 112.56(14) . . ? C43 C40 C41 108.86(14) . . ? C10 C40 C41 109.78(14) . . ? C43 C40 C42 107.35(15) . . ? C10 C40 C42 108.69(14) . . ? C41 C40 C42 109.54(14) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C47 C44 C46 107.55(19) . . ? C47 C44 C45 110.7(2) . . ? C46 C44 C45 107.31(19) . . ? C47 C44 C17 110.64(16) . . ? C46 C44 C17 112.00(15) . . ? C45 C44 C17 108.63(15) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C51 C48 C49 107.52(16) . . ? C51 C48 C24 112.12(15) . . ? C49 C48 C24 110.00(15) . . ? C51 C48 C50 109.02(16) . . ? C49 C48 C50 109.07(15) . . ? C24 C48 C50 109.06(15) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H40C 109.5 . . ? H49A C49 H40C 109.5 . . ? H49B C49 H40C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C48 C51 H51A 109.5 . . ? C48 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C48 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C53 C52 C54 112.2(2) . . ? C53 C52 C55 109.2(2) . . ? C54 C52 C55 104.04(19) . . ? C53 C52 C31 108.71(16) . . ? C54 C52 C31 111.73(16) . . ? C55 C52 C31 110.83(16) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? O1 C56 C57 109.65(13) . . ? O1 C56 H56A 109.7 . . ? C57 C56 H56A 109.7 . . ? O1 C56 H56B 109.7 . . ? C57 C56 H56B 109.7 . . ? H56A C56 H56B 108.2 . . ? O2 C57 O3 125.58(16) . . ? O2 C57 C56 125.90(16) . . ? O3 C57 C56 108.52(14) . . ? O3 C58 C59 108.98(16) . . ? O3 C58 C61 110.54(15) . . ? C59 C58 C61 113.72(19) . . ? O3 C58 C60 101.99(15) . . ? C59 C58 C60 111.79(19) . . ? C61 C58 C60 109.20(18) . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C58 C61 H61A 109.5 . . ? C58 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C58 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? O4 C62 C63 112.47(14) . . ? O4 C62 H62A 109.1 . . ? C63 C62 H62A 109.1 . . ? O4 C62 H62B 109.1 . . ? C63 C62 H62B 109.1 . . ? H62A C62 H62B 107.8 . . ? O5 C63 O6 126.44(17) . . ? O5 C63 C62 125.47(16) . . ? O6 C63 C62 108.08(15) . . ? O6 C64 C65 110.53(15) . . ? O6 C64 C67 101.98(16) . . ? C65 C64 C67 111.16(17) . . ? O6 C64 C66 108.82(15) . . ? C65 C64 C66 112.87(19) . . ? C67 C64 C66 110.94(17) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C64 C67 H67A 109.5 . . ? C64 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C64 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? O7 C68 C69 108.97(13) . . ? O7 C68 H68A 109.9 . . ? C69 C68 H68A 109.9 . . ? O7 C68 H68B 109.9 . . ? C69 C68 H68B 109.9 . . ? H68A C68 H68B 108.3 . . ? O8 C69 O9 125.40(16) . . ? O8 C69 C68 122.53(16) . . ? O9 C69 C68 112.07(15) . . ? O9 C70 C71 109.89(16) . . ? O9 C70 C73 109.77(17) . . ? C71 C70 C73 112.42(17) . . ? O9 C70 C72 101.27(15) . . ? C71 C70 C72 110.73(19) . . ? C73 C70 C72 112.19(18) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C73 H73A 109.5 . . ? C70 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C70 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O10 C74 C75 111.90(14) . . ? O10 C74 H74A 109.2 . . ? C75 C74 H74A 109.2 . . ? O10 C74 H74B 109.2 . . ? C75 C74 H74B 109.2 . . ? H74A C74 H74B 107.9 . . ? O11 C75 O12 125.50(17) . . ? O11 C75 C74 125.87(17) . . ? O12 C75 C74 108.62(15) . . ? C78 C76 O12 110.19(17) . . ? C78 C76 C77 111.2(2) . . ? O12 C76 C77 102.93(16) . . ? C78 C76 C79 111.4(2) . . ? O12 C76 C79 108.87(17) . . ? C77 C76 C79 111.9(3) . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C76 C79 H79A 109.5 . . ? C76 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C76 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? O13 C80 C81 111.87(14) . . ? O13 C80 H80A 109.2 . . ? C81 C80 H80A 109.2 . . ? O13 C80 H80B 109.2 . . ? C81 C80 H80B 109.2 . . ? H80A C80 H80B 107.9 . . ? O14 C81 O15 125.48(17) . . ? O14 C81 C80 125.10(16) . . ? O15 C81 C80 109.42(16) . . ? O15 C82 C83 110.10(15) . . ? O15 C82 C84 109.82(15) . . ? C83 C82 C84 112.41(18) . . ? O15 C82 C85 102.16(16) . . ? C83 C82 C85 111.07(18) . . ? C84 C82 C85 110.81(18) . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C82 C85 H85A 109.5 . . ? C82 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C82 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C87A C86A C91A 118.6(3) . . ? C87A C86A C92A 121.7(3) . . ? C91A C86A C92A 119.7(4) . . ? C88A C87A C86A 120.3(4) . . ? C88A C87A H87A 119.8 . . ? C86A C87A H87A 119.8 . . ? C87A C88A C89A 121.3(4) . . ? C87A C88A H88A 119.3 . . ? C89A C88A H88A 119.3 . . ? C90A C89A C88A 119.0(4) . . ? C90A C89A H89A 120.5 . . ? C88A C89A H89A 120.5 . . ? C89A C90A C91A 119.8(3) . . ? C89A C90A H90A 120.1 . . ? C91A C90A H90A 120.1 . . ? C86A C91A C90A 120.9(3) . . ? C86A C91A H91A 119.6 . . ? C90A C91A H91A 119.6 . . ? C86A C92A H92A 109.5 . . ? C86A C92A H92B 109.5 . . ? H92A C92A H92B 109.5 . . ? C86A C92A H92C 109.5 . . ? H92A C92A H92C 109.5 . . ? H92B C92A H92C 109.5 . . ? C86A C92A H92D 109.5 . . ? H92A C92A H92D 141.1 . . ? H92B C92A H92D 56.3 . . ? H92C C92A H92D 56.3 . . ? C86A C92A H92E 109.5 . . ? H92A C92A H92E 56.3 . . ? H92B C92A H92E 141.1 . . ? H92C C92A H92E 56.3 . . ? H92D C92A H92E 109.5 . . ? C86A C92A H92F 109.5 . . ? H92A C92A H92F 56.3 . . ? H92B C92A H92F 56.3 . . ? H92C C92A H92F 141.1 . . ? H92D C92A H92F 109.5 . . ? H92E C92A H92F 109.5 . . ? C91B C86B C87B 121.8(6) . . ? C91B C86B C92B 121.4(7) . . ? C87B C86B C92B 116.8(7) . . ? C86B C87B C88B 119.2(7) . . ? C86B C87B H87B 120.4 . . ? C88B C87B H87B 120.4 . . ? C89B C88B C87B 119.7(7) . . ? C89B C88B H88B 120.1 . . ? C87B C88B H88B 120.1 . . ? C88B C89B C90B 120.5(7) . . ? C88B C89B H89B 119.7 . . ? C90B C89B H89B 119.7 . . ? C91B C90B C89B 119.8(7) . . ? C91B C90B H90B 120.1 . . ? C89B C90B H90B 120.1 . . ? C86B C91B C90B 118.8(6) . . ? C86B C91B H91B 120.6 . . ? C90B C91B H91B 120.6 . . ? C86B C92B H92G 109.5 . . ? C86B C92B H92H 109.5 . . ? H92G C92B H92H 109.5 . . ? C86B C92B H92I 109.5 . . ? H92G C92B H92I 109.5 . . ? H92H C92B H92I 109.5 . . ? C86B C92B H92J 109.5 . . ? H92G C92B H92J 141.1 . . ? H92H C92B H92J 56.3 . . ? H92I C92B H92J 56.3 . . ? C86B C92B H92K 109.5 . . ? H92G C92B H92K 56.3 . . ? H92H C92B H92K 141.1 . . ? H92I C92B H92K 56.3 . . ? H92J C92B H92K 109.5 . . ? C86B C92B H92L 109.5 . . ? H92G C92B H92L 56.3 . . ? H92H C92B H92L 56.3 . . ? H92I C92B H92L 141.1 . . ? H92J C92B H92L 109.5 . . ? H92K C92B H92L 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.4(2) . . . . ? C35 C1 C2 C3 -178.77(15) . . . . ? C1 C2 C3 C4 -1.2(2) . . . . ? C1 C2 C3 C36 -177.55(14) . . . . ? C2 C3 C4 C5 -0.6(2) . . . . ? C36 C3 C4 C5 175.63(15) . . . . ? C3 C4 C5 C6 2.1(2) . . . . ? C3 C4 C5 C7 -174.70(15) . . . . ? C4 C5 C6 O1 176.25(13) . . . . ? C7 C5 C6 O1 -7.0(2) . . . . ? C4 C5 C6 C1 -1.8(2) . . . . ? C7 C5 C6 C1 174.88(14) . . . . ? C56 O1 C6 C5 96.96(17) . . . . ? C56 O1 C6 C1 -84.91(17) . . . . ? C2 C1 C6 C5 0.1(2) . . . . ? C35 C1 C6 C5 -179.65(15) . . . . ? C2 C1 C6 O1 -177.95(13) . . . . ? C35 C1 C6 O1 2.2(2) . . . . ? C6 C5 C7 C8 -143.03(16) . . . . ? C4 C5 C7 C8 33.6(2) . . . . ? C5 C7 C8 C9 -98.80(17) . . . . ? C5 C7 C8 C13 67.61(19) . . . . ? C13 C8 C9 C10 -2.2(2) . . . . ? C7 C8 C9 C10 164.40(15) . . . . ? C8 C9 C10 C11 -2.0(2) . . . . ? C8 C9 C10 C40 -176.13(15) . . . . ? C9 C10 C11 C12 0.8(2) . . . . ? C40 C10 C11 C12 175.16(15) . . . . ? C10 C11 C12 C13 4.6(2) . . . . ? C10 C11 C12 C14 -170.59(15) . . . . ? C9 C8 C13 O4 -179.05(14) . . . . ? C7 C8 C13 O4 14.2(2) . . . . ? C9 C8 C13 C12 8.0(2) . . . . ? C7 C8 C13 C12 -158.74(15) . . . . ? C62 O4 C13 C8 117.24(16) . . . . ? C62 O4 C13 C12 -69.72(19) . . . . ? C11 C12 C13 C8 -9.1(2) . . . . ? C14 C12 C13 C8 165.89(15) . . . . ? C11 C12 C13 O4 178.10(14) . . . . ? C14 C12 C13 O4 -6.9(2) . . . . ? C11 C12 C14 C15 73.87(19) . . . . ? C13 C12 C14 C15 -101.05(19) . . . . ? C12 C14 C15 C20 113.68(17) . . . . ? C12 C14 C15 C16 -72.6(2) . . . . ? C20 C15 C16 C17 0.1(2) . . . . ? C14 C15 C16 C17 -173.84(15) . . . . ? C15 C16 C17 C18 2.5(2) . . . . ? C15 C16 C17 C44 177.72(15) . . . . ? C16 C17 C18 C19 -2.7(2) . . . . ? C44 C17 C18 C19 -178.01(15) . . . . ? C17 C18 C19 C20 0.2(2) . . . . ? C17 C18 C19 C21 174.75(15) . . . . ? C68 O7 C20 C15 -102.62(16) . . . . ? C68 O7 C20 C19 85.43(18) . . . . ? C16 C15 C20 O7 -174.51(14) . . . . ? C14 C15 C20 O7 -0.6(2) . . . . ? C16 C15 C20 C19 -2.7(2) . . . . ? C14 C15 C20 C19 171.17(14) . . . . ? C18 C19 C20 O7 174.19(13) . . . . ? C21 C19 C20 O7 -0.3(2) . . . . ? C18 C19 C20 C15 2.5(2) . . . . ? C21 C19 C20 C15 -171.94(14) . . . . ? C18 C19 C21 C22 75.9(2) . . . . ? C20 C19 C21 C22 -109.79(18) . . . . ? C19 C21 C22 C27 120.24(17) . . . . ? C19 C21 C22 C23 -62.0(2) . . . . ? C27 C22 C23 C24 -1.5(3) . . . . ? C21 C22 C23 C24 -179.42(15) . . . . ? C22 C23 C24 C25 -1.9(3) . . . . ? C22 C23 C24 C48 179.26(16) . . . . ? C23 C24 C25 C26 2.1(3) . . . . ? C48 C24 C25 C26 -179.00(16) . . . . ? C24 C25 C26 C27 1.1(3) . . . . ? C24 C25 C26 C28 -177.38(15) . . . . ? C74 O10 C27 C22 114.73(16) . . . . ? C74 O10 C27 C26 -67.10(18) . . . . ? C23 C22 C27 O10 -176.98(14) . . . . ? C21 C22 C27 O10 0.9(2) . . . . ? C23 C22 C27 C26 4.9(2) . . . . ? C21 C22 C27 C26 -177.27(15) . . . . ? C25 C26 C27 O10 177.21(14) . . . . ? C28 C26 C27 O10 -4.4(2) . . . . ? C25 C26 C27 C22 -4.7(2) . . . . ? C28 C26 C27 C22 173.71(15) . . . . ? C25 C26 C28 C29 75.95(19) . . . . ? C27 C26 C28 C29 -102.42(18) . . . . ? C26 C28 C29 C34 92.56(18) . . . . ? C26 C28 C29 C30 -84.32(19) . . . . ? C34 C29 C30 C31 -0.5(2) . . . . ? C28 C29 C30 C31 176.42(15) . . . . ? C29 C30 C31 C32 -3.0(3) . . . . ? C29 C30 C31 C52 176.47(16) . . . . ? C30 C31 C32 C33 1.1(2) . . . . ? C52 C31 C32 C33 -178.36(16) . . . . ? C31 C32 C33 C34 4.2(2) . . . . ? C31 C32 C33 C35 -164.22(15) . . . . ? C80 O13 C34 C29 121.83(16) . . . . ? C80 O13 C34 C33 -65.3(2) . . . . ? C30 C29 C34 O13 178.97(14) . . . . ? C28 C29 C34 O13 2.0(2) . . . . ? C30 C29 C34 C33 6.1(2) . . . . ? C28 C29 C34 C33 -170.84(15) . . . . ? C32 C33 C34 O13 179.43(14) . . . . ? C35 C33 C34 O13 -12.5(2) . . . . ? C32 C33 C34 C29 -7.9(2) . . . . ? C35 C33 C34 C29 160.15(15) . . . . ? C32 C33 C35 C1 81.16(18) . . . . ? C34 C33 C35 C1 -86.88(19) . . . . ? C2 C1 C35 C33 -4.3(2) . . . . ? C6 C1 C35 C33 175.47(14) . . . . ? C4 C3 C36 C39 6.8(2) . . . . ? C2 C3 C36 C39 -177.11(15) . . . . ? C4 C3 C36 C37 -112.62(17) . . . . ? C2 C3 C36 C37 63.51(19) . . . . ? C4 C3 C36 C38 128.03(17) . . . . ? C2 C3 C36 C38 -55.8(2) . . . . ? C11 C10 C40 C43 -178.01(15) . . . . ? C9 C10 C40 C43 -4.0(2) . . . . ? C11 C10 C40 C41 60.6(2) . . . . ? C9 C10 C40 C41 -125.44(17) . . . . ? C11 C10 C40 C42 -59.2(2) . . . . ? C9 C10 C40 C42 114.76(18) . . . . ? C16 C17 C44 C47 139.5(2) . . . . ? C18 C17 C44 C47 -45.4(2) . . . . ? C16 C17 C44 C46 19.5(2) . . . . ? C18 C17 C44 C46 -165.43(18) . . . . ? C16 C17 C44 C45 -98.9(2) . . . . ? C18 C17 C44 C45 76.2(2) . . . . ? C23 C24 C48 C51 -2.6(3) . . . . ? C25 C24 C48 C51 178.57(17) . . . . ? C23 C24 C48 C49 -122.19(18) . . . . ? C25 C24 C48 C49 59.0(2) . . . . ? C23 C24 C48 C50 118.23(19) . . . . ? C25 C24 C48 C50 -60.6(2) . . . . ? C30 C31 C52 C53 -99.9(2) . . . . ? C32 C31 C52 C53 79.5(3) . . . . ? C30 C31 C52 C54 24.5(3) . . . . ? C32 C31 C52 C54 -156.1(2) . . . . ? C30 C31 C52 C55 140.0(2) . . . . ? C32 C31 C52 C55 -40.5(2) . . . . ? C6 O1 C56 C57 140.95(14) . . . . ? C58 O3 C57 O2 2.1(3) . . . . ? C58 O3 C57 C56 -177.87(14) . . . . ? O1 C56 C57 O2 1.4(2) . . . . ? O1 C56 C57 O3 -178.69(13) . . . . ? C57 O3 C58 C59 66.6(2) . . . . ? C57 O3 C58 C61 -59.0(2) . . . . ? C57 O3 C58 C60 -175.05(17) . . . . ? C13 O4 C62 C63 -99.40(17) . . . . ? C64 O6 C63 O5 -4.6(3) . . . . ? C64 O6 C63 C62 174.70(14) . . . . ? O4 C62 C63 O5 5.3(3) . . . . ? O4 C62 C63 O6 -174.06(14) . . . . ? C63 O6 C64 C65 60.4(2) . . . . ? C63 O6 C64 C67 178.63(15) . . . . ? C63 O6 C64 C66 -64.1(2) . . . . ? C20 O7 C68 C69 179.09(13) . . . . ? C70 O9 C69 O8 -5.9(3) . . . . ? C70 O9 C69 C68 173.45(15) . . . . ? O7 C68 C69 O8 -172.35(15) . . . . ? O7 C68 C69 O9 8.3(2) . . . . ? C69 O9 C70 C71 -57.2(2) . . . . ? C69 O9 C70 C73 67.0(2) . . . . ? C69 O9 C70 C72 -174.29(17) . . . . ? C27 O10 C74 C75 -109.86(16) . . . . ? C76 O12 C75 O11 4.4(3) . . . . ? C76 O12 C75 C74 -176.86(17) . . . . ? O10 C74 C75 O11 6.7(3) . . . . ? O10 C74 C75 O12 -171.93(15) . . . . ? C75 O12 C76 C78 -64.2(3) . . . . ? C75 O12 C76 C77 177.1(2) . . . . ? C75 O12 C76 C79 58.3(3) . . . . ? C34 O13 C80 C81 -104.95(16) . . . . ? C82 O15 C81 O14 -0.4(3) . . . . ? C82 O15 C81 C80 -179.36(14) . . . . ? O13 C80 C81 O14 20.7(2) . . . . ? O13 C80 C81 O15 -160.31(13) . . . . ? C81 O15 C82 C83 -61.7(2) . . . . ? C81 O15 C82 C84 62.6(2) . . . . ? C81 O15 C82 C85 -179.74(16) . . . . ? C91A C86A C87A C88A 0.2(2) . . . . ? C92A C86A C87A C88A 180.0(2) . . . . ? C86A C87A C88A C89A 0.5(2) . . . . ? C87A C88A C89A C90A -1.0(4) . . . . ? C88A C89A C90A C91A 0.9(5) . . . . ? C87A C86A C91A C90A -0.4(4) . . . . ? C92A C86A C91A C90A 179.9(3) . . . . ? C89A C90A C91A C86A -0.2(5) . . . . ? C91B C86B C87B C88B 0.0(3) . . . . ? C92B C86B C87B C88B -180.0(3) . . . . ? C86B C87B C88B C89B 0.1(3) . . . . ? C87B C88B C89B C90B -0.3(6) . . . . ? C88B C89B C90B C91B 0.5(8) . . . . ? C87B C86B C91B C90B 0.2(6) . . . . ? C92B C86B C91B C90B -179.9(5) . . . . ? C89B C90B C91B C86B -0.4(8) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.425 _refine_diff_density_min -0.317 _refine_diff_density_rms 0.037 # Attachment 're269.cif' data_re269 _database_code_depnum_ccdc_archive 'CCDC 859048' _chemical_formula_moiety 'C85 H120 O15, C4 H12 N 1+, I3 1-' _chemical_formula_sum 'C89 H132 I3 N O15' _chemical_formula_weight 1836.66 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' '-x, -y, -z' _cell_length_a 14.553(4) _cell_length_b 21.508(3) _cell_length_c 31.576(8) _cell_angle_alpha 91.43(2) _cell_angle_beta 100.11(2) _cell_angle_gamma 90.91(2) _cell_volume 9723(4) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 18.73 _exptl_crystal_description 'elongated prism' _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3808 _exptl_absorpt_coefficient_mu 1.020 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker, 1997' _exptl_absorpt_correction_T_min 0.6514 _exptl_absorpt_correction_T_max 0.7446 _exptl_special_details ; Crystals were obtained from a EtOH solution of the calix[5]arene with butylamoniumiodide and 1,2-diiodoperfluorohexane. After two months red crystals of reasonable dimensions were obtained togheter with colourless very small crystals with unknow composition. The red crystals were all multi-twinned bundle of elongated prisms. A reasonably good single crystal, emerging from a bundle was cut and used for the data collection. The diffraction pattern was quite poor and no reflection was measurable over 2theta = 42, in spite the long time of exposure (60 sec/frame). ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 2000 CCD diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 61426 _diffrn_reflns_av_R_equivalents 0.0499 _diffrn_reflns_av_sigmaI/netI 0.0614 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 20.81 _reflns_number_total 20282 _reflns_number_gt 12507 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.) ; _computing_structure_refinement 'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)' _computing_molecular_graphics ; ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565) Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457 ; _computing_publication_material SHELXTL _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. Because of the low resolution and the large disorder of triiodide anions, terbutyl and esteric groups, the ratio data/parameters was very low and a large number of restraints on ADPs and geometric parameters of the organic part of the structure needed to refine the structure. The greater problems in refining this structure came from the anions, whose nature was initially unknown. Refining the multiciplity of some peaks identified as iodine atoms, it was clear that the sum of elecrons was corresponding to two triiodide anions, but with absurd ADPs. The initial 'ordered' model was then split to cover the residues of difference Fourier map and refined with constraints on multeplicity and restraints on ADPs and geometric parameters. This model of refinement was adopted only to reduce the influence of the anions on the refinement of the cations and the calix[5]arenes, but it is quite evident that the anions are not fix in the refined positions, but probably have a continuos distribution along the long holes of the structure were at room temperature are free to move. The adopted procedure do not converged perfectly, but oscillated due to the high correlation between parameters of iodide groups. Two avoid this problem the last least-squares cycles were carried on by avery small damping factor (SHELXL: DAMP 1000). On the other hand the structure of the calix and of the butylammonium cations were less affected by such problems and we are confident on the substantial correctness of our model. ; _iucr_refine_instructions_details ; TITL re269 in P-1 CELL 0.71073 14.553 21.508 31.576 91.43 100.18 90.98 ZERR 4.00 0.004 0.003 0.008 0.02 0.02 0.02 LATT 1 SFAC C H N O I UNIT 356 528 4 60 12 L.S. 24 BOND BOND $H CONF ACTA PLAN 20 FMAP 2 SIZE 0.041 0.09 0.20 TEMP 22 SIMU 0.01 I1A > I3E SIMU 0.02 I4A > I6F BLOC -2 -2 C1A > C85B BLOC 2 2 C1A > C85B BLOC -1 -1 C1C > C85D BLOC 1 1 C1C > C85D BLOC -3 -3 I1A > C89B BLOC 3 3 I1A > C89B damp 1000 MPLA 5 C7A C14A C21A C28A C35A N1A C86A MPLA 6 C1A C2A C3A C4A C5A C6A MPLA 5 C7A C14A C21A C28A C35A MPLA 6 C8A C9A C10A C11A C12A C13A MPLA 5 C7A C14A C21A C28A C35A MPLA 6 C15A C16A C17A C18A C19A C20A MPLA 5 C7A C14A C21A C28A C35A MPLA 6 C22A C23A C24A C25A C26A C27A MPLA 5 C7A C14A C21A C28A C35A MPLA 6 C29A C30A C31A C32A C33A C34A MPLA 5 C7C C14C C21C C28C C35C N1B C86B MPLA 6 C1C C2C C3C C4C C5C C6C MPLA 5 C7C C14C C21C C28C C35C MPLA 6 C8C C9C C10C C11C C12C C13C MPLA 5 C7C C14C C21C C28C C35C MPLA 6 C15C C16C C17C C18C C19C C20C MPLA 5 C7C C14C C21C C28C C35C MPLA 6 C22C C23C C24C C25C C26C C27C MPLA 5 C7C C14C C21C C28C C35C MPLA 6 C29C C30C C31C C32C C33C C34C RTAB DIST N1A O1A RTAB DIST N1A O4A RTAB DIST N1A O7A RTAB DIST N1A O8A RTAB DIST N1A O13A RTAB DIST N1b O1C RTAB DIST N1b O4C RTAB DIST N1B O7C RTAB DIST N1B O8C RTAB DIST N1B O13C RTAB DIST O2A C50A RTAB DIST O5A C60A RTAB DIST O5B C60A RTAB DIST O11A C21A RTAB DIST O11A C60A RTAB DIST O11A C65A RTAB DIST O14A C35A RTAB DIST O14A C40A RTAB DIST O14B C35A RTAB DIST O14B C40A RTAB DIST O2C C50C RTAB DIST O5C C60C RTAB DIST O11C C80C RTAB DIST O14C C35C RTAB DIST O14C C40C RTAB DIST O14D C35C RTAB DIST O14D C40C WGHT 0.051800 10.804600 FVAR 0.04368 0.91626 0.94804 0.62466 0.83934 MOLE 1 SADI 0.01 I1A I2A I2A I3A I1B I2B I2B I3B I1C I2C I2C I3C = I1D I2D I2D I3D I1E I2E I2E I3E REM SADI 0.04 I1A I3A I1B I3B I1C I3C I1D I3D PART 1 I1A 5 0.216737 0.922905 0.619015 20.25000 0.21724 0.17972 = 0.17870 -0.07173 -0.00271 0.01522 I2A 5 0.019293 0.894414 0.616461 20.25000 0.22407 0.07917 = 0.07155 -0.01692 -0.01026 0.06170 I3A 5 -0.175951 0.869863 0.622571 20.25000 0.21015 0.13926 = 0.09587 0.01159 0.00834 0.04074 PART 2 I1B 5 0.177090 0.932352 0.607378 20.25000 0.26472 0.05175 = 0.08579 0.00539 -0.00058 0.02810 I2B 5 -0.002481 0.883106 0.624065 20.25000 0.22413 0.07346 = 0.06373 -0.00406 0.00110 0.07029 I3B 5 -0.194573 0.843209 0.629134 20.25000 0.21954 0.11385 = 0.07238 -0.00716 -0.01697 0.05195 PART 3 I1C 5 0.134468 0.923331 0.608658 20.25000 0.22175 0.11946 = 0.12774 -0.04723 0.01908 0.03585 I2C 5 -0.048456 0.878479 0.622171 20.25000 0.22174 0.07324 = 0.06639 0.00242 -0.00548 0.06087 I3C 5 -0.227955 0.821814 0.630803 20.25000 0.18952 0.13037 = 0.11216 -0.01029 0.01538 0.06736 PART 4 I1D 5 0.100787 0.921089 0.600883 20.25000 0.23662 0.09730 = 0.10017 -0.03424 0.00959 0.05292 I2D 5 -0.072934 0.869459 0.621148 20.25000 0.22590 0.08458 = 0.06812 -0.00985 -0.00481 0.06739 I3D 5 -0.248042 0.816864 0.639003 20.25000 0.23412 0.15944 = 0.10578 0.00189 -0.02343 0.03394 PART 5 I1E 5 0.056199 0.892372 0.625542 -21.00000 0.22645 0.09828 = 0.11192 -0.01653 -0.00201 0.04482 I2E 5 -0.140033 0.866949 0.629294 -21.00000 0.21811 0.08941 = 0.07028 0.00495 0.00202 0.05158 I3E 5 -0.316567 0.799792 0.628561 -21.00000 0.24985 0.19031 = 0.18044 0.03278 -0.02484 0.04376 PART 0 MOLE 2 SADI 0.01 I4A I5A I5A I6A I4B I5B I5B I6B I4B I5B I5B I6B I4C I5C I5C I6C = I4D I5D I5D I6D I4E I5E I5E I6E I4F I5F I5F I6F REM SADI 0.06 I4A I6A I4B I6B I4C I6C I4D I6D I4E I6E I4F I6F PART 1 I4A 5 -0.206328 0.834380 0.101441 30.20000 0.22198 0.20122 = 0.09994 0.02508 -0.00347 0.04978 I5A 5 -0.002767 0.858442 0.125499 30.20000 0.17047 0.12770 = 0.07101 -0.01072 0.05215 0.03394 I6A 5 0.201122 0.843520 0.136354 30.20000 0.29181 0.16997 = 0.14505 -0.00740 -0.03659 0.01135 PART 2 I4B 5 -0.168136 0.852669 0.108854 30.20000 0.36298 0.26036 = 0.13562 -0.00472 0.03680 -0.07742 I5B 5 0.037130 0.837270 0.126501 30.20000 0.24003 0.12960 = 0.06176 -0.00606 0.04237 -0.00671 I6B 5 0.236949 0.806887 0.144377 30.20000 0.33033 0.22181 = 0.20775 -0.03422 0.03555 -0.07137 PART 3 I4C 5 -0.034507 0.867179 0.120424 30.20000 0.29270 0.16985 = 0.13310 0.01592 0.02372 0.02714 I5C 5 0.154972 0.817111 0.138176 30.20000 0.21083 0.09398 = 0.05539 -0.00979 0.04758 -0.02234 I6C 5 0.338511 0.757327 0.158888 30.20000 0.13556 0.14034 = 0.23047 -0.04715 0.05447 -0.02953 PART 4 I4D 5 0.012139 0.877911 0.126988 30.20000 0.19293 0.08437 = 0.12069 -0.00234 0.01679 0.01040 I5D 5 0.193270 0.815483 0.139190 30.20000 0.13027 0.08241 = 0.05882 -0.01405 0.01168 -0.03031 I6D 5 0.367744 0.745415 0.158275 30.20000 0.10761 0.11033 = 0.12903 0.00778 0.05036 0.01408 PART 5 I4E 5 -0.004201 0.837923 0.119704 30.20000 0.20183 0.12840 = 0.04380 0.00277 0.00464 0.05395 I5E 5 0.196303 0.812382 0.144943 30.20000 0.12554 0.08753 = 0.05452 0.00803 0.03668 -0.00026 I6E 5 0.385521 0.760187 0.156590 30.20000 0.24903 0.26912 = 0.20264 -0.01804 0.07451 -0.01744 PART 6 I4F 5 -0.091039 0.835748 0.115541 -31.00000 0.25073 0.16200 = 0.11299 0.04000 0.01081 -0.01212 I5F 5 0.112983 0.856230 0.126084 -31.00000 0.18645 0.13127 = 0.07353 -0.01608 0.03411 0.00622 I6F 5 0.312873 0.879875 0.124736 -31.00000 0.46133 0.43273 = 0.16397 0.02055 0.08895 0.05682 MOLE 3 SIMU 0.02 N1A > C89A N1A 3 0.116475 0.734781 0.384766 11.00000 0.05486 0.06390 = 0.04876 0.00594 0.00485 0.00351 AFIX 33 H1A 2 0.156101 0.724847 0.408325 11.00000 -1.50000 H1B 2 0.129465 0.773238 0.377494 11.00000 -1.50000 H1C 2 0.122002 0.708249 0.363323 11.00000 -1.50000 AFIX 0 C86A 1 0.019994 0.731477 0.393322 11.00000 0.06207 0.05956 = 0.05243 -0.00023 0.01627 -0.00149 AFIX 23 H86A 2 0.007499 0.689705 0.402060 11.00000 -1.20000 H86B 2 0.015505 0.759695 0.417282 11.00000 -1.20000 AFIX 0 C87A 1 -0.052911 0.746953 0.356575 11.00000 0.05574 0.07395 = 0.06917 0.00601 0.00879 0.00562 AFIX 23 H87A 2 -0.049490 0.718454 0.332634 11.00000 -1.20000 H87B 2 -0.040748 0.788658 0.347615 11.00000 -1.20000 AFIX 0 C88A 1 -0.148397 0.743590 0.366770 11.00000 0.06681 0.10376 = 0.11496 0.00252 0.02231 0.00958 AFIX 23 H88A 2 -0.150952 0.772126 0.390791 11.00000 -1.20000 H88B 2 -0.159375 0.701958 0.376186 11.00000 -1.20000 AFIX 0 C89A 1 -0.226184 0.758281 0.330890 11.00000 0.07145 0.16903 = 0.16127 0.03731 -0.00192 0.01996 AFIX 33 H89A 2 -0.284772 0.754673 0.340712 11.00000 -1.50000 H89B 2 -0.225937 0.729633 0.307106 11.00000 -1.50000 H89C 2 -0.217719 0.799956 0.321846 11.00000 -1.50000 AFIX 0 MOLE 4 SIMU 0.02 N1B > C89B N1B 3 0.874150 0.266447 0.113397 11.00000 0.11886 0.05948 = 0.06792 0.00725 0.02673 0.01002 AFIX 33 H1D 2 0.836170 0.298365 0.113823 11.00000 -1.50000 H1E 2 0.864268 0.239440 0.133104 11.00000 -1.50000 H1F 2 0.862979 0.247784 0.087470 11.00000 -1.50000 AFIX 0 C86B 1 0.972146 0.289277 0.123016 11.00000 0.12753 0.07526 = 0.06262 0.00017 0.01006 -0.01215 AFIX 23 H86C 2 0.980779 0.319712 0.101822 11.00000 -1.20000 H86D 2 0.982161 0.310748 0.150884 11.00000 -1.20000 AFIX 0 C87B 1 1.043977 0.242815 0.123632 11.00000 0.12057 0.06905 = 0.08862 -0.00441 0.02589 -0.00599 AFIX 23 H87C 2 1.035189 0.221482 0.095733 11.00000 -1.20000 H87D 2 1.036181 0.212232 0.144853 11.00000 -1.20000 AFIX 0 C88B 1 1.140841 0.269017 0.133730 11.00000 0.11337 0.11051 = 0.09009 -0.01079 0.01780 -0.02807 AFIX 23 H88C 2 1.149975 0.297214 0.111261 11.00000 -1.20000 H88D 2 1.147923 0.293150 0.160517 11.00000 -1.20000 AFIX 0 C89B 1 1.214638 0.221826 0.137744 11.00000 0.12960 0.13712 = 0.17184 -0.03453 0.02682 0.00183 AFIX 33 H89D 2 1.274863 0.242242 0.144141 11.00000 -1.50000 H89E 2 1.209317 0.198266 0.111165 11.00000 -1.50000 H89F 2 1.207550 0.194395 0.160528 11.00000 -1.50000 AFIX 0 PART 0 MOLE 5 C1A 1 0.045274 0.726238 0.254916 11.00000 0.05124 0.05333 = 0.04168 0.00497 0.01598 0.00746 C2A 1 -0.040000 0.718830 0.227760 11.00000 0.06110 0.07385 = 0.05113 0.00901 0.00184 0.01937 AFIX 43 H2A 2 -0.060880 0.751481 0.210055 11.00000 -1.20000 AFIX 0 C3A 1 -0.096424 0.665668 0.225272 11.00000 0.05314 0.08093 = 0.04455 -0.01081 0.00981 0.00848 C4A 1 -0.062390 0.617066 0.251852 11.00000 0.05574 0.06810 = 0.04580 -0.00472 0.01317 0.00546 AFIX 43 H4A 2 -0.098726 0.580956 0.251260 11.00000 -1.20000 AFIX 0 C5A 1 0.023114 0.620785 0.278901 11.00000 0.04660 0.05583 = 0.03662 -0.00409 0.00920 0.00337 C6A 1 0.077455 0.674449 0.279194 11.00000 0.03978 0.06134 = 0.03605 -0.00448 0.00678 0.00687 C7A 1 0.056385 0.566445 0.306746 11.00000 0.05370 0.05524 = 0.04739 0.00476 0.00708 0.00041 AFIX 23 H7A1 2 0.124059 0.566171 0.311266 11.00000 -1.20000 H7A2 2 0.033427 0.528177 0.291262 11.00000 -1.20000 AFIX 0 C8A 1 0.025651 0.567008 0.350659 11.00000 0.05401 0.03631 = 0.04964 -0.00094 0.01334 -0.00305 C9A 1 -0.068970 0.561049 0.352688 11.00000 0.05169 0.06329 = 0.04949 0.00231 0.00190 -0.00928 AFIX 43 H9A 2 -0.111431 0.558206 0.326947 11.00000 -1.20000 AFIX 0 C10A 1 -0.103534 0.559108 0.390938 11.00000 0.04321 0.06069 = 0.06107 0.01318 0.01292 0.00049 C11A 1 -0.037341 0.564255 0.428239 11.00000 0.05187 0.05529 = 0.05210 0.00830 0.01915 0.00426 AFIX 43 H11A 2 -0.057838 0.563806 0.454509 11.00000 -1.20000 AFIX 0 C12A 1 0.057667 0.570032 0.428597 11.00000 0.04511 0.03427 = 0.04704 -0.00151 0.01395 0.00122 C13A 1 0.088267 0.571075 0.389391 11.00000 0.03759 0.03890 = 0.05008 -0.00371 0.00895 -0.00615 C14A 1 0.125135 0.571710 0.470947 11.00000 0.05334 0.04535 = 0.04799 -0.00257 0.00896 0.00219 AFIX 23 H14A 2 0.188301 0.575923 0.465301 11.00000 -1.20000 H14B 2 0.120248 0.532530 0.485035 11.00000 -1.20000 AFIX 0 C15A 1 0.107732 0.624312 0.501006 11.00000 0.04576 0.04094 = 0.04212 0.00139 0.00814 0.00333 C16A 1 0.051356 0.615626 0.531491 11.00000 0.06589 0.04201 = 0.05858 0.00304 0.01584 -0.00403 AFIX 43 H16A 2 0.026024 0.576166 0.533947 11.00000 -1.20000 AFIX 0 C17A 1 0.030845 0.663965 0.558866 11.00000 0.06152 0.04751 = 0.05541 0.00053 0.02535 0.00037 C18A 1 0.068557 0.721880 0.553707 11.00000 0.06212 0.04433 = 0.04825 0.00138 0.01638 0.00097 AFIX 43 H18A 2 0.055190 0.754816 0.571116 11.00000 -1.20000 AFIX 0 C19A 1 0.125611 0.733398 0.523726 11.00000 0.04519 0.04643 = 0.04348 0.00413 0.00236 0.00121 C20A 1 0.144572 0.683458 0.497896 11.00000 0.04203 0.05152 = 0.03557 0.00473 0.00706 0.00607 C21A 1 0.160573 0.798813 0.518029 11.00000 0.05699 0.04935 = 0.04724 0.00381 0.01041 -0.00108 AFIX 23 H21A 2 0.220435 0.796552 0.508652 11.00000 -1.20000 H21B 2 0.170500 0.820818 0.545704 11.00000 -1.20000 AFIX 0 C22A 1 0.094854 0.835901 0.485894 11.00000 0.04816 0.04252 = 0.04692 -0.00165 0.00746 -0.00033 C23A 1 0.001172 0.839961 0.488539 11.00000 0.05384 0.05443 = 0.04809 0.00194 0.01709 -0.00974 AFIX 43 H23A 2 -0.020942 0.818676 0.510106 11.00000 -1.20000 AFIX 0 C24A 1 -0.061007 0.874171 0.460625 11.00000 0.04707 0.05810 = 0.05409 0.00250 0.01392 0.00964 C25A 1 -0.026069 0.902865 0.427771 11.00000 0.05313 0.05800 = 0.05710 0.00407 0.00865 0.01189 AFIX 43 H25A 2 -0.066829 0.924989 0.407902 11.00000 -1.20000 AFIX 0 C26A 1 0.066603 0.900122 0.423166 11.00000 0.04896 0.04390 = 0.04685 0.00247 0.00819 0.00077 C27A 1 0.126844 0.868076 0.453095 11.00000 0.04372 0.04342 = 0.05061 -0.00176 0.01264 -0.00097 C28A 1 0.100695 0.935522 0.387499 11.00000 0.06297 0.04985 = 0.05861 0.00541 0.01468 0.00127 AFIX 23 H28A 2 0.084951 0.978939 0.390022 11.00000 -1.20000 H28B 2 0.168200 0.933383 0.391594 11.00000 -1.20000 AFIX 0 C29A 1 0.059959 0.911225 0.342391 11.00000 0.04944 0.04192 = 0.05448 0.01804 0.01789 0.00456 C30A 1 -0.022563 0.935674 0.320723 11.00000 0.05185 0.04412 = 0.06961 0.01602 0.02184 0.01023 AFIX 43 H30A 2 -0.049574 0.967611 0.334321 11.00000 -1.20000 AFIX 0 C31A 1 -0.066690 0.915529 0.280418 11.00000 0.05133 0.05508 = 0.05915 0.01522 0.00876 0.01095 C32A 1 -0.024958 0.867523 0.261071 11.00000 0.05613 0.05935 = 0.05507 0.01196 0.00849 0.00558 AFIX 43 H32A 2 -0.053327 0.852683 0.233903 11.00000 -1.20000 AFIX 0 C33A 1 0.057901 0.840616 0.280757 11.00000 0.04719 0.04472 = 0.05335 0.01181 0.01467 0.00608 C34A 1 0.099757 0.864535 0.320411 11.00000 0.04007 0.04950 = 0.05672 0.02087 0.01052 0.00634 C35A 1 0.098538 0.787987 0.257312 11.00000 0.06252 0.06087 = 0.05689 0.01469 0.02251 0.01454 AFIX 23 H35A 2 0.100780 0.800630 0.228233 11.00000 -1.20000 H35B 2 0.162261 0.781797 0.271618 11.00000 -1.20000 AFIX 0 SIMU 0.02 C36A > C39B SADI 0.005 C3A C36A C3A C36B SADI 0.005 C36A C37A C36A C38A C36A C39A C36B C37B C36B C38B C36B C39B SADI 0.01 C37A C38A C37A C39A C38A C39A C37B C38B C37B C39B C38B C39B REM T-BUT 1A PART 1 C36A 1 -0.192250 0.656953 0.196367 41.00000 0.05004 0.10421 = 0.04992 -0.00024 -0.00025 0.01239 C37A 1 -0.174033 0.653595 0.150002 41.00000 0.08436 0.18417 = 0.05640 0.00405 -0.01084 0.01736 AFIX 33 H37A 2 -0.133737 0.619576 0.146784 41.00000 -1.50000 H37B 2 -0.144770 0.691782 0.143704 41.00000 -1.50000 H37C 2 -0.232186 0.647325 0.130492 41.00000 -1.50000 AFIX 0 C38A 1 -0.246589 0.597827 0.204157 41.00000 0.07447 0.13679 = 0.09607 0.01095 -0.01813 -0.02830 AFIX 33 H38A 2 -0.257880 0.598771 0.233213 41.00000 -1.50000 H38B 2 -0.210777 0.561984 0.199581 41.00000 -1.50000 H38C 2 -0.305117 0.595722 0.184554 41.00000 -1.50000 AFIX 0 C39A 1 -0.252450 0.713459 0.201598 41.00000 0.07171 0.13140 = 0.11818 -0.01505 -0.02537 0.04013 AFIX 33 H39A 2 -0.263019 0.716552 0.230731 41.00000 -1.50000 H39B 2 -0.311242 0.708683 0.182366 41.00000 -1.50000 H39C 2 -0.220794 0.750532 0.194973 41.00000 -1.50000 AFIX 0 PART 2 C36B 1 -0.184447 0.664292 0.190486 -41.00000 0.05037 0.10942 = 0.06731 -0.00327 -0.00948 0.01190 C37B 1 -0.187149 0.605050 0.162165 -41.00000 0.07641 0.11523 = 0.06956 -0.01054 -0.03878 0.01116 AFIX 33 H37D 2 -0.134720 0.605512 0.147499 -41.00000 -1.50000 H37E 2 -0.244007 0.603321 0.141410 -41.00000 -1.50000 H37F 2 -0.184413 0.569247 0.179865 -41.00000 -1.50000 AFIX 0 C38B 1 -0.265365 0.660748 0.215619 -41.00000 0.06289 0.16863 = 0.09763 -0.01702 -0.00607 0.00613 AFIX 33 H38D 2 -0.260813 0.695458 0.235647 -41.00000 -1.50000 H38E 2 -0.262281 0.622692 0.231012 -41.00000 -1.50000 H38F 2 -0.323647 0.661875 0.195929 -41.00000 -1.50000 AFIX 0 C39B 1 -0.198996 0.720233 0.161021 -41.00000 0.09289 0.13469 = 0.10544 0.04523 -0.04138 0.01442 AFIX 33 H39D 2 -0.147422 0.724151 0.145986 -41.00000 -1.50000 H39E 2 -0.202802 0.757400 0.178044 -41.00000 -1.50000 H39F 2 -0.255870 0.714159 0.140592 -41.00000 -1.50000 AFIX 0 PART 0 REM PEND 1A O1A 4 0.163160 0.676672 0.307423 11.00000 0.04438 0.06262 = 0.05311 0.00261 0.00574 0.00564 C40A 1 0.246514 0.684343 0.290192 11.00000 0.04232 0.05938 = 0.09023 -0.00063 0.00573 0.00290 AFIX 23 H40A 2 0.289385 0.711653 0.309494 11.00000 -1.20000 H40B 2 0.231505 0.704604 0.262802 11.00000 -1.20000 AFIX 0 C41A 1 0.294896 0.624475 0.283519 11.00000 0.05056 0.07336 = 0.05126 0.00522 0.00211 0.00273 O2A 4 0.260652 0.573388 0.281649 11.00000 0.06549 0.06148 = 0.08572 -0.00454 0.01955 0.00381 O3A 4 0.380842 0.639192 0.277805 11.00000 0.04930 0.07750 = 0.10531 0.00425 0.02233 0.00162 C42A 1 0.445412 0.592828 0.265884 11.00000 0.04880 0.10351 = 0.09486 -0.00851 0.02224 0.01148 C43A 1 0.405793 0.563753 0.222710 11.00000 0.10244 0.15789 = 0.09773 -0.01908 0.02472 0.02143 AFIX 33 H43A 2 0.350998 0.539385 0.224844 11.00000 -1.50000 H43B 2 0.451439 0.537455 0.213383 11.00000 -1.50000 H43C 2 0.389583 0.595808 0.202267 11.00000 -1.50000 AFIX 0 C44A 1 0.463821 0.544261 0.300823 11.00000 0.07378 0.10362 = 0.12287 0.00235 0.00519 0.03272 AFIX 33 H44A 2 0.489244 0.564508 0.327900 11.00000 -1.50000 H44B 2 0.507458 0.514680 0.293421 11.00000 -1.50000 H44C 2 0.406305 0.523134 0.303063 11.00000 -1.50000 AFIX 0 C45A 1 0.532036 0.631310 0.264992 11.00000 0.05845 0.13298 = 0.19921 -0.00824 0.04801 -0.00905 AFIX 33 H45A 2 0.555058 0.648782 0.293225 11.00000 -1.50000 H45B 2 0.517662 0.664229 0.245069 11.00000 -1.50000 H45C 2 0.578790 0.605530 0.256112 11.00000 -1.50000 AFIX 0 simu 0.02 C46A > C49B SADI 0.005 C46A C47A C46A C48A C46A C49A C46A C47B C46A C48B C46A C49B SADI 0.01 C47A C48A C47A C49A C48A C49A C47B C48B C47B C49B C48B C49B REM T-BUT 2A C46A 1 -0.206584 0.548040 0.391875 11.00000 0.04388 0.09937 = 0.08703 0.02059 0.01468 -0.00492 PART 1 C47A 1 -0.228154 0.479326 0.380065 10.50000 0.05865 0.13303 = 0.22614 -0.00532 0.02765 -0.04559 AFIX 33 H47A 2 -0.188025 0.454104 0.399766 10.50000 -1.50000 H47B 2 -0.217859 0.470818 0.351301 10.50000 -1.50000 H47C 2 -0.292123 0.469907 0.381712 10.50000 -1.50000 AFIX 0 C48A 1 -0.268706 0.587201 0.359235 10.50000 0.05181 0.14424 = 0.12007 0.05092 0.00269 -0.00269 AFIX 33 H48A 2 -0.256788 0.630522 0.366589 10.50000 -1.50000 H48B 2 -0.333079 0.577123 0.359587 10.50000 -1.50000 H48C 2 -0.255329 0.578593 0.330996 10.50000 -1.50000 AFIX 0 C49A 1 -0.230760 0.561460 0.436364 10.50000 0.04557 0.22821 = 0.09536 0.02044 0.04521 0.00361 AFIX 33 H49A 2 -0.219434 0.604778 0.443897 10.50000 -1.50000 H49B 2 -0.192619 0.536835 0.457249 10.50000 -1.50000 H49C 2 -0.295402 0.551192 0.435876 10.50000 -1.50000 AFIX 0 PART 2 C47B 1 -0.239014 0.595027 0.422988 10.50000 0.07343 0.16915 = 0.15914 0.02550 0.04571 0.02467 AFIX 33 H47D 2 -0.201325 0.591848 0.451018 10.50000 -1.50000 H47E 2 -0.303198 0.586401 0.424654 10.50000 -1.50000 H47F 2 -0.232871 0.636321 0.412816 10.50000 -1.50000 AFIX 0 C48B 1 -0.268642 0.552913 0.347807 10.50000 0.04562 0.18336 = 0.13746 0.06336 0.00200 -0.01349 AFIX 33 H48D 2 -0.332667 0.545745 0.350417 10.50000 -1.50000 H48E 2 -0.250824 0.522350 0.328281 10.50000 -1.50000 H48F 2 -0.261470 0.593710 0.337002 10.50000 -1.50000 AFIX 0 C49B 1 -0.219346 0.482768 0.408353 10.50000 0.05129 0.12880 = 0.17922 0.05353 0.02215 -0.01748 AFIX 33 H49D 2 -0.182313 0.479381 0.436513 10.50000 -1.50000 H49E 2 -0.199789 0.452536 0.389089 10.50000 -1.50000 H49F 2 -0.283951 0.475406 0.409802 10.50000 -1.50000 AFIX 0 PART 0 REM PEND 2A Simu 0.02 C51A > C55B REM sadi 0.005 c50A C51A C50A C51B SADI 0.005 C51A O5A C51A O5B SADI 0.005 C51A O6A C51A O6B SADI 0.005 C52A O6A C52B O6B SADI 0.01 C52A C53A C52A C54A C52A C55A C52B C53B C52B C54B C52B C55B SADI 0.02 C53A C54A C53A C55A C54A C55A C53B C54B C53B C55B C54B C55B O4A 4 0.183483 0.578415 0.389483 11.00000 0.04339 0.05237 = 0.05831 -0.00449 0.01404 0.00098 C50A 1 0.228971 0.523789 0.378588 11.00000 0.05984 0.08917 = 0.05100 -0.00865 0.00527 0.02272 AFIX 23 H50A 2 0.246668 0.528538 0.350616 11.00000 -1.20000 H50B 2 0.185693 0.488583 0.376496 11.00000 -1.20000 AFIX 0 C51A 1 0.313186 0.510909 0.410625 11.00000 0.05594 0.07671 = 0.05191 0.00283 0.00554 0.00753 PART 1 O5A 4 0.339104 0.533467 0.446182 10.50000 0.09008 0.11827 = 0.06356 -0.00453 -0.00700 0.03475 O6A 4 0.357561 0.462857 0.397031 10.50000 0.07567 0.08779 = 0.07437 -0.00279 -0.00765 0.03275 C52A 1 0.436844 0.431907 0.424036 10.50000 0.07478 0.10318 = 0.09649 0.00720 -0.01098 0.03273 C53A 1 0.513928 0.480577 0.433067 10.50000 0.06117 0.14452 = 0.16277 0.03277 0.01813 0.02850 AFIX 33 H53A 2 0.523784 0.497970 0.406482 10.50000 -1.50000 H53B 2 0.570368 0.461891 0.446973 10.50000 -1.50000 H53C 2 0.496777 0.512899 0.451504 10.50000 -1.50000 AFIX 0 C54A 1 0.457489 0.381667 0.393308 10.50000 0.15063 0.17688 = 0.15830 -0.01159 -0.03742 0.09635 AFIX 33 H54A 2 0.467667 0.399954 0.367053 10.50000 -1.50000 H54B 2 0.405557 0.352748 0.387219 10.50000 -1.50000 H54C 2 0.512422 0.360225 0.406035 10.50000 -1.50000 AFIX 0 C55A 1 0.412584 0.405709 0.464497 10.50000 0.14052 0.11644 = 0.14886 0.05292 -0.00650 0.01612 AFIX 33 H55A 2 0.363969 0.374556 0.457101 10.50000 -1.50000 H55B 2 0.391468 0.438471 0.481376 10.50000 -1.50000 H55C 2 0.466833 0.387382 0.480833 10.50000 -1.50000 AFIX 0 PART 2 O5B 4 0.351115 0.551547 0.434851 10.50000 0.05671 0.06799 = 0.10044 -0.02091 -0.01801 0.00910 O6B 4 0.336515 0.452278 0.404517 10.50000 0.06136 0.07634 = 0.07075 0.00627 0.00024 0.02084 C52B 1 0.422477 0.427346 0.430575 10.50000 0.07057 0.10174 = 0.09349 0.01298 -0.01057 0.03259 C53B 1 0.510217 0.456637 0.420010 10.50000 0.08247 0.09466 = 0.13649 0.00694 0.01443 0.01541 AFIX 33 H53D 2 0.512092 0.500291 0.427314 10.50000 -1.50000 H53E 2 0.510689 0.450957 0.389797 10.50000 -1.50000 H53F 2 0.563749 0.437316 0.436190 10.50000 -1.50000 AFIX 0 C54B 1 0.413959 0.359545 0.417211 10.50000 0.09750 0.07700 = 0.13763 0.04224 0.00703 0.03037 AFIX 33 H54D 2 0.354992 0.343007 0.421881 10.50000 -1.50000 H54E 2 0.463664 0.337297 0.433976 10.50000 -1.50000 H51F 2 0.417787 0.355080 0.387250 10.50000 -1.50000 AFIX 0 C55B 1 0.415405 0.436215 0.477376 10.50000 0.11399 0.09395 = 0.10045 0.03213 -0.00074 0.03044 AFIX 33 H55D 2 0.357462 0.418332 0.482310 10.50000 -1.50000 H55E 2 0.417767 0.479845 0.484784 10.50000 -1.50000 H55F 2 0.466481 0.416117 0.494845 10.50000 -1.50000 AFIX 0 PART 0 Simu 0.02 C56A > C59B SADI 0.005 C56A C57A C56A C58A C56A C59A C56A C57B C56A C58B C56A C59B SADI 0.01 C57A C58A C57A C59A C58A C59A C57B C58B C57B C59B C58B C59B REM T-BUT 3A C56A 1 -0.032608 0.652474 0.591730 11.00000 0.09103 0.05192 = 0.09811 0.00739 0.06140 0.00766 PART 1 C57A 1 0.007702 0.687005 0.633576 10.50000 0.12401 0.10489 = 0.05579 0.00872 0.06547 0.00914 AFIX 33 H57A 2 0.017699 0.730040 0.627991 10.50000 -1.50000 H57B 2 0.066057 0.669141 0.645870 10.50000 -1.50000 H57C 2 -0.035155 0.683676 0.653334 10.50000 -1.50000 AFIX 0 C58A 1 -0.122892 0.683554 0.571847 10.50000 0.09227 0.14140 = 0.12843 -0.00224 0.07188 -0.04889 AFIX 33 H58A 2 -0.109277 0.725504 0.564842 10.50000 -1.50000 H58B 2 -0.165086 0.683895 0.592032 10.50000 -1.50000 H58C 2 -0.151134 0.660822 0.546154 10.50000 -1.50000 AFIX 0 C59A 1 -0.054459 0.585454 0.600672 10.50000 0.18852 0.06456 = 0.22926 0.00665 0.16898 -0.03949 AFIX 33 H59A 2 -0.075541 0.563046 0.573948 10.50000 -1.50000 H59B 2 -0.102463 0.584147 0.617957 10.50000 -1.50000 H59C 2 0.000780 0.566700 0.615777 10.50000 -1.50000 AFIX 0 PART 2 C57B 1 -0.042726 0.708054 0.621083 10.50000 0.17117 0.07817 = 0.13549 -0.00884 0.11113 0.00581 AFIX 33 H57D 2 0.017467 0.720302 0.637110 10.50000 -1.50000 H57E 2 -0.083473 0.696964 0.640635 10.50000 -1.50000 H57F 2 -0.068563 0.742011 0.604050 10.50000 -1.50000 AFIX 0 C58B 1 -0.129506 0.629657 0.569875 10.50000 0.08269 0.14040 = 0.13381 0.03634 0.05031 -0.03554 AFIX 33 H58D 2 -0.123772 0.596687 0.549509 10.50000 -1.50000 H58E 2 -0.162505 0.663373 0.555185 10.50000 -1.50000 H58F 2 -0.163300 0.614534 0.591159 10.50000 -1.50000 AFIX 0 C59B 1 0.010333 0.600128 0.620344 10.50000 0.08451 0.07046 = 0.10370 -0.00511 0.06315 -0.03907 AFIX 33 H59D 2 0.072242 0.612459 0.634283 10.50000 -1.50000 H59E 2 0.013111 0.563169 0.602972 10.50000 -1.50000 H59F 2 -0.027460 0.591973 0.641698 10.50000 -1.50000 AFIX 0 PART 0 REM PEND 3A O7A 4 0.200535 0.694340 0.466815 11.00000 0.04425 0.06683 = 0.03952 0.00699 0.00879 0.00602 C60A 1 0.298469 0.687744 0.481355 11.00000 0.04923 0.06557 = 0.04697 0.00537 0.01382 0.01007 AFIX 23 H60A 2 0.311763 0.644903 0.488681 11.00000 -1.20000 H60B 2 0.319052 0.713913 0.506849 11.00000 -1.20000 AFIX 0 C61A 1 0.348476 0.706267 0.446507 11.00000 0.04575 0.06713 = 0.05687 -0.00729 0.00555 0.00837 O8A 4 0.310613 0.722891 0.411645 11.00000 0.04895 0.11878 = 0.05886 0.01697 0.01247 -0.00158 O9A 4 0.439996 0.702282 0.459294 11.00000 0.04568 0.07713 = 0.06701 0.01110 0.01320 0.00647 C62A 1 0.507168 0.720201 0.431032 11.00000 0.05112 0.10131 = 0.07782 0.01653 0.03017 -0.00029 C63A 1 0.494665 0.675418 0.392826 11.00000 0.10151 0.15239 = 0.11903 -0.03949 0.05584 -0.01000 AFIX 33 H63A 2 0.503152 0.633693 0.402680 11.00000 -1.50000 H63B 2 0.539927 0.685051 0.375099 11.00000 -1.50000 H63C 2 0.432956 0.679007 0.376381 11.00000 -1.50000 AFIX 0 C64A 1 0.599872 0.711386 0.459833 11.00000 0.04791 0.15739 = 0.12081 0.02734 0.01049 -0.00147 AFIX 33 H64A 2 0.606121 0.668420 0.467141 11.00000 -1.50000 H64B 2 0.603264 0.736549 0.485627 11.00000 -1.50000 H64C 2 0.649342 0.723569 0.445095 11.00000 -1.50000 AFIX 0 C65A 1 0.495153 0.786923 0.418922 11.00000 0.09842 0.11374 = 0.13365 0.04388 0.04005 -0.00343 AFIX 33 H65A 2 0.435809 0.791446 0.400508 11.00000 -1.50000 H65B 2 0.544185 0.799509 0.404038 11.00000 -1.50000 H65C 2 0.497774 0.812530 0.444466 11.00000 -1.50000 AFIX 0 SADI 0.005 C66A C67A C66A C68A C66A C69A SADI 0.010 C67A C68A C67A C69A C68A C69A REM T-BUT 4A C66A 1 -0.161288 0.883891 0.468235 11.00000 0.05765 0.08259 = 0.07176 -0.00442 0.02147 0.01206 C67A 1 -0.157165 0.940797 0.498468 11.00000 0.09724 0.09236 = 0.13190 -0.00964 0.05152 0.02335 AFIX 33 H67A 2 -0.133605 0.976101 0.485384 11.00000 -1.50000 H67B 2 -0.116608 0.932880 0.525141 11.00000 -1.50000 H67C 2 -0.218689 0.949186 0.503884 11.00000 -1.50000 AFIX 0 C68A 1 -0.228967 0.895587 0.426527 11.00000 0.05936 0.20427 = 0.10887 0.01315 0.01480 0.04668 AFIX 33 H68A 2 -0.206564 0.930338 0.412462 11.00000 -1.50000 H68B 2 -0.289483 0.904494 0.433004 11.00000 -1.50000 H68C 2 -0.233380 0.859279 0.407908 11.00000 -1.50000 AFIX 0 C69A 1 -0.198005 0.828278 0.489935 11.00000 0.06350 0.10488 = 0.14672 0.00262 0.04721 -0.00555 AFIX 33 H69A 2 -0.200906 0.792057 0.471315 11.00000 -1.50000 H69B 2 -0.259314 0.836834 0.495565 11.00000 -1.50000 H69C 2 -0.156865 0.820999 0.516560 11.00000 -1.50000 AFIX 0 REM PEND 4A O10A 4 0.222643 0.866283 0.451005 11.00000 0.04648 0.05055 = 0.06452 0.00562 0.01177 -0.00198 C70A 1 0.275480 0.911489 0.478625 11.00000 0.05655 0.05194 = 0.10699 0.00434 0.00681 -0.01101 AFIX 23 H70A 2 0.238160 0.927321 0.498938 11.00000 -1.20000 H70B 2 0.290938 0.945984 0.461762 11.00000 -1.20000 AFIX 0 C71A 1 0.363718 0.885508 0.502877 11.00000 0.05324 0.06574 = 0.08132 -0.00727 0.01267 -0.01304 O11A 4 0.384598 0.833037 0.502077 11.00000 0.06780 0.07020 = 0.14432 -0.00595 -0.01271 0.00686 O12A 4 0.410952 0.931610 0.525992 11.00000 0.07487 0.09658 = 0.09164 -0.01808 0.01116 -0.02353 SIMU 0.02 C72A > C75B SADI 0.005 C72A C73A C72A C74A C72A C75A C72B C73B C72B C74B C72B C75B SADI 0.010 C73A C74A C73A C75A C74A C75A C73B C74B C73B C75B C74B C75B part 1 C72A 1 0.498394 0.922710 0.557043 51.00000 0.09437 0.15215 = 0.06853 0.00203 -0.01009 -0.04738 C73A 1 0.522296 0.989352 0.573718 51.00000 0.15295 0.19121 = 0.11114 -0.03368 0.00164 -0.08554 AFIX 33 H73A 2 0.475493 1.003591 0.589397 51.00000 -1.50000 H73B 2 0.524361 1.015827 0.549858 51.00000 -1.50000 H73C 2 0.582058 0.990522 0.592379 51.00000 -1.50000 AFIX 0 C74A 1 0.573838 0.895685 0.534636 51.00000 0.06930 0.22231 = 0.11750 0.01882 0.00233 0.00108 AFIX 33 H74A 2 0.584421 0.922479 0.512032 51.00000 -1.50000 H74B 2 0.554012 0.855187 0.522645 51.00000 -1.50000 H74C 2 0.630633 0.892354 0.555107 51.00000 -1.50000 AFIX 0 C75A 1 0.474024 0.880965 0.591966 51.00000 0.13074 0.21457 = 0.09475 0.03991 -0.00521 -0.04179 AFIX 33 H75A 2 0.424363 0.898976 0.604176 51.00000 -1.50000 H75B 2 0.527935 0.877026 0.614073 51.00000 -1.50000 H75C 2 0.454429 0.840610 0.579640 51.00000 -1.50000 AFIX 0 part 2 C72B 1 0.499308 0.906971 0.555843 -51.00000 0.09104 0.16832 = 0.07762 -0.00187 -0.01188 -0.03289 C73B 1 0.516991 0.954871 0.592948 -51.00000 0.13025 0.19617 = 0.09774 -0.00402 -0.00493 -0.03917 AFIX 33 H73D 2 0.460439 0.960793 0.604109 -51.00000 -1.50000 H73E 2 0.537063 0.993644 0.582796 -51.00000 -1.50000 H73F 2 0.564604 0.940339 0.615302 -51.00000 -1.50000 AFIX 0 C74B 1 0.568697 0.913845 0.525217 -51.00000 0.06261 0.16989 = 0.11182 0.01251 -0.02649 -0.00121 AFIX 33 H74D 2 0.568563 0.876164 0.508255 -51.00000 -1.50000 H74E 2 0.630122 0.921847 0.541531 -51.00000 -1.50000 H74F 2 0.551102 0.947855 0.506578 -51.00000 -1.50000 AFIX 0 C75B 1 0.492951 0.840712 0.571299 -51.00000 0.11213 0.19942 = 0.10657 0.01915 -0.02994 -0.00577 AFIX 33 H75D 2 0.448232 0.838632 0.590250 -51.00000 -1.50000 H75E 2 0.552978 0.828884 0.586399 -51.00000 -1.50000 H75F 2 0.473640 0.812893 0.546982 -51.00000 -1.50000 AFIX 0 part 0 simu 0.02 C76A > C79B SADI 0.005 C76A C77A C76A C78A C76A C79A C76A C77B C76A C78B C76A C79B SADI 0.010 C77A C78A C77A C79A C78A C79A C77B C78B C77B C79B C78B C79B REM T-BUT 5A C76A 1 -0.155532 0.945880 0.257395 11.00000 0.05627 0.06469 = 0.08636 0.01772 0.00652 0.01597 PART 1 C77A 1 -0.135129 1.015104 0.257460 10.50000 0.06732 0.09130 = 0.11179 0.04338 0.01733 0.02416 AFIX 33 H77A 2 -0.085489 1.022779 0.241757 10.50000 -1.50000 H77B 2 -0.116823 1.030537 0.286577 10.50000 -1.50000 H77C 2 -0.190130 1.035917 0.244087 10.50000 -1.50000 AFIX 0 C78A 1 -0.233573 0.935097 0.282085 10.50000 0.04848 0.13122 = 0.17360 0.05982 0.04396 0.03624 AFIX 33 H78A 2 -0.213526 0.948382 0.311573 10.50000 -1.50000 H78B 2 -0.250146 0.891607 0.280748 10.50000 -1.50000 H78C 2 -0.286833 0.958422 0.269684 10.50000 -1.50000 AFIX 0 C79A 1 -0.183956 0.922516 0.211574 10.50000 0.12089 0.16116 = 0.12069 -0.01626 -0.03800 0.06444 AFIX 33 H79A 2 -0.133835 0.929992 0.196124 10.50000 -1.50000 H79B 2 -0.238345 0.943959 0.198199 10.50000 -1.50000 H79C 2 -0.197833 0.878685 0.211153 10.50000 -1.50000 AFIX 0 PART 2 C77B 1 -0.136447 0.973696 0.216331 10.50000 0.09568 0.16035 = 0.10814 0.09104 0.01009 0.03902 AFIX 33 H77D 2 -0.108011 0.943253 0.200339 10.50000 -1.50000 H77E 2 -0.095079 1.009179 0.223170 10.50000 -1.50000 H77F 2 -0.194107 0.986353 0.199358 10.50000 -1.50000 AFIX 0 C78B 1 -0.229368 0.894966 0.245135 10.50000 0.06097 0.10834 = 0.16605 0.04666 0.01135 0.02760 AFIX 33 H78D 2 -0.242048 0.875807 0.270690 10.50000 -1.50000 H78E 2 -0.207303 0.864274 0.226963 10.50000 -1.50000 H78F 2 -0.285539 0.912553 0.229983 10.50000 -1.50000 AFIX 0 C79B 1 -0.195781 0.995092 0.283268 10.50000 0.10352 0.14913 = 0.15868 -0.05457 -0.02848 0.07728 AFIX 33 H79D 2 -0.208768 0.977619 0.309319 10.50000 -1.50000 H79E 2 -0.252527 1.009872 0.266687 10.50000 -1.50000 H79F 2 -0.151647 1.029088 0.290253 10.50000 -1.50000 AFIX 0 PART 0 REM PEND 5A SIMU 0.02 O13A > C85B O13A 4 0.183387 0.837723 0.341120 11.00000 0.04766 0.05778 = 0.06359 0.01830 0.01136 0.00553 C80A 1 0.265504 0.876216 0.347292 11.00000 0.04696 0.07956 = 0.07648 0.01866 0.01730 0.00386 AFIX 23 H80A 2 0.297964 0.872756 0.376707 11.00000 -1.20000 H80B 2 0.247582 0.919187 0.343248 11.00000 -1.20000 AFIX 0 C81A 1 0.330955 0.859859 0.317287 11.00000 0.05556 0.08019 = 0.07946 0.02207 0.02284 0.00219 Simu 0.02 C81A > C85B REM sadi 0.005 C80A C81A C80A C81B SADI 0.005 C81A O14A C81A O14B SADI 0.005 C81A O15A C81A O15B SADI 0.005 C82A O15A C82B O15B SADI 0.01 C82A C83A C82A C84A C82A C85A C82B C83B C82B C84B C82B C85B SADI 0.02 C83A C84A C83A C85A C84A C85A C83B C84B C83B C85B C84B C85B PART 1 O14A 4 0.309743 0.832299 0.283299 10.50000 0.10450 0.11127 = 0.11319 0.00925 0.04965 -0.02754 O15A 4 0.412260 0.888766 0.328837 10.50000 0.03817 0.11207 = 0.09132 0.01150 0.01241 0.00076 C82A 1 0.484346 0.886167 0.300354 10.50000 0.04527 0.11657 = 0.11086 0.02394 0.03234 -0.00181 C83A 1 0.453959 0.917281 0.257996 10.50000 0.08712 0.12035 = 0.13628 0.05545 0.01720 -0.02121 AFIX 33 H83A 2 0.402535 0.894122 0.241266 10.50000 -1.50000 H83B 2 0.505070 0.918644 0.242515 10.50000 -1.50000 H83C 2 0.434943 0.958867 0.263266 10.50000 -1.50000 AFIX 0 C84A 1 0.509181 0.818971 0.294011 10.50000 0.05901 0.13394 = 0.13324 0.02845 0.03772 0.03185 AFIX 33 H84A 2 0.536524 0.802501 0.321229 10.50000 -1.50000 H84B 2 0.553032 0.816542 0.274640 10.50000 -1.50000 H84C 2 0.453747 0.795228 0.282137 10.50000 -1.50000 AFIX 0 C85A 1 0.561847 0.922091 0.329630 10.50000 0.06102 0.17964 = 0.16788 0.00119 0.04532 -0.03389 AFIX 33 H85A 2 0.578920 0.900458 0.355998 10.50000 -1.50000 H85B 2 0.540696 0.962811 0.335797 10.50000 -1.50000 H85C 2 0.615095 0.925795 0.315668 10.50000 -1.50000 AFIX 0 PART 2 O14B 4 0.326494 0.812413 0.296106 10.50000 0.10299 0.05164 = 0.18240 -0.01303 0.10403 -0.00709 O15B 4 0.393325 0.905514 0.319664 10.50000 0.04084 0.10724 = 0.09495 0.01144 0.02168 -0.00296 C82B 1 0.474919 0.904410 0.296590 10.50000 0.05253 0.11712 = 0.11274 0.01345 0.02986 0.00016 C83B 1 0.432981 0.895684 0.249432 10.50000 0.08698 0.13412 = 0.13019 0.02945 0.05199 -0.01776 AFIX 33 H83D 2 0.386708 0.926570 0.241489 10.50000 -1.50000 H83E 2 0.404406 0.854986 0.244413 10.50000 -1.50000 H83F 2 0.481200 0.899956 0.232452 10.50000 -1.50000 AFIX 0 C84B 1 0.541155 0.852716 0.311720 10.50000 0.06613 0.14632 = 0.16880 0.07425 0.03409 0.01461 AFIX 33 H84D 2 0.558176 0.855316 0.342514 10.50000 -1.50000 H84E 2 0.596228 0.856868 0.299093 10.50000 -1.50000 H84F 2 0.511045 0.813198 0.303144 10.50000 -1.50000 AFIX 0 C85B 1 0.521973 0.967648 0.306919 10.50000 0.10716 0.14734 = 0.18474 -0.00732 0.06757 -0.05062 AFIX 33 H85D 2 0.477611 0.999552 0.298530 10.50000 -1.50000 H85E 2 0.572878 0.971828 0.291493 10.50000 -1.50000 H85F 2 0.545265 0.971660 0.337283 10.50000 -1.50000 AFIX 0 PART 0 mole 6 C1C 1 0.942349 0.094102 0.082808 11.00000 0.05053 0.04725 = 0.05681 -0.00402 0.00463 -0.00266 C2C 1 1.026165 0.068958 0.076066 11.00000 0.05644 0.05814 = 0.06444 0.00502 0.00174 0.00133 AFIX 43 H2C 2 1.054319 0.039800 0.095157 11.00000 -1.20000 AFIX 0 C3C 1 1.069528 0.085373 0.042241 11.00000 0.04854 0.05454 = 0.06346 -0.00795 0.00875 -0.00373 C4C 1 1.027042 0.130401 0.015178 11.00000 0.05468 0.05638 = 0.05960 -0.01151 0.01746 -0.00910 AFIX 43 H4C 2 1.055906 0.142797 -0.007353 11.00000 -1.20000 AFIX 0 C5C 1 0.943752 0.157931 0.019941 11.00000 0.04388 0.04838 = 0.05207 -0.00769 0.00631 -0.00611 C6C 1 0.901191 0.136783 0.053488 11.00000 0.04113 0.05028 = 0.06093 -0.01020 0.00781 -0.00386 C7C 1 0.901918 0.208379 -0.009452 11.00000 0.05747 0.06404 = 0.04545 -0.00558 0.00485 0.00018 AFIX 23 H7C 2 0.835927 0.210816 -0.008256 11.00000 -1.20000 H7D 2 0.907433 0.196896 -0.038785 11.00000 -1.20000 AFIX 0 C8C 1 0.947168 0.271938 0.001660 11.00000 0.04982 0.05303 = 0.03753 0.00119 0.00754 -0.00493 C9C 1 1.039817 0.282197 -0.000991 11.00000 0.04986 0.06200 = 0.05117 0.00307 0.01281 0.00099 AFIX 43 H9C 2 1.072712 0.249418 -0.010360 11.00000 -1.20000 AFIX 0 C10C 1 1.086630 0.338844 0.009579 11.00000 0.04234 0.06852 = 0.04451 0.00784 0.00363 -0.00059 C11C 1 1.035771 0.386553 0.023714 11.00000 0.05059 0.05171 = 0.04836 0.00141 0.00564 -0.00812 AFIX 43 H11C 2 1.065888 0.424618 0.031761 11.00000 -1.20000 AFIX 0 C12C 1 0.942269 0.380158 0.026405 11.00000 0.04562 0.05175 = 0.03784 0.00270 0.00568 -0.00074 C13C 1 0.899432 0.322529 0.015252 11.00000 0.03695 0.05739 = 0.03897 0.00612 0.00694 -0.00274 C14C 1 0.889866 0.435194 0.040367 11.00000 0.05232 0.06426 = 0.04455 0.00038 0.00146 -0.00115 AFIX 23 H14C 2 0.888851 0.467405 0.019339 11.00000 -1.20000 H14D 2 0.825749 0.422156 0.040418 11.00000 -1.20000 AFIX 0 C15C 1 0.931046 0.462640 0.084439 11.00000 0.04287 0.05241 = 0.04557 0.00606 0.00750 0.00040 C16C 1 0.999168 0.509212 0.089287 11.00000 0.05525 0.05694 = 0.03743 0.00476 0.00774 -0.00736 AFIX 43 H16C 2 1.017314 0.524390 0.064630 11.00000 -1.20000 AFIX 0 C17C 1 1.042057 0.534622 0.128967 11.00000 0.04474 0.05639 = 0.04269 0.00302 0.01239 0.00001 C18C 1 1.013853 0.510141 0.164982 11.00000 0.05919 0.05445 = 0.04027 -0.00274 0.00777 -0.00195 AFIX 43 H18C 2 1.041456 0.525908 0.192020 11.00000 -1.20000 AFIX 0 C19C 1 0.946444 0.463283 0.162473 11.00000 0.04977 0.04348 = 0.04554 0.00141 0.01574 -0.00326 C20C 1 0.904060 0.441822 0.121817 11.00000 0.04535 0.03952 = 0.06172 0.00080 0.01359 -0.00083 C21C 1 0.918979 0.436564 0.202722 11.00000 0.06516 0.05310 = 0.05203 0.00606 0.01823 -0.00038 AFIX 23 H21C 2 0.921762 0.469685 0.224361 11.00000 -1.20000 H21D 2 0.854825 0.421308 0.195810 11.00000 -1.20000 AFIX 0 C22C 1 0.980234 0.384084 0.221621 11.00000 0.06067 0.05625 = 0.03923 0.00154 0.01259 -0.00993 C23C 1 1.076224 0.390417 0.228549 11.00000 0.07046 0.04809 = 0.05340 -0.00123 0.01012 -0.01412 AFIX 43 H23C 2 1.102481 0.427845 0.221872 11.00000 -1.20000 AFIX 0 C24C 1 1.135510 0.343582 0.245013 11.00000 0.05830 0.06646 = 0.04981 -0.01014 0.00711 -0.01436 C25C 1 1.094569 0.287404 0.252787 11.00000 0.06439 0.06193 = 0.05364 -0.00174 0.00581 -0.00408 AFIX 43 H25C 2 1.133100 0.254873 0.262743 11.00000 -1.20000 AFIX 0 C26C 1 0.999358 0.277585 0.246430 11.00000 0.05753 0.05857 = 0.03720 0.00233 0.01028 -0.00735 C27C 1 0.942647 0.327628 0.232533 11.00000 0.04718 0.06423 = 0.03902 -0.00245 0.00988 -0.00926 C28C 1 0.959400 0.215365 0.256819 11.00000 0.07173 0.06168 = 0.05236 0.01024 0.01742 -0.00375 AFIX 23 H28C 2 0.892008 0.218076 0.253167 11.00000 -1.20000 H28D 2 0.982618 0.206942 0.286802 11.00000 -1.20000 AFIX 0 C29C 1 0.983435 0.160933 0.228949 11.00000 0.05982 0.04956 = 0.05498 0.01615 0.01178 -0.00079 C30C 1 1.064897 0.129026 0.242875 11.00000 0.06695 0.06280 = 0.05537 0.01306 0.00747 -0.01125 AFIX 43 H30C 2 1.101552 0.140638 0.269172 11.00000 -1.20000 AFIX 0 C31C 1 1.093856 0.079813 0.218616 11.00000 0.07111 0.06701 = 0.06237 0.01870 0.00719 0.00748 C32C 1 1.037102 0.063674 0.180135 11.00000 0.06401 0.05929 = 0.06118 0.00794 0.02086 0.00476 AFIX 43 H32C 2 1.054064 0.030504 0.163909 11.00000 -1.20000 AFIX 0 C33C 1 0.955963 0.094486 0.164448 11.00000 0.04538 0.05632 = 0.06170 0.01338 0.01143 -0.00204 C34C 1 0.929977 0.142804 0.189774 11.00000 0.04890 0.05310 = 0.05695 0.02101 0.01560 -0.00128 C35C 1 0.898955 0.073927 0.121229 11.00000 0.06004 0.06353 = 0.06077 0.00398 0.01449 -0.00343 AFIX 23 H35C 2 0.837039 0.091035 0.118666 11.00000 -1.20000 H35D 2 0.892130 0.028946 0.120249 11.00000 -1.20000 AFIX 0 REM t-BUT 1C SAME 0.01 C36C C37D > C39D SIMU 0.02 C36C > C39D C36C 1 1.160032 0.054851 0.035147 11.00000 0.05199 0.07178 = 0.08877 -0.01096 0.01729 0.00363 PART 1 C37C 1 1.146841 0.031543 -0.011430 10.50000 0.07864 0.13060 = 0.09774 -0.04753 0.01942 0.03015 AFIX 33 H37G 2 1.124291 0.064609 -0.030101 10.50000 -1.50000 H37H 2 1.102410 -0.002537 -0.015829 10.50000 -1.50000 H37I 2 1.205492 0.017837 -0.017771 10.50000 -1.50000 AFIX 0 C38C 1 1.195218 0.002427 0.064473 10.50000 0.08343 0.20379 = 0.16005 0.08917 0.04650 0.08354 AFIX 33 H38G 2 1.203164 0.016901 0.093927 10.50000 -1.50000 H38H 2 1.254010 -0.011199 0.058254 10.50000 -1.50000 H38I 2 1.150775 -0.031640 0.059819 10.50000 -1.50000 AFIX 0 C39C 1 1.235943 0.106446 0.039495 10.50000 0.04794 0.14162 = 0.19029 -0.07221 -0.00908 0.01479 AFIX 33 H39G 2 1.214570 0.139423 0.020522 10.50000 -1.50000 H39H 2 1.291872 0.089693 0.032025 10.50000 -1.50000 H39I 2 1.248749 0.122412 0.068651 10.50000 -1.50000 AFIX 0 PART 2 C37D 1 1.184831 0.062980 -0.009014 10.50000 0.07916 0.15335 = 0.12802 0.00026 0.03619 0.01288 AFIX 33 H37L 2 1.134110 0.047638 -0.030620 10.50000 -1.50000 H37M 2 1.240017 0.040159 -0.011160 10.50000 -1.50000 H37N 2 1.196085 0.106299 -0.013259 10.50000 -1.50000 AFIX 0 C38D 1 1.149731 -0.014904 0.042303 10.50000 0.06144 0.09120 = 0.15762 -0.01847 0.02103 0.02758 AFIX 33 H38L 2 1.098657 -0.032129 0.021667 10.50000 -1.50000 H38M 2 1.137789 -0.021095 0.070859 10.50000 -1.50000 H38N 2 1.206292 -0.035213 0.038867 10.50000 -1.50000 AFIX 0 C39D 1 1.242787 0.079293 0.068876 10.50000 0.04883 0.14582 = 0.15550 -0.07841 -0.03436 0.00941 AFIX 33 H39L 2 1.228512 0.074520 0.097175 10.50000 -1.50000 H39M 2 1.254195 0.122500 0.064328 10.50000 -1.50000 H39N 2 1.297390 0.056139 0.066212 10.50000 -1.50000 AFIX 0 PART 0 REM PEND 1C simu 0.02 C41C > C45D SADI 0.005 C41C O2C C41C O2D SADI 0.005 C41C O3C C41C O3D SADI 0.005 C42C O3C C42D O3D SADI 0.01 C42C C43C C42C C44C C42C C45C C42D C43D C42D C44D C42D C45D SADI 0.02 C43C C44C C43C C45C C44C C45C C43D C44D C43D C45D C44D C45D O1C 4 0.814938 0.161764 0.057710 11.00000 0.04574 0.05820 = 0.06646 -0.00498 0.00885 -0.00043 C40C 1 0.738842 0.122641 0.037892 11.00000 0.04763 0.07765 = 0.08651 -0.01129 -0.00013 -0.00348 AFIX 23 H40C 2 0.724970 0.092506 0.058355 11.00000 -1.20000 H40D 2 0.756223 0.100040 0.013638 11.00000 -1.20000 AFIX 0 C41C 1 0.655324 0.158702 0.022955 11.00000 0.05497 0.08654 = 0.12452 0.02320 0.00143 -0.00904 part 1 O2C 4 0.645740 0.210774 0.035593 10.50000 0.06354 0.05164 = 0.13147 0.00141 0.01177 0.01273 O3C 4 0.593122 0.117321 0.001500 10.50000 0.06632 0.12370 = 0.13689 -0.00195 -0.01385 -0.01471 C42C 1 0.497568 0.133782 -0.021342 10.50000 0.07941 0.13815 = 0.15734 0.01719 -0.01311 -0.01330 C43C 1 0.446555 0.182439 0.001093 10.50000 0.11255 0.15409 = 0.21334 0.03498 -0.00358 0.02741 AFIX 33 H43D 2 0.429899 0.165402 0.026585 10.50000 -1.50000 H43E 2 0.391056 0.194170 -0.017989 10.50000 -1.50000 H43F 2 0.486583 0.218389 0.008813 10.50000 -1.50000 AFIX 0 C44C 1 0.443354 0.071866 -0.027780 10.50000 0.07056 0.20079 = 0.18915 -0.01259 -0.01561 -0.04544 AFIX 33 H44D 2 0.425891 0.060225 -0.001090 10.50000 -1.50000 H44E 2 0.481875 0.040392 -0.037147 10.50000 -1.50000 H44F 2 0.388208 0.076049 -0.049151 10.50000 -1.50000 AFIX 0 C45C 1 0.524830 0.156846 -0.062686 10.50000 0.13584 0.21512 = 0.16921 0.06411 -0.04237 -0.01522 AFIX 33 H45D 2 0.556060 0.124481 -0.075669 10.50000 -1.50000 H45E 2 0.565888 0.192544 -0.056217 10.50000 -1.50000 H45F 2 0.469738 0.168061 -0.082250 10.50000 -1.50000 AFIX 0 part 2 O2D 4 0.650838 0.212662 0.015051 10.50000 0.09469 0.16202 = 0.28407 0.12747 -0.06673 -0.02858 O3D 4 0.585276 0.120829 0.003871 10.50000 0.04953 0.11272 = 0.13874 -0.00542 -0.00288 -0.00088 C42D 1 0.496627 0.146351 -0.020517 10.50000 0.07487 0.12959 = 0.15769 0.01393 -0.00866 -0.00740 C43D 1 0.447480 0.160886 0.017247 10.50000 0.07113 0.14592 = 0.22331 0.03300 -0.00513 0.01973 AFIX 33 H43G 2 0.446838 0.124671 0.034368 10.50000 -1.50000 H43H 2 0.384502 0.172745 0.006588 10.50000 -1.50000 H43I 2 0.480137 0.194401 0.034579 10.50000 -1.50000 AFIX 0 C44D 1 0.456086 0.088476 -0.046462 10.50000 0.15466 0.18060 = 0.17576 -0.00814 -0.05397 -0.04365 AFIX 33 H44G 2 0.452279 0.054892 -0.027340 10.50000 -1.50000 H44H 2 0.495661 0.077093 -0.066581 10.50000 -1.50000 H44I 2 0.394776 0.096980 -0.061812 10.50000 -1.50000 AFIX 0 C45D 1 0.503924 0.201615 -0.048955 10.50000 0.13724 0.18311 = 0.20259 0.07469 -0.05007 0.00122 AFIX 33 H45G 2 0.536751 0.189782 -0.071630 10.50000 -1.50000 H45H 2 0.537221 0.235248 -0.032004 10.50000 -1.50000 H45I 2 0.442406 0.214698 -0.061182 10.50000 -1.50000 AFIX 0 part 0 REM t-BUT 2C simu 0.02 C46C > C49D SAME 0.01 C46C C47D > C49D C46C 1 1.188284 0.348250 0.004259 11.00000 0.04186 0.08104 = 0.07336 0.00961 0.01118 -0.00546 PART 1 C47C 1 1.248226 0.295985 0.024908 10.50000 0.04203 0.10904 = 0.11999 0.01794 0.01492 0.00908 AFIX 33 H47G 2 1.222278 0.256655 0.013053 10.50000 -1.50000 H47H 2 1.249605 0.297395 0.055426 10.50000 -1.50000 H47I 2 1.310585 0.300955 0.019263 10.50000 -1.50000 AFIX 0 C48C 1 1.230140 0.410256 0.023982 10.50000 0.05168 0.10153 = 0.13329 0.00745 0.02888 -0.00926 AFIX 33 H48G 2 1.227355 0.412013 0.054137 10.50000 -1.50000 H48H 2 1.195341 0.443791 0.009975 10.50000 -1.50000 H48I 2 1.294026 0.413926 0.020228 10.50000 -1.50000 AFIX 0 C49C 1 1.192394 0.345737 -0.044034 10.50000 0.05695 0.21554 = 0.08692 0.01213 0.02901 -0.00172 AFIX 33 H49G 2 1.165364 0.307037 -0.056572 10.50000 -1.50000 H49H 2 1.256268 0.348976 -0.047870 10.50000 -1.50000 H49I 2 1.158118 0.379628 -0.057839 10.50000 -1.50000 AFIX 0 PART 2 C47D 1 1.236002 0.287727 -0.002771 10.50000 0.06975 0.10355 = 0.23798 0.01410 0.06603 0.02263 AFIX 33 H47J 2 1.200406 0.265036 -0.026931 10.50000 -1.50000 H47K 2 1.240234 0.263287 0.022501 10.50000 -1.50000 H47L 2 1.297593 0.296523 -0.008337 10.50000 -1.50000 AFIX 0 C48D 1 1.243852 0.385101 0.042699 10.50000 0.04679 0.16862 = 0.12421 -0.00838 -0.00621 -0.02084 AFIX 33 H48J 2 1.212678 0.423137 0.046931 10.50000 -1.50000 H48K 2 1.305354 0.394477 0.037237 10.50000 -1.50000 H48L 2 1.248410 0.360823 0.068059 10.50000 -1.50000 AFIX 0 C49D 1 1.187107 0.387347 -0.035980 10.50000 0.05303 0.17472 = 0.09329 0.05278 0.04135 0.02481 AFIX 33 H49J 2 1.156284 0.425760 -0.032486 10.50000 -1.50000 H49K 2 1.154253 0.364676 -0.060812 10.50000 -1.50000 H49L 2 1.250051 0.395995 -0.039745 10.50000 -1.50000 AFIX 0 PART 0 REM PEND 2C O4C 4 0.806114 0.314805 0.019329 11.00000 0.04557 0.06792 = 0.04544 0.00318 0.00704 -0.00445 C50C 1 0.740768 0.317400 -0.019995 11.00000 0.04972 0.07662 = 0.05966 -0.00864 -0.00130 0.00001 AFIX 23 H50C 2 0.714331 0.276089 -0.027679 11.00000 -1.20000 H50D 2 0.773397 0.330229 -0.042691 11.00000 -1.20000 AFIX 0 C51C 1 0.664429 0.360706 -0.017287 11.00000 0.05266 0.08494 = 0.06012 -0.00306 0.00593 0.00053 O5C 4 0.655133 0.389694 0.014256 11.00000 0.08437 0.17584 = 0.10121 -0.04009 -0.00659 0.05547 O6C 4 0.607832 0.361332 -0.053891 11.00000 0.05870 0.12646 = 0.07146 -0.00161 -0.00867 0.01974 simu 0.02 C52C > C55D SAME 0.01 C52C C53D > C55D C52C 1 0.527077 0.401456 -0.062218 11.00000 0.05838 0.15420 = 0.10944 0.02322 -0.00348 0.03357 PART 1 C53C 1 0.557731 0.467108 -0.070314 10.50000 0.12813 0.17226 = 0.15633 0.10202 0.03278 0.05660 AFIX 33 H53G 2 0.593537 0.466296 -0.093098 10.50000 -1.50000 H53H 2 0.595358 0.484556 -0.044576 10.50000 -1.50000 H53I 2 0.503724 0.492074 -0.078398 10.50000 -1.50000 AFIX 0 C54C 1 0.469601 0.397626 -0.027115 10.50000 0.03429 0.17265 = 0.16361 0.01620 0.00866 -0.00163 AFIX 33 H54G 2 0.451440 0.355083 -0.024057 10.50000 -1.50000 H54H 2 0.414816 0.422112 -0.034413 10.50000 -1.50000 H54I 2 0.505885 0.413240 -0.000484 10.50000 -1.50000 AFIX 0 C55C 1 0.477717 0.368401 -0.104387 10.50000 0.14508 0.21871 = 0.13525 0.03526 -0.06284 0.06525 AFIX 33 H55G 2 0.461083 0.326495 -0.098546 10.50000 -1.50000 H55H 2 0.519079 0.367838 -0.124940 10.50000 -1.50000 H55I 2 0.422349 0.390350 -0.115851 10.50000 -1.50000 AFIX 0 PART 2 C53D 1 0.560333 0.466990 -0.045328 10.50000 0.12082 0.14517 = 0.14961 0.08181 0.01182 0.05667 AFIX 33 H53J 2 0.610987 0.480346 -0.058940 10.50000 -1.50000 H53K 2 0.581102 0.466385 -0.014746 10.50000 -1.50000 H53L 2 0.509721 0.495249 -0.051728 10.50000 -1.50000 AFIX 0 C54D 1 0.449935 0.375069 -0.041947 10.50000 0.04892 0.24691 = 0.16084 0.05481 0.01828 -0.01013 AFIX 33 H54J 2 0.471021 0.372118 -0.011505 10.50000 -1.50000 H54K 2 0.432185 0.334420 -0.054237 10.50000 -1.50000 H54L 2 0.397147 0.401753 -0.047103 10.50000 -1.50000 AFIX 0 C55D 1 0.499728 0.406204 -0.111630 10.50000 0.13102 0.19830 = 0.11328 0.05661 -0.02786 0.06630 AFIX 33 H55J 2 0.552424 0.421327 -0.123131 10.50000 -1.50000 H55K 2 0.449079 0.434377 -0.118294 10.50000 -1.50000 H55L 2 0.480711 0.365854 -0.124129 10.50000 -1.50000 PART 0 REM t-BUT 3C SIMU 0.02 c56C > c59C C56C 1 1.115064 0.586520 0.131330 11.00000 0.05584 0.06336 = 0.04419 0.00273 0.00833 -0.01096 C57C 1 1.075537 0.640583 0.103278 11.00000 0.10037 0.07944 = 0.08402 0.01859 0.00210 -0.03403 AFIX 33 H57G 2 1.122278 0.673031 0.104980 11.00000 -1.50000 H57H 2 1.021845 0.656492 0.113394 11.00000 -1.50000 H57I 2 1.057798 0.625998 0.073937 11.00000 -1.50000 AFIX 0 C58C 1 1.200423 0.561787 0.114862 11.00000 0.07153 0.11745 = 0.11082 -0.01515 0.03303 -0.01620 AFIX 33 H58G 2 1.246593 0.594554 0.116299 11.00000 -1.50000 H58H 2 1.182308 0.547045 0.085574 11.00000 -1.50000 H58I 2 1.226010 0.528221 0.132362 11.00000 -1.50000 AFIX 0 C59C 1 1.146140 0.613617 0.177155 11.00000 0.10252 0.10187 = 0.05994 -0.00993 0.01282 -0.04351 AFIX 33 H59G 2 1.192135 0.646079 0.176920 11.00000 -1.50000 H59H 2 1.172522 0.581388 0.195726 11.00000 -1.50000 H59I 2 1.093201 0.630334 0.187482 11.00000 -1.50000 AFIX 0 REM PEND 3C O7C 4 0.833533 0.395846 0.118382 11.00000 0.04957 0.05268 = 0.07033 -0.00092 0.01194 -0.00393 C60C 1 0.742716 0.420918 0.115845 11.00000 0.05332 0.06893 = 0.08145 0.00610 0.01746 -0.00507 AFIX 23 H60C 2 0.720827 0.435883 0.087172 11.00000 -1.20000 H60D 2 0.744602 0.455547 0.136281 11.00000 -1.20000 AFIX 0 C61C 1 0.678731 0.370902 0.125850 11.00000 0.05766 0.07935 = 0.06374 0.00671 0.00661 0.00354 O8C 4 0.701697 0.317733 0.131462 11.00000 0.06731 0.08960 = 0.11958 0.02251 0.01744 -0.01445 O9C 4 0.595983 0.392983 0.128453 11.00000 0.05467 0.09945 = 0.09273 0.01141 0.01833 -0.00371 C62C 1 0.517287 0.351260 0.136082 11.00000 0.05468 0.13897 = 0.09601 0.02866 0.01660 -0.01117 C63C 1 0.541901 0.322325 0.179062 11.00000 0.09559 0.24929 = 0.12091 0.08478 0.03081 -0.00282 AFIX 33 H63D 2 0.553655 0.354403 0.201153 11.00000 -1.50000 H63E 2 0.596821 0.298003 0.179760 11.00000 -1.50000 H63F 2 0.491031 0.295990 0.183870 11.00000 -1.50000 AFIX 0 C64C 1 0.496666 0.305286 0.099743 11.00000 0.09490 0.17004 = 0.13503 0.01175 0.00690 -0.04768 AFIX 33 H64D 2 0.480932 0.326718 0.073216 11.00000 -1.50000 H64E 2 0.445113 0.278850 0.103566 11.00000 -1.50000 H64F 2 0.550594 0.280508 0.098905 11.00000 -1.50000 AFIX 0 C65C 1 0.439019 0.397484 0.135070 11.00000 0.06580 0.19518 = 0.18373 0.04910 0.03563 0.01468 AFIX 33 H65D 2 0.454147 0.426384 0.159062 11.00000 -1.50000 H65E 2 0.381837 0.375561 0.136788 11.00000 -1.50000 H65F 2 0.431682 0.419678 0.108722 11.00000 -1.50000 AFIX 0 REM T-BUT 4C simu 0.02 C66C > C69C C66C 1 1.241382 0.355678 0.256961 11.00000 0.05503 0.08588 = 0.08525 -0.01232 -0.00211 -0.00902 C67C 1 1.260064 0.394009 0.297940 11.00000 0.09194 0.21923 = 0.11554 -0.06543 -0.00962 -0.03525 AFIX 33 H67G 2 1.225193 0.431572 0.294264 11.00000 -1.50000 H67H 2 1.325530 0.404247 0.305127 11.00000 -1.50000 H67I 2 1.241444 0.370778 0.320698 11.00000 -1.50000 AFIX 0 C68C 1 1.295250 0.296817 0.262212 11.00000 0.05170 0.12176 = 0.28255 -0.00611 -0.01423 0.00660 AFIX 33 H68G 2 1.282814 0.272589 0.235800 11.00000 -1.50000 H68H 2 1.276646 0.273369 0.284876 11.00000 -1.50000 H68I 2 1.360817 0.306767 0.269327 11.00000 -1.50000 AFIX 0 C69C 1 1.277091 0.393276 0.221714 11.00000 0.07429 0.19460 = 0.14894 0.02673 0.02710 -0.04246 AFIX 33 H69G 2 1.265543 0.369718 0.195011 11.00000 -1.50000 H69H 2 1.342929 0.401503 0.230092 11.00000 -1.50000 H69I 2 1.244938 0.431918 0.218186 11.00000 -1.50000 AFIX 0 REM PEND 4C simu 0.02 o10C > C75D sadi 0.005 C70C C71C C70D C71D SADI 0.005 C71C O11C C71C O11D SADI 0.005 C71C O12C C71C O12D SADI 0.005 C72C O12C C72D O12D SADI 0.01 C72C C73C C72C C74C C72C C75C C72D C73D C72D C74D C72D C75D SADI 0.02 C73C C74C C73C C75C C74C C75C C73D C74D C73D C75D C74D C75D FLAT 0.01 C70C C71C O11C O12C FLAT 0.01 C70D C71D O11D O12D O10C 4 0.845857 0.319964 0.228794 11.00000 0.06260 0.06528 = 0.05931 0.01224 0.01903 -0.00330 part 1 C70C 1 0.815648 0.344966 0.268265 10.50000 0.09617 0.14069 = 0.05314 0.00531 0.04986 -0.02700 AFIX 23 H70C 2 0.871531 0.349963 0.290027 10.50000 -1.20000 H70D 2 0.793107 0.386458 0.261821 10.50000 -1.20000 AFIX 0 C71C 1 0.744746 0.313122 0.288955 10.50000 0.09139 0.20366 = 0.08304 0.00931 0.03387 -0.03450 O11C 4 0.706293 0.264160 0.255878 10.50000 0.15336 0.23434 = 0.13342 0.00432 0.08737 -0.02646 O12C 4 0.726274 0.319928 0.315637 10.50000 0.10260 0.19603 = 0.07279 0.02560 0.05463 -0.02031 C72C 1 0.661137 0.285255 0.337024 10.50000 0.13181 0.18328 = 0.10915 0.04204 0.07652 -0.01649 C73C 1 0.566290 0.291575 0.313379 10.50000 0.08997 0.35317 = 0.16527 0.07032 0.04342 0.00456 AFIX 33 H73G 2 0.560225 0.270188 0.285943 10.50000 -1.50000 H73H 2 0.553484 0.334830 0.309124 10.50000 -1.50000 H73I 2 0.522749 0.273867 0.329512 10.50000 -1.50000 AFIX 0 C74C 1 0.676785 0.316074 0.379874 10.50000 0.19368 0.27606 = 0.10341 0.00088 0.04579 -0.04215 AFIX 33 H74G 2 0.740711 0.311557 0.393373 10.50000 -1.50000 H74H 2 0.636539 0.297319 0.397208 10.50000 -1.50000 H74I 2 0.663319 0.359461 0.377010 10.50000 -1.50000 AFIX 0 C75C 1 0.691357 0.220120 0.340247 10.50000 0.27466 0.21446 = 0.20142 0.04249 0.10739 -0.04880 AFIX 33 H75G 2 0.754510 0.218990 0.355474 10.50000 -1.50000 H75H 2 0.687927 0.202081 0.311878 10.50000 -1.50000 H75I 2 0.651288 0.196925 0.355484 10.50000 -1.50000 AFIX 0 PART 2 C70D 1 0.796500 0.358113 0.251641 10.50000 0.08684 0.12084 = 0.03927 0.02545 0.03186 -0.01083 AFIX 23 H70E 2 0.754208 0.383164 0.232180 10.50000 -1.20000 H70F 2 0.838817 0.385765 0.270936 10.50000 -1.20000 AFIX 0 C71D 1 0.743229 0.317975 0.276539 10.50000 0.08702 0.18837 = 0.05937 0.01175 0.02698 -0.03766 O11D 4 0.685179 0.367165 0.295407 10.50000 0.15952 0.19057 = 0.13680 0.05016 0.06852 0.01395 O12D 4 0.736617 0.270367 0.283493 10.50000 0.10221 0.15705 = 0.07492 0.03989 0.03720 -0.03037 C72D 1 0.680796 0.242197 0.312627 10.50000 0.16232 0.17006 = 0.08464 0.05863 0.06458 -0.00835 C73D 1 0.579834 0.250883 0.298811 10.50000 0.06711 0.19772 = 0.14950 0.04801 0.04997 -0.01680 AFIX 33 H73J 2 0.565464 0.293688 0.303263 10.50000 -1.50000 H73K 2 0.545863 0.225062 0.315342 10.50000 -1.50000 H73L 2 0.562393 0.239559 0.268827 10.50000 -1.50000 AFIX 0 C74D 1 0.700420 0.175216 0.305535 10.50000 0.27333 0.12550 = 0.18027 0.04993 0.12057 -0.00761 AFIX 33 H74J 2 0.765618 0.168154 0.315229 10.50000 -1.50000 H74K 2 0.684130 0.164438 0.275420 10.50000 -1.50000 H74L 2 0.664136 0.149974 0.321395 10.50000 -1.50000 AFIX 0 C75D 1 0.709568 0.258936 0.359303 10.50000 0.20573 0.21940 = 0.08194 0.01365 0.03052 -0.08319 AFIX 33 H75J 2 0.775526 0.253377 0.367714 10.50000 -1.50000 H75K 2 0.676536 0.232608 0.375917 10.50000 -1.50000 H75L 2 0.695150 0.301589 0.364302 10.50000 -1.50000 AFIX 0 PART 0 REM t-BUT 5C simu 0.02 C76C > C79D SAME 0.01 C76C C77D > C79D C76C 1 1.184396 0.045676 0.234890 11.00000 0.07048 0.09180 = 0.08069 0.03150 0.00988 0.02257 PART 1 C77C 1 1.191869 -0.013472 0.208737 10.50000 0.18355 0.15450 = 0.17796 -0.05083 -0.05976 0.12281 AFIX 33 H77G 2 1.137418 -0.039390 0.208531 10.50000 -1.50000 H77H 2 1.246493 -0.035322 0.221349 10.50000 -1.50000 H77I 2 1.196430 -0.003177 0.179761 10.50000 -1.50000 AFIX 0 C78C 1 1.263667 0.090358 0.237483 10.50000 0.08075 0.16795 = 0.14427 0.06332 0.01078 0.00531 AFIX 33 H78G 2 1.255242 0.124862 0.256192 10.50000 -1.50000 H78H 2 1.266435 0.105104 0.209280 10.50000 -1.50000 H78I 2 1.320798 0.070121 0.248661 10.50000 -1.50000 AFIX 0 C79C 1 1.180071 0.024719 0.281098 10.50000 0.13537 0.11541 = 0.11007 0.04511 0.01369 0.07182 AFIX 33 H79G 2 1.171298 0.060305 0.298795 10.50000 -1.50000 H79H 2 1.237382 0.005157 0.292907 10.50000 -1.50000 H79I 2 1.128853 -0.004291 0.280224 10.50000 -1.50000 AFIX 0 PART 2 C77D 1 1.229852 0.025250 0.196552 10.50000 0.06634 0.11531 = 0.11010 0.01323 0.00374 0.04455 AFIX 33 H77J 2 1.187518 -0.001967 0.177554 10.50000 -1.50000 H77K 2 1.286342 0.003746 0.206859 10.50000 -1.50000 H77L 2 1.244089 0.061213 0.181298 10.50000 -1.50000 AFIX 0 C78D 1 1.165741 -0.007877 0.260644 10.50000 0.12151 0.17685 = 0.23591 0.15729 0.08215 0.05707 AFIX 33 H78J 2 1.116793 -0.033657 0.244379 10.50000 -1.50000 H78K 2 1.146920 0.006805 0.286706 10.50000 -1.50000 H78L 2 1.221368 -0.031632 0.267608 10.50000 -1.50000 AFIX 0 C79D 1 1.260292 0.089808 0.260424 10.50000 0.06400 0.20749 = 0.09966 -0.03513 -0.01771 0.03954 AFIX 33 H79J 2 1.265403 0.126650 0.244374 10.50000 -1.50000 H79K 2 1.319097 0.069232 0.265130 10.50000 -1.50000 H79L 2 1.243582 0.100992 0.287649 10.50000 -1.50000 AFIX 0 PART 0 REM PEND 5C simu 0.02 C81C > C85D sadi 0.005 C80C C81C C80C C81D SADI 0.005 C81C O14C C81C O14D SADI 0.005 C81C O15C C81C O15D SADI 0.005 C82C O15C C82D O15D SADI 0.01 C82C C83C C82C C84C C82C C85C C82D C83D C82D C84D C82D C85D SADI 0.02 C83C C84C C83C C85C C84C C85C C83D C84D C83D C85D C84D C85D REM FLAT 0.01 C80C C81C O14C O15C REM FLAT 0.01 C80C C81D O14D O15D O13C 4 0.848777 0.175310 0.173816 11.00000 0.04852 0.07354 = 0.06940 0.01857 0.01365 0.00518 C80C 1 0.771055 0.165635 0.194362 11.00000 0.05277 0.12750 = 0.07626 0.00845 0.02486 -0.00917 AFIX 23 H80C 2 0.754464 0.204984 0.206341 11.00000 -1.20000 H80D 2 0.788205 0.137674 0.217959 11.00000 -1.20000 AFIX 0 PART 1 C81C 1 0.689119 0.139158 0.164646 10.50000 0.05684 0.10659 = 0.09546 0.00596 0.03112 0.00393 O14C 4 0.689669 0.105124 0.134804 10.50000 0.08669 0.17406 = 0.13995 -0.03207 0.03683 -0.04486 O15C 4 0.623045 0.131876 0.188379 10.50000 0.07547 0.12648 = 0.13464 0.01747 0.03324 -0.02418 C82C 1 0.537053 0.092837 0.174630 10.50000 0.08483 0.14562 = 0.17689 0.02134 0.03787 -0.03062 C83C 1 0.489966 0.116139 0.131827 10.50000 0.05631 0.15828 = 0.20774 0.03006 -0.01484 -0.00365 AFIX 33 H83G 2 0.482769 0.160326 0.134005 10.50000 -1.50000 H83H 2 0.429674 0.096190 0.123749 10.50000 -1.50000 H63I 2 0.527423 0.106763 0.110427 10.50000 -1.50000 AFIX 0 C84C 1 0.481780 0.106976 0.209709 10.50000 0.12766 0.25061 = 0.26301 -0.02148 0.10706 -0.06846 AFIX 33 H84G 2 0.512432 0.089860 0.236165 10.50000 -1.50000 H84H 2 0.420171 0.088857 0.201912 10.50000 -1.50000 H84I 2 0.477541 0.151213 0.213388 10.50000 -1.50000 AFIX 0 C85C 1 0.556813 0.024377 0.171698 10.50000 0.13391 0.13087 = 0.22875 0.04044 0.03593 -0.03409 AFIX 33 H85G 2 0.587362 0.010841 0.199289 10.50000 -1.50000 H85H 2 0.596504 0.017362 0.150862 10.50000 -1.50000 H85I 2 0.499148 0.001368 0.163076 10.50000 -1.50000 AFIX 0 PART 2 C81D 1 0.692355 0.131579 0.167071 10.50000 0.06410 0.11134 = 0.09570 0.00531 0.03000 -0.00986 O14D 4 0.678674 0.148340 0.127405 10.50000 0.06373 0.16704 = 0.07761 0.01757 0.01250 -0.03451 O15D 4 0.631372 0.108655 0.185407 10.50000 0.06596 0.11364 = 0.12533 0.03751 0.03938 -0.01196 C82D 1 0.536633 0.087322 0.163683 10.50000 0.08119 0.13593 = 0.16752 0.01932 0.04108 -0.03773 C83D 1 0.509606 0.053216 0.200844 10.50000 0.14072 0.18028 = 0.23881 0.06477 0.06866 -0.03628 AFIX 33 H83L 2 0.554790 0.022064 0.209930 10.50000 -1.50000 H83M 2 0.449197 0.033715 0.191992 10.50000 -1.50000 H83N 2 0.507595 0.082119 0.224310 10.50000 -1.50000 AFIX 0 C84D 1 0.473459 0.140479 0.150607 10.50000 0.09039 0.16370 = 0.21578 0.02735 0.01871 0.00730 AFIX 33 H84L 2 0.492838 0.160960 0.126884 10.50000 -1.50000 H84M 2 0.476641 0.169500 0.174446 10.50000 -1.50000 H84N 2 0.410449 0.125011 0.142119 10.50000 -1.50000 AFIX 0 C85D 1 0.549878 0.044676 0.126987 10.50000 0.15656 0.18480 = 0.25508 -0.03740 0.05561 -0.09932 AFIX 33 H85L 2 0.590700 0.011825 0.137684 10.50000 -1.50000 H85M 2 0.576890 0.067719 0.106420 10.50000 -1.50000 H85N 2 0.490514 0.027208 0.113388 10.50000 -1.50000 hklf 4 END ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+10.8046P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20282 _refine_ls_number_parameters 2744 _refine_ls_number_restraints 2375 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0527 _refine_ls_wR_factor_ref 0.1482 _refine_ls_wR_factor_gt 0.1249 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1A I 0.21674(19) 0.92291(13) 0.61902(9) 0.1977(13) Uani 0.2291(1) 1 d PDU A 1 I2A I 0.01929(15) 0.89441(9) 0.61646(6) 0.1290(8) Uani 0.2291(1) 1 d PDU A 1 I3A I -0.17595(18) 0.86986(11) 0.62257(7) 0.1501(10) Uani 0.2291(1) 1 d PDU A 1 I1B I 0.1771(2) 0.93235(9) 0.60738(7) 0.1376(10) Uani 0.2291(1) 1 d PDU A 2 I2B I -0.00248(17) 0.88311(10) 0.62406(7) 0.1227(8) Uani 0.2291(1) 1 d PDU A 2 I3B I -0.1946(2) 0.84321(12) 0.62913(7) 0.1401(10) Uani 0.2291(1) 1 d PDU A 2 I1C I 0.1345(2) 0.92333(14) 0.60866(10) 0.1582(12) Uani 0.2291(1) 1 d PDU A 3 I2C I -0.04846(18) 0.87848(11) 0.62217(8) 0.1236(9) Uani 0.2291(1) 1 d PDU A 3 I3C I -0.2280(2) 0.82181(13) 0.63080(9) 0.1449(10) Uani 0.2291(1) 1 d PDU A 3 I1D I 0.1008(2) 0.92109(13) 0.60088(9) 0.1472(11) Uani 0.2291(1) 1 d PDU A 4 I2D I -0.07293(19) 0.86946(12) 0.62115(8) 0.1294(9) Uani 0.2291(1) 1 d PDU A 4 I3D I -0.2480(2) 0.81686(17) 0.63900(10) 0.1727(14) Uani 0.2291(1) 1 d PDU A 4 I1E I 0.0562(4) 0.8924(3) 0.6255(2) 0.149(2) Uani 0.0837(6) 1 d PDU A 5 I2E I -0.1400(3) 0.8669(3) 0.6293(2) 0.1282(19) Uani 0.0837(6) 1 d PDU A 5 I3E I -0.3166(4) 0.7998(4) 0.6286(3) 0.214(3) Uani 0.0837(6) 1 d PDU A 5 I4A I -0.2063(2) 0.83438(16) 0.10144(9) 0.1774(13) Uani 0.1896(1) 1 d PDU B 1 I5A I -0.00277(16) 0.85844(13) 0.12550(7) 0.1192(10) Uani 0.1896(1) 1 d PDU B 1 I6A I 0.2011(3) 0.84352(18) 0.13635(12) 0.212(2) Uani 0.1896(1) 1 d PDU B 1 I4B I -0.1681(3) 0.8527(2) 0.10885(14) 0.255(2) Uani 0.1896(1) 1 d PDU B 2 I5B I 0.0371(2) 0.83727(14) 0.12650(8) 0.1422(13) Uani 0.1896(1) 1 d PDU B 2 I6B I 0.2369(3) 0.8069(2) 0.14438(17) 0.256(3) Uani 0.1896(1) 1 d PDU B 2 I4C I -0.0345(3) 0.8672(2) 0.12042(14) 0.200(2) Uani 0.1896(1) 1 d PDU B 3 I5C I 0.15497(19) 0.81711(12) 0.13818(7) 0.1176(10) Uani 0.1896(1) 1 d PDU B 3 I6C I 0.33851(19) 0.75733(14) 0.15889(12) 0.1674(14) Uani 0.1896(1) 1 d PDU B 3 I4D I 0.0121(2) 0.87791(15) 0.12699(12) 0.1340(13) Uani 0.1896(1) 1 d PDU B 4 I5D I 0.1933(2) 0.81548(15) 0.13919(10) 0.0918(10) Uani 0.1896(1) 1 d PDU B 4 I6D I 0.36774(18) 0.74542(13) 0.15827(10) 0.1119(9) Uani 0.1896(1) 1 d PDU B 4 I4E I -0.0042(2) 0.83792(17) 0.11970(9) 0.1262(13) Uani 0.1896(1) 1 d PDU B 5 I5E I 0.1963(2) 0.81238(17) 0.14494(11) 0.0866(10) Uani 0.1896(1) 1 d PDU B 5 I6E I 0.3855(3) 0.7602(3) 0.15659(19) 0.237(3) Uani 0.1896(1) 1 d PDU B 5 I4F I -0.0910(4) 0.8357(6) 0.1155(4) 0.177(5) Uani 0.0520(5) 1 d PDU B 6 I5F I 0.1130(3) 0.8562(5) 0.1261(3) 0.129(3) Uani 0.0520(5) 1 d PDU B 6 I6F I 0.3129(5) 0.8799(11) 0.1247(5) 0.348(12) Uani 0.0520(5) 1 d PD B 6 N1A N 0.11648(18) 0.73478(13) 0.38477(9) 0.0563(9) Uani 1 1 d U C 6 H1A H 0.1561 0.7248 0.4083 0.084 Uiso 1 1 calc R C 6 H1B H 0.1295 0.7732 0.3775 0.084 Uiso 1 1 calc R C 6 H1C H 0.1220 0.7082 0.3633 0.084 Uiso 1 1 calc R C 6 C86A C 0.0200(2) 0.73148(17) 0.39332(11) 0.0573(11) Uani 1 1 d U C 6 H86A H 0.0075 0.6897 0.4021 0.069 Uiso 1 1 calc R C 6 H86B H 0.0155 0.7597 0.4173 0.069 Uiso 1 1 calc R C 6 C87A C -0.0529(2) 0.74695(19) 0.35658(12) 0.0664(12) Uani 1 1 d U C 6 H87A H -0.0495 0.7185 0.3326 0.080 Uiso 1 1 calc R C 6 H87B H -0.0407 0.7887 0.3476 0.080 Uiso 1 1 calc R C 6 C88A C -0.1484(3) 0.7436(2) 0.36677(15) 0.0943(16) Uani 1 1 d U C 6 H88A H -0.1510 0.7721 0.3908 0.113 Uiso 1 1 calc R C 6 H88B H -0.1594 0.7020 0.3762 0.113 Uiso 1 1 calc R C 6 C89A C -0.2262(3) 0.7583(3) 0.33089(19) 0.136(2) Uani 1 1 d U C 6 H89A H -0.2848 0.7547 0.3407 0.204 Uiso 1 1 calc R C 6 H89B H -0.2259 0.7296 0.3071 0.204 Uiso 1 1 calc R C 6 H89C H -0.2177 0.8000 0.3218 0.204 Uiso 1 1 calc R C 6 N1B N 0.8742(2) 0.26645(14) 0.11340(10) 0.0807(11) Uani 1 1 d U D 6 H1D H 0.8362 0.2984 0.1138 0.121 Uiso 1 1 calc R D 6 H1E H 0.8643 0.2394 0.1331 0.121 Uiso 1 1 calc R D 6 H1F H 0.8630 0.2478 0.0875 0.121 Uiso 1 1 calc R D 6 C86B C 0.9721(3) 0.2893(2) 0.12302(14) 0.0895(16) Uani 1 1 d U D 6 H86C H 0.9808 0.3197 0.1018 0.107 Uiso 1 1 calc R D 6 H86D H 0.9822 0.3107 0.1509 0.107 Uiso 1 1 calc R D 6 C87B C 1.0440(3) 0.2428(2) 0.12363(15) 0.0921(16) Uani 1 1 d U D 6 H87C H 1.0352 0.2215 0.0957 0.110 Uiso 1 1 calc R D 6 H87D H 1.0362 0.2122 0.1449 0.110 Uiso 1 1 calc R D 6 C88B C 1.1408(3) 0.2690(2) 0.13373(16) 0.1053(18) Uani 1 1 d U D 6 H88C H 1.1500 0.2972 0.1113 0.126 Uiso 1 1 calc R D 6 H88D H 1.1479 0.2931 0.1605 0.126 Uiso 1 1 calc R D 6 C89B C 1.2146(4) 0.2218(3) 0.1377(2) 0.147(3) Uani 1 1 d U D 6 H89D H 1.2749 0.2422 0.1441 0.220 Uiso 1 1 calc R D 6 H89E H 1.2093 0.1983 0.1112 0.220 Uiso 1 1 calc R D 6 H89F H 1.2076 0.1944 0.1605 0.220 Uiso 1 1 calc R D 6 C1A C 0.0453(2) 0.72624(16) 0.25492(10) 0.0477(10) Uani 1 1 d . . . C2A C -0.0400(2) 0.71883(18) 0.22776(12) 0.0627(12) Uani 1 1 d . E . H2A H -0.0609 0.7515 0.2101 0.075 Uiso 1 1 calc R . . C3A C -0.0964(2) 0.66567(19) 0.22527(11) 0.0595(12) Uani 1 1 d D . . C4A C -0.0624(2) 0.61707(18) 0.25185(11) 0.0561(11) Uani 1 1 d . E . H4A H -0.0987 0.5810 0.2513 0.067 Uiso 1 1 calc R . . C5A C 0.0231(2) 0.62078(16) 0.27890(10) 0.0462(10) Uani 1 1 d . . . C6A C 0.0775(2) 0.67445(17) 0.27919(10) 0.0457(10) Uani 1 1 d . E . C7A C 0.0564(2) 0.56645(16) 0.30675(10) 0.0523(11) Uani 1 1 d . E . H7A1 H 0.1241 0.5662 0.3113 0.063 Uiso 1 1 calc R . . H7A2 H 0.0334 0.5282 0.2913 0.063 Uiso 1 1 calc R . . C8A C 0.0257(2) 0.56701(15) 0.35066(11) 0.0462(10) Uani 1 1 d . . . C9A C -0.0690(2) 0.56105(16) 0.35269(12) 0.0558(11) Uani 1 1 d . E . H9A H -0.1114 0.5582 0.3269 0.067 Uiso 1 1 calc R . . C10A C -0.1035(2) 0.55911(17) 0.39094(12) 0.0544(11) Uani 1 1 d . . . C11A C -0.0373(2) 0.56425(16) 0.42824(11) 0.0517(11) Uani 1 1 d . E . H11A H -0.0578 0.5638 0.4545 0.062 Uiso 1 1 calc R . . C12A C 0.0577(2) 0.57003(14) 0.42860(10) 0.0415(10) Uani 1 1 d . . . C13A C 0.0883(2) 0.57107(15) 0.38939(11) 0.0422(10) Uani 1 1 d . E . C14A C 0.1251(2) 0.57171(15) 0.47095(10) 0.0489(11) Uani 1 1 d . E . H14A H 0.1883 0.5759 0.4653 0.059 Uiso 1 1 calc R . . H14B H 0.1202 0.5325 0.4850 0.059 Uiso 1 1 calc R . . C15A C 0.1077(2) 0.62431(15) 0.50101(10) 0.0429(10) Uani 1 1 d . . . C16A C 0.0514(2) 0.61563(16) 0.53149(11) 0.0549(11) Uani 1 1 d . E . H16A H 0.0260 0.5762 0.5339 0.066 Uiso 1 1 calc R . . C17A C 0.0308(2) 0.66396(16) 0.55887(11) 0.0530(11) Uani 1 1 d . . . C18A C 0.0686(2) 0.72188(16) 0.55371(11) 0.0508(11) Uani 1 1 d . E . H18A H 0.0552 0.7548 0.5711 0.061 Uiso 1 1 calc R . . C19A C 0.1256(2) 0.73340(15) 0.52373(11) 0.0457(10) Uani 1 1 d . . . C20A C 0.1446(2) 0.68346(16) 0.49790(10) 0.0429(10) Uani 1 1 d . E . C21A C 0.1606(2) 0.79881(15) 0.51803(11) 0.0510(11) Uani 1 1 d . E . H21A H 0.2204 0.7966 0.5087 0.061 Uiso 1 1 calc R . . H21B H 0.1705 0.8208 0.5457 0.061 Uiso 1 1 calc R . . C22A C 0.0949(2) 0.83590(15) 0.48589(11) 0.0461(10) Uani 1 1 d . . . C23A C 0.0012(2) 0.83996(16) 0.48854(11) 0.0513(11) Uani 1 1 d . E . H23A H -0.0209 0.8187 0.5101 0.062 Uiso 1 1 calc R . . C24A C -0.0610(2) 0.87417(17) 0.46063(11) 0.0524(11) Uani 1 1 d . . . C25A C -0.0261(2) 0.90287(17) 0.42777(12) 0.0560(11) Uani 1 1 d . E . H25A H -0.0668 0.9250 0.4079 0.067 Uiso 1 1 calc R . . C26A C 0.0666(2) 0.90012(15) 0.42317(11) 0.0466(10) Uani 1 1 d . . . C27A C 0.1268(2) 0.86808(15) 0.45310(11) 0.0455(10) Uani 1 1 d . E . C28A C 0.1007(3) 0.93552(16) 0.38750(11) 0.0566(11) Uani 1 1 d . E . H28A H 0.0850 0.9789 0.3900 0.068 Uiso 1 1 calc R . . H28B H 0.1682 0.9334 0.3916 0.068 Uiso 1 1 calc R . . C29A C 0.0600(2) 0.91122(15) 0.34239(11) 0.0472(10) Uani 1 1 d . . . C30A C -0.0226(2) 0.93567(16) 0.32072(12) 0.0535(11) Uani 1 1 d . E . H30A H -0.0496 0.9676 0.3343 0.064 Uiso 1 1 calc R . . C31A C -0.0667(2) 0.91553(17) 0.28042(12) 0.0550(11) Uani 1 1 d . . . C32A C -0.0250(2) 0.86752(17) 0.26107(12) 0.0568(11) Uani 1 1 d . E . H32A H -0.0533 0.8527 0.2339 0.068 Uiso 1 1 calc R . . C33A C 0.0579(2) 0.84062(15) 0.28076(11) 0.0475(10) Uani 1 1 d . . . C34A C 0.0998(2) 0.86454(16) 0.32041(11) 0.0481(10) Uani 1 1 d . E . C35A C 0.0985(2) 0.78799(16) 0.25731(12) 0.0583(11) Uani 1 1 d . E . H35A H 0.1008 0.8006 0.2282 0.070 Uiso 1 1 calc R . . H35B H 0.1623 0.7818 0.2716 0.070 Uiso 1 1 calc R . . C36A C -0.19225(19) 0.65695(12) 0.19637(9) 0.069(2) Uani 0.625(4) 1 d PDU E 1 C37A C -0.1740(4) 0.6536(3) 0.15000(11) 0.111(3) Uani 0.625(4) 1 d PDU E 1 H37A H -0.1337 0.6196 0.1468 0.166 Uiso 0.625(4) 1 calc PR E 1 H37B H -0.1448 0.6918 0.1437 0.166 Uiso 0.625(4) 1 calc PR E 1 H37C H -0.2322 0.6473 0.1305 0.166 Uiso 0.625(4) 1 calc PR E 1 C38A C -0.2466(3) 0.59783(18) 0.20416(19) 0.107(3) Uani 0.625(4) 1 d PDU E 1 H38A H -0.2579 0.5988 0.2332 0.160 Uiso 0.625(4) 1 calc PR E 1 H38B H -0.2108 0.5620 0.1996 0.160 Uiso 0.625(4) 1 calc PR E 1 H38C H -0.3051 0.5957 0.1846 0.160 Uiso 0.625(4) 1 calc PR E 1 C39A C -0.2525(3) 0.71346(19) 0.2016(2) 0.112(3) Uani 0.625(4) 1 d PDU E 1 H39A H -0.2630 0.7166 0.2307 0.168 Uiso 0.625(4) 1 calc PR E 1 H39B H -0.3112 0.7087 0.1824 0.168 Uiso 0.625(4) 1 calc PR E 1 H39C H -0.2208 0.7505 0.1950 0.168 Uiso 0.625(4) 1 calc PR E 1 C36B C -0.1844(2) 0.66429(13) 0.19049(10) 0.078(4) Uani 0.375(4) 1 d PDU E 2 C37B C -0.1871(6) 0.6050(2) 0.16217(19) 0.093(4) Uani 0.375(4) 1 d PDU E 2 H37D H -0.1347 0.6055 0.1475 0.140 Uiso 0.375(4) 1 calc PR E 2 H37E H -0.2440 0.6033 0.1414 0.140 Uiso 0.375(4) 1 calc PR E 2 H37F H -0.1844 0.5692 0.1799 0.140 Uiso 0.375(4) 1 calc PR E 2 C38B C -0.2654(4) 0.6607(4) 0.2156(2) 0.112(5) Uani 0.375(4) 1 d PDU E 2 H38D H -0.2608 0.6955 0.2356 0.169 Uiso 0.375(4) 1 calc PR E 2 H38E H -0.2623 0.6227 0.2310 0.169 Uiso 0.375(4) 1 calc PR E 2 H38F H -0.3236 0.6619 0.1959 0.169 Uiso 0.375(4) 1 calc PR E 2 C39B C -0.1990(7) 0.7202(2) 0.1610(2) 0.117(5) Uani 0.375(4) 1 d PDU E 2 H39D H -0.1474 0.7242 0.1460 0.176 Uiso 0.375(4) 1 calc PR E 2 H39E H -0.2028 0.7574 0.1780 0.176 Uiso 0.375(4) 1 calc PR E 2 H39F H -0.2559 0.7142 0.1406 0.176 Uiso 0.375(4) 1 calc PR E 2 O1A O 0.16316(15) 0.67667(11) 0.30742(7) 0.0537(7) Uani 1 1 d . . . C40A C 0.2465(2) 0.68434(17) 0.29019(13) 0.0647(13) Uani 1 1 d . E . H40A H 0.2894 0.7117 0.3095 0.078 Uiso 1 1 calc R . . H40B H 0.2315 0.7046 0.2628 0.078 Uiso 1 1 calc R . . C41A C 0.2949(2) 0.62448(19) 0.28352(11) 0.0592(12) Uani 1 1 d . . . O2A O 0.26065(17) 0.57339(12) 0.28165(9) 0.0702(9) Uani 1 1 d . E . O3A O 0.38084(17) 0.63919(12) 0.27780(9) 0.0763(9) Uani 1 1 d . E . C42A C 0.4454(3) 0.5928(2) 0.26588(15) 0.0813(15) Uani 1 1 d . . . C43A C 0.4058(3) 0.5638(3) 0.22271(16) 0.119(2) Uani 1 1 d . E . H43A H 0.3510 0.5394 0.2248 0.178 Uiso 1 1 calc R . . H43B H 0.4514 0.5375 0.2134 0.178 Uiso 1 1 calc R . . H43C H 0.3896 0.5958 0.2023 0.178 Uiso 1 1 calc R . . C44A C 0.4638(3) 0.5443(2) 0.30082(16) 0.1012(18) Uani 1 1 d . E . H44A H 0.4892 0.5645 0.3279 0.152 Uiso 1 1 calc R . . H44B H 0.5075 0.5147 0.2934 0.152 Uiso 1 1 calc R . . H44C H 0.4063 0.5231 0.3031 0.152 Uiso 1 1 calc R . . C45A C 0.5320(3) 0.6313(3) 0.2650(2) 0.127(2) Uani 1 1 d . E . H45A H 0.5551 0.6488 0.2932 0.191 Uiso 1 1 calc R . . H45B H 0.5177 0.6642 0.2451 0.191 Uiso 1 1 calc R . . H45C H 0.5788 0.6055 0.2561 0.191 Uiso 1 1 calc R . . C46A C -0.2066(2) 0.54804(9) 0.39187(6) 0.0762(14) Uani 1 1 d DU E . C47A C -0.2282(6) 0.47933(15) 0.3801(2) 0.140(5) Uani 0.50 1 d PDU E 1 H47A H -0.1880 0.4541 0.3998 0.210 Uiso 0.50 1 calc PR E 1 H47B H -0.2179 0.4708 0.3513 0.210 Uiso 0.50 1 calc PR E 1 H47C H -0.2921 0.4699 0.3817 0.210 Uiso 0.50 1 calc PR E 1 C48A C -0.2687(4) 0.5872(2) 0.35923(16) 0.106(4) Uani 0.50 1 d PDU E 1 H48A H -0.2568 0.6305 0.3666 0.159 Uiso 0.50 1 calc PR E 1 H48B H -0.3331 0.5771 0.3596 0.159 Uiso 0.50 1 calc PR E 1 H48C H -0.2553 0.5786 0.3310 0.159 Uiso 0.50 1 calc PR E 1 C49A C -0.2308(4) 0.5615(3) 0.43636(11) 0.119(4) Uani 0.50 1 d PDU E 1 H49A H -0.2194 0.6048 0.4439 0.178 Uiso 0.50 1 calc PR E 1 H49B H -0.1926 0.5368 0.4572 0.178 Uiso 0.50 1 calc PR E 1 H49C H -0.2954 0.5512 0.4359 0.178 Uiso 0.50 1 calc PR E 1 C47B C -0.2390(5) 0.5950(2) 0.42299(16) 0.130(5) Uani 0.50 1 d PDU E 2 H47D H -0.2013 0.5918 0.4510 0.195 Uiso 0.50 1 calc PR E 2 H47E H -0.3032 0.5864 0.4247 0.195 Uiso 0.50 1 calc PR E 2 H47F H -0.2329 0.6363 0.4128 0.195 Uiso 0.50 1 calc PR E 2 C48B C -0.2686(4) 0.5529(3) 0.34781(13) 0.123(4) Uani 0.50 1 d PDU E 2 H48D H -0.3327 0.5457 0.3504 0.185 Uiso 0.50 1 calc PR E 2 H48E H -0.2508 0.5224 0.3283 0.185 Uiso 0.50 1 calc PR E 2 H48F H -0.2615 0.5937 0.3370 0.185 Uiso 0.50 1 calc PR E 2 C49B C -0.2193(6) 0.48277(17) 0.4084(2) 0.119(4) Uani 0.50 1 d PDU E 2 H49D H -0.1823 0.4794 0.4365 0.178 Uiso 0.50 1 calc PR E 2 H49E H -0.1998 0.4525 0.3891 0.178 Uiso 0.50 1 calc PR E 2 H49F H -0.2840 0.4754 0.4098 0.178 Uiso 0.50 1 calc PR E 2 O4A O 0.18348(15) 0.57841(10) 0.38948(7) 0.0508(7) Uani 1 1 d . . . C50A C 0.2290(2) 0.52379(19) 0.37859(12) 0.0672(13) Uani 1 1 d . E . H50A H 0.2467 0.5285 0.3506 0.081 Uiso 1 1 calc R . . H50B H 0.1857 0.4886 0.3765 0.081 Uiso 1 1 calc R . . C51A C 0.3132(2) 0.51091(18) 0.41063(12) 0.0619(12) Uani 1 1 d DU . . O5A O 0.3391(4) 0.5335(3) 0.44618(13) 0.093(2) Uani 0.50 1 d PDU E 1 O6A O 0.3576(3) 0.46286(19) 0.39703(15) 0.082(2) Uani 0.50 1 d PDU E 1 C52A C 0.4368(3) 0.4319(2) 0.42404(15) 0.094(3) Uani 0.50 1 d PDU E 1 C53A C 0.5139(5) 0.4806(3) 0.4331(3) 0.122(4) Uani 0.50 1 d PDU E 1 H53A H 0.5238 0.4980 0.4065 0.183 Uiso 0.50 1 calc PR E 1 H53B H 0.5704 0.4619 0.4470 0.183 Uiso 0.50 1 calc PR E 1 H53C H 0.4968 0.5129 0.4515 0.183 Uiso 0.50 1 calc PR E 1 C54A C 0.4575(7) 0.3817(4) 0.3933(3) 0.169(5) Uani 0.50 1 d PDU E 1 H54A H 0.4677 0.4000 0.3671 0.254 Uiso 0.50 1 calc PR E 1 H54B H 0.4056 0.3527 0.3872 0.254 Uiso 0.50 1 calc PR E 1 H54C H 0.5124 0.3602 0.4060 0.254 Uiso 0.50 1 calc PR E 1 C55A C 0.4126(7) 0.4057(4) 0.4645(2) 0.138(5) Uani 0.50 1 d PDU E 1 H55A H 0.3640 0.3746 0.4571 0.207 Uiso 0.50 1 calc PR E 1 H55B H 0.3915 0.4385 0.4814 0.207 Uiso 0.50 1 calc PR E 1 H55C H 0.4668 0.3874 0.4808 0.207 Uiso 0.50 1 calc PR E 1 O5B O 0.3511(4) 0.5515(2) 0.43485(18) 0.079(2) Uani 0.50 1 d PDU E 2 O6B O 0.3365(3) 0.45228(17) 0.40452(17) 0.0706(18) Uani 0.50 1 d PDU E 2 C52B C 0.4225(3) 0.4273(2) 0.43058(16) 0.091(3) Uani 0.50 1 d PDU E 2 C53B C 0.5102(5) 0.4566(4) 0.4200(3) 0.105(4) Uani 0.50 1 d PDU E 2 H53D H 0.5121 0.5003 0.4273 0.157 Uiso 0.50 1 calc PR E 2 H53E H 0.5107 0.4510 0.3898 0.157 Uiso 0.50 1 calc PR E 2 H53F H 0.5637 0.4373 0.4362 0.157 Uiso 0.50 1 calc PR E 2 C54B C 0.4140(6) 0.3595(3) 0.4172(3) 0.105(4) Uani 0.50 1 d PDU E 2 H54D H 0.3550 0.3430 0.4219 0.157 Uiso 0.50 1 calc PR E 2 H54E H 0.4637 0.3373 0.4340 0.157 Uiso 0.50 1 calc PR E 2 H51F H 0.4178 0.3551 0.3873 0.157 Uiso 0.50 1 calc PR E 2 C55B C 0.4154(7) 0.4362(4) 0.47738(19) 0.104(4) Uani 0.50 1 d PDU E 2 H55D H 0.3575 0.4183 0.4823 0.157 Uiso 0.50 1 calc PR E 2 H55E H 0.4178 0.4798 0.4848 0.157 Uiso 0.50 1 calc PR E 2 H55F H 0.4665 0.4161 0.4948 0.157 Uiso 0.50 1 calc PR E 2 C56A C -0.03261(17) 0.65247(8) 0.59173(8) 0.0748(13) Uani 1 1 d DU E . C57A C 0.0077(4) 0.6870(2) 0.63358(13) 0.089(3) Uani 0.50 1 d PDU E 1 H57A H 0.0177 0.7300 0.6280 0.133 Uiso 0.50 1 calc PR E 1 H57B H 0.0661 0.6691 0.6459 0.133 Uiso 0.50 1 calc PR E 1 H57C H -0.0352 0.6837 0.6533 0.133 Uiso 0.50 1 calc PR E 1 C58A C -0.1229(3) 0.6836(2) 0.5718(2) 0.115(4) Uani 0.50 1 d PDU E 1 H58A H -0.1093 0.7255 0.5648 0.173 Uiso 0.50 1 calc PR E 1 H58B H -0.1651 0.6839 0.5920 0.173 Uiso 0.50 1 calc PR E 1 H58C H -0.1511 0.6608 0.5462 0.173 Uiso 0.50 1 calc PR E 1 C59A C -0.0545(5) 0.58545(15) 0.6007(2) 0.145(4) Uani 0.50 1 d PDU E 1 H59A H -0.0755 0.5630 0.5739 0.218 Uiso 0.50 1 calc PR E 1 H59B H -0.1025 0.5841 0.6180 0.218 Uiso 0.50 1 calc PR E 1 H59C H 0.0008 0.5667 0.6158 0.218 Uiso 0.50 1 calc PR E 1 C57B C -0.0427(5) 0.70805(19) 0.62108(18) 0.118(4) Uani 0.50 1 d PDU E 2 H57D H 0.0175 0.7203 0.6371 0.177 Uiso 0.50 1 calc PR E 2 H57E H -0.0835 0.6970 0.6406 0.177 Uiso 0.50 1 calc PR E 2 H57F H -0.0686 0.7420 0.6040 0.177 Uiso 0.50 1 calc PR E 2 C58B C -0.1295(3) 0.6297(3) 0.5699(2) 0.115(4) Uani 0.50 1 d PDU E 2 H58D H -0.1238 0.5967 0.5495 0.173 Uiso 0.50 1 calc PR E 2 H58E H -0.1625 0.6634 0.5552 0.173 Uiso 0.50 1 calc PR E 2 H58F H -0.1633 0.6145 0.5912 0.173 Uiso 0.50 1 calc PR E 2 C59B C 0.0103(4) 0.60013(19) 0.62034(18) 0.081(3) Uani 0.50 1 d PDU E 2 H59D H 0.0722 0.6125 0.6343 0.122 Uiso 0.50 1 calc PR E 2 H59E H 0.0131 0.5632 0.6030 0.122 Uiso 0.50 1 calc PR E 2 H59F H -0.0275 0.5920 0.6417 0.122 Uiso 0.50 1 calc PR E 2 O7A O 0.20053(14) 0.69434(10) 0.46682(7) 0.0499(7) Uani 1 1 d . . . C60A C 0.2985(2) 0.68774(17) 0.48135(11) 0.0531(11) Uani 1 1 d . E . H60A H 0.3118 0.6449 0.4887 0.064 Uiso 1 1 calc R . . H60B H 0.3191 0.7139 0.5068 0.064 Uiso 1 1 calc R . . C61A C 0.3485(2) 0.70627(17) 0.44651(12) 0.0571(12) Uani 1 1 d . . . O8A O 0.31061(16) 0.72289(14) 0.41165(8) 0.0750(9) Uani 1 1 d . E . O9A O 0.44000(16) 0.70228(11) 0.45929(8) 0.0627(8) Uani 1 1 d . E . C62A C 0.5072(3) 0.7202(2) 0.43103(13) 0.0743(14) Uani 1 1 d . . . C63A C 0.4947(3) 0.6754(3) 0.39283(16) 0.121(2) Uani 1 1 d . E . H63A H 0.5032 0.6337 0.4027 0.181 Uiso 1 1 calc R . . H63B H 0.5399 0.6851 0.3751 0.181 Uiso 1 1 calc R . . H63C H 0.4330 0.6790 0.3764 0.181 Uiso 1 1 calc R . . C64A C 0.5999(3) 0.7114(3) 0.45983(16) 0.1089(19) Uani 1 1 d . E . H64A H 0.6061 0.6684 0.4671 0.163 Uiso 1 1 calc R . . H64B H 0.6033 0.7365 0.4856 0.163 Uiso 1 1 calc R . . H64C H 0.6493 0.7236 0.4451 0.163 Uiso 1 1 calc R . . C65A C 0.4952(3) 0.7869(2) 0.41892(17) 0.1123(19) Uani 1 1 d . E . H65A H 0.4358 0.7914 0.4005 0.168 Uiso 1 1 calc R . . H65B H 0.5442 0.7995 0.4040 0.168 Uiso 1 1 calc R . . H65C H 0.4978 0.8125 0.4445 0.168 Uiso 1 1 calc R . . C66A C -0.1613(2) 0.88389(11) 0.46823(8) 0.0694(13) Uani 1 1 d D E . C67A C -0.1572(3) 0.94080(16) 0.49847(12) 0.1033(17) Uani 1 1 d D . . H67A H -0.1336 0.9761 0.4854 0.155 Uiso 1 1 calc R E . H67B H -0.1166 0.9329 0.5251 0.155 Uiso 1 1 calc R . . H67C H -0.2187 0.9492 0.5039 0.155 Uiso 1 1 calc R . . C68A C -0.2290(3) 0.8956(2) 0.42653(12) 0.124(2) Uani 1 1 d D . . H68A H -0.2066 0.9303 0.4125 0.185 Uiso 1 1 calc R E . H68B H -0.2895 0.9045 0.4330 0.185 Uiso 1 1 calc R . . H68C H -0.2334 0.8593 0.4079 0.185 Uiso 1 1 calc R . . C69A C -0.1980(3) 0.82828(17) 0.48993(13) 0.1017(18) Uani 1 1 d D . . H69A H -0.2009 0.7921 0.4713 0.152 Uiso 1 1 calc R E . H69B H -0.2593 0.8368 0.4956 0.152 Uiso 1 1 calc R . . H69C H -0.1569 0.8210 0.5166 0.152 Uiso 1 1 calc R . . O10A O 0.22264(15) 0.86628(10) 0.45100(7) 0.0536(7) Uani 1 1 d . . . C70A C 0.2755(3) 0.91149(18) 0.47862(14) 0.0729(14) Uani 1 1 d . E . H70A H 0.2382 0.9273 0.4989 0.087 Uiso 1 1 calc R . . H70B H 0.2909 0.9460 0.4618 0.087 Uiso 1 1 calc R . . C71A C 0.3637(3) 0.88551(19) 0.50288(13) 0.0670(13) Uani 1 1 d . . . O11A O 0.38460(19) 0.83304(14) 0.50208(11) 0.0980(12) Uani 1 1 d . E . O12A O 0.41095(19) 0.93161(14) 0.52599(9) 0.0888(10) Uani 1 1 d . E . C72A C 0.4984(2) 0.92271(12) 0.55704(10) 0.109(2) Uani 0.839(5) 1 d PDU E 1 C73A C 0.5223(4) 0.98935(16) 0.57372(18) 0.156(3) Uani 0.839(5) 1 d PDU E 1 H73A H 0.4755 1.0036 0.5894 0.234 Uiso 0.839(5) 1 calc PR E 1 H73B H 0.5244 1.0158 0.5499 0.234 Uiso 0.839(5) 1 calc PR E 1 H73C H 0.5821 0.9905 0.5924 0.234 Uiso 0.839(5) 1 calc PR E 1 C74A C 0.5738(3) 0.8957(3) 0.53464(16) 0.138(3) Uani 0.839(5) 1 d PDU E 1 H74A H 0.5844 0.9225 0.5120 0.207 Uiso 0.839(5) 1 calc PR E 1 H74B H 0.5540 0.8552 0.5226 0.207 Uiso 0.839(5) 1 calc PR E 1 H74C H 0.6306 0.8924 0.5551 0.207 Uiso 0.839(5) 1 calc PR E 1 C75A C 0.4740(4) 0.8810(2) 0.59197(14) 0.150(3) Uani 0.839(5) 1 d PDU E 1 H75A H 0.4244 0.8990 0.6042 0.225 Uiso 0.839(5) 1 calc PR E 1 H75B H 0.5279 0.8770 0.6141 0.225 Uiso 0.839(5) 1 calc PR E 1 H75C H 0.4544 0.8406 0.5796 0.225 Uiso 0.839(5) 1 calc PR E 1 C72B C 0.4993(3) 0.90697(14) 0.55584(12) 0.116(6) Uani 0.161(5) 1 d PDU E 2 C73B C 0.5170(10) 0.9549(3) 0.5929(2) 0.145(8) Uani 0.161(5) 1 d PDU E 2 H73D H 0.4604 0.9608 0.6041 0.218 Uiso 0.161(5) 1 calc PR E 2 H73E H 0.5371 0.9936 0.5828 0.218 Uiso 0.161(5) 1 calc PR E 2 H73F H 0.5646 0.9403 0.6153 0.218 Uiso 0.161(5) 1 calc PR E 2 C74B C 0.5687(5) 0.9138(5) 0.5252(2) 0.120(9) Uani 0.161(5) 1 d PDU E 2 H74D H 0.5686 0.8762 0.5083 0.180 Uiso 0.161(5) 1 calc PR E 2 H74E H 0.6301 0.9218 0.5415 0.180 Uiso 0.161(5) 1 calc PR E 2 H74F H 0.5511 0.9479 0.5066 0.180 Uiso 0.161(5) 1 calc PR E 2 C75B C 0.4929(11) 0.8407(2) 0.5713(3) 0.145(10) Uani 0.161(5) 1 d PDU E 2 H75D H 0.4482 0.8386 0.5903 0.218 Uiso 0.161(5) 1 calc PR E 2 H75E H 0.5530 0.8289 0.5864 0.218 Uiso 0.161(5) 1 calc PR E 2 H75F H 0.4736 0.8129 0.5470 0.218 Uiso 0.161(5) 1 calc PR E 2 C76A C -0.15553(17) 0.94588(9) 0.25740(7) 0.0694(13) Uani 1 1 d DU E . C77A C -0.1351(4) 1.01510(15) 0.2575(2) 0.089(3) Uani 0.50 1 d PDU E 1 H77A H -0.0855 1.0228 0.2418 0.134 Uiso 0.50 1 calc PR E 1 H77B H -0.1168 1.0305 0.2866 0.134 Uiso 0.50 1 calc PR E 1 H77C H -0.1901 1.0359 0.2441 0.134 Uiso 0.50 1 calc PR E 1 C78A C -0.2336(3) 0.9351(3) 0.28208(16) 0.113(4) Uani 0.50 1 d PDU E 1 H78A H -0.2135 0.9484 0.3116 0.170 Uiso 0.50 1 calc PR E 1 H78B H -0.2501 0.8916 0.2807 0.170 Uiso 0.50 1 calc PR E 1 H78C H -0.2868 0.9584 0.2697 0.170 Uiso 0.50 1 calc PR E 1 C79A C -0.1840(6) 0.9225(3) 0.21157(11) 0.141(4) Uani 0.50 1 d PDU E 1 H79A H -0.1338 0.9300 0.1961 0.212 Uiso 0.50 1 calc PR E 1 H79B H -0.2383 0.9440 0.1982 0.212 Uiso 0.50 1 calc PR E 1 H79C H -0.1978 0.8787 0.2112 0.212 Uiso 0.50 1 calc PR E 1 C77B C -0.1364(4) 0.9737(3) 0.21633(13) 0.120(4) Uani 0.50 1 d PDU E 2 H77D H -0.1080 0.9433 0.2003 0.181 Uiso 0.50 1 calc PR E 2 H77E H -0.0951 1.0092 0.2232 0.181 Uiso 0.50 1 calc PR E 2 H77F H -0.1941 0.9864 0.1994 0.181 Uiso 0.50 1 calc PR E 2 C78B C -0.2294(3) 0.8950(2) 0.2451(2) 0.112(4) Uani 0.50 1 d PDU E 2 H78D H -0.2420 0.8758 0.2707 0.168 Uiso 0.50 1 calc PR E 2 H78E H -0.2073 0.8643 0.2270 0.168 Uiso 0.50 1 calc PR E 2 H78F H -0.2855 0.9126 0.2300 0.168 Uiso 0.50 1 calc PR E 2 C79B C -0.1958(4) 0.9951(2) 0.28327(19) 0.144(4) Uani 0.50 1 d PDU E 2 H79D H -0.2088 0.9776 0.3093 0.215 Uiso 0.50 1 calc PR E 2 H79E H -0.2525 1.0099 0.2667 0.215 Uiso 0.50 1 calc PR E 2 H79F H -0.1516 1.0291 0.2903 0.215 Uiso 0.50 1 calc PR E 2 O13A O 0.18339(15) 0.83772(10) 0.34112(7) 0.0558(7) Uani 1 1 d U . . C80A C 0.2655(2) 0.87622(19) 0.34729(13) 0.0666(12) Uani 1 1 d U E . H80A H 0.2980 0.8728 0.3767 0.080 Uiso 1 1 calc R . . H80B H 0.2476 0.9192 0.3432 0.080 Uiso 1 1 calc R . . C81A C 0.3310(3) 0.85986(19) 0.31729(13) 0.0701(13) Uani 1 1 d DU . . O14A O 0.3097(5) 0.8323(3) 0.28330(14) 0.106(3) Uani 0.50 1 d PDU E 1 O15A O 0.4123(2) 0.8888(2) 0.32884(14) 0.0803(19) Uani 0.50 1 d PDU E 1 C82A C 0.4843(3) 0.8862(2) 0.30035(14) 0.088(3) Uani 0.50 1 d PDU E 1 C83A C 0.4540(6) 0.9173(4) 0.2580(2) 0.114(4) Uani 0.50 1 d PDU E 1 H83A H 0.4025 0.8941 0.2413 0.171 Uiso 0.50 1 calc PR E 1 H83B H 0.5051 0.9186 0.2425 0.171 Uiso 0.50 1 calc PR E 1 H83C H 0.4349 0.9589 0.2633 0.171 Uiso 0.50 1 calc PR E 1 C84A C 0.5092(5) 0.8190(3) 0.2940(3) 0.105(4) Uani 0.50 1 d PDU E 1 H84A H 0.5365 0.8025 0.3212 0.158 Uiso 0.50 1 calc PR E 1 H84B H 0.5530 0.8165 0.2746 0.158 Uiso 0.50 1 calc PR E 1 H84C H 0.4537 0.7952 0.2821 0.158 Uiso 0.50 1 calc PR E 1 C85A C 0.5618(5) 0.9221(4) 0.3296(3) 0.134(4) Uani 0.50 1 d PDU E 1 H85A H 0.5789 0.9005 0.3560 0.200 Uiso 0.50 1 calc PR E 1 H85B H 0.5407 0.9628 0.3358 0.200 Uiso 0.50 1 calc PR E 1 H85C H 0.6151 0.9258 0.3157 0.200 Uiso 0.50 1 calc PR E 1 O14B O 0.3265(5) 0.8124(2) 0.2961(2) 0.103(2) Uani 0.50 1 d PDU E 2 O15B O 0.3933(3) 0.9055(2) 0.31966(18) 0.080(2) Uani 0.50 1 d PDU E 2 C82B C 0.4749(3) 0.9044(2) 0.29659(16) 0.092(3) Uani 0.50 1 d PDU E 2 C83B C 0.4330(7) 0.8957(5) 0.2494(2) 0.113(4) Uani 0.50 1 d PDU E 2 H83D H 0.3867 0.9266 0.2415 0.169 Uiso 0.50 1 calc PR E 2 H83E H 0.4044 0.8550 0.2444 0.169 Uiso 0.50 1 calc PR E 2 H83F H 0.4812 0.9000 0.2325 0.169 Uiso 0.50 1 calc PR E 2 C84B C 0.5412(5) 0.8527(3) 0.3117(3) 0.124(4) Uani 0.50 1 d PDU E 2 H84D H 0.5582 0.8553 0.3425 0.186 Uiso 0.50 1 calc PR E 2 H84E H 0.5962 0.8569 0.2991 0.186 Uiso 0.50 1 calc PR E 2 H84F H 0.5110 0.8132 0.3031 0.186 Uiso 0.50 1 calc PR E 2 C85B C 0.5220(6) 0.9676(3) 0.3069(3) 0.142(5) Uani 0.50 1 d PDU E 2 H85D H 0.4776 0.9996 0.2985 0.213 Uiso 0.50 1 calc PR E 2 H85E H 0.5729 0.9718 0.2915 0.213 Uiso 0.50 1 calc PR E 2 H85F H 0.5453 0.9717 0.3373 0.213 Uiso 0.50 1 calc PR E 2 C1C C 0.9423(2) 0.09410(16) 0.08281(11) 0.0523(11) Uani 1 1 d . . . C2C C 1.0262(2) 0.06896(17) 0.07607(12) 0.0607(12) Uani 1 1 d . . . H2C H 1.0543 0.0398 0.0952 0.073 Uiso 1 1 calc R . . C3C C 1.0695(2) 0.08537(17) 0.04224(12) 0.0559(11) Uani 1 1 d . F . C4C C 1.0270(2) 0.13040(16) 0.01518(12) 0.0563(11) Uani 1 1 d . . . H4C H 1.0559 0.1428 -0.0074 0.068 Uiso 1 1 calc R . . C5C C 0.9438(2) 0.15793(16) 0.01994(11) 0.0486(11) Uani 1 1 d . . . C6C C 0.9012(2) 0.13678(16) 0.05349(12) 0.0512(11) Uani 1 1 d . . . C7C C 0.9019(2) 0.20838(16) -0.00945(11) 0.0563(11) Uani 1 1 d . . . H7C H 0.8359 0.2108 -0.0083 0.068 Uiso 1 1 calc R . . H7D H 0.9074 0.1969 -0.0388 0.068 Uiso 1 1 calc R . . C8C C 0.9472(2) 0.27194(16) 0.00166(10) 0.0469(10) Uani 1 1 d . . . C9C C 1.0398(2) 0.28220(17) -0.00099(11) 0.0539(11) Uani 1 1 d . . . H9C H 1.0727 0.2494 -0.0104 0.065 Uiso 1 1 calc R . . C10C C 1.0866(2) 0.33884(18) 0.00958(11) 0.0522(11) Uani 1 1 d . H . C11C C 1.0358(2) 0.38655(17) 0.02371(11) 0.0507(11) Uani 1 1 d . . . H11C H 1.0659 0.4246 0.0318 0.061 Uiso 1 1 calc R . . C12C C 0.9423(2) 0.38016(16) 0.02640(10) 0.0453(10) Uani 1 1 d . . . C13C C 0.8994(2) 0.32253(16) 0.01525(10) 0.0444(10) Uani 1 1 d . . . C14C C 0.8899(2) 0.43519(17) 0.04037(11) 0.0546(11) Uani 1 1 d . . . H14C H 0.8889 0.4674 0.0193 0.066 Uiso 1 1 calc R . . H14D H 0.8257 0.4222 0.0404 0.066 Uiso 1 1 calc R . . C15C C 0.9310(2) 0.46264(16) 0.08444(11) 0.0469(10) Uani 1 1 d . . . C16C C 0.9992(2) 0.50921(16) 0.08929(11) 0.0500(11) Uani 1 1 d . . . H16C H 1.0173 0.5244 0.0646 0.060 Uiso 1 1 calc R . . C17C C 1.0421(2) 0.53462(16) 0.12897(11) 0.0474(10) Uani 1 1 d . . . C18C C 1.0139(2) 0.51014(16) 0.16498(11) 0.0515(11) Uani 1 1 d . . . H18C H 1.0415 0.5259 0.1920 0.062 Uiso 1 1 calc R . . C19C C 0.9464(2) 0.46328(15) 0.16247(10) 0.0454(10) Uani 1 1 d . . . C20C C 0.9041(2) 0.44182(15) 0.12182(12) 0.0484(11) Uani 1 1 d . . . C21C C 0.9190(2) 0.43656(16) 0.20272(11) 0.0557(11) Uani 1 1 d . . . H21C H 0.9218 0.4697 0.2244 0.067 Uiso 1 1 calc R . . H21D H 0.8548 0.4213 0.1958 0.067 Uiso 1 1 calc R . . C22C C 0.9802(2) 0.38408(16) 0.22162(10) 0.0517(11) Uani 1 1 d . . . C23C C 1.0762(3) 0.39042(17) 0.22855(11) 0.0576(12) Uani 1 1 d . . . H23C H 1.1025 0.4278 0.2219 0.069 Uiso 1 1 calc R . . C24C C 1.1355(3) 0.34358(18) 0.24501(11) 0.0589(12) Uani 1 1 d . . . C25C C 1.0946(3) 0.28740(18) 0.25279(11) 0.0607(12) Uani 1 1 d . . . H25C H 1.1331 0.2549 0.2627 0.073 Uiso 1 1 calc R . . C26C C 0.9994(2) 0.27758(17) 0.24643(10) 0.0510(11) Uani 1 1 d . . . C27C C 0.9426(2) 0.32763(17) 0.23253(10) 0.0501(11) Uani 1 1 d . J . C28C C 0.9594(3) 0.21537(16) 0.25682(12) 0.0611(12) Uani 1 1 d . . . H28C H 0.8920 0.2181 0.2532 0.073 Uiso 1 1 calc R . . H28D H 0.9826 0.2069 0.2868 0.073 Uiso 1 1 calc R . . C29C C 0.9834(2) 0.16093(16) 0.22895(11) 0.0544(11) Uani 1 1 d . . . C30C C 1.0649(3) 0.12903(17) 0.24288(12) 0.0621(12) Uani 1 1 d . . . H30C H 1.1016 0.1406 0.2692 0.074 Uiso 1 1 calc R . . C31C C 1.0939(3) 0.07981(18) 0.21862(12) 0.0670(13) Uani 1 1 d . K . C32C C 1.0371(2) 0.06367(17) 0.18014(12) 0.0602(12) Uani 1 1 d . . . H32C H 1.0541 0.0305 0.1639 0.072 Uiso 1 1 calc R . . C33C C 0.9560(2) 0.09449(17) 0.16445(12) 0.0541(11) Uani 1 1 d . . . C34C C 0.9300(2) 0.14280(16) 0.18977(11) 0.0519(11) Uani 1 1 d . . . C35C C 0.8990(3) 0.07393(18) 0.12123(11) 0.0610(12) Uani 1 1 d . . . H35C H 0.8370 0.0910 0.1187 0.073 Uiso 1 1 calc R . . H35D H 0.8921 0.0289 0.1202 0.073 Uiso 1 1 calc R . . C36C C 1.1600(3) 0.05485(18) 0.03515(13) 0.0705(13) Uani 1 1 d DU . . C37C C 1.1468(6) 0.0315(4) -0.01143(19) 0.102(4) Uani 0.50 1 d PDU F 1 H37G H 1.1243 0.0646 -0.0301 0.154 Uiso 0.50 1 calc PR F 1 H37H H 1.1024 -0.0025 -0.0158 0.154 Uiso 0.50 1 calc PR F 1 H37I H 1.2055 0.0178 -0.0178 0.154 Uiso 0.50 1 calc PR F 1 C38C C 1.1952(6) 0.0024(4) 0.0645(3) 0.144(4) Uani 0.50 1 d PDU F 1 H38G H 1.2032 0.0169 0.0939 0.216 Uiso 0.50 1 calc PR F 1 H38H H 1.2540 -0.0112 0.0583 0.216 Uiso 0.50 1 calc PR F 1 H38I H 1.1508 -0.0316 0.0598 0.216 Uiso 0.50 1 calc PR F 1 C39C C 1.2359(5) 0.1064(3) 0.0395(4) 0.131(4) Uani 0.50 1 d PDU F 1 H39G H 1.2146 0.1394 0.0205 0.197 Uiso 0.50 1 calc PR F 1 H39H H 1.2919 0.0897 0.0320 0.197 Uiso 0.50 1 calc PR F 1 H39I H 1.2487 0.1224 0.0687 0.197 Uiso 0.50 1 calc PR F 1 C37D C 1.1848(6) 0.0630(5) -0.0090(2) 0.118(4) Uani 0.50 1 d PDU F 2 H37L H 1.1341 0.0476 -0.0306 0.177 Uiso 0.50 1 calc PR F 2 H37M H 1.2400 0.0402 -0.0112 0.177 Uiso 0.50 1 calc PR F 2 H37N H 1.1961 0.1063 -0.0133 0.177 Uiso 0.50 1 calc PR F 2 C38D C 1.1497(6) -0.0149(3) 0.0423(3) 0.103(4) Uani 0.50 1 d PDU F 2 H38L H 1.0987 -0.0321 0.0217 0.155 Uiso 0.50 1 calc PR F 2 H38M H 1.1378 -0.0211 0.0709 0.155 Uiso 0.50 1 calc PR F 2 H38N H 1.2063 -0.0352 0.0389 0.155 Uiso 0.50 1 calc PR F 2 C39D C 1.2428(5) 0.0793(5) 0.0689(3) 0.124(4) Uani 0.50 1 d PDU F 2 H39L H 1.2285 0.0745 0.0972 0.187 Uiso 0.50 1 calc PR F 2 H39M H 1.2542 0.1225 0.0643 0.187 Uiso 0.50 1 calc PR F 2 H39N H 1.2974 0.0561 0.0662 0.187 Uiso 0.50 1 calc PR F 2 O1C O 0.81494(15) 0.16176(11) 0.05771(8) 0.0571(7) Uani 1 1 d . . . C40C C 0.7388(2) 0.12264(19) 0.03789(14) 0.0723(14) Uani 1 1 d . G . H40C H 0.7250 0.0925 0.0584 0.087 Uiso 1 1 calc R . . H40D H 0.7562 0.1000 0.0136 0.087 Uiso 1 1 calc R . . C41C C 0.6553(3) 0.1587(2) 0.02295(14) 0.0902(16) Uani 1 1 d DU . . O2C O 0.6457(4) 0.21077(18) 0.0356(2) 0.083(2) Uani 0.50 1 d PDU G 1 O3C O 0.5931(3) 0.1173(2) 0.0015(2) 0.113(2) Uani 0.50 1 d PDU G 1 C42C C 0.4976(3) 0.1338(2) -0.02134(17) 0.129(3) Uani 0.50 1 d PDU G 1 C43C C 0.4466(6) 0.1824(4) 0.0011(3) 0.163(5) Uani 0.50 1 d PDU G 1 H43D H 0.4299 0.1654 0.0266 0.245 Uiso 0.50 1 calc PR G 1 H43E H 0.3911 0.1942 -0.0180 0.245 Uiso 0.50 1 calc PR G 1 H43F H 0.4866 0.2184 0.0088 0.245 Uiso 0.50 1 calc PR G 1 C44C C 0.4434(6) 0.0719(3) -0.0278(4) 0.159(5) Uani 0.50 1 d PDU G 1 H44D H 0.4259 0.0602 -0.0011 0.239 Uiso 0.50 1 calc PR G 1 H44E H 0.4819 0.0404 -0.0371 0.239 Uiso 0.50 1 calc PR G 1 H44F H 0.3882 0.0760 -0.0492 0.239 Uiso 0.50 1 calc PR G 1 C45C C 0.5248(7) 0.1568(5) -0.0627(2) 0.181(6) Uani 0.50 1 d PDU G 1 H45D H 0.5561 0.1245 -0.0757 0.272 Uiso 0.50 1 calc PR G 1 H45E H 0.5659 0.1925 -0.0562 0.272 Uiso 0.50 1 calc PR G 1 H45F H 0.4697 0.1681 -0.0823 0.272 Uiso 0.50 1 calc PR G 1 O2D O 0.6508(6) 0.2127(2) 0.0151(4) 0.191(4) Uani 0.50 1 d PDU G 2 O3D O 0.5853(3) 0.1208(2) 0.0039(2) 0.103(2) Uani 0.50 1 d PDU G 2 C42D C 0.4966(4) 0.1464(2) -0.02052(16) 0.124(3) Uani 0.50 1 d PDU G 2 C43D C 0.4475(6) 0.1609(5) 0.0172(3) 0.150(5) Uani 0.50 1 d PDU G 2 H43G H 0.4468 0.1247 0.0344 0.225 Uiso 0.50 1 calc PR G 2 H43H H 0.3845 0.1727 0.0066 0.225 Uiso 0.50 1 calc PR G 2 H43I H 0.4801 0.1944 0.0346 0.225 Uiso 0.50 1 calc PR G 2 C44D C 0.4561(9) 0.0885(4) -0.0465(3) 0.181(6) Uani 0.50 1 d PDU G 2 H44G H 0.4523 0.0549 -0.0273 0.272 Uiso 0.50 1 calc PR G 2 H44H H 0.4957 0.0771 -0.0666 0.272 Uiso 0.50 1 calc PR G 2 H44I H 0.3948 0.0970 -0.0618 0.272 Uiso 0.50 1 calc PR G 2 C45D C 0.5039(8) 0.2016(4) -0.0490(3) 0.183(6) Uani 0.50 1 d PDU G 2 H45G H 0.5368 0.1898 -0.0716 0.274 Uiso 0.50 1 calc PR G 2 H45H H 0.5372 0.2352 -0.0320 0.274 Uiso 0.50 1 calc PR G 2 H45I H 0.4424 0.2147 -0.0612 0.274 Uiso 0.50 1 calc PR G 2 C46C C 1.1883(2) 0.34825(18) 0.00426(12) 0.0653(12) Uani 1 1 d DU . . C47C C 1.2482(5) 0.2960(3) 0.0249(3) 0.090(3) Uani 0.50 1 d PDU H 1 H47G H 1.2223 0.2567 0.0131 0.135 Uiso 0.50 1 calc PR H 1 H47H H 1.2496 0.2974 0.0554 0.135 Uiso 0.50 1 calc PR H 1 H47I H 1.3106 0.3010 0.0193 0.135 Uiso 0.50 1 calc PR H 1 C48C C 1.2301(5) 0.4103(3) 0.0240(3) 0.094(3) Uani 0.50 1 d PDU H 1 H48G H 1.2274 0.4120 0.0541 0.141 Uiso 0.50 1 calc PR H 1 H48H H 1.1953 0.4438 0.0100 0.141 Uiso 0.50 1 calc PR H 1 H48I H 1.2940 0.4139 0.0202 0.141 Uiso 0.50 1 calc PR H 1 C49C C 1.1924(6) 0.3457(5) -0.04403(19) 0.118(4) Uani 0.50 1 d PDU H 1 H49G H 1.1654 0.3070 -0.0566 0.177 Uiso 0.50 1 calc PR H 1 H49H H 1.2563 0.3490 -0.0479 0.177 Uiso 0.50 1 calc PR H 1 H49I H 1.1581 0.3796 -0.0578 0.177 Uiso 0.50 1 calc PR H 1 C47D C 1.2360(6) 0.2877(3) -0.0028(4) 0.132(5) Uani 0.50 1 d PDU H 2 H47J H 1.2004 0.2650 -0.0269 0.198 Uiso 0.50 1 calc PR H 2 H47K H 1.2402 0.2633 0.0225 0.198 Uiso 0.50 1 calc PR H 2 H47L H 1.2976 0.2965 -0.0083 0.198 Uiso 0.50 1 calc PR H 2 C48D C 1.2439(6) 0.3851(4) 0.0427(3) 0.116(4) Uani 0.50 1 d PDU H 2 H48J H 1.2127 0.4231 0.0469 0.174 Uiso 0.50 1 calc PR H 2 H48K H 1.3054 0.3945 0.0372 0.174 Uiso 0.50 1 calc PR H 2 H48L H 1.2484 0.3608 0.0681 0.174 Uiso 0.50 1 calc PR H 2 C49D C 1.1871(6) 0.3873(4) -0.0360(2) 0.102(4) Uani 0.50 1 d PDU H 2 H49J H 1.1563 0.4258 -0.0325 0.154 Uiso 0.50 1 calc PR H 2 H49K H 1.1543 0.3647 -0.0608 0.154 Uiso 0.50 1 calc PR H 2 H49L H 1.2501 0.3960 -0.0397 0.154 Uiso 0.50 1 calc PR H 2 O4C O 0.80611(15) 0.31480(11) 0.01933(7) 0.0531(7) Uani 1 1 d . . . C50C C 0.7408(2) 0.31740(18) -0.02000(12) 0.0635(12) Uani 1 1 d . . . H50C H 0.7143 0.2761 -0.0277 0.076 Uiso 1 1 calc R . . H50D H 0.7734 0.3302 -0.0427 0.076 Uiso 1 1 calc R . . C51C C 0.6644(3) 0.3607(2) -0.01729(13) 0.0665(13) Uani 1 1 d . . . O5C O 0.6551(2) 0.38969(18) 0.01426(11) 0.1234(13) Uani 1 1 d . . . O6C O 0.60783(18) 0.36133(15) -0.05389(9) 0.0879(10) Uani 1 1 d . I . C52C C 0.5271(3) 0.4015(3) -0.06222(16) 0.1089(19) Uani 1 1 d DU . . C53C C 0.5577(7) 0.4671(3) -0.0703(3) 0.149(5) Uani 0.50 1 d PDU I 1 H53G H 0.5935 0.4663 -0.0931 0.224 Uiso 0.50 1 calc PR I 1 H53H H 0.5954 0.4846 -0.0446 0.224 Uiso 0.50 1 calc PR I 1 H53I H 0.5037 0.4921 -0.0784 0.224 Uiso 0.50 1 calc PR I 1 C54C C 0.4696(5) 0.3976(5) -0.0271(2) 0.124(5) Uani 0.50 1 d PDU I 1 H54G H 0.4514 0.3551 -0.0241 0.187 Uiso 0.50 1 calc PR I 1 H54H H 0.4148 0.4221 -0.0344 0.187 Uiso 0.50 1 calc PR I 1 H54I H 0.5059 0.4132 -0.0005 0.187 Uiso 0.50 1 calc PR I 1 C55C C 0.4777(7) 0.3684(5) -0.1044(2) 0.176(5) Uani 0.50 1 d PDU I 1 H55G H 0.4611 0.3265 -0.0985 0.264 Uiso 0.50 1 calc PR I 1 H55H H 0.5191 0.3678 -0.1249 0.264 Uiso 0.50 1 calc PR I 1 H55I H 0.4223 0.3903 -0.1159 0.264 Uiso 0.50 1 calc PR I 1 C53D C 0.5603(7) 0.4670(4) -0.0453(3) 0.138(5) Uani 0.50 1 d PDU I 2 H53J H 0.6110 0.4803 -0.0589 0.207 Uiso 0.50 1 calc PR I 2 H53K H 0.5811 0.4664 -0.0147 0.207 Uiso 0.50 1 calc PR I 2 H53L H 0.5097 0.4952 -0.0517 0.207 Uiso 0.50 1 calc PR I 2 C54D C 0.4499(5) 0.3751(6) -0.0419(3) 0.152(5) Uani 0.50 1 d PDU I 2 H54J H 0.4710 0.3721 -0.0115 0.227 Uiso 0.50 1 calc PR I 2 H54K H 0.4322 0.3344 -0.0542 0.227 Uiso 0.50 1 calc PR I 2 H54L H 0.3971 0.4018 -0.0471 0.227 Uiso 0.50 1 calc PR I 2 C55D C 0.49973(18) 0.40620(13) -0.11163(8) 0.152(5) Uani 0.50 1 d PDU I 2 H55J H 0.5524 0.4213 -0.1231 0.228 Uiso 0.50 1 calc PR I 2 H55K H 0.4491 0.4344 -0.1183 0.228 Uiso 0.50 1 calc PR I 2 H55L H 0.4807 0.3659 -0.1241 0.228 Uiso 0.50 1 calc PR I 2 C56C C 1.11506(18) 0.58652(13) 0.13133(8) 0.0546(11) Uani 1 1 d RU . . C57C C 1.07554(18) 0.64058(13) 0.10328(8) 0.0898(16) Uani 1 1 d RU . . H57G H 1.1223 0.6730 0.1050 0.135 Uiso 1 1 calc R . . H57H H 1.0218 0.6565 0.1134 0.135 Uiso 1 1 calc R . . H57I H 1.0578 0.6260 0.0739 0.135 Uiso 1 1 calc R . . C58C C 1.2004(3) 0.5618(2) 0.11486(15) 0.0984(17) Uani 1 1 d U . . H58G H 1.2466 0.5946 0.1163 0.148 Uiso 1 1 calc R . . H58H H 1.1823 0.5470 0.0856 0.148 Uiso 1 1 calc R . . H58I H 1.2260 0.5282 0.1324 0.148 Uiso 1 1 calc R . . C59C C 1.1461(3) 0.6136(2) 0.17715(12) 0.0890(16) Uani 1 1 d U . . H59G H 1.1921 0.6461 0.1769 0.134 Uiso 1 1 calc R . . H59H H 1.1725 0.5814 0.1957 0.134 Uiso 1 1 calc R . . H59I H 1.0932 0.6303 0.1875 0.134 Uiso 1 1 calc R . . O7C O 0.83353(15) 0.39585(11) 0.11838(8) 0.0575(7) Uani 1 1 d . . . C60C C 0.7427(2) 0.42092(18) 0.11585(13) 0.0672(13) Uani 1 1 d . . . H60C H 0.7208 0.4359 0.0872 0.081 Uiso 1 1 calc R . . H60D H 0.7446 0.4555 0.1363 0.081 Uiso 1 1 calc R . . C61C C 0.6787(3) 0.3709(2) 0.12585(13) 0.0673(13) Uani 1 1 d . . . O8C O 0.70170(19) 0.31773(14) 0.13146(10) 0.0919(10) Uani 1 1 d . . . O9C O 0.59598(18) 0.39298(14) 0.12845(9) 0.0816(9) Uani 1 1 d . . . C62C C 0.5173(3) 0.3513(2) 0.13608(16) 0.0959(17) Uani 1 1 d . . . C63C C 0.5419(4) 0.3223(3) 0.17906(17) 0.153(3) Uani 1 1 d . . . H63D H 0.5537 0.3544 0.2012 0.229 Uiso 1 1 calc R . . H63E H 0.5968 0.2980 0.1798 0.229 Uiso 1 1 calc R . . H63F H 0.4910 0.2960 0.1839 0.229 Uiso 1 1 calc R . . C64C C 0.4967(4) 0.3053(3) 0.09974(19) 0.135(2) Uani 1 1 d . . . H64D H 0.4809 0.3267 0.0732 0.203 Uiso 1 1 calc R . . H64E H 0.4451 0.2788 0.1036 0.203 Uiso 1 1 calc R . . H64F H 0.5506 0.2805 0.0989 0.203 Uiso 1 1 calc R . . C65C C 0.4390(3) 0.3975(3) 0.1351(2) 0.146(3) Uani 1 1 d . . . H65D H 0.4541 0.4264 0.1591 0.219 Uiso 1 1 calc R . . H65E H 0.3818 0.3756 0.1368 0.219 Uiso 1 1 calc R . . H65F H 0.4317 0.4197 0.1087 0.219 Uiso 1 1 calc R . . C66C C 1.2414(3) 0.3557(2) 0.25696(14) 0.0775(14) Uani 1 1 d U . . C67C C 1.2601(4) 0.3940(3) 0.29794(17) 0.147(3) Uani 1 1 d U . . H67G H 1.2252 0.4316 0.2943 0.221 Uiso 1 1 calc R . . H67H H 1.3255 0.4042 0.3051 0.221 Uiso 1 1 calc R . . H67I H 1.2414 0.3708 0.3207 0.221 Uiso 1 1 calc R . . C68C C 1.2952(3) 0.2968(3) 0.2622(2) 0.157(3) Uani 1 1 d U . . H68G H 1.2828 0.2726 0.2358 0.236 Uiso 1 1 calc R . . H68H H 1.2766 0.2734 0.2849 0.236 Uiso 1 1 calc R . . H68I H 1.3608 0.3068 0.2693 0.236 Uiso 1 1 calc R . . C69C C 1.2771(3) 0.3933(3) 0.22171(19) 0.139(2) Uani 1 1 d U . . H69G H 1.2655 0.3697 0.1950 0.208 Uiso 1 1 calc R . . H69H H 1.3429 0.4015 0.2301 0.208 Uiso 1 1 calc R . . H69I H 1.2449 0.4319 0.2182 0.208 Uiso 1 1 calc R . . O10C O 0.84586(16) 0.31996(11) 0.22879(8) 0.0613(8) Uani 1 1 d U . . C70C C 0.8156(3) 0.3450(3) 0.2683(2) 0.093(3) Uani 0.50 1 d PDU J 1 H70C H 0.8715 0.3500 0.2900 0.111 Uiso 0.50 1 calc PR J 1 H70D H 0.7931 0.3865 0.2618 0.111 Uiso 0.50 1 calc PR J 1 C71C C 0.7447(2) 0.31312(11) 0.28896(10) 0.124(3) Uani 0.50 1 d PDU J 1 O11C O 0.7063(5) 0.2642(3) 0.25588(19) 0.167(3) Uani 0.50 1 d PDU J 1 O12C O 0.7263(3) 0.3199(2) 0.31564(13) 0.119(2) Uani 0.50 1 d PDU J 1 C72C C 0.6611(3) 0.2853(2) 0.33702(16) 0.134(3) Uani 0.50 1 d PDU J 1 C73C C 0.5663(5) 0.2916(6) 0.3134(3) 0.199(6) Uani 0.50 1 d PDU J 1 H73G H 0.5602 0.2702 0.2859 0.299 Uiso 0.50 1 calc PR J 1 H73H H 0.5535 0.3348 0.3091 0.299 Uiso 0.50 1 calc PR J 1 H73I H 0.5227 0.2739 0.3295 0.299 Uiso 0.50 1 calc PR J 1 C74C C 0.6768(8) 0.3161(5) 0.3799(2) 0.189(6) Uani 0.50 1 d PDU J 1 H74G H 0.7407 0.3116 0.3934 0.284 Uiso 0.50 1 calc PR J 1 H74H H 0.6365 0.2973 0.3972 0.284 Uiso 0.50 1 calc PR J 1 H74I H 0.6633 0.3595 0.3770 0.284 Uiso 0.50 1 calc PR J 1 C75C C 0.6914(8) 0.2201(3) 0.3402(4) 0.222(6) Uani 0.50 1 d PDU J 1 H75G H 0.7545 0.2190 0.3555 0.333 Uiso 0.50 1 calc PR J 1 H75H H 0.6879 0.2021 0.3119 0.333 Uiso 0.50 1 calc PR J 1 H75I H 0.6513 0.1969 0.3555 0.333 Uiso 0.50 1 calc PR J 1 C70D C 0.7965(4) 0.3581(4) 0.25164(18) 0.080(3) Uani 0.50 1 d PDU J 2 H70E H 0.7542 0.3832 0.2322 0.095 Uiso 0.50 1 calc PR J 2 H70F H 0.8388 0.3858 0.2709 0.095 Uiso 0.50 1 calc PR J 2 C71D C 0.7432(3) 0.3180(5) 0.27654(12) 0.110(3) Uani 0.50 1 d PDU J 2 O11D O 0.6852(5) 0.3672(3) 0.2954(2) 0.156(3) Uani 0.50 1 d PDU J 2 O12D O 0.7366(4) 0.2704(2) 0.28349(15) 0.109(2) Uani 0.50 1 d PDU J 2 C72D C 0.6808(4) 0.2422(3) 0.31263(16) 0.133(3) Uani 0.50 1 d PDU J 2 C73D C 0.5798(4) 0.2509(5) 0.2988(3) 0.134(4) Uani 0.50 1 d PDU J 2 H73J H 0.5655 0.2937 0.3033 0.201 Uiso 0.50 1 calc PR J 2 H73K H 0.5459 0.2251 0.3153 0.201 Uiso 0.50 1 calc PR J 2 H73L H 0.5624 0.2396 0.2688 0.201 Uiso 0.50 1 calc PR J 2 C74D C 0.7004(8) 0.1752(3) 0.3055(4) 0.183(5) Uani 0.50 1 d PDU J 2 H74J H 0.7656 0.1682 0.3152 0.274 Uiso 0.50 1 calc PR J 2 H74K H 0.6841 0.1644 0.2754 0.274 Uiso 0.50 1 calc PR J 2 H74L H 0.6641 0.1500 0.3214 0.274 Uiso 0.50 1 calc PR J 2 C75D C 0.7096(8) 0.2589(6) 0.3593(2) 0.169(5) Uani 0.50 1 d PDU J 2 H75J H 0.7755 0.2534 0.3677 0.254 Uiso 0.50 1 calc PR J 2 H75K H 0.6765 0.2326 0.3759 0.254 Uiso 0.50 1 calc PR J 2 H75L H 0.6951 0.3016 0.3643 0.254 Uiso 0.50 1 calc PR J 2 C76C C 1.1844(2) 0.04568(16) 0.23489(13) 0.0807(14) Uani 1 1 d DU . . C77C C 1.1919(8) -0.0135(4) 0.2087(3) 0.183(5) Uani 0.50 1 d PDU K 1 H77G H 1.1374 -0.0394 0.2085 0.274 Uiso 0.50 1 calc PR K 1 H77H H 1.2465 -0.0353 0.2213 0.274 Uiso 0.50 1 calc PR K 1 H77I H 1.1964 -0.0032 0.1798 0.274 Uiso 0.50 1 calc PR K 1 C78C C 1.2637(6) 0.0904(4) 0.2375(3) 0.131(4) Uani 0.50 1 d PDU K 1 H78G H 1.2552 0.1249 0.2562 0.197 Uiso 0.50 1 calc PR K 1 H78H H 1.2664 0.1051 0.2093 0.197 Uiso 0.50 1 calc PR K 1 H78I H 1.3208 0.0701 0.2487 0.197 Uiso 0.50 1 calc PR K 1 C79C C 1.1801(7) 0.0247(4) 0.2811(2) 0.120(4) Uani 0.50 1 d PDU K 1 H79G H 1.1713 0.0603 0.2988 0.180 Uiso 0.50 1 calc PR K 1 H79H H 1.2374 0.0052 0.2929 0.180 Uiso 0.50 1 calc PR K 1 H79I H 1.1289 -0.0043 0.2802 0.180 Uiso 0.50 1 calc PR K 1 C77D C 1.2299(5) 0.0253(4) 0.1966(2) 0.098(3) Uani 0.50 1 d PDU K 2 H77J H 1.1875 -0.0020 0.1776 0.147 Uiso 0.50 1 calc PR K 2 H77K H 1.2863 0.0037 0.2069 0.147 Uiso 0.50 1 calc PR K 2 H77L H 1.2441 0.0612 0.1813 0.147 Uiso 0.50 1 calc PR K 2 C78D C 1.1657(7) -0.0079(4) 0.2606(4) 0.169(5) Uani 0.50 1 d PDU K 2 H78J H 1.1168 -0.0337 0.2444 0.253 Uiso 0.50 1 calc PR K 2 H78K H 1.1469 0.0068 0.2867 0.253 Uiso 0.50 1 calc PR K 2 H78L H 1.2214 -0.0316 0.2676 0.253 Uiso 0.50 1 calc PR K 2 C79D C 1.2603(6) 0.0898(5) 0.2604(3) 0.128(5) Uani 0.50 1 d PDU K 2 H79J H 1.2654 0.1266 0.2444 0.192 Uiso 0.50 1 calc PR K 2 H79K H 1.3191 0.0692 0.2651 0.192 Uiso 0.50 1 calc PR K 2 H79L H 1.2436 0.1010 0.2876 0.192 Uiso 0.50 1 calc PR K 2 O13C O 0.84878(16) 0.17531(11) 0.17382(8) 0.0631(8) Uani 1 1 d . M . C80C C 0.7711(3) 0.1656(2) 0.19436(13) 0.0839(15) Uani 1 1 d D . . H80C H 0.7545 0.2050 0.2063 0.101 Uiso 1 1 calc R L 1 H80D H 0.7882 0.1377 0.2180 0.101 Uiso 1 1 calc R L 1 C81C C 0.6891(4) 0.1392(2) 0.1646(2) 0.084(3) Uani 0.50 1 d PDU M 1 O14C O 0.6897(5) 0.1051(3) 0.13480(18) 0.133(3) Uani 0.50 1 d PDU M 1 O15C O 0.6230(2) 0.1319(3) 0.18838(16) 0.110(2) Uani 0.50 1 d PDU M 1 C82C C 0.5371(3) 0.0928(2) 0.17463(16) 0.134(3) Uani 0.50 1 d PDU M 1 C83C C 0.4900(6) 0.1161(4) 0.1318(2) 0.145(5) Uani 0.50 1 d PDU M 1 H83G H 0.4828 0.1603 0.1340 0.218 Uiso 0.50 1 calc PR M 1 H83H H 0.4297 0.0962 0.1237 0.218 Uiso 0.50 1 calc PR M 1 H63I H 0.5274 0.1068 0.1104 0.218 Uiso 0.50 1 calc PR M 1 C84C C 0.4818(6) 0.1070(6) 0.2097(3) 0.206(6) Uani 0.50 1 d PDU M 1 H84G H 0.5124 0.0899 0.2362 0.309 Uiso 0.50 1 calc PR M 1 H84H H 0.4202 0.0889 0.2019 0.309 Uiso 0.50 1 calc PR M 1 H84I H 0.4775 0.1512 0.2134 0.309 Uiso 0.50 1 calc PR M 1 C85C C 0.5568(7) 0.0244(3) 0.1717(4) 0.164(5) Uani 0.50 1 d PDU M 1 H85G H 0.5874 0.0108 0.1993 0.246 Uiso 0.50 1 calc PR M 1 H85H H 0.5965 0.0174 0.1509 0.246 Uiso 0.50 1 calc PR M 1 H85I H 0.4991 0.0014 0.1631 0.246 Uiso 0.50 1 calc PR M 1 C81D C 0.6924(4) 0.1316(4) 0.1671(3) 0.089(3) Uani 0.50 1 d PDU M 2 O14D O 0.6787(4) 0.1483(4) 0.12741(15) 0.103(2) Uani 0.50 1 d PDU M 2 O15D O 0.6314(3) 0.1087(3) 0.18541(16) 0.098(2) Uani 0.50 1 d PDU M 2 C82D C 0.5366(4) 0.0873(2) 0.16368(17) 0.126(3) Uani 0.50 1 d PDU M 2 C83D C 0.5096(8) 0.0532(5) 0.2008(3) 0.182(5) Uani 0.50 1 d PDU M 2 H83L H 0.5548 0.0221 0.2099 0.273 Uiso 0.50 1 calc PR M 2 H83M H 0.4492 0.0337 0.1920 0.273 Uiso 0.50 1 calc PR M 2 H83N H 0.5076 0.0821 0.2243 0.273 Uiso 0.50 1 calc PR M 2 C84D C 0.4735(6) 0.1405(4) 0.1506(4) 0.157(5) Uani 0.50 1 d PDU M 2 H84L H 0.4928 0.1610 0.1269 0.236 Uiso 0.50 1 calc PR M 2 H84M H 0.4766 0.1695 0.1744 0.236 Uiso 0.50 1 calc PR M 2 H84N H 0.4104 0.1250 0.1421 0.236 Uiso 0.50 1 calc PR M 2 C85D C 0.5499(8) 0.0447(4) 0.1270(3) 0.198(6) Uani 0.50 1 d PDU M 2 H85L H 0.5907 0.0118 0.1377 0.298 Uiso 0.50 1 calc PR M 2 H85M H 0.5769 0.0677 0.1064 0.298 Uiso 0.50 1 calc PR M 2 H85N H 0.4905 0.0272 0.1134 0.298 Uiso 0.50 1 calc PR M 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 I1A 0.217(2) 0.180(2) 0.179(2) -0.0717(18) -0.003(2) 0.015(2) I2A 0.2241(18) 0.0792(10) 0.0715(11) -0.0169(9) -0.0103(13) 0.0617(12) I3A 0.210(2) 0.1393(17) 0.0959(14) 0.0116(12) 0.0083(15) 0.0407(16) I1B 0.265(3) 0.0517(10) 0.0858(12) 0.0054(9) -0.0006(16) 0.0281(14) I2B 0.224(2) 0.0735(11) 0.0637(11) -0.0041(9) 0.0011(13) 0.0703(13) I3B 0.220(2) 0.1138(16) 0.0724(12) -0.0072(12) -0.0170(15) 0.0519(16) I1C 0.222(3) 0.1195(18) 0.1277(19) -0.0472(15) 0.0191(19) 0.0359(19) I2C 0.222(2) 0.0732(12) 0.0664(12) 0.0024(10) -0.0055(14) 0.0609(14) I3C 0.190(2) 0.1304(18) 0.1122(17) -0.0103(14) 0.0154(16) 0.0674(17) I1D 0.237(3) 0.0973(15) 0.1002(16) -0.0342(12) 0.0096(18) 0.0529(17) I2D 0.226(2) 0.0846(13) 0.0681(13) -0.0099(10) -0.0048(16) 0.0674(16) I3D 0.234(3) 0.159(2) 0.1058(18) 0.0019(17) -0.023(2) 0.034(2) I1E 0.226(5) 0.098(4) 0.112(4) -0.017(3) -0.002(4) 0.045(4) I2E 0.218(4) 0.089(3) 0.070(3) 0.005(2) 0.002(3) 0.052(3) I3E 0.250(7) 0.190(6) 0.180(6) 0.033(5) -0.025(6) 0.044(6) I4A 0.222(3) 0.201(3) 0.0999(17) 0.0251(18) -0.0035(19) 0.050(2) I5A 0.170(2) 0.1277(19) 0.0710(13) -0.0107(13) 0.0522(13) 0.0339(16) I6A 0.292(4) 0.170(3) 0.145(3) -0.007(2) -0.037(3) 0.011(3) I4B 0.363(6) 0.260(5) 0.136(3) -0.005(3) 0.037(3) -0.077(4) I5B 0.240(3) 0.130(2) 0.0618(13) -0.0061(14) 0.0424(18) -0.007(2) I6B 0.330(5) 0.222(4) 0.208(4) -0.034(3) 0.036(4) -0.071(4) I4C 0.293(5) 0.170(3) 0.133(3) 0.016(2) 0.024(3) 0.027(3) I5C 0.211(3) 0.0940(17) 0.0554(12) -0.0098(11) 0.0476(15) -0.0223(18) I6C 0.136(2) 0.140(2) 0.230(3) -0.047(2) 0.054(2) -0.0295(18) I4D 0.193(3) 0.0844(17) 0.121(2) -0.0023(16) 0.017(2) 0.0104(19) I5D 0.130(2) 0.0824(18) 0.0588(15) -0.0140(13) 0.0117(14) -0.0303(15) I6D 0.1076(15) 0.1103(17) 0.1290(18) 0.0078(14) 0.0504(14) 0.0141(14) I4E 0.202(3) 0.128(2) 0.0438(13) 0.0028(14) 0.0046(17) 0.054(2) I5E 0.126(2) 0.088(2) 0.0545(15) 0.0080(13) 0.0367(14) -0.0003(16) I6E 0.249(5) 0.269(5) 0.203(4) -0.018(4) 0.075(4) -0.017(4) I4F 0.251(10) 0.162(8) 0.113(7) 0.040(6) 0.011(8) -0.012(9) I5F 0.186(5) 0.131(5) 0.074(4) -0.016(4) 0.034(4) 0.006(5) I6F 0.46(3) 0.43(3) 0.164(12) 0.021(15) 0.089(15) 0.06(2) N1A 0.0549(18) 0.064(2) 0.0488(18) 0.0059(16) 0.0049(15) 0.0035(16) C86A 0.062(2) 0.060(2) 0.052(2) -0.0002(19) 0.016(2) -0.001(2) C87A 0.056(2) 0.074(3) 0.069(3) 0.006(2) 0.009(2) 0.006(2) C88A 0.067(3) 0.104(3) 0.115(4) 0.003(3) 0.022(3) 0.010(3) C89A 0.071(3) 0.169(5) 0.161(5) 0.037(4) -0.002(4) 0.020(4) N1B 0.119(3) 0.059(2) 0.068(2) 0.0073(18) 0.027(2) 0.010(2) C86B 0.128(4) 0.075(3) 0.063(3) 0.000(2) 0.010(3) -0.012(3) C87B 0.121(4) 0.069(3) 0.089(3) -0.004(3) 0.026(3) -0.006(3) C88B 0.113(4) 0.111(4) 0.090(3) -0.011(3) 0.018(3) -0.028(3) C89B 0.130(5) 0.137(5) 0.172(6) -0.035(4) 0.027(4) 0.002(4) C1A 0.051(2) 0.053(2) 0.042(2) 0.0050(18) 0.0160(17) 0.0075(19) C2A 0.061(2) 0.074(3) 0.051(2) 0.009(2) 0.002(2) 0.019(2) C3A 0.053(2) 0.081(3) 0.045(2) -0.011(2) 0.0098(19) 0.008(2) C4A 0.056(2) 0.068(3) 0.046(2) -0.005(2) 0.0132(19) 0.005(2) C5A 0.047(2) 0.056(2) 0.037(2) -0.0041(18) 0.0092(18) 0.0034(19) C6A 0.0398(19) 0.061(2) 0.036(2) -0.0045(18) 0.0068(17) 0.0069(19) C7A 0.054(2) 0.055(2) 0.047(2) 0.0048(19) 0.0071(19) 0.0004(19) C8A 0.054(2) 0.036(2) 0.050(2) -0.0009(17) 0.0133(18) -0.0031(18) C9A 0.052(2) 0.063(2) 0.049(2) 0.002(2) 0.0019(19) -0.009(2) C10A 0.043(2) 0.061(2) 0.061(2) 0.013(2) 0.0129(19) 0.0005(19) C11A 0.052(2) 0.055(2) 0.052(2) 0.0083(19) 0.0191(19) 0.0043(19) C12A 0.045(2) 0.0343(19) 0.047(2) -0.0015(16) 0.0139(17) 0.0012(17) C13A 0.0376(19) 0.039(2) 0.050(2) -0.0037(17) 0.0089(18) -0.0061(17) C14A 0.053(2) 0.045(2) 0.048(2) -0.0026(18) 0.0090(18) 0.0022(18) C15A 0.046(2) 0.041(2) 0.042(2) 0.0014(17) 0.0081(17) 0.0033(17) C16A 0.066(2) 0.042(2) 0.059(2) 0.0030(19) 0.016(2) -0.0040(19) C17A 0.062(2) 0.048(2) 0.055(2) 0.0005(19) 0.0254(19) 0.0004(19) C18A 0.062(2) 0.044(2) 0.048(2) 0.0014(18) 0.0164(19) 0.0010(19) C19A 0.045(2) 0.046(2) 0.043(2) 0.0041(18) 0.0024(18) 0.0012(18) C20A 0.0420(19) 0.052(2) 0.0356(19) 0.0047(18) 0.0071(17) 0.0061(18) C21A 0.057(2) 0.049(2) 0.047(2) 0.0038(18) 0.0104(18) -0.0011(19) C22A 0.048(2) 0.043(2) 0.047(2) -0.0017(18) 0.0075(18) -0.0003(18) C23A 0.054(2) 0.054(2) 0.048(2) 0.0019(18) 0.0171(19) -0.0097(19) C24A 0.047(2) 0.058(2) 0.054(2) 0.0025(19) 0.0139(19) 0.0096(19) C25A 0.053(2) 0.058(2) 0.057(2) 0.004(2) 0.009(2) 0.012(2) C26A 0.049(2) 0.044(2) 0.047(2) 0.0025(18) 0.0082(18) 0.0008(18) C27A 0.044(2) 0.043(2) 0.051(2) -0.0018(18) 0.0126(18) -0.0010(18) C28A 0.063(2) 0.050(2) 0.059(2) 0.005(2) 0.015(2) 0.001(2) C29A 0.049(2) 0.042(2) 0.054(2) 0.0180(18) 0.0179(18) 0.0046(18) C30A 0.052(2) 0.044(2) 0.070(2) 0.0160(19) 0.022(2) 0.0102(18) C31A 0.051(2) 0.055(2) 0.059(2) 0.015(2) 0.009(2) 0.0109(19) C32A 0.056(2) 0.059(2) 0.055(2) 0.012(2) 0.008(2) 0.006(2) C33A 0.047(2) 0.045(2) 0.053(2) 0.0118(18) 0.0147(18) 0.0061(18) C34A 0.0401(19) 0.049(2) 0.057(2) 0.0209(19) 0.0105(18) 0.0063(18) C35A 0.063(2) 0.061(2) 0.057(2) 0.015(2) 0.0225(19) 0.015(2) C36A 0.050(4) 0.104(5) 0.050(4) 0.000(4) 0.000(3) 0.012(4) C37A 0.084(5) 0.184(8) 0.056(4) 0.004(5) -0.011(4) 0.017(5) C38A 0.074(5) 0.137(7) 0.096(6) 0.011(5) -0.018(4) -0.028(5) C39A 0.072(5) 0.131(6) 0.118(6) -0.015(5) -0.025(5) 0.040(5) C36B 0.050(6) 0.109(7) 0.067(6) -0.003(6) -0.009(6) 0.012(6) C37B 0.076(7) 0.115(9) 0.070(8) -0.011(7) -0.039(6) 0.011(7) C38B 0.063(7) 0.169(11) 0.098(9) -0.017(9) -0.006(7) 0.006(8) C39B 0.093(8) 0.135(10) 0.105(9) 0.045(8) -0.041(7) 0.014(8) O1A 0.0444(13) 0.0626(15) 0.0531(14) 0.0026(12) 0.0057(12) 0.0056(12) C40A 0.042(2) 0.059(2) 0.090(3) -0.001(2) 0.006(2) 0.003(2) C41A 0.051(2) 0.073(3) 0.051(2) 0.005(2) 0.002(2) 0.003(2) O2A 0.0655(16) 0.0615(17) 0.0857(19) -0.0045(15) 0.0196(15) 0.0038(14) O3A 0.0493(15) 0.0775(18) 0.105(2) 0.0042(16) 0.0223(15) 0.0016(14) C42A 0.049(2) 0.104(3) 0.095(3) -0.009(3) 0.022(2) 0.011(2) C43A 0.102(4) 0.158(5) 0.098(4) -0.019(4) 0.025(3) 0.021(4) C44A 0.074(3) 0.104(4) 0.123(4) 0.002(3) 0.005(3) 0.033(3) C45A 0.058(3) 0.133(5) 0.199(6) -0.008(4) 0.048(3) -0.009(3) C46A 0.044(2) 0.099(3) 0.087(3) 0.021(3) 0.015(2) -0.005(2) C47A 0.059(6) 0.133(9) 0.226(12) -0.005(9) 0.028(7) -0.046(6) C48A 0.052(5) 0.144(8) 0.120(7) 0.051(7) 0.003(5) -0.003(6) C49A 0.046(5) 0.228(11) 0.095(6) 0.020(7) 0.045(5) 0.004(6) C47B 0.073(6) 0.169(10) 0.159(10) 0.025(9) 0.046(7) 0.025(7) C48B 0.046(5) 0.183(10) 0.137(9) 0.063(8) 0.002(6) -0.013(6) C49B 0.051(5) 0.129(8) 0.179(10) 0.054(7) 0.022(6) -0.017(6) O4A 0.0434(13) 0.0524(14) 0.0583(15) -0.0045(12) 0.0140(12) 0.0010(12) C50A 0.060(2) 0.089(3) 0.051(2) -0.009(2) 0.005(2) 0.023(2) C51A 0.056(2) 0.077(3) 0.052(2) 0.003(2) 0.006(2) 0.008(2) O5A 0.090(4) 0.118(5) 0.064(4) -0.005(4) -0.007(3) 0.035(4) O6A 0.076(3) 0.088(4) 0.074(4) -0.003(3) -0.008(3) 0.033(3) C52A 0.075(5) 0.103(5) 0.096(5) 0.007(5) -0.011(5) 0.033(5) C53A 0.061(6) 0.145(9) 0.163(10) 0.033(8) 0.018(6) 0.029(6) C54A 0.151(8) 0.177(9) 0.158(10) -0.012(8) -0.037(8) 0.096(8) C55A 0.141(9) 0.116(8) 0.149(9) 0.053(7) -0.006(8) 0.016(7) O5B 0.057(4) 0.068(4) 0.100(5) -0.021(4) -0.018(4) 0.009(3) O6B 0.061(3) 0.076(4) 0.071(3) 0.006(3) 0.000(3) 0.021(3) C52B 0.071(5) 0.102(5) 0.093(5) 0.013(5) -0.011(5) 0.033(5) C53B 0.082(7) 0.095(7) 0.136(8) 0.007(7) 0.014(7) 0.015(6) C54B 0.098(7) 0.077(6) 0.138(8) 0.042(6) 0.007(6) 0.030(5) C55B 0.114(7) 0.094(7) 0.100(7) 0.032(6) -0.001(6) 0.030(6) C56A 0.091(3) 0.052(2) 0.098(3) 0.007(2) 0.061(2) 0.008(2) C57A 0.124(6) 0.105(7) 0.056(5) 0.009(5) 0.065(5) 0.009(6) C58A 0.092(6) 0.141(8) 0.128(7) -0.002(7) 0.072(5) -0.049(6) C59A 0.189(7) 0.065(6) 0.229(8) 0.007(6) 0.169(6) -0.039(6) C57B 0.171(8) 0.078(7) 0.135(7) -0.009(6) 0.111(6) 0.006(7) C58B 0.083(6) 0.140(8) 0.134(7) 0.036(7) 0.050(6) -0.036(6) C59B 0.085(5) 0.070(6) 0.104(6) -0.005(5) 0.063(5) -0.039(5) O7A 0.0442(13) 0.0668(16) 0.0395(13) 0.0070(12) 0.0088(12) 0.0060(12) C60A 0.049(2) 0.066(2) 0.047(2) 0.0054(19) 0.0138(18) 0.0101(19) C61A 0.046(2) 0.067(3) 0.057(2) -0.007(2) 0.006(2) 0.008(2) O8A 0.0490(15) 0.119(2) 0.0589(16) 0.0170(16) 0.0125(13) -0.0016(15) O9A 0.0457(14) 0.0771(17) 0.0670(16) 0.0111(14) 0.0132(13) 0.0065(13) C62A 0.051(2) 0.101(3) 0.078(3) 0.017(3) 0.030(2) 0.000(2) C63A 0.102(3) 0.152(5) 0.119(4) -0.039(4) 0.056(3) -0.010(4) C64A 0.048(3) 0.157(5) 0.121(4) 0.027(4) 0.010(3) -0.001(3) C65A 0.098(3) 0.114(4) 0.134(4) 0.044(3) 0.040(3) -0.003(3) C66A 0.058(2) 0.083(3) 0.072(3) -0.004(2) 0.021(2) 0.012(2) C67A 0.097(3) 0.092(3) 0.132(4) -0.010(3) 0.052(3) 0.023(3) C68A 0.059(3) 0.204(6) 0.109(4) 0.013(4) 0.015(3) 0.047(3) C69A 0.064(3) 0.105(4) 0.147(4) 0.003(3) 0.047(3) -0.006(3) O10A 0.0465(14) 0.0505(14) 0.0645(15) 0.0056(12) 0.0118(12) -0.0020(12) C70A 0.057(2) 0.052(2) 0.107(3) 0.004(2) 0.007(2) -0.011(2) C71A 0.053(2) 0.066(3) 0.081(3) -0.007(2) 0.013(2) -0.013(2) O11A 0.0678(18) 0.0702(19) 0.144(3) -0.006(2) -0.0127(19) 0.0069(17) O12A 0.0749(18) 0.097(2) 0.092(2) -0.0181(18) 0.0112(17) -0.0235(17) C72A 0.094(4) 0.152(5) 0.069(4) 0.002(4) -0.010(3) -0.047(4) C73A 0.153(6) 0.191(7) 0.111(5) -0.034(5) 0.002(5) -0.086(5) C74A 0.069(4) 0.222(7) 0.117(5) 0.019(5) 0.002(4) 0.001(5) C75A 0.131(5) 0.215(7) 0.095(5) 0.040(5) -0.005(4) -0.042(5) C72B 0.091(9) 0.168(10) 0.078(9) -0.002(9) -0.012(9) -0.033(10) C73B 0.130(14) 0.196(15) 0.098(14) -0.004(14) -0.005(13) -0.039(14) C74B 0.063(14) 0.170(16) 0.112(15) 0.013(15) -0.027(13) -0.001(14) C75B 0.112(17) 0.20(2) 0.107(17) 0.019(17) -0.030(16) -0.006(18) C76A 0.056(2) 0.065(3) 0.086(3) 0.018(2) 0.007(2) 0.016(2) C77A 0.067(5) 0.091(6) 0.112(7) 0.043(5) 0.017(5) 0.024(5) C78A 0.048(5) 0.131(7) 0.174(8) 0.060(7) 0.044(5) 0.036(5) C79A 0.121(7) 0.161(9) 0.121(8) -0.016(7) -0.038(7) 0.064(7) C77B 0.096(7) 0.160(8) 0.108(7) 0.091(6) 0.010(6) 0.039(6) C78B 0.061(5) 0.108(7) 0.166(9) 0.047(7) 0.011(6) 0.028(5) C79B 0.104(7) 0.149(8) 0.159(9) -0.055(7) -0.028(7) 0.077(6) O13A 0.0477(14) 0.0578(15) 0.0636(15) 0.0183(13) 0.0114(12) 0.0055(12) C80A 0.047(2) 0.080(3) 0.076(3) 0.019(2) 0.017(2) 0.004(2) C81A 0.056(2) 0.080(3) 0.079(3) 0.022(2) 0.023(2) 0.002(2) O14A 0.105(4) 0.111(5) 0.113(5) 0.009(4) 0.050(4) -0.028(4) O15A 0.038(3) 0.112(4) 0.091(4) 0.012(3) 0.012(3) 0.001(3) C82A 0.045(4) 0.117(5) 0.111(5) 0.024(5) 0.032(4) -0.002(4) C83A 0.087(6) 0.120(7) 0.136(8) 0.055(6) 0.017(6) -0.021(6) C84A 0.059(5) 0.134(8) 0.133(8) 0.028(7) 0.038(5) 0.032(6) C85A 0.061(5) 0.180(9) 0.168(9) 0.001(8) 0.045(6) -0.034(6) O14B 0.103(4) 0.052(4) 0.182(6) -0.013(4) 0.104(4) -0.007(3) O15B 0.041(3) 0.107(4) 0.095(4) 0.011(3) 0.022(3) -0.003(3) C82B 0.053(4) 0.117(5) 0.113(5) 0.013(5) 0.030(5) 0.000(5) C83B 0.087(6) 0.134(8) 0.130(8) 0.029(7) 0.052(6) -0.018(6) C84B 0.066(6) 0.146(8) 0.169(9) 0.074(7) 0.034(6) 0.015(6) C85B 0.107(7) 0.147(9) 0.185(10) -0.007(8) 0.068(7) -0.051(7) C1C 0.051(2) 0.047(2) 0.057(2) -0.0040(19) 0.0046(19) -0.0027(19) C2C 0.056(2) 0.058(2) 0.064(3) 0.005(2) 0.002(2) 0.001(2) C3C 0.049(2) 0.055(2) 0.063(2) -0.008(2) 0.009(2) -0.004(2) C4C 0.055(2) 0.056(2) 0.060(2) -0.012(2) 0.017(2) -0.009(2) C5C 0.044(2) 0.048(2) 0.052(2) -0.0077(19) 0.0063(18) -0.0061(18) C6C 0.041(2) 0.050(2) 0.061(2) -0.010(2) 0.0078(19) -0.0039(19) C7C 0.057(2) 0.064(2) 0.045(2) -0.006(2) 0.0049(19) 0.000(2) C8C 0.050(2) 0.053(2) 0.038(2) 0.0012(18) 0.0075(17) -0.0049(19) C9C 0.050(2) 0.062(2) 0.051(2) 0.0031(19) 0.0128(19) 0.001(2) C10C 0.042(2) 0.069(3) 0.045(2) 0.0078(19) 0.0036(18) -0.001(2) C11C 0.051(2) 0.052(2) 0.048(2) 0.0014(19) 0.0056(18) -0.0081(19) C12C 0.046(2) 0.052(2) 0.038(2) 0.0027(17) 0.0057(17) -0.0007(18) C13C 0.0369(19) 0.057(2) 0.039(2) 0.0061(18) 0.0069(17) -0.0027(19) C14C 0.052(2) 0.064(2) 0.045(2) 0.0004(19) 0.0015(19) -0.001(2) C15C 0.043(2) 0.052(2) 0.046(2) 0.0061(18) 0.0075(18) 0.0004(18) C16C 0.055(2) 0.057(2) 0.037(2) 0.0048(18) 0.0077(18) -0.007(2) C17C 0.045(2) 0.056(2) 0.043(2) 0.0030(18) 0.0124(18) 0.0000(18) C18C 0.059(2) 0.054(2) 0.040(2) -0.0027(18) 0.0078(19) -0.002(2) C19C 0.050(2) 0.043(2) 0.046(2) 0.0014(17) 0.0157(18) -0.0033(18) C20C 0.045(2) 0.040(2) 0.062(2) 0.0008(19) 0.0136(19) -0.0008(18) C21C 0.065(2) 0.053(2) 0.052(2) 0.0061(19) 0.018(2) 0.000(2) C22C 0.061(2) 0.056(2) 0.039(2) 0.0015(18) 0.0126(19) -0.010(2) C23C 0.070(3) 0.048(2) 0.053(2) -0.0012(19) 0.010(2) -0.014(2) C24C 0.058(2) 0.066(3) 0.050(2) -0.010(2) 0.007(2) -0.014(2) C25C 0.064(2) 0.062(3) 0.054(2) -0.002(2) 0.006(2) -0.004(2) C26C 0.058(2) 0.059(2) 0.037(2) 0.0023(18) 0.0103(18) -0.007(2) C27C 0.047(2) 0.064(2) 0.039(2) -0.0024(19) 0.0099(18) -0.009(2) C28C 0.072(2) 0.062(3) 0.052(2) 0.010(2) 0.017(2) -0.004(2) C29C 0.060(2) 0.050(2) 0.055(2) 0.0162(19) 0.012(2) -0.001(2) C30C 0.067(2) 0.063(3) 0.055(2) 0.013(2) 0.007(2) -0.011(2) C31C 0.071(3) 0.067(3) 0.062(3) 0.019(2) 0.007(2) 0.007(2) C32C 0.064(2) 0.059(2) 0.061(2) 0.008(2) 0.021(2) 0.005(2) C33C 0.045(2) 0.056(2) 0.062(2) 0.013(2) 0.0114(19) -0.0020(19) C34C 0.049(2) 0.053(2) 0.057(2) 0.0210(19) 0.0156(19) -0.0013(19) C35C 0.060(2) 0.064(3) 0.061(2) 0.004(2) 0.014(2) -0.003(2) C36C 0.052(2) 0.072(3) 0.089(3) -0.011(2) 0.017(2) 0.004(2) C37C 0.079(6) 0.131(8) 0.098(7) -0.048(6) 0.019(5) 0.030(6) C38C 0.083(6) 0.204(10) 0.160(9) 0.089(8) 0.046(6) 0.084(6) C39C 0.048(5) 0.142(8) 0.190(10) -0.072(8) -0.009(6) 0.015(6) C37D 0.079(7) 0.153(10) 0.128(8) 0.000(8) 0.036(6) 0.013(7) C38D 0.061(6) 0.091(7) 0.158(9) -0.018(7) 0.021(6) 0.028(5) C39D 0.049(5) 0.146(9) 0.155(9) -0.078(7) -0.034(6) 0.009(6) O1C 0.0457(14) 0.0582(15) 0.0665(16) -0.0050(13) 0.0089(13) -0.0004(13) C40C 0.048(2) 0.078(3) 0.087(3) -0.011(2) 0.000(2) -0.003(2) C41C 0.055(3) 0.087(3) 0.125(4) 0.023(3) 0.001(3) -0.009(3) O2C 0.064(3) 0.052(3) 0.131(5) 0.001(3) 0.012(4) 0.013(3) O3C 0.066(4) 0.124(5) 0.137(5) -0.002(4) -0.014(4) -0.015(4) C42C 0.079(5) 0.138(6) 0.157(6) 0.017(6) -0.013(5) -0.013(5) C43C 0.113(8) 0.154(10) 0.213(11) 0.035(9) -0.004(9) 0.027(8) C44C 0.071(7) 0.201(11) 0.189(11) -0.013(10) -0.016(8) -0.045(8) C45C 0.136(9) 0.215(11) 0.169(10) 0.064(9) -0.042(8) -0.015(9) O2D 0.095(6) 0.162(7) 0.284(10) 0.127(7) -0.067(6) -0.029(5) O3D 0.050(4) 0.113(5) 0.139(5) -0.005(4) -0.003(4) -0.001(4) C42D 0.075(5) 0.130(6) 0.158(6) 0.014(6) -0.009(5) -0.007(5) C43D 0.071(7) 0.146(9) 0.223(12) 0.033(9) -0.005(8) 0.020(7) C44D 0.155(10) 0.181(11) 0.176(11) -0.008(10) -0.054(9) -0.044(9) C45D 0.137(10) 0.183(12) 0.203(12) 0.075(10) -0.050(9) 0.001(9) C46C 0.042(2) 0.081(3) 0.073(3) 0.010(2) 0.011(2) -0.005(2) C47C 0.042(5) 0.109(7) 0.120(7) 0.018(6) 0.015(5) 0.009(5) C48C 0.052(5) 0.102(7) 0.133(8) 0.007(6) 0.029(5) -0.009(5) C49C 0.057(5) 0.216(11) 0.087(7) 0.012(7) 0.029(5) -0.002(7) C47D 0.070(6) 0.104(8) 0.238(12) 0.014(8) 0.066(7) 0.023(6) C48D 0.047(5) 0.169(10) 0.124(9) -0.008(8) -0.006(6) -0.021(6) C49D 0.053(5) 0.175(10) 0.093(6) 0.053(6) 0.041(5) 0.025(6) O4C 0.0456(14) 0.0679(16) 0.0454(14) 0.0032(12) 0.0070(12) -0.0044(13) C50C 0.050(2) 0.077(3) 0.060(3) -0.009(2) -0.001(2) 0.000(2) C51C 0.053(2) 0.085(3) 0.060(3) -0.003(2) 0.006(2) 0.001(2) O5C 0.084(2) 0.176(3) 0.101(2) -0.040(2) -0.007(2) 0.055(2) O6C 0.0587(17) 0.126(2) 0.0715(19) -0.0016(18) -0.0087(15) 0.0197(17) C52C 0.058(3) 0.154(4) 0.109(4) 0.023(3) -0.003(3) 0.034(3) C53C 0.128(8) 0.172(9) 0.156(9) 0.102(8) 0.033(7) 0.057(8) C54C 0.034(5) 0.173(10) 0.164(10) 0.016(8) 0.009(6) -0.002(6) C55C 0.145(9) 0.219(12) 0.135(9) 0.035(9) -0.063(8) 0.065(9) C53D 0.121(8) 0.145(8) 0.150(10) 0.082(8) 0.012(8) 0.057(7) C54D 0.049(6) 0.247(13) 0.161(10) 0.055(10) 0.018(7) -0.010(8) C55D 0.131(9) 0.198(11) 0.113(8) 0.057(8) -0.028(7) 0.066(8) C56C 0.056(2) 0.063(2) 0.044(2) 0.0027(19) 0.0083(19) -0.011(2) C57C 0.100(3) 0.079(3) 0.084(3) 0.019(3) 0.002(3) -0.034(3) C58C 0.072(3) 0.117(4) 0.111(4) -0.015(3) 0.033(3) -0.016(3) C59C 0.103(3) 0.102(3) 0.060(3) -0.010(3) 0.013(3) -0.044(3) O7C 0.0496(14) 0.0527(15) 0.0703(16) -0.0009(13) 0.0119(13) -0.0039(13) C60C 0.053(2) 0.069(3) 0.081(3) 0.006(2) 0.017(2) -0.005(2) C61C 0.058(2) 0.079(3) 0.064(3) 0.007(2) 0.007(2) 0.004(2) O8C 0.0673(18) 0.090(2) 0.120(2) 0.0225(19) 0.0174(17) -0.0145(17) O9C 0.0547(16) 0.099(2) 0.093(2) 0.0114(17) 0.0183(15) -0.0037(16) C62C 0.055(3) 0.139(4) 0.096(3) 0.029(3) 0.017(3) -0.011(3) C63C 0.096(4) 0.249(7) 0.121(4) 0.085(4) 0.031(3) -0.003(4) C64C 0.095(4) 0.170(5) 0.135(5) 0.012(4) 0.007(4) -0.048(4) C65C 0.066(3) 0.195(6) 0.184(6) 0.049(5) 0.036(4) 0.015(4) C66C 0.055(2) 0.086(3) 0.085(3) -0.012(3) -0.002(2) -0.009(2) C67C 0.092(4) 0.219(6) 0.116(4) -0.065(4) -0.010(3) -0.035(4) C68C 0.052(3) 0.122(5) 0.283(8) -0.006(5) -0.014(4) 0.007(3) C69C 0.074(3) 0.195(6) 0.149(5) 0.027(5) 0.027(3) -0.042(4) O10C 0.0626(15) 0.0653(16) 0.0593(15) 0.0122(13) 0.0190(13) -0.0033(13) C70C 0.096(5) 0.141(6) 0.053(4) 0.005(4) 0.050(4) -0.027(5) C71C 0.091(5) 0.204(6) 0.083(5) 0.009(5) 0.034(5) -0.034(5) O11C 0.153(6) 0.234(8) 0.133(6) 0.004(6) 0.087(5) -0.026(6) O12C 0.103(4) 0.196(5) 0.073(3) 0.026(4) 0.055(3) -0.020(4) C72C 0.132(6) 0.183(7) 0.109(6) 0.042(6) 0.077(5) -0.016(6) C73C 0.090(8) 0.353(16) 0.165(10) 0.070(11) 0.043(8) 0.005(10) C74C 0.194(11) 0.276(14) 0.103(8) 0.001(10) 0.046(8) -0.042(11) C75C 0.275(11) 0.214(12) 0.201(11) 0.042(10) 0.107(10) -0.049(11) C70D 0.087(5) 0.121(6) 0.039(4) 0.025(4) 0.032(4) -0.011(5) C71D 0.087(5) 0.188(6) 0.059(4) 0.012(5) 0.027(4) -0.038(5) O11D 0.160(6) 0.191(7) 0.137(6) 0.050(5) 0.069(5) 0.014(6) O12D 0.102(4) 0.157(5) 0.075(4) 0.040(4) 0.037(3) -0.030(4) C72D 0.162(6) 0.170(7) 0.085(5) 0.059(5) 0.065(5) -0.008(6) C73D 0.067(6) 0.198(10) 0.150(9) 0.048(8) 0.050(6) -0.017(7) C74D 0.273(12) 0.125(9) 0.180(10) 0.050(8) 0.121(9) -0.008(10) C75D 0.206(10) 0.219(11) 0.082(7) 0.014(8) 0.031(8) -0.083(9) C76C 0.070(3) 0.092(3) 0.081(3) 0.031(3) 0.010(2) 0.023(2) C77C 0.184(9) 0.154(9) 0.178(11) -0.051(8) -0.060(9) 0.123(7) C78C 0.081(7) 0.168(9) 0.144(9) 0.063(8) 0.011(7) 0.005(7) C79C 0.135(8) 0.115(7) 0.110(7) 0.045(6) 0.014(7) 0.072(6) C77D 0.066(5) 0.115(7) 0.110(7) 0.013(6) 0.004(5) 0.045(5) C78D 0.122(8) 0.177(9) 0.236(10) 0.157(8) 0.082(8) 0.057(7) C79D 0.064(6) 0.207(11) 0.100(8) -0.035(8) -0.018(6) 0.040(7) O13C 0.0485(14) 0.0735(17) 0.0694(16) 0.0186(14) 0.0136(13) 0.0052(13) C80C 0.053(2) 0.127(4) 0.076(3) 0.008(3) 0.025(2) -0.009(3) C81C 0.057(4) 0.107(6) 0.095(5) 0.006(5) 0.031(4) 0.004(5) O14C 0.087(4) 0.174(7) 0.140(6) -0.032(5) 0.037(4) -0.045(5) O15C 0.075(3) 0.126(4) 0.135(4) 0.017(4) 0.033(3) -0.024(3) C82C 0.085(5) 0.146(6) 0.177(6) 0.021(6) 0.038(5) -0.031(5) C83C 0.056(6) 0.158(9) 0.208(11) 0.030(9) -0.015(7) -0.004(7) C84C 0.128(8) 0.251(14) 0.263(13) -0.021(12) 0.107(9) -0.068(9) C85C 0.134(8) 0.131(8) 0.229(11) 0.040(9) 0.036(8) -0.034(8) C81D 0.064(5) 0.111(6) 0.096(6) 0.005(5) 0.030(5) -0.010(5) O14D 0.064(4) 0.167(6) 0.078(4) 0.018(4) 0.012(3) -0.035(4) O15D 0.066(3) 0.114(4) 0.125(4) 0.038(4) 0.039(3) -0.012(3) C82D 0.081(5) 0.136(6) 0.168(6) 0.019(6) 0.041(5) -0.038(5) C83D 0.141(9) 0.180(10) 0.239(11) 0.065(9) 0.069(9) -0.036(8) C84D 0.090(8) 0.164(10) 0.216(12) 0.027(10) 0.019(8) 0.007(8) C85D 0.157(9) 0.185(11) 0.255(14) -0.037(11) 0.056(10) -0.099(9) _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 I1A I2A 2.92(4) . ? I2A I3A 2.92(5) . ? I1B I2B 2.94(4) . ? I2B I3B 2.94(5) . ? I1C I2C 2.92(4) . ? I2C I3C 2.92(5) . ? I1D I2D 2.92(4) . ? I2D I3D 2.92(6) . ? I1E I2E 2.92(9) . ? I2E I3E 2.92(11) . ? I4A I5A 2.96(2) . ? I5A I6A 2.95(4) . ? I4B I5B 2.97(3) . ? I5B I6B 2.95(5) . ? I4C I5C 2.94(3) . ? I5C I6C 2.96(3) . ? I4D I5D 2.95(3) . ? I5D I6D 2.95(2) . ? I4E I5E 2.95(3) . ? I5E I6E 2.96(4) . ? I4F I5F 2.95(7) . ? I5F I6F 2.95(13) . ? N1A C86A 1.48(4) . ? N1A H1A 0.8904 . ? N1A H1B 0.8902 . ? N1A H1C 0.8899 . ? C86A C87A 1.48(3) . ? C86A H86A 0.9701 . ? C86A H86B 0.9699 . ? C87A C88A 1.48(5) . ? C87A H87A 0.9699 . ? C87A H87B 0.9701 . ? C88A C89A 1.50(4) . ? C88A H88A 0.9699 . ? C88A H88B 0.9701 . ? C89A H89A 0.9598 . ? C89A H89B 0.9600 . ? C89A H89C 0.9601 . ? N1B C86B 1.48(2) . ? N1B H1D 0.8895 . ? N1B H1E 0.8900 . ? N1B H1F 0.8903 . ? C86B C87B 1.456(18) . ? C86B H86C 0.9700 . ? C86B H86D 0.9702 . ? C87B C88B 1.49(2) . ? C87B H87C 0.9702 . ? C87B H87D 0.9700 . ? C88B C89B 1.48(2) . ? C88B H88C 0.9700 . ? C88B H88D 0.9702 . ? C89B H89D 0.9607 . ? C89B H89E 0.9601 . ? C89B H89F 0.9600 . ? C1A C2A 1.38(4) . ? C1A C6A 1.407(11) . ? C1A C35A 1.52(2) . ? C2A C3A 1.39(3) . ? C2A H2A 0.9299 . ? C3A C4A 1.399(12) . ? C3A C36A 1.53(3) . ? C3A C36B 1.53(3) . ? C4A C5A 1.38(3) . ? C4A H4A 0.9306 . ? C5A C6A 1.39(2) . ? C5A C7A 1.514(10) . ? C6A O1A 1.40(2) . ? C7A C8A 1.530(14) . ? C7A H7A1 0.9702 . ? C7A H7A2 0.9705 . ? C8A C13A 1.39(2) . ? C8A C9A 1.39(4) . ? C9A C10A 1.389(18) . ? C9A H9A 0.9307 . ? C10A C11A 1.39(3) . ? C10A C46A 1.52(4) . ? C11A C12A 1.38(4) . ? C11A H11A 0.9297 . ? C12A C13A 1.388(17) . ? C12A C14A 1.51(2) . ? C13A O4A 1.39(2) . ? C14A C15A 1.512(8) . ? C14A H14A 0.9699 . ? C14A H14B 0.9700 . ? C15A C20A 1.39(2) . ? C15A C16A 1.38(3) . ? C16A C17A 1.405(11) . ? C16A H16A 0.9304 . ? C17A C18A 1.38(3) . ? C17A C56A 1.53(3) . ? C18A C19A 1.39(4) . ? C18A H18A 0.9297 . ? C19A C20A 1.393(12) . ? C19A C21A 1.51(2) . ? C20A O7A 1.40(2) . ? C21A C22A 1.52(3) . ? C21A H21A 0.9696 . ? C21A H21B 0.9702 . ? C22A C23A 1.38(5) . ? C22A C27A 1.40(2) . ? C23A C24A 1.38(3) . ? C23A H23A 0.9299 . ? C24A C25A 1.39(3) . ? C24A C66A 1.54(5) . ? C25A C26A 1.38(5) . ? C25A H25A 0.9301 . ? C26A C27A 1.38(3) . ? C26A C28A 1.52(3) . ? C27A O10A 1.41(3) . ? C28A C29A 1.520(18) . ? C28A H28A 0.9697 . ? C28A H28B 0.9701 . ? C29A C30A 1.39(4) . ? C29A C34A 1.40(2) . ? C30A C31A 1.38(2) . ? C30A H30A 0.9294 . ? C31A C32A 1.39(2) . ? C31A C76A 1.53(3) . ? C32A C33A 1.40(3) . ? C32A H32A 0.9306 . ? C33A C34A 1.376(18) . ? C33A C35A 1.52(2) . ? C34A O13A 1.42(2) . ? C35A H35A 0.9700 . ? C35A H35B 0.9704 . ? C36A C39A 1.53(2) . ? C36A C37A 1.533(15) . ? C36A C38A 1.53(2) . ? C37A H37A 0.9594 . ? C37A H37B 0.9603 . ? C37A H37C 0.9608 . ? C38A H38A 0.9598 . ? C38A H38B 0.9594 . ? C38A H38C 0.9607 . ? C39A H39A 0.9598 . ? C39A H39B 0.9608 . ? C39A H39C 0.9603 . ? C36B C38B 1.53(4) . ? C36B C39B 1.534(4) . ? C36B C37B 1.534(4) . ? C37B H37D 0.9596 . ? C37B H37E 0.9607 . ? C37B H37F 0.9600 . ? C38B H38D 0.9601 . ? C38B H38E 0.9600 . ? C38B H38F 0.9606 . ? C39B H39D 0.9596 . ? C39B H39E 0.9599 . ? C39B H39F 0.9608 . ? O1A C40A 1.42(4) . ? C40A C41A 1.51(2) . ? C40A H40A 0.9709 . ? C40A H40B 0.9701 . ? C41A O2A 1.195(14) . ? C41A O3A 1.33(3) . ? O3A C42A 1.47(3) . ? C42A C43A 1.501(19) . ? C42A C45A 1.50(4) . ? C42A C44A 1.531(8) . ? C43A H43A 0.9605 . ? C43A H43B 0.9593 . ? C43A H43C 0.9600 . ? C44A H44A 0.9606 . ? C44A H44B 0.9593 . ? C44A H44C 0.9604 . ? C45A H45A 0.9605 . ? C45A H45B 0.9600 . ? C45A H45C 0.9593 . ? C46A C48A 1.53(3) . ? C46A C48B 1.53(3) . ? C46A C47A 1.53(2) . ? C46A C49B 1.529(18) . ? C46A C49A 1.529(19) . ? C46A C47B 1.529(18) . ? C47A H47A 0.9601 . ? C47A H47B 0.9598 . ? C47A H47C 0.9602 . ? C48A H48A 0.9603 . ? C48A H48B 0.9602 . ? C48A H48C 0.9597 . ? C49A H49A 0.9602 . ? C49A H49B 0.9601 . ? C49A H49C 0.9603 . ? C47B H47D 0.9606 . ? C47B H47E 0.9602 . ? C47B H47F 0.9601 . ? C48B H48D 0.9601 . ? C48B H48E 0.9596 . ? C48B H48F 0.9601 . ? C49B H49D 0.9606 . ? C49B H49E 0.9595 . ? C49B H49F 0.9601 . ? O4A C50A 1.42(2) . ? C50A C51A 1.48(3) . ? C50A H50A 0.9698 . ? C50A H50B 0.9707 . ? C51A O5B 1.21(3) . ? C51A O5A 1.21(2) . ? C51A O6A 1.33(2) . ? C51A O6B 1.329(11) . ? O6A C52A 1.49(4) . ? C52A C54A 1.503(19) . ? C52A C55A 1.50(3) . ? C52A C53A 1.51(6) . ? C53A H53A 0.9599 . ? C53A H53B 0.9600 . ? C53A H53C 0.9596 . ? C54A H54A 0.9599 . ? C54A H54B 0.9608 . ? C54A H54C 0.9599 . ? C55A H55A 0.9608 . ? C55A H55B 0.9595 . ? C55A H55C 0.9601 . ? O6B C52B 1.49(4) . ? C52B C54B 1.505(15) . ? C52B C55B 1.507(13) . ? C52B C53B 1.51(6) . ? C53B H53D 0.9600 . ? C53B H53E 0.9600 . ? C53B H53F 0.9601 . ? C54B H54D 0.9602 . ? C54B H54E 0.9600 . ? C54B H51F 0.9599 . ? C55B H55D 0.9602 . ? C55B H55E 0.9601 . ? C55B H55F 0.9601 . ? C56A C59A 1.52(3) . ? C56A C57A 1.52(3) . ? C56A C57B 1.519(7) . ? C56A C58B 1.52(6) . ? C56A C58A 1.53(5) . ? C56A C59B 1.53(2) . ? C57A H57A 0.9601 . ? C57A H57B 0.9600 . ? C57A H57C 0.9596 . ? C58A H58A 0.9602 . ? C58A H58B 0.9595 . ? C58A H58C 0.9607 . ? C59A H59A 0.9605 . ? C59A H59B 0.9595 . ? C59A H59C 0.9601 . ? C57B H57D 0.9608 . ? C57B H57E 0.9597 . ? C57B H57F 0.9599 . ? C58B H58D 0.9599 . ? C58B H58E 0.9598 . ? C58B H58F 0.9598 . ? C59B H59D 0.9608 . ? C59B H59E 0.9599 . ? C59B H59F 0.9597 . ? O7A C60A 1.43(5) . ? C60A C61A 1.48(3) . ? C60A H60A 0.9698 . ? C60A H60B 0.9705 . ? C61A O8A 1.207(13) . ? C61A O9A 1.33(3) . ? O9A C62A 1.49(4) . ? C62A C65A 1.499(6) . ? C62A C64A 1.51(5) . ? C62A C63A 1.509(10) . ? C63A H63A 0.9599 . ? C63A H63B 0.9597 . ? C63A H63C 0.9605 . ? C64A H64A 0.9599 . ? C64A H64B 0.9601 . ? C64A H64C 0.9598 . ? C65A H65A 0.9605 . ? C65A H65B 0.9598 . ? C65A H65C 0.9601 . ? C66A C67A 1.527(5) . ? C66A C69A 1.53(2) . ? C66A C68A 1.53(3) . ? C67A H67A 0.9602 . ? C67A H67B 0.9605 . ? C67A H67C 0.9596 . ? C68A H68A 0.9601 . ? C68A H68B 0.9596 . ? C68A H68C 0.9601 . ? C69A H69A 0.9601 . ? C69A H69B 0.9596 . ? C69A H69C 0.9605 . ? O10A C70A 1.41(3) . ? C70A C71A 1.50(5) . ? C70A H70A 0.9693 . ? C70A H70B 0.9701 . ? C71A O11A 1.174(11) . ? C71A O12A 1.32(3) . ? O12A C72A 1.48(5) . ? O12A C72B 1.56(6) . ? C72A C74A 1.52(5) . ? C72A C75A 1.52(3) . ? C72A C73A 1.53(3) . ? C73A H73A 0.9593 . ? C73A H73B 0.9600 . ? C73A H73C 0.9607 . ? C74A H74A 0.9600 . ? C74A H74B 0.9605 . ? C74A H74C 0.9606 . ? C75A H75A 0.9593 . ? C75A H75B 0.9606 . ? C75A H75C 0.9605 . ? C72B C75B 1.52(3) . ? C72B C74B 1.52(8) . ? C72B C73B 1.53(3) . ? C73B H73D 0.9595 . ? C73B H73E 0.9602 . ? C73B H73F 0.9603 . ? C74B H74D 0.9600 . ? C74B H74E 0.9608 . ? C74B H74F 0.9600 . ? C75B H75D 0.9596 . ? C75B H75E 0.9602 . ? C75B H75F 0.9605 . ? C76A C79A 1.505(15) . ? C76A C78A 1.50(5) . ? C76A C77B 1.51(2) . ? C76A C79B 1.51(3) . ? C76A C77A 1.513(18) . ? C76A C78B 1.52(4) . ? C77A H77A 0.9597 . ? C77A H77B 0.9604 . ? C77A H77C 0.9600 . ? C78A H78A 0.9604 . ? C78A H78B 0.9603 . ? C78A H78C 0.9599 . ? C79A H79A 0.9597 . ? C79A H79B 0.9600 . ? C79A H79C 0.9602 . ? C77B H77D 0.9594 . ? C77B H77E 0.9607 . ? C77B H77F 0.9603 . ? C78B H78D 0.9599 . ? C78B H78E 0.9595 . ? C78B H78F 0.9601 . ? C79B H79D 0.9599 . ? C79B H79E 0.9602 . ? C79B H79F 0.9608 . ? O13A C80A 1.42(4) . ? C80A C81A 1.50(4) . ? C80A H80A 0.9705 . ? C80A H80B 0.9697 . ? C81A O14B 1.201(6) . ? C81A O14A 1.202(16) . ? C81A O15A 1.32(5) . ? C81A O15B 1.32(4) . ? O15A C82A 1.50(5) . ? C82A C83A 1.510(19) . ? C82A C84A 1.51(2) . ? C82A C85A 1.51(6) . ? C83A H83A 0.9610 . ? C83A H83B 0.9596 . ? C83A H83C 0.9596 . ? C84A H84A 0.9602 . ? C84A H84B 0.9595 . ? C84A H84C 0.9609 . ? C85A H85A 0.9601 . ? C85A H85B 0.9596 . ? C85A H85C 0.9597 . ? O15B C82B 1.50(6) . ? C82B C83B 1.51(4) . ? C82B C85B 1.51(5) . ? C82B C84B 1.51(5) . ? C83B H83D 0.9596 . ? C83B H83E 0.9605 . ? C83B H83F 0.9596 . ? C84B H84D 0.9603 . ? C84B H84E 0.9597 . ? C84B H84F 0.9606 . ? C85B H85D 0.9596 . ? C85B H85E 0.9596 . ? C85B H85F 0.9604 . ? C1C C6C 1.387(6) . ? C1C C2C 1.390(10) . ? C1C C35C 1.531(8) . ? C2C C3C 1.383(7) . ? C2C H2C 0.9300 . ? C3C C4C 1.388(6) . ? C3C C36C 1.530(9) . ? C4C C5C 1.387(8) . ? C4C H4C 0.9298 . ? C5C C6C 1.399(7) . ? C5C C7C 1.511(6) . ? C6C O1C 1.400(7) . ? C7C C8C 1.514(6) . ? C7C H7C 0.9699 . ? C7C H7D 0.9699 . ? C8C C9C 1.380(12) . ? C8C C13C 1.399(8) . ? C9C C10C 1.390(8) . ? C9C H9C 0.9294 . ? C10C C11C 1.385(10) . ? C10C C46C 1.529(15) . ? C11C C12C 1.383(16) . ? C11C H11C 0.9306 . ? C12C C13C 1.388(9) . ? C12C C14C 1.516(11) . ? C13C O4C 1.394(9) . ? C14C C15C 1.516(8) . ? C14C H14C 0.9700 . ? C14C H14D 0.9703 . ? C15C C16C 1.385(17) . ? C15C C20C 1.390(11) . ? C16C C17C 1.392(10) . ? C16C H16C 0.9298 . ? C17C C18C 1.388(13) . ? C17C C56C 1.520(15) . ? C18C C19C 1.39(2) . ? C18C H18C 0.9306 . ? C19C C20C 1.387(11) . ? C19C C21C 1.521(12) . ? C20C O7C 1.402(12) . ? C21C C22C 1.518(16) . ? C21C H21C 0.9701 . ? C21C H21D 0.9706 . ? C22C C23C 1.38(3) . ? C22C C27C 1.399(14) . ? C23C C24C 1.388(18) . ? C23C H23C 0.9303 . ? C24C C25C 1.385(16) . ? C24C C66C 1.54(3) . ? C25C C26C 1.38(2) . ? C25C H25C 0.9297 . ? C26C C27C 1.399(14) . ? C26C C28C 1.517(14) . ? C27C O10C 1.399(17) . ? C28C C29C 1.529(8) . ? C28C H28C 0.9701 . ? C28C H28D 0.9703 . ? C29C C34C 1.384(12) . ? C29C C30C 1.388(18) . ? C30C C31C 1.404(8) . ? C30C H30C 0.9307 . ? C31C C32C 1.377(12) . ? C31C C76C 1.533(15) . ? C32C C33C 1.384(12) . ? C32C H32C 0.9296 . ? C33C C34C 1.393(6) . ? C33C C35C 1.519(10) . ? C34C O13C 1.405(10) . ? C35C H35C 0.9697 . ? C35C H35D 0.9701 . ? C36C C37D 1.514(9) . ? C36C C38C 1.515(9) . ? C36C C37C 1.521(7) . ? C36C C38D 1.532(8) . ? C36C C39D 1.537(12) . ? C36C C39C 1.540(12) . ? C37C H37G 0.9599 . ? C37C H37H 0.9607 . ? C37C H37I 0.9595 . ? C38C H38G 0.9602 . ? C38C H38H 0.9595 . ? C38C H38I 0.9607 . ? C39C H39G 0.9600 . ? C39C H39H 0.9594 . ? C39C H39I 0.9603 . ? C37D H37L 0.9609 . ? C37D H37M 0.9594 . ? C37D H37N 0.9602 . ? C38D H38L 0.9610 . ? C38D H38M 0.9598 . ? C38D H38N 0.9594 . ? C39D H39L 0.9598 . ? C39D H39M 0.9602 . ? C39D H39N 0.9594 . ? O1C C40C 1.424(10) . ? C40C C41C 1.466(10) . ? C40C H40C 0.9700 . ? C40C H40D 0.9696 . ? C41C O2D 1.194(6) . ? C41C O2C 1.198(6) . ? C41C O3D 1.341(9) . ? C41C O3C 1.341(9) . ? O3C C42C 1.502(9) . ? C42C C45C 1.522(9) . ? C42C C43C 1.523(10) . ? C42C C44C 1.528(9) . ? C43C H43D 0.9599 . ? C43C H43E 0.9604 . ? C43C H43F 0.9608 . ? C44C H44D 0.9598 . ? C44C H44E 0.9593 . ? C44C H44F 0.9606 . ? C45C H45D 0.9594 . ? C45C H45E 0.9607 . ? C45C H45F 0.9604 . ? O3D C42D 1.501(9) . ? C42D C45D 1.521(8) . ? C42D C43D 1.523(11) . ? C42D C44D 1.525(8) . ? C43D H43G 0.9600 . ? C43D H43H 0.9601 . ? C43D H43I 0.9608 . ? C44D H44G 0.9600 . ? C44D H44H 0.9594 . ? C44D H44I 0.9603 . ? C45D H45G 0.9594 . ? C45D H45H 0.9608 . ? C45D H45I 0.9601 . ? C46C C47D 1.515(18) . ? C46C C47C 1.522(17) . ? C46C C48C 1.529(14) . ? C46C C48D 1.530(17) . ? C46C C49C 1.536(11) . ? C46C C49D 1.539(10) . ? C47C H47G 0.9606 . ? C47C H47H 0.9600 . ? C47C H47I 0.9599 . ? C48C H48G 0.9599 . ? C48C H48H 0.9598 . ? C48C H48I 0.9600 . ? C49C H49G 0.9606 . ? C49C H49H 0.9599 . ? C49C H49I 0.9598 . ? C47D H47J 0.9608 . ? C47D H47K 0.9600 . ? C47D H47L 0.9600 . ? C48D H48J 0.9595 . ? C48D H48K 0.9600 . ? C48D H48L 0.9600 . ? C49D H49J 0.9595 . ? C49D H49K 0.9608 . ? C49D H49L 0.9601 . ? O4C C50C 1.428(9) . ? C50C C51C 1.474(13) . ? C50C H50C 0.9705 . ? C50C H50D 0.9697 . ? C51C O5C 1.191(6) . ? C51C O6C 1.297(7) . ? O6C C52C 1.459(14) . ? C52C C54D 1.50(3) . ? C52C C54C 1.50(2) . ? C52C C53C 1.515(14) . ? C52C C53D 1.535(12) . ? C52C C55C 1.548(13) . ? C52C C55D 1.547(6) . ? C53C H53G 0.9595 . ? C53C H53H 0.9608 . ? C53C H53I 0.9597 . ? C54C H54G 0.9603 . ? C54C H54H 0.9597 . ? C54C H54I 0.9608 . ? C55C H55G 0.9602 . ? C55C H55H 0.9595 . ? C55C H55I 0.9599 . ? C53D H53J 0.9599 . ? C53D H53K 0.9604 . ? C53D H53L 0.9596 . ? C54D H54J 0.9603 . ? C54D H54K 0.9604 . ? C54D H54L 0.9596 . ? C55D H55J 0.9600 . ? C55D H55K 0.9596 . ? C55D H55L 0.9604 . ? C56C C58C 1.53(3) . ? C56C C59C 1.535(9) . ? C56C C57C 1.537(5) . ? C57C H57G 0.9607 . ? C57C H57H 0.9593 . ? C57C H57I 0.9604 . ? C58C H58G 0.9606 . ? C58C H58H 0.9604 . ? C58C H58I 0.9599 . ? C59C H59G 0.9606 . ? C59C H59H 0.9599 . ? C59C H59I 0.9593 . ? O7C C60C 1.43(2) . ? C60C C61C 1.487(19) . ? C60C H60C 0.9702 . ? C60C H60D 0.9700 . ? C61C O8C 1.205(7) . ? C61C O9C 1.317(15) . ? O9C C62C 1.50(2) . ? C62C C64C 1.482(10) . ? C62C C63C 1.495(9) . ? C62C C65C 1.52(2) . ? C63C H63D 0.9603 . ? C63C H63E 0.9595 . ? C63C H63F 0.9604 . ? C64C H64D 0.9601 . ? C64C H64E 0.9604 . ? C64C H64F 0.9594 . ? C65C H65D 0.9604 . ? C65C H65E 0.9604 . ? C65C H65F 0.9600 . ? C66C C67C 1.498(11) . ? C66C C68C 1.50(2) . ? C66C C69C 1.55(2) . ? C67C H67G 0.9596 . ? C67C H67H 0.9605 . ? C67C H67I 0.9599 . ? C68C H68G 0.9603 . ? C68C H68H 0.9599 . ? C68C H68I 0.9605 . ? C69C H69G 0.9603 . ? C69C H69H 0.9605 . ? C69C H69I 0.9596 . ? O10C C70D 1.37(3) . ? O10C C70C 1.484(17) . ? C70C C71C 1.48(2) . ? C70C H70C 0.9708 . ? C70C H70D 0.9697 . ? C71C O12C 0.937(13) . ? C71C O11C 1.49(2) . ? O12C C72C 1.46(3) . ? C72C C73C 1.46(6) . ? C72C C74C 1.471(16) . ? C72C C75C 1.476(19) . ? C73C H73G 0.9601 . ? C73C H73H 0.9598 . ? C73C H73I 0.9599 . ? C74C H74G 0.9604 . ? C74C H74H 0.9599 . ? C74C H74I 0.9598 . ? C75C H75G 0.9605 . ? C75C H75H 0.9601 . ? C75C H75I 0.9600 . ? C70D C71D 1.48(3) . ? C70D H70E 0.9701 . ? C70D H70F 0.9709 . ? C71D O12D 1.059(13) . ? C71D O11D 1.54(3) . ? O12D C72D 1.47(3) . ? C72D C73D 1.47(5) . ? C72D C75D 1.49(2) . ? C72D C74D 1.492(12) . ? C73D H73J 0.9597 . ? C73D H73K 0.9600 . ? C73D H73L 0.9604 . ? C74D H74J 0.9602 . ? C74D H74K 0.9604 . ? C74D H74L 0.9600 . ? C75D H75J 0.9602 . ? C75D H75K 0.9600 . ? C75D H75L 0.9597 . ? C76C C78D 1.475(17) . ? C76C C78C 1.48(3) . ? C76C C77C 1.515(9) . ? C76C C77D 1.536(17) . ? C76C C79D 1.54(3) . ? C76C C79C 1.549(10) . ? C77C H77G 0.9606 . ? C77C H77H 0.9599 . ? C77C H77I 0.9599 . ? C78C H78G 0.9598 . ? C78C H78H 0.9600 . ? C78C H78I 0.9599 . ? C79C H79G 0.9598 . ? C79C H79H 0.9599 . ? C79C H79I 0.9606 . ? C77D H77J 0.9609 . ? C77D H77K 0.9599 . ? C77D H77L 0.9601 . ? C78D H78J 0.9610 . ? C78D H78K 0.9596 . ? C78D H78L 0.9597 . ? C79D H79J 0.9600 . ? C79D H79K 0.9597 . ? C79D H79L 0.9597 . ? O13C C80C 1.414(17) . ? C80C C81C 1.48(2) . ? C80C C81D 1.48(2) . ? C80C H80C 0.9696 . ? C80C H80D 0.9700 . ? C81C O14C 1.180(8) . ? C81C O15C 1.328(15) . ? O15C C82C 1.49(2) . ? C82C C83C 1.506(14) . ? C82C C84C 1.507(19) . ? C82C C85C 1.508(9) . ? C83C H83G 0.9599 . ? C83C H83H 0.9608 . ? C83C H63I 0.9594 . ? C84C H84G 0.9603 . ? C84C H84H 0.9607 . ? C84C H84I 0.9599 . ? C85C H85G 0.9603 . ? C85C H85H 0.9594 . ? C85C H85I 0.9608 . ? C81D O15D 1.244(16) . ? C81D O14D 1.294(11) . ? O15D C82D 1.49(2) . ? C82D C84D 1.499(17) . ? C82D C85D 1.501(9) . ? C82D C83D 1.505(15) . ? C83D H83L 0.9597 . ? C83D H83M 0.9608 . ? C83D H83N 0.9600 . ? C84D H84L 0.9599 . ? C84D H84M 0.9601 . ? C84D H84N 0.9607 . ? C85D H85L 0.9597 . ? C85D H85M 0.9599 . ? C85D H85N 0.9609 . ? 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 I1A I2A I3A 174.5(2) . . ? I1B I2B I3B 171.5(7) . . ? I1C I2C I3C 174.1(4) . . ? I3D I2D I1D 178.5(4) . . ? I3E I2E I1E 161.1(16) . . ? I6A I5A I4A 161.9(2) . . ? I6B I5B I4B 173.6(6) . . ? I4C I5C I6C 175.1(8) . . ? I4D I5D I6D 174.1(6) . . ? I4E I5E I6E 166.3(5) . . ? I6F I5F I4F 172.7(6) . . ? C86A N1A H1A 109.5 . . ? C86A N1A H1B 109.5 . . ? H1A N1A H1B 109.4 . . ? C86A N1A H1C 109.4 . . ? H1A N1A H1C 109.5 . . ? H1B N1A H1C 109.5 . . ? C87A C86A N1A 114.9(17) . . ? C87A C86A H86A 108.5 . . ? N1A C86A H86A 108.6 . . ? C87A C86A H86B 108.6 . . ? N1A C86A H86B 108.5 . . ? H86A C86A H86B 107.6 . . ? C86A C87A C88A 113.0(18) . . ? C86A C87A H87A 109.1 . . ? C88A C87A H87A 108.9 . . ? C86A C87A H87B 108.9 . . ? C88A C87A H87B 109.0 . . ? H87A C87A H87B 107.8 . . ? C87A C88A C89A 116.0(15) . . ? C87A C88A H88A 108.2 . . ? C89A C88A H88A 108.3 . . ? C87A C88A H88B 108.3 . . ? C89A C88A H88B 108.2 . . ? H88A C88A H88B 107.4 . . ? C88A C89A H89A 109.5 . . ? C88A C89A H89B 109.5 . . ? H89A C89A H89B 109.4 . . ? C88A C89A H89C 109.4 . . ? H89A C89A H89C 109.5 . . ? H89B C89A H89C 109.5 . . ? C86B N1B H1D 109.4 . . ? C86B N1B H1E 109.5 . . ? H1D N1B H1E 109.5 . . ? C86B N1B H1F 109.6 . . ? H1D N1B H1F 109.4 . . ? H1E N1B H1F 109.4 . . ? C87B C86B N1B 116.7(9) . . ? C87B C86B H86C 108.1 . . ? N1B C86B H86C 108.1 . . ? C87B C86B H86D 108.1 . . ? N1B C86B H86D 108.2 . . ? H86C C86B H86D 107.3 . . ? C86B C87B C88B 113.8(10) . . ? C86B C87B H87C 108.7 . . ? C88B C87B H87C 108.9 . . ? C86B C87B H87D 108.8 . . ? C88B C87B H87D 108.8 . . ? H87C C87B H87D 107.7 . . ? C89B C88B C87B 114.4(11) . . ? C89B C88B H88C 108.7 . . ? C87B C88B H88C 108.6 . . ? C89B C88B H88D 108.6 . . ? C87B C88B H88D 108.7 . . ? H88C C88B H88D 107.6 . . ? C88B C89B H89D 109.5 . . ? C88B C89B H89E 109.4 . . ? H89D C89B H89E 109.6 . . ? C88B C89B H89F 109.5 . . ? H89D C89B H89F 109.5 . . ? H89E C89B H89F 109.5 . . ? C2A C1A C6A 116.4(16) . . ? C2A C1A C35A 119.9(9) . . ? C6A C1A C35A 124(3) . . ? C1A C2A C3A 124.1(9) . . ? C1A C2A H2A 117.9 . . ? C3A C2A H2A 117.9 . . ? C2A C3A C4A 117(2) . . ? C2A C3A C36A 125.2(11) . . ? C4A C3A C36A 118.3(18) . . ? C2A C3A C36B 116.2(10) . . ? C4A C3A C36B 127.0(19) . . ? C36A C3A C36B 10.6(6) . . ? C5A C4A C3A 122.3(18) . . ? C5A C4A H4A 118.9 . . ? C3A C4A H4A 118.8 . . ? C4A C5A C6A 118.5(8) . . ? C4A C5A C7A 119.9(17) . . ? C6A C5A C7A 122(2) . . ? C5A C6A O1A 116.8(11) . . ? C5A C6A C1A 122(3) . . ? O1A C6A C1A 121.1(18) . . ? C5A C7A C8A 114.8(14) . . ? C5A C7A H7A1 108.6 . . ? C8A C7A H7A1 108.5 . . ? C5A C7A H7A2 108.5 . . ? C8A C7A H7A2 108.6 . . ? H7A1 C7A H7A2 107.6 . . ? C13A C8A C9A 117.5(17) . . ? C13A C8A C7A 123(3) . . ? C9A C8A C7A 119.4(17) . . ? C10A C9A C8A 124(2) . . ? C10A C9A H9A 118.1 . . ? C8A C9A H9A 118.2 . . ? C11A C10A C9A 116(3) . . ? C11A C10A C46A 122.1(16) . . ? C9A C10A C46A 122(2) . . ? C12A C11A C10A 123.7(13) . . ? C12A C11A H11A 118.1 . . ? C10A C11A H11A 118.2 . . ? C11A C12A C13A 118.2(17) . . ? C11A C12A C14A 119.9(12) . . ? C13A C12A C14A 122(3) . . ? C12A C13A C8A 121(3) . . ? C12A C13A O4A 118.5(18) . . ? C8A C13A O4A 120.2(15) . . ? C12A C14A C15A 113.2(18) . . ? C12A C14A H14A 109.0 . . ? C15A C14A H14A 108.9 . . ? C12A C14A H14B 108.9 . . ? C15A C14A H14B 109.0 . . ? H14A C14A H14B 107.8 . . ? C20A C15A C16A 117.6(12) . . ? C20A C15A C14A 121(2) . . ? C16A C15A C14A 121.1(18) . . ? C15A C16A C17A 122.7(18) . . ? C15A C16A H16A 118.7 . . ? C17A C16A H16A 118.7 . . ? C18A C17A C16A 117(3) . . ? C18A C17A C56A 122.2(12) . . ? C16A C17A C56A 120.9(18) . . ? C17A C18A C19A 123.1(14) . . ? C17A C18A H18A 118.5 . . ? C19A C18A H18A 118.4 . . ? C18A C19A C20A 117.5(17) . . ? C18A C19A C21A 120.5(9) . . ? C20A C19A C21A 122(3) . . ? C15A C20A C19A 122(2) . . ? C15A C20A O7A 119.3(11) . . ? C19A C20A O7A 118.4(17) . . ? C19A C21A C22A 114(3) . . ? C19A C21A H21A 108.8 . . ? C22A C21A H21A 108.8 . . ? C19A C21A H21B 108.8 . . ? C22A C21A H21B 108.8 . . ? H21A C21A H21B 107.6 . . ? C23A C22A C27A 117.7(19) . . ? C23A C22A C21A 120.9(16) . . ? C27A C22A C21A 121(4) . . ? C24A C23A C22A 123(3) . . ? C24A C23A H23A 118.5 . . ? C22A C23A H23A 118.5 . . ? C23A C24A C25A 117(4) . . ? C23A C24A C66A 121(2) . . ? C25A C24A C66A 122(3) . . ? C26A C25A C24A 123(2) . . ? C26A C25A H25A 118.5 . . ? C24A C25A H25A 118.5 . . ? C27A C26A C25A 118(2) . . ? C27A C26A C28A 122(4) . . ? C25A C26A C28A 120(2) . . ? C26A C27A C22A 121(4) . . ? C26A C27A O10A 120(2) . . ? C22A C27A O10A 118(2) . . ? C29A C28A C26A 114(3) . . ? C29A C28A H28A 108.7 . . ? C26A C28A H28A 108.8 . . ? C29A C28A H28B 108.8 . . ? C26A C28A H28B 108.7 . . ? H28A C28A H28B 107.6 . . ? C30A C29A C34A 116.2(12) . . ? C30A C29A C28A 119.6(16) . . ? C34A C29A C28A 124(3) . . ? C31A C30A C29A 124(2) . . ? C31A C30A H30A 118.0 . . ? C29A C30A H30A 117.9 . . ? C30A C31A C32A 117(3) . . ? C30A C31A C76A 121.8(16) . . ? C32A C31A C76A 121.5(15) . . ? C31A C32A C33A 122.6(17) . . ? C31A C32A H32A 118.7 . . ? C33A C32A H32A 118.7 . . ? C34A C33A C32A 117.6(18) . . ? C34A C33A C35A 123(3) . . ? C32A C33A C35A 119.1(12) . . ? C33A C34A C29A 123(3) . . ? C33A C34A O13A 118.6(16) . . ? C29A C34A O13A 118.5(15) . . ? C1A C35A C33A 115(2) . . ? C1A C35A H35A 108.5 . . ? C33A C35A H35A 108.5 . . ? C1A C35A H35B 108.6 . . ? C33A C35A H35B 108.4 . . ? H35A C35A H35B 107.6 . . ? C3A C36A C39A 109.8(11) . . ? C3A C36A C37A 106(3) . . ? C39A C36A C37A 108.8(9) . . ? C3A C36A C38A 114.9(11) . . ? C39A C36A C38A 109(3) . . ? C37A C36A C38A 108.2(13) . . ? C36A C37A H37A 109.4 . . ? C36A C37A H37B 109.4 . . ? H37A C37A H37B 109.5 . . ? C36A C37A H37C 109.5 . . ? H37A C37A H37C 109.4 . . ? H37B C37A H37C 109.5 . . ? C36A C38A H38A 109.4 . . ? C36A C38A H38B 109.5 . . ? H38A C38A H38B 109.4 . . ? C36A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.4 . . ? C36A C39A H39A 109.4 . . ? C36A C39A H39B 109.4 . . ? H39A C39A H39B 109.5 . . ? C36A C39A H39C 109.5 . . ? H39A C39A H39C 109.4 . . ? H39B C39A H39C 109.5 . . ? C3A C36B C38B 104.5(11) . . ? C3A C36B C39B 117(4) . . ? C38B C36B C39B 109(3) . . ? C3A C36B C37B 110(3) . . ? C38B C36B C37B 108(3) . . ? C39B C36B C37B 108.3(3) . . ? C36B C37B H37D 109.4 . . ? C36B C37B H37E 109.5 . . ? H37D C37B H37E 109.5 . . ? C36B C37B H37F 109.5 . . ? H37D C37B H37F 109.5 . . ? H37E C37B H37F 109.4 . . ? C36B C38B H38D 109.4 . . ? C36B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C36B C38B H38F 109.5 . . ? H38D C38B H38F 109.6 . . ? H38E C38B H38F 109.4 . . ? C36B C39B H39D 109.5 . . ? C36B C39B H39E 109.5 . . ? H39D C39B H39E 109.4 . . ? C36B C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? C6A O1A C40A 118.8(10) . . ? O1A C40A C41A 114.1(13) . . ? O1A C40A H40A 108.8 . . ? C41A C40A H40A 108.7 . . ? O1A C40A H40B 108.7 . . ? C41A C40A H40B 108.7 . . ? H40A C40A H40B 107.6 . . ? O2A C41A O3A 126.4(17) . . ? O2A C41A C40A 126(3) . . ? O3A C41A C40A 107.4(12) . . ? C41A O3A C42A 122.7(12) . . ? O3A C42A C43A 110(3) . . ? O3A C42A C45A 102.4(12) . . ? C43A C42A C45A 112(2) . . ? O3A C42A C44A 109.5(14) . . ? C43A C42A C44A 111.8(9) . . ? C45A C42A C44A 111(3) . . ? C42A C43A H43A 109.5 . . ? C42A C43A H43B 109.4 . . ? H43A C43A H43B 109.4 . . ? C42A C43A H43C 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? C42A C44A H44A 109.5 . . ? C42A C44A H44B 109.5 . . ? H44A C44A H44B 109.4 . . ? C42A C44A H44C 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.4 . . ? C42A C45A H45A 109.5 . . ? C42A C45A H45B 109.5 . . ? H45A C45A H45B 109.5 . . ? C42A C45A H45C 109.4 . . ? H45A C45A H45C 109.4 . . ? H45B C45A H45C 109.5 . . ? C10A C46A C48A 112(2) . . ? C10A C46A C48B 113(2) . . ? C48A C46A C48B 30.9(11) . . ? C10A C46A C47A 107(3) . . ? C48A C46A C47A 108(3) . . ? C48B C46A C47A 79(2) . . ? C10A C46A C49B 108(3) . . ? C48A C46A C49B 132(6) . . ? C48B C46A C49B 108(3) . . ? C47A C46A C49B 33.5(7) . . ? C10A C46A C49A 112(3) . . ? C48A C46A C49A 109(3) . . ? C48B C46A C49A 129(5) . . ? C47A C46A C49A 108(2) . . ? C49B C46A C49A 77.5(16) . . ? C10A C46A C47B 110(3) . . ? C48A C46A C47B 81(2) . . ? C48B C46A C47B 109(3) . . ? C47A C46A C47B 135(4) . . ? C49B C46A C47B 108(2) . . ? C49A C46A C47B 32.1(8) . . ? C46A C47A H47A 109.4 . . ? C46A C47A H47B 109.5 . . ? H47A C47A H47B 109.5 . . ? C46A C47A H47C 109.6 . . ? H47A C47A H47C 109.5 . . ? H47B C47A H47C 109.4 . . ? C46A C48A H48A 109.4 . . ? C46A C48A H48B 109.5 . . ? H48A C48A H48B 109.6 . . ? C46A C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.4 . . ? C46A C49A H49A 109.5 . . ? C46A C49A H49B 109.5 . . ? H49A C49A H49B 109.4 . . ? C46A C49A H49C 109.4 . . ? H49A C49A H49C 109.6 . . ? H49B C49A H49C 109.5 . . ? C46A C47B H47D 109.5 . . ? C46A C47B H47E 109.4 . . ? H47D C47B H47E 109.5 . . ? C46A C47B H47F 109.5 . . ? H47D C47B H47F 109.4 . . ? H47E C47B H47F 109.5 . . ? C46A C48B H48D 109.5 . . ? C46A C48B H48E 109.5 . . ? H48D C48B H48E 109.4 . . ? C46A C48B H48F 109.4 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? C46A C49B H49D 109.4 . . ? C46A C49B H49E 109.5 . . ? H49D C49B H49E 109.5 . . ? C46A C49B H49F 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.4 . . ? C13A O4A C50A 115.1(18) . . ? O4A C50A C51A 112.3(12) . . ? O4A C50A H50A 109.1 . . ? C51A C50A H50A 109.2 . . ? O4A C50A H50B 109.2 . . ? C51A C50A H50B 109.2 . . ? H50A C50A H50B 107.8 . . ? O5B C51A O5A 27.8(17) . . ? O5B C51A O6A 124(5) . . ? O5A C51A O6A 120(4) . . ? O5B C51A O6B 131(4) . . ? O5A C51A O6B 116(2) . . ? O6A C51A O6B 20.7(16) . . ? O5B C51A C50A 121(2) . . ? O5A C51A C50A 130(3) . . ? O6A C51A C50A 109.8(17) . . ? O6B C51A C50A 108(2) . . ? C51A O6A C52A 123.8(16) . . ? O6A C52A C54A 101(3) . . ? O6A C52A C55A 113(6) . . ? C54A C52A C55A 112.0(17) . . ? O6A C52A C53A 105.3(17) . . ? C54A C52A C53A 112(6) . . ? C55A C52A C53A 113(3) . . ? C52A C53A H53A 109.4 . . ? C52A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? C52A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.4 . . ? C52A C54A H54A 109.5 . . ? C52A C54A H54B 109.5 . . ? H54A C54A H54B 109.4 . . ? C52A C54A H54C 109.4 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? C52A C55A H55A 109.4 . . ? C52A C55A H55B 109.5 . . ? H55A C55A H55B 109.5 . . ? C52A C55A H55C 109.5 . . ? H55A C55A H55C 109.5 . . ? H55B C55A H55C 109.4 . . ? C51A O6B C52B 120(3) . . ? O6B C52B C54B 101(4) . . ? O6B C52B C55B 108(5) . . ? C54B C52B C55B 110.9(17) . . ? O6B C52B C53B 112.4(19) . . ? C54B C52B C53B 111(5) . . ? C55B C52B C53B 112(5) . . ? C52B C53B H53D 109.5 . . ? C52B C53B H53E 109.4 . . ? H53D C53B H53E 109.5 . . ? C52B C53B H53F 109.5 . . ? H53D C53B H53F 109.4 . . ? H53E C53B H53F 109.5 . . ? C52B C54B H54D 109.5 . . ? C52B C54B H54E 109.4 . . ? H54D C54B H54E 109.5 . . ? C52B C54B H51F 109.5 . . ? H54D C54B H51F 109.4 . . ? H54E C54B H51F 109.5 . . ? C52B C55B H55D 109.4 . . ? C52B C55B H55E 109.5 . . ? H55D C55B H55E 109.5 . . ? C52B C55B H55F 109.5 . . ? H55D C55B H55F 109.5 . . ? H55E C55B H55F 109.4 . . ? C59A C56A C57A 109.8(13) . . ? C59A C56A C57B 125(3) . . ? C57A C56A C57B 35(3) . . ? C59A C56A C58B 66(4) . . ? C57A C56A C58B 136(6) . . ? C57B C56A C58B 109(5) . . ? C59A C56A C58A 109(5) . . ? C57A C56A C58A 109(3) . . ? C57B C56A C58A 74(4) . . ? C58B C56A C58A 45(2) . . ? C59A C56A C17A 117(3) . . ? C57A C56A C17A 109(4) . . ? C57B C56A C17A 115(4) . . ? C58B C56A C17A 111.4(15) . . ? C58A C56A C17A 102.8(17) . . ? C59A C56A C59B 41(3) . . ? C57A C56A C59B 77(2) . . ? C57B C56A C59B 107.3(15) . . ? C58B C56A C59B 107(3) . . ? C58A C56A C59B 145(5) . . ? C17A C56A C59B 107(4) . . ? C56A C57A H57A 109.5 . . ? C56A C57A H57B 109.5 . . ? H57A C57A H57B 109.4 . . ? C56A C57A H57C 109.4 . . ? H57A C57A H57C 109.5 . . ? H57B C57A H57C 109.4 . . ? C56A C58A H58A 109.4 . . ? C56A C58A H58B 109.4 . . ? H58A C58A H58B 109.5 . . ? C56A C58A H58C 109.5 . . ? H58A C58A H58C 109.5 . . ? H58B C58A H58C 109.4 . . ? C56A C59A H59A 109.5 . . ? C56A C59A H59B 109.5 . . ? H59A C59A H59B 109.4 . . ? C56A C59A H59C 109.4 . . ? H59A C59A H59C 109.5 . . ? H59B C59A H59C 109.4 . . ? C56A C57B H57D 109.5 . . ? C56A C57B H57E 109.4 . . ? H57D C57B H57E 109.5 . . ? C56A C57B H57F 109.4 . . ? H57D C57B H57F 109.5 . . ? H57E C57B H57F 109.5 . . ? C56A C58B H58D 109.5 . . ? C56A C58B H58E 109.5 . . ? H58D C58B H58E 109.4 . . ? C56A C58B H58F 109.5 . . ? H58D C58B H58F 109.4 . . ? H58E C58B H58F 109.5 . . ? C56A C59B H59D 109.5 . . ? C56A C59B H59E 109.4 . . ? H59D C59B H59E 109.6 . . ? C56A C59B H59F 109.5 . . ? H59D C59B H59F 109.5 . . ? H59E C59B H59F 109.4 . . ? C20A O7A C60A 115.0(17) . . ? O7A C60A C61A 108.6(11) . . ? O7A C60A H60A 109.9 . . ? C61A C60A H60A 110.0 . . ? O7A C60A H60B 110.0 . . ? C61A C60A H60B 109.9 . . ? H60A C60A H60B 108.3 . . ? O8A C61A O9A 125(2) . . ? O8A C61A C60A 124(4) . . ? O9A C61A C60A 110.3(12) . . ? C61A O9A C62A 121.6(11) . . ? O9A C62A C65A 110(3) . . ? O9A C62A C64A 102.1(11) . . ? C65A C62A C64A 111(4) . . ? O9A C62A C63A 109(3) . . ? C65A C62A C63A 113.5(7) . . ? C64A C62A C63A 111(3) . . ? C62A C63A H63A 109.5 . . ? C62A C63A H63B 109.4 . . ? H63A C63A H63B 109.5 . . ? C62A C63A H63C 109.6 . . ? H63A C63A H63C 109.4 . . ? H63B C63A H63C 109.5 . . ? C62A C64A H64A 109.4 . . ? C62A C64A H64B 109.6 . . ? H64A C64A H64B 109.5 . . ? C62A C64A H64C 109.5 . . ? H64A C64A H64C 109.5 . . ? H64B C64A H64C 109.4 . . ? C62A C65A H65A 109.4 . . ? C62A C65A H65B 109.5 . . ? H65A C65A H65B 109.5 . . ? C62A C65A H65C 109.5 . . ? H65A C65A H65C 109.6 . . ? H65B C65A H65C 109.4 . . ? C67A C66A C69A 108.5(18) . . ? C67A C66A C68A 109(2) . . ? C69A C66A C68A 109(4) . . ? C67A C66A C24A 106(4) . . ? C69A C66A C24A 112(3) . . ? C68A C66A C24A 112(2) . . ? C66A C67A H67A 109.5 . . ? C66A C67A H67B 109.5 . . ? H67A C67A H67B 109.4 . . ? C66A C67A H67C 109.4 . . ? H67A C67A H67C 109.5 . . ? H67B C67A H67C 109.5 . . ? C66A C68A H68A 109.4 . . ? C66A C68A H68B 109.5 . . ? H68A C68A H68B 109.5 . . ? C66A C68A H68C 109.5 . . ? H68A C68A H68C 109.5 . . ? H68B C68A H68C 109.4 . . ? C66A C69A H69A 109.5 . . ? C66A C69A H69B 109.5 . . ? H69A C69A H69B 109.4 . . ? C66A C69A H69C 109.4 . . ? H69A C69A H69C 109.5 . . ? H69B C69A H69C 109.5 . . ? C27A O10A C70A 112.3(18) . . ? O10A C70A C71A 112.0(15) . . ? O10A C70A H70A 109.2 . . ? C71A C70A H70A 109.2 . . ? O10A C70A H70B 109.2 . . ? C71A C70A H70B 109.2 . . ? H70A C70A H70B 107.9 . . ? O11A C71A O12A 127(4) . . ? O11A C71A C70A 125(4) . . ? O12A C71A C70A 107.8(17) . . ? C71A O12A C72A 123(2) . . ? C71A O12A C72B 111(2) . . ? C72A O12A C72B 12.5(6) . . ? O12A C72A C74A 111.0(10) . . ? O12A C72A C75A 107(6) . . ? C74A C72A C75A 113(2) . . ? O12A C72A C73A 101(2) . . ? C74A C72A C73A 112(5) . . ? C75A C72A C73A 112.2(8) . . ? C72A C73A H73A 109.4 . . ? C72A C73A H73B 109.5 . . ? H73A C73A H73B 109.5 . . ? C72A C73A H73C 109.5 . . ? H73A C73A H73C 109.4 . . ? H73B C73A H73C 109.5 . . ? C72A C74A H74A 109.5 . . ? C72A C74A H74B 109.4 . . ? H74A C74A H74B 109.5 . . ? C72A C74A H74C 109.5 . . ? H74A C74A H74C 109.5 . . ? H74B C74A H74C 109.5 . . ? C72A C75A H75A 109.5 . . ? C72A C75A H75B 109.5 . . ? H75A C75A H75B 109.5 . . ? C72A C75A H75C 109.5 . . ? H75A C75A H75C 109.4 . . ? H75B C75A H75C 109.5 . . ? C75B C72B C74B 113(7) . . ? C75B C72B C73B 112.4(9) . . ? C74B C72B C73B 112(9) . . ? C75B C72B O12A 117(9) . . ? C74B C72B O12A 98(4) . . ? C73B C72B O12A 103(6) . . ? C72B C73B H73D 109.4 . . ? C72B C73B H73E 109.5 . . ? H73D C73B H73E 109.5 . . ? C72B C73B H73F 109.5 . . ? H73D C73B H73F 109.5 . . ? H73E C73B H73F 109.4 . . ? C72B C74B H74D 109.4 . . ? C72B C74B H74E 109.5 . . ? H74D C74B H74E 109.6 . . ? C72B C74B H74F 109.5 . . ? H74D C74B H74F 109.4 . . ? H74E C74B H74F 109.5 . . ? C72B C75B H75D 109.5 . . ? C72B C75B H75E 109.4 . . ? H75D C75B H75E 109.4 . . ? C72B C75B H75F 109.5 . . ? H75D C75B H75F 109.4 . . ? H75E C75B H75F 109.6 . . ? C79A C76A C78A 110(5) . . ? C79A C76A C77B 50(2) . . ? C78A C76A C77B 141(5) . . ? C79A C76A C79B 132(5) . . ? C78A C76A C79B 55(2) . . ? C77B C76A C79B 108.9(13) . . ? C79A C76A C77A 108.8(10) . . ? C78A C76A C77A 108(2) . . ? C77B C76A C77A 61.9(12) . . ? C79B C76A C77A 54(2) . . ? C79A C76A C78B 58(3) . . ? C78A C76A C78B 57(3) . . ? C77B C76A C78B 108(2) . . ? C79B C76A C78B 108(5) . . ? C77A C76A C78B 145(5) . . ? C79A C76A C31A 113(4) . . ? C78A C76A C31A 109.6(16) . . ? C77B C76A C31A 109(4) . . ? C79B C76A C31A 116(2) . . ? C77A C76A C31A 107(4) . . ? C78B C76A C31A 107.7(19) . . ? C76A C77A H77A 109.5 . . ? C76A C77A H77B 109.5 . . ? H77A C77A H77B 109.4 . . ? C76A C77A H77C 109.4 . . ? H77A C77A H77C 109.5 . . ? H77B C77A H77C 109.5 . . ? C76A C78A H78A 109.4 . . ? C76A C78A H78B 109.5 . . ? H78A C78A H78B 109.5 . . ? C76A C78A H78C 109.5 . . ? H78A C78A H78C 109.5 . . ? H78B C78A H78C 109.4 . . ? C76A C79A H79A 109.4 . . ? C76A C79A H79B 109.5 . . ? H79A C79A H79B 109.5 . . ? C76A C79A H79C 109.5 . . ? H79A C79A H79C 109.5 . . ? H79B C79A H79C 109.4 . . ? C76A C77B H77D 109.5 . . ? C76A C77B H77E 109.5 . . ? H77D C77B H77E 109.5 . . ? C76A C77B H77F 109.5 . . ? H77D C77B H77F 109.4 . . ? H77E C77B H77F 109.5 . . ? C76A C78B H78D 109.4 . . ? C76A C78B H78E 109.5 . . ? H78D C78B H78E 109.5 . . ? C76A C78B H78F 109.5 . . ? H78D C78B H78F 109.5 . . ? H78E C78B H78F 109.4 . . ? C76A C79B H79D 109.5 . . ? C76A C79B H79E 109.4 . . ? H79D C79B H79E 109.5 . . ? C76A C79B H79F 109.5 . . ? H79D C79B H79F 109.4 . . ? H79E C79B H79F 109.5 . . ? C34A O13A C80A 116.8(12) . . ? O13A C80A C81A 113.3(8) . . ? O13A C80A H80A 109.0 . . ? C81A C80A H80A 108.9 . . ? O13A C80A H80B 108.9 . . ? C81A C80A H80B 108.9 . . ? H80A C80A H80B 107.7 . . ? O14B C81A O14A 29.9(16) . . ? O14B C81A O15A 119(5) . . ? O14A C81A O15A 122(5) . . ? O14B C81A O15B 128(5) . . ? O14A C81A O15B 117(4) . . ? O15A C81A O15B 22.7(14) . . ? O14B C81A C80A 124(5) . . ? O14A C81A C80A 125(5) . . ? O15A C81A C80A 111.2(13) . . ? O15B C81A C80A 107.7(14) . . ? C81A O15A C82A 120.6(11) . . ? O15A C82A C83A 113(7) . . ? O15A C82A C84A 109(3) . . ? C83A C82A C84A 111.8(11) . . ? O15A C82A C85A 98.2(14) . . ? C83A C82A C85A 113(4) . . ? C84A C82A C85A 112(6) . . ? C82A C83A H83A 109.5 . . ? C82A C83A H83B 109.5 . . ? H83A C83A H83B 109.5 . . ? C82A C83A H83C 109.5 . . ? H83A C83A H83C 109.5 . . ? H83B C83A H83C 109.4 . . ? C82A C84A H84A 109.4 . . ? C82A C84A H84B 109.4 . . ? H84A C84A H84B 109.5 . . ? C82A C84A H84C 109.5 . . ? H84A C84A H84C 109.5 . . ? H84B C84A H84C 109.5 . . ? C82A C85A H85A 109.5 . . ? C82A C85A H85B 109.5 . . ? H85A C85A H85B 109.5 . . ? C82A C85A H85C 109.5 . . ? H85A C85A H85C 109.5 . . ? H85B C85A H85C 109.4 . . ? C81A O15B C82B 123.8(17) . . ? O15B C82B C83B 105(7) . . ? O15B C82B C85B 104(2) . . ? C83B C82B C85B 113(3) . . ? O15B C82B C84B 112(2) . . ? C83B C82B C84B 111(3) . . ? C85B C82B C84B 111(7) . . ? C82B C83B H83D 109.5 . . ? C82B C83B H83E 109.5 . . ? H83D C83B H83E 109.4 . . ? C82B C83B H83F 109.4 . . ? H83D C83B H83F 109.4 . . ? H83E C83B H83F 109.5 . . ? C82B C84B H84D 109.5 . . ? C82B C84B H84E 109.4 . . ? H84D C84B H84E 109.4 . . ? C82B C84B H84F 109.4 . . ? H84D C84B H84F 109.5 . . ? H84E C84B H84F 109.5 . . ? C82B C85B H85D 109.4 . . ? C82B C85B H85E 109.5 . . ? H85D C85B H85E 109.4 . . ? C82B C85B H85F 109.5 . . ? H85D C85B H85F 109.5 . . ? H85E C85B H85F 109.4 . . ? C6C C1C C2C 117.3(6) . . ? C6C C1C C35C 122.8(7) . . ? C2C C1C C35C 119.9(4) . . ? C3C C2C C1C 122.9(5) . . ? C3C C2C H2C 118.6 . . ? C1C C2C H2C 118.5 . . ? C2C C3C C4C 117.0(6) . . ? C2C C3C C36C 121.2(5) . . ? C4C C3C C36C 121.9(5) . . ? C3C C4C C5C 123.5(5) . . ? C3C C4C H4C 118.3 . . ? C5C C4C H4C 118.2 . . ? C4C C5C C6C 116.5(4) . . ? C4C C5C C7C 121.5(5) . . ? C6C C5C C7C 122.0(6) . . ? C1C C6C C5C 122.6(8) . . ? C1C C6C O1C 119.8(5) . . ? C5C C6C O1C 117.5(5) . . ? C5C C7C C8C 113.9(5) . . ? C5C C7C H7C 108.8 . . ? C8C C7C H7C 108.8 . . ? C5C C7C H7D 108.8 . . ? C8C C7C H7D 108.8 . . ? H7C C7C H7D 107.6 . . ? C9C C8C C13C 116.6(5) . . ? C9C C8C C7C 120.4(6) . . ? C13C C8C C7C 123.0(9) . . ? C8C C9C C10C 123.6(6) . . ? C8C C9C H9C 118.2 . . ? C10C C9C H9C 118.2 . . ? C11C C10C C9C 116.7(12) . . ? C11C C10C C46C 121.9(8) . . ? C9C C10C C46C 121.3(9) . . ? C12C C11C C10C 122.9(7) . . ? C12C C11C H11C 118.6 . . ? C10C C11C H11C 118.5 . . ? C11C C12C C13C 117.5(7) . . ? C11C C12C C14C 120.1(6) . . ? C13C C12C C14C 122.3(13) . . ? C12C C13C O4C 118.1(7) . . ? C12C C13C C8C 122.5(11) . . ? O4C C13C C8C 119.4(5) . . ? C15C C14C C12C 114.2(10) . . ? C15C C14C H14C 108.7 . . ? C12C C14C H14C 108.7 . . ? C15C C14C H14D 108.8 . . ? C12C C14C H14D 108.6 . . ? H14C C14C H14D 107.6 . . ? C16C C15C C20C 116.8(6) . . ? C16C C15C C14C 121.1(8) . . ? C20C C15C C14C 122.1(13) . . ? C15C C16C C17C 123.8(8) . . ? C15C C16C H16C 118.1 . . ? C17C C16C H16C 118.1 . . ? C18C C17C C16C 116.3(16) . . ? C18C C17C C56C 123.4(9) . . ? C16C C17C C56C 120.3(10) . . ? C19C C18C C17C 122.9(8) . . ? C19C C18C H18C 118.6 . . ? C17C C18C H18C 118.5 . . ? C18C C19C C20C 117.6(8) . . ? C18C C19C C21C 121.4(8) . . ? C20C C19C C21C 120.9(16) . . ? C19C C20C C15C 122.5(15) . . ? C19C C20C O7C 118.7(8) . . ? C15C C20C O7C 118.8(8) . . ? C22C C21C C19C 114.0(14) . . ? C22C C21C H21C 108.7 . . ? C19C C21C H21C 108.7 . . ? C22C C21C H21D 108.8 . . ? C19C C21C H21D 108.7 . . ? H21C C21C H21D 107.7 . . ? C23C C22C C27C 117.3(10) . . ? C23C C22C C21C 120.7(10) . . ? C27C C22C C21C 122(2) . . ? C22C C23C C24C 123.1(11) . . ? C22C C23C H23C 118.5 . . ? C24C C23C H23C 118.4 . . ? C25C C24C C23C 117(2) . . ? C25C C24C C66C 121.9(16) . . ? C23C C24C C66C 120.8(15) . . ? C26C C25C C24C 122.9(11) . . ? C26C C25C H25C 118.5 . . ? C24C C25C H25C 118.5 . . ? C25C C26C C27C 117.6(9) . . ? C25C C26C C28C 120.0(10) . . ? C27C C26C C28C 122(2) . . ? C22C C27C O10C 119.8(12) . . ? C22C C27C C26C 122(2) . . ? O10C C27C C26C 118.5(10) . . ? C26C C28C C29C 114.0(10) . . ? C26C C28C H28C 108.8 . . ? C29C C28C H28C 108.7 . . ? C26C C28C H28D 108.7 . . ? C29C C28C H28D 108.8 . . ? H28C C28C H28D 107.7 . . ? C34C C29C C30C 117.9(7) . . ? C34C C29C C28C 123.6(12) . . ? C30C C29C C28C 118.4(9) . . ? C29C C30C C31C 122.2(10) . . ? C29C C30C H30C 118.9 . . ? C31C C30C H30C 118.9 . . ? C32C C31C C30C 117.0(10) . . ? C32C C31C C76C 122.1(6) . . ? C30C C31C C76C 120.9(10) . . ? C31C C32C C33C 123.1(6) . . ? C31C C32C H32C 118.5 . . ? C33C C32C H32C 118.4 . . ? C32C C33C C34C 117.7(6) . . ? C32C C33C C35C 119.2(4) . . ? C34C C33C C35C 123.1(10) . . ? C29C C34C C33C 122.0(11) . . ? C29C C34C O13C 119.7(6) . . ? C33C C34C O13C 118.2(8) . . ? C33C C35C C1C 113.5(8) . . ? C33C C35C H35C 108.9 . . ? C1C C35C H35C 108.8 . . ? C33C C35C H35D 108.9 . . ? C1C C35C H35D 108.9 . . ? H35C C35C H35D 107.6 . . ? C37D C36C C38C 123.8(10) . . ? C37D C36C C37C 32.9(5) . . ? C38C C36C C37C 109.3(6) . . ? C37D C36C C3C 115.2(7) . . ? C38C C36C C3C 117.0(7) . . ? C37C C36C C3C 108.0(7) . . ? C37D C36C C38D 108.3(6) . . ? C38C C36C C38D 35.9(5) . . ? C37C C36C C38D 81.1(6) . . ? C3C C36C C38D 107.5(8) . . ? C37D C36C C39D 108.1(10) . . ? C38C C36C C39D 71.1(9) . . ? C37C C36C C39D 135.6(11) . . ? C3C C36C C39D 110.6(5) . . ? C38D C36C C39D 106.8(8) . . ? C37D C36C C39C 72.7(9) . . ? C38C C36C C39C 109.0(10) . . ? C37C C36C C39C 105.5(9) . . ? C3C C36C C39C 107.4(5) . . ? C38D C36C C39C 140.2(10) . . ? C39D C36C C39C 41.9(6) . . ? C36C C37C H37G 109.5 . . ? C36C C37C H37H 109.5 . . ? H37G C37C H37H 109.4 . . ? C36C C37C H37I 109.4 . . ? H37G C37C H37I 109.5 . . ? H37H C37C H37I 109.5 . . ? C36C C38C H38G 109.5 . . ? C36C C38C H38H 109.5 . . ? H38G C38C H38H 109.4 . . ? C36C C38C H38I 109.4 . . ? H38G C38C H38I 109.5 . . ? H38H C38C H38I 109.5 . . ? C36C C39C H39G 109.4 . . ? C36C C39C H39H 109.5 . . ? H39G C39C H39H 109.5 . . ? C36C C39C H39I 109.5 . . ? H39G C39C H39I 109.5 . . ? H39H C39C H39I 109.4 . . ? C36C C37D H37L 109.5 . . ? C36C C37D H37M 109.4 . . ? H37L C37D H37M 109.5 . . ? C36C C37D H37N 109.5 . . ? H37L C37D H37N 109.5 . . ? H37M C37D H37N 109.4 . . ? C36C C38D H38L 109.5 . . ? C36C C38D H38M 109.5 . . ? H38L C38D H38M 109.5 . . ? C36C C38D H38N 109.4 . . ? H38L C38D H38N 109.5 . . ? H38M C38D H38N 109.4 . . ? C36C C39D H39L 109.5 . . ? C36C C39D H39M 109.5 . . ? H39L C39D H39M 109.5 . . ? C36C C39D H39N 109.5 . . ? H39L C39D H39N 109.4 . . ? H39M C39D H39N 109.4 . . ? C6C O1C C40C 112.0(4) . . ? O1C C40C C41C 111.4(4) . . ? O1C C40C H40C 109.3 . . ? C41C C40C H40C 109.4 . . ? O1C C40C H40D 109.4 . . ? C41C C40C H40D 109.3 . . ? H40C C40C H40D 108.0 . . ? O2D C41C O2C 32.4(9) . . ? O2D C41C O3D 117.9(13) . . ? O2C C41C O3D 124.6(13) . . ? O2D C41C O3C 120.9(12) . . ? O2C C41C O3C 130.9(12) . . ? O3D C41C O3C 7.1(5) . . ? O2D C41C C40C 128.1(13) . . ? O2C C41C C40C 122.8(9) . . ? O3D C41C C40C 110.2(5) . . ? O3C C41C C40C 104.9(6) . . ? C41C O3C C42C 124.0(5) . . ? O3C C42C C45C 98.2(11) . . ? O3C C42C C43C 116.2(7) . . ? C45C C42C C43C 112.7(8) . . ? O3C C42C C44C 104.5(6) . . ? C45C C42C C44C 112.8(6) . . ? C43C C42C C44C 111.5(11) . . ? C42C C43C H43D 109.5 . . ? C42C C43C H43E 109.4 . . ? H43D C43C H43E 109.5 . . ? C42C C43C H43F 109.5 . . ? H43D C43C H43F 109.5 . . ? H43E C43C H43F 109.5 . . ? C42C C44C H44D 109.5 . . ? C42C C44C H44E 109.5 . . ? H44D C44C H44E 109.4 . . ? C42C C44C H44F 109.5 . . ? H44D C44C H44F 109.5 . . ? H44E C44C H44F 109.4 . . ? C42C C45C H45D 109.4 . . ? C42C C45C H45E 109.5 . . ? H45D C45C H45E 109.5 . . ? C42C C45C H45F 109.5 . . ? H45D C45C H45F 109.4 . . ? H45E C45C H45F 109.5 . . ? C41C O3D C42D 121.2(5) . . ? O3D C42D C45D 118.1(13) . . ? O3D C42D C43D 98.9(7) . . ? C45D C42D C43D 113.6(9) . . ? O3D C42D C44D 100.3(9) . . ? C45D C42D C44D 112.2(6) . . ? C43D C42D C44D 112.6(13) . . ? C42D C43D H43G 109.5 . . ? C42D C43D H43H 109.4 . . ? H43G C43D H43H 109.5 . . ? C42D C43D H43I 109.5 . . ? H43G C43D H43I 109.5 . . ? H43H C43D H43I 109.5 . . ? C42D C44D H44G 109.5 . . ? C42D C44D H44H 109.4 . . ? H44G C44D H44H 109.5 . . ? C42D C44D H44I 109.6 . . ? H44G C44D H44I 109.5 . . ? H44H C44D H44I 109.4 . . ? C42D C45D H45G 109.5 . . ? C42D C45D H45H 109.5 . . ? H45G C45D H45H 109.5 . . ? C42D C45D H45I 109.5 . . ? H45G C45D H45I 109.4 . . ? H45H C45D H45I 109.5 . . ? C47D C46C C47C 33.4(8) . . ? C47D C46C C48C 130(2) . . ? C47C C46C C48C 108.5(16) . . ? C47D C46C C10C 113.0(14) . . ? C47C C46C C10C 110.8(12) . . ? C48C C46C C10C 112.4(14) . . ? C47D C46C C48D 110(2) . . ? C47C C46C C48D 81.3(14) . . ? C48C C46C C48D 30.8(7) . . ? C10C C46C C48D 111.0(14) . . ? C47D C46C C49C 75.3(12) . . ? C47C C46C C49C 107.3(17) . . ? C48C C46C C49C 109.3(14) . . ? C10C C46C C49C 108.4(16) . . ? C48D C46C C49C 133(2) . . ? C47D C46C C49D 107.9(14) . . ? C47C C46C C49D 135(2) . . ? C48C C46C C49D 78.3(9) . . ? C10C C46C C49D 106.7(15) . . ? C48D C46C C49D 107.7(14) . . ? C49C C46C C49D 35.3(6) . . ? C46C C47C H47G 109.4 . . ? C46C C47C H47H 109.5 . . ? H47G C47C H47H 109.5 . . ? C46C C47C H47I 109.5 . . ? H47G C47C H47I 109.5 . . ? H47H C47C H47I 109.4 . . ? C46C C48C H48G 109.5 . . ? C46C C48C H48H 109.4 . . ? H48G C48C H48H 109.5 . . ? C46C C48C H48I 109.6 . . ? H48G C48C H48I 109.4 . . ? H48H C48C H48I 109.5 . . ? C46C C49C H49G 109.5 . . ? C46C C49C H49H 109.4 . . ? H49G C49C H49H 109.5 . . ? C46C C49C H49I 109.5 . . ? H49G C49C H49I 109.4 . . ? H49H C49C H49I 109.5 . . ? C46C C47D H47J 109.5 . . ? C46C C47D H47K 109.5 . . ? H47J C47D H47K 109.5 . . ? C46C C47D H47L 109.4 . . ? H47J C47D H47L 109.5 . . ? H47K C47D H47L 109.5 . . ? C46C C48D H48J 109.5 . . ? C46C C48D H48K 109.5 . . ? H48J C48D H48K 109.4 . . ? C46C C48D H48L 109.5 . . ? H48J C48D H48L 109.5 . . ? H48K C48D H48L 109.5 . . ? C46C C49D H49J 109.5 . . ? C46C C49D H49K 109.5 . . ? H49J C49D H49K 109.5 . . ? C46C C49D H49L 109.5 . . ? H49J C49D H49L 109.4 . . ? H49K C49D H49L 109.5 . . ? C13C O4C C50C 115.0(5) . . ? O4C C50C C51C 112.9(5) . . ? O4C C50C H50C 109.1 . . ? C51C C50C H50C 109.0 . . ? O4C C50C H50D 109.0 . . ? C51C C50C H50D 109.0 . . ? H50C C50C H50D 107.8 . . ? O5C C51C O6C 125.2(10) . . ? O5C C51C C50C 124.8(9) . . ? O6C C51C C50C 110.0(6) . . ? C51C O6C C52C 123.5(8) . . ? O6C C52C C54D 109.5(7) . . ? O6C C52C C54C 111.3(6) . . ? C54D C52C C54C 26.5(9) . . ? O6C C52C C53C 110(2) . . ? C54D C52C C53C 134(2) . . ? C54C C52C C53C 113.7(12) . . ? O6C C52C C53D 107(2) . . ? C54D C52C C53D 114.1(16) . . ? C54C C52C C53D 89.1(13) . . ? C53C C52C C53D 29.8(7) . . ? O6C C52C C55C 97.5(12) . . ? C54D C52C C55C 86.3(19) . . ? C54C C52C C55C 112(2) . . ? C53C C52C C55C 111.2(7) . . ? C53D C52C C55C 139.3(8) . . ? O6C C52C C55D 107.2(6) . . ? C54D C52C C55D 112.8(11) . . ? C54C C52C C55D 132.1(13) . . ? C53C C52C C55D 76.8(6) . . ? C53D C52C C55D 105.9(6) . . ? C55C C52C C55D 34.5(6) . . ? C52C C53C H53G 109.5 . . ? C52C C53C H53H 109.5 . . ? H53G C53C H53H 109.4 . . ? C52C C53C H53I 109.4 . . ? H53G C53C H53I 109.4 . . ? H53H C53C H53I 109.5 . . ? C52C C54C H54G 109.5 . . ? C52C C54C H54H 109.4 . . ? H54G C54C H54H 109.4 . . ? C52C C54C H54I 109.4 . . ? H54G C54C H54I 109.5 . . ? H54H C54C H54I 109.5 . . ? C52C C55C H55G 109.5 . . ? C52C C55C H55H 109.4 . . ? H55G C55C H55H 109.5 . . ? C52C C55C H55I 109.5 . . ? H55G C55C H55I 109.4 . . ? H55H C55C H55I 109.4 . . ? C52C C53D H53J 109.5 . . ? C52C C53D H53K 109.5 . . ? H53J C53D H53K 109.4 . . ? C52C C53D H53L 109.4 . . ? H53J C53D H53L 109.4 . . ? H53K C53D H53L 109.5 . . ? C52C C54D H54J 109.4 . . ? C52C C54D H54K 109.5 . . ? H54J C54D H54K 109.5 . . ? C52C C54D H54L 109.5 . . ? H54J C54D H54L 109.5 . . ? H54K C54D H54L 109.4 . . ? C52C C55D H55J 109.4 . . ? C52C C55D H55K 109.5 . . ? H55J C55D H55K 109.5 . . ? C52C C55D H55L 109.5 . . ? H55J C55D H55L 109.5 . . ? H55K C55D H55L 109.4 . . ? C17C C56C C58C 109.4(8) . . ? C17C C56C C59C 112.8(11) . . ? C58C C56C C59C 109(2) . . ? C17C C56C C57C 110.2(12) . . ? C58C C56C C57C 108.8(7) . . ? C59C C56C C57C 106.7(4) . . ? C56C C57C H57G 109.4 . . ? C56C C57C H57H 109.5 . . ? H57G C57C H57H 109.5 . . ? C56C C57C H57I 109.5 . . ? H57G C57C H57I 109.5 . . ? H57H C57C H57I 109.4 . . ? C56C C58C H58G 109.5 . . ? C56C C58C H58H 109.4 . . ? H58G C58C H58H 109.5 . . ? C56C C58C H58I 109.5 . . ? H58G C58C H58I 109.4 . . ? H58H C58C H58I 109.5 . . ? C56C C59C H59G 109.5 . . ? C56C C59C H59H 109.5 . . ? H59G C59C H59H 109.4 . . ? C56C C59C H59I 109.4 . . ? H59G C59C H59I 109.5 . . ? H59H C59C H59I 109.5 . . ? C20C O7C C60C 113.0(7) . . ? O7C C60C C61C 108.3(5) . . ? O7C C60C H60C 110.1 . . ? C61C C60C H60C 110.0 . . ? O7C C60C H60D 110.0 . . ? C61C C60C H60D 110.1 . . ? H60C C60C H60D 108.4 . . ? O8C C61C O9C 125.6(13) . . ? O8C C61C C60C 123.4(17) . . ? O9C C61C C60C 111.0(6) . . ? C61C O9C C62C 121.5(6) . . ? C64C C62C C63C 113.6(6) . . ? C64C C62C O9C 108.2(12) . . ? C63C C62C O9C 109.8(14) . . ? C64C C62C C65C 111(2) . . ? C63C C62C C65C 111.9(15) . . ? O9C C62C C65C 101.2(6) . . ? C62C C63C H63D 109.5 . . ? C62C C63C H63E 109.5 . . ? H63D C63C H63E 109.4 . . ? C62C C63C H63F 109.4 . . ? H63D C63C H63F 109.5 . . ? H63E C63C H63F 109.5 . . ? C62C C64C H64D 109.5 . . ? C62C C64C H64E 109.5 . . ? H64D C64C H64E 109.4 . . ? C62C C64C H64F 109.4 . . ? H64D C64C H64F 109.5 . . ? H64E C64C H64F 109.5 . . ? C62C C65C H65D 109.4 . . ? C62C C65C H65E 109.5 . . ? H65D C65C H65E 109.6 . . ? C62C C65C H65F 109.5 . . ? H65D C65C H65F 109.5 . . ? H65E C65C H65F 109.4 . . ? C67C C66C C68C 110.1(18) . . ? C67C C66C C24C 108(2) . . ? C68C C66C C24C 112.6(18) . . ? C67C C66C C69C 107.8(17) . . ? C68C C66C C69C 108(2) . . ? C24C C66C C69C 110.6(13) . . ? C66C C67C H67G 109.4 . . ? C66C C67C H67H 109.6 . . ? H67G C67C H67H 109.4 . . ? C66C C67C H67I 109.4 . . ? H67G C67C H67I 109.5 . . ? H67H C67C H67I 109.5 . . ? C66C C68C H68G 109.4 . . ? C66C C68C H68H 109.5 . . ? H68G C68C H68H 109.4 . . ? C66C C68C H68I 109.4 . . ? H68G C68C H68I 109.6 . . ? H68H C68C H68I 109.5 . . ? C66C C69C H69G 109.4 . . ? C66C C69C H69H 109.5 . . ? H69G C69C H69H 109.6 . . ? C66C C69C H69I 109.5 . . ? H69G C69C H69I 109.4 . . ? H69H C69C H69I 109.4 . . ? C70D O10C C27C 120.6(19) . . ? C70D O10C C70C 24.9(10) . . ? C27C O10C C70C 109.7(16) . . ? C71C C70C O10C 122.8(8) . . ? C71C C70C H70C 106.6 . . ? O10C C70C H70C 106.7 . . ? C71C C70C H70D 106.7 . . ? O10C C70C H70D 106.6 . . ? H70C C70C H70D 106.5 . . ? O12C C71C C70C 132(3) . . ? O12C C71C O11C 126(4) . . ? C70C C71C O11C 102.2(12) . . ? C71C O12C C72C 131(2) . . ? C73C C72C O12C 109.5(19) . . ? C73C C72C C74C 113(4) . . ? O12C C72C C74C 101(4) . . ? C73C C72C C75C 113(4) . . ? O12C C72C C75C 108(5) . . ? C74C C72C C75C 110(2) . . ? C72C C73C H73G 109.6 . . ? C72C C73C H73H 109.4 . . ? H73G C73C H73H 109.5 . . ? C72C C73C H73I 109.5 . . ? H73G C73C H73I 109.4 . . ? H73H C73C H73I 109.5 . . ? C72C C74C H74G 109.6 . . ? C72C C74C H74H 109.4 . . ? H74G C74C H74H 109.5 . . ? C72C C74C H74I 109.5 . . ? H74G C74C H74I 109.4 . . ? H74H C74C H74I 109.5 . . ? C72C C75C H75G 109.4 . . ? C72C C75C H75H 109.5 . . ? H75G C75C H75H 109.6 . . ? C72C C75C H75I 109.5 . . ? H75G C75C H75I 109.5 . . ? H75H C75C H75I 109.4 . . ? O10C C70D C71D 107.6(9) . . ? O10C C70D H70E 110.2 . . ? C71D C70D H70E 110.2 . . ? O10C C70D H70F 110.2 . . ? C71D C70D H70F 110.2 . . ? H70E C70D H70F 108.5 . . ? O12D C71D C70D 139(3) . . ? O12D C71D O11D 121(3) . . ? C70D C71D O11D 100.2(14) . . ? C71D O12D C72D 128(3) . . ? O12D C72D C73D 112.6(19) . . ? O12D C72D C75D 116(5) . . ? C73D C72D C75D 111(3) . . ? O12D C72D C74D 100(3) . . ? C73D C72D C74D 108(4) . . ? C75D C72D C74D 109.0(18) . . ? C72D C73D H73J 109.4 . . ? C72D C73D H73K 109.5 . . ? H73J C73D H73K 109.5 . . ? C72D C73D H73L 109.6 . . ? H73J C73D H73L 109.5 . . ? H73K C73D H73L 109.4 . . ? C72D C74D H74J 109.4 . . ? C72D C74D H74K 109.5 . . ? H74J C74D H74K 109.6 . . ? C72D C74D H74L 109.5 . . ? H74J C74D H74L 109.5 . . ? H74K C74D H74L 109.4 . . ? C72D C75D H75J 109.6 . . ? C72D C75D H75K 109.4 . . ? H75J C75D H75K 109.5 . . ? C72D C75D H75L 109.5 . . ? H75J C75D H75L 109.4 . . ? H75K C75D H75L 109.5 . . ? C78D C76C C78C 134(3) . . ? C78D C76C C77C 71.5(9) . . ? C78C C76C C77C 115(3) . . ? C78D C76C C31C 111(2) . . ? C78C C76C C31C 108.4(11) . . ? C77C C76C C31C 111.8(18) . . ? C78D C76C C77D 111.4(11) . . ? C78C C76C C77D 77.2(17) . . ? C77C C76C C77D 42.5(13) . . ? C31C C76C C77D 109.7(9) . . ? C78D C76C C79D 111(2) . . ? C78C C76C C79D 28.0(9) . . ? C77C C76C C79D 131(3) . . ? C31C C76C C79D 111.9(7) . . ? C77D C76C C79D 102(2) . . ? C78D C76C C79C 36.0(10) . . ? C78C C76C C79C 107.9(18) . . ? C77C C76C C79C 105.8(7) . . ? C31C C76C C79C 107.3(19) . . ? C77D C76C C79C 138.6(16) . . ? C79D C76C C79C 80.7(14) . . ? C76C C77C H77G 109.5 . . ? C76C C77C H77H 109.4 . . ? H77G C77C H77H 109.5 . . ? C76C C77C H77I 109.5 . . ? H77G C77C H77I 109.4 . . ? H77H C77C H77I 109.5 . . ? C76C C78C H78G 109.5 . . ? C76C C78C H78H 109.4 . . ? H78G C78C H78H 109.5 . . ? C76C C78C H78I 109.5 . . ? H78G C78C H78I 109.4 . . ? H78H C78C H78I 109.5 . . ? C76C C79C H79G 109.5 . . ? C76C C79C H79H 109.5 . . ? H79G C79C H79H 109.4 . . ? C76C C79C H79I 109.4 . . ? H79G C79C H79I 109.5 . . ? H79H C79C H79I 109.5 . . ? C76C C77D H77J 109.5 . . ? C76C C77D H77K 109.4 . . ? H77J C77D H77K 109.5 . . ? C76C C77D H77L 109.5 . . ? H77J C77D H77L 109.5 . . ? H77K C77D H77L 109.5 . . ? C76C C78D H78J 109.5 . . ? C76C C78D H78K 109.5 . . ? H78J C78D H78K 109.5 . . ? C76C C78D H78L 109.5 . . ? H78J C78D H78L 109.5 . . ? H78K C78D H78L 109.4 . . ? C76C C79D H79J 109.5 . . ? C76C C79D H79K 109.5 . . ? H79J C79D H79K 109.5 . . ? C76C C79D H79L 109.5 . . ? H79J C79D H79L 109.5 . . ? H79K C79D H79L 109.4 . . ? C34C O13C C80C 116.7(5) . . ? O13C C80C C81C 112.4(5) . . ? O13C C80C C81D 113.6(6) . . ? C81C C80C C81D 7.2(6) . . ? O13C C80C H80C 109.1 . . ? C81C C80C H80C 109.2 . . ? C81D C80C H80C 114.4 . . ? O13C C80C H80D 109.1 . . ? C81C C80C H80D 109.1 . . ? C81D C80C H80D 102.4 . . ? H80C C80C H80D 107.8 . . ? O14C C81C O15C 119.0(18) . . ? O14C C81C C80C 127.1(19) . . ? O15C C81C C80C 105.5(8) . . ? C81C O15C C82C 123.7(8) . . ? O15C C82C C83C 106.9(12) . . ? O15C C82C C84C 102.2(11) . . ? C83C C82C C84C 112(2) . . ? O15C C82C C85C 113(2) . . ? C83C C82C C85C 111.2(10) . . ? C84C C82C C85C 111.4(14) . . ? C82C C83C H83G 109.4 . . ? C82C C83C H83H 109.5 . . ? H83G C83C H83H 109.5 . . ? C82C C83C H63I 109.5 . . ? H83G C83C H63I 109.4 . . ? H83H C83C H63I 109.4 . . ? C82C C84C H84G 109.5 . . ? C82C C84C H84H 109.4 . . ? H84G C84C H84H 109.5 . . ? C82C C84C H84I 109.4 . . ? H84G C84C H84I 109.4 . . ? H84H C84C H84I 109.5 . . ? C82C C85C H85G 109.4 . . ? C82C C85C H85H 109.4 . . ? H85G C85C H85H 109.5 . . ? C82C C85C H85I 109.5 . . ? H85G C85C H85I 109.5 . . ? H85H C85C H85I 109.4 . . ? O15D C81D O14D 125(2) . . ? O15D C81D C80C 117.2(10) . . ? O14D C81D C80C 113.1(15) . . ? C81D O15D C82D 125.2(10) . . ? O15D C82D C84D 112.4(13) . . ? O15D C82D C85D 107(2) . . ? C84D C82D C85D 114.0(13) . . ? O15D C82D C83D 97.5(14) . . ? C84D C82D C83D 112(2) . . ? C85D C82D C83D 112.9(11) . . ? C82D C83D H83L 109.5 . . ? C82D C83D H83M 109.5 . . ? H83L C83D H83M 109.5 . . ? C82D C83D H83N 109.4 . . ? H83L C83D H83N 109.4 . . ? H83M C83D H83N 109.5 . . ? C82D C84D H84L 109.5 . . ? C82D C84D H84M 109.4 . . ? H84L C84D H84M 109.4 . . ? C82D C84D H84N 109.5 . . ? H84L C84D H84N 109.5 . . ? H84M C84D H84N 109.6 . . ? C82D C85D H85L 109.4 . . ? C82D C85D H85M 109.4 . . ? H85L C85D H85M 109.5 . . ? C82D C85D H85N 109.5 . . ? H85L C85D H85N 109.5 . . ? H85M C85D H85N 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1A C86A C87A C88A -179.5(6) . . . . ? C86A C87A C88A C89A -179.6(7) . . . . ? N1B C86B C87B C88B -179.7(4) . . . . ? C86B C87B C88B C89B 175.6(5) . . . . ? C6A C1A C2A C3A 4(2) . . . . ? C35A C1A C2A C3A -175.9(15) . . . . ? C1A C2A C3A C4A -1(2) . . . . ? C1A C2A C3A C36A 178.3(14) . . . . ? C1A C2A C3A C36B -175.0(15) . . . . ? C2A C3A C4A C5A -0.8(18) . . . . ? C36A C3A C4A C5A 180.0(12) . . . . ? C36B C3A C4A C5A 172.6(14) . . . . ? C3A C4A C5A C6A -0.8(17) . . . . ? C3A C4A C5A C7A -179.7(13) . . . . ? C4A C5A C6A O1A 179.3(11) . . . . ? C7A C5A C6A O1A -1.9(15) . . . . ? C4A C5A C6A C1A 4.2(17) . . . . ? C7A C5A C6A C1A -177.0(12) . . . . ? C2A C1A C6A C5A -5.6(17) . . . . ? C35A C1A C6A C5A 174.3(13) . . . . ? C2A C1A C6A O1A 179.5(12) . . . . ? C35A C1A C6A O1A -0.6(18) . . . . ? C4A C5A C7A C8A -88.2(16) . . . . ? C6A C5A C7A C8A 93(2) . . . . ? C5A C7A C8A C13A -117.4(15) . . . . ? C5A C7A C8A C9A 64.9(16) . . . . ? C13A C8A C9A C10A 0.1(5) . . . . ? C7A C8A C9A C10A 177.9(3) . . . . ? C8A C9A C10A C11A 0.7(5) . . . . ? C8A C9A C10A C46A -175.6(4) . . . . ? C9A C10A C11A C12A -1.0(5) . . . . ? C46A C10A C11A C12A 175.4(4) . . . . ? C10A C11A C12A C13A 0.4(5) . . . . ? C10A C11A C12A C14A -176.5(3) . . . . ? C11A C12A C13A C8A 0.6(5) . . . . ? C14A C12A C13A C8A 177.4(4) . . . . ? C11A C12A C13A O4A 178.4(3) . . . . ? C14A C12A C13A O4A -4.7(5) . . . . ? C9A C8A C13A C12A -0.8(5) . . . . ? C7A C8A C13A C12A -178.5(3) . . . . ? C9A C8A C13A O4A -178.6(3) . . . . ? C7A C8A C13A O4A 3.6(5) . . . . ? C11A C12A C14A C15A -58.7(15) . . . . ? C13A C12A C14A C15A 124.6(15) . . . . ? C12A C14A C15A C20A -84(3) . . . . ? C12A C14A C15A C16A 93(2) . . . . ? C20A C15A C16A C17A 0(3) . . . . ? C14A C15A C16A C17A -178(2) . . . . ? C15A C16A C17A C18A 1(3) . . . . ? C15A C16A C17A C56A 179(100) . . . . ? C16A C17A C18A C19A -1(3) . . . . ? C56A C17A C18A C19A -179(100) . . . . ? C17A C18A C19A C20A 0(3) . . . . ? C17A C18A C19A C21A 177(3) . . . . ? C16A C15A C20A C19A -1(3) . . . . ? C14A C15A C20A C19A 177(2) . . . . ? C16A C15A C20A O7A -179(100) . . . . ? C14A C15A C20A O7A -1(3) . . . . ? C18A C19A C20A C15A 1(3) . . . . ? C21A C19A C20A C15A -176(3) . . . . ? C18A C19A C20A O7A 179(100) . . . . ? C21A C19A C20A O7A 2(3) . . . . ? C18A C19A C21A C22A -88(2) . . . . ? C20A C19A C21A C22A 89(3) . . . . ? C19A C21A C22A C23A 50.5(15) . . . . ? C19A C21A C22A C27A -130.7(15) . . . . ? C27A C22A C23A C24A -0.2(13) . . . . ? C21A C22A C23A C24A 178.6(9) . . . . ? C22A C23A C24A C25A 2.8(14) . . . . ? C22A C23A C24A C66A -172.3(10) . . . . ? C23A C24A C25A C26A -2.2(14) . . . . ? C66A C24A C25A C26A 172.9(11) . . . . ? C24A C25A C26A C27A -1.0(13) . . . . ? C24A C25A C26A C28A -177.0(10) . . . . ? C25A C26A C27A C22A 3.8(11) . . . . ? C28A C26A C27A C22A 179.7(7) . . . . ? C25A C26A C27A O10A -177.1(7) . . . . ? C28A C26A C27A O10A -1.1(10) . . . . ? C23A C22A C27A C26A -3.2(11) . . . . ? C21A C22A C27A C26A 178.0(8) . . . . ? C23A C22A C27A O10A 177.7(7) . . . . ? C21A C22A C27A O10A -1.2(10) . . . . ? C27A C26A C28A C29A 117.5(19) . . . . ? C25A C26A C28A C29A -66.6(18) . . . . ? C26A C28A C29A C30A 90(2) . . . . ? C26A C28A C29A C34A -89(3) . . . . ? C34A C29A C30A C31A 2(3) . . . . ? C28A C29A C30A C31A -178(2) . . . . ? C29A C30A C31A C32A 0(3) . . . . ? C29A C30A C31A C76A -177.6(18) . . . . ? C30A C31A C32A C33A 0(3) . . . . ? C76A C31A C32A C33A 177.6(19) . . . . ? C31A C32A C33A C34A -2(3) . . . . ? C31A C32A C33A C35A 179.7(19) . . . . ? C32A C33A C34A C29A 4(2) . . . . ? C35A C33A C34A C29A -177.4(18) . . . . ? C32A C33A C34A O13A 180(100) . . . . ? C35A C33A C34A O13A -2(2) . . . . ? C30A C29A C34A C33A -4(2) . . . . ? C28A C29A C34A C33A 175(2) . . . . ? C30A C29A C34A O13A -180(100) . . . . ? C28A C29A C34A O13A 0(2) . . . . ? C2A C1A C35A C33A 73.0(14) . . . . ? C6A C1A C35A C33A -106.9(17) . . . . ? C34A C33A C35A C1A 109(2) . . . . ? C32A C33A C35A C1A -72.2(16) . . . . ? C2A C3A C36A C39A -48.7(17) . . . . ? C4A C3A C36A C39A 130.5(15) . . . . ? C36B C3A C36A C39A -83(3) . . . . ? C2A C3A C36A C37A 68.7(13) . . . . ? C4A C3A C36A C37A -112.1(11) . . . . ? C36B C3A C36A C37A 34(3) . . . . ? C2A C3A C36A C38A -171.7(15) . . . . ? C4A C3A C36A C38A 7.5(16) . . . . ? C36B C3A C36A C38A 154(4) . . . . ? C2A C3A C36B C38B -117.5(13) . . . . ? C4A C3A C36B C38B 69.1(15) . . . . ? C36A C3A C36B C38B 31(3) . . . . ? C2A C3A C36B C39B 2(2) . . . . ? C4A C3A C36B C39B -171(2) . . . . ? C36A C3A C36B C39B 151(4) . . . . ? C2A C3A C36B C37B 126(2) . . . . ? C4A C3A C36B C37B -47(2) . . . . ? C36A C3A C36B C37B -85(4) . . . . ? C5A C6A O1A C40A 120.4(10) . . . . ? C1A C6A O1A C40A -64.5(12) . . . . ? C6A O1A C40A C41A -97.0(10) . . . . ? O1A C40A C41A O2A 18.4(13) . . . . ? O1A C40A C41A O3A -164.9(10) . . . . ? O2A C41A O3A C42A 3.2(12) . . . . ? C40A C41A O3A C42A -173.5(8) . . . . ? C41A O3A C42A C43A 62.4(15) . . . . ? C41A O3A C42A C45A -178.0(8) . . . . ? C41A O3A C42A C44A -60.7(19) . . . . ? C11A C10A C46A C48A 138.5(5) . . . . ? C9A C10A C46A C48A -45.4(5) . . . . ? C11A C10A C46A C48B 172.0(5) . . . . ? C9A C10A C46A C48B -11.9(6) . . . . ? C11A C10A C46A C47A -102.8(7) . . . . ? C9A C10A C46A C47A 73.3(7) . . . . ? C11A C10A C46A C49B -67.7(6) . . . . ? C9A C10A C46A C49B 108.4(6) . . . . ? C11A C10A C46A C49A 16.0(6) . . . . ? C9A C10A C46A C49A -167.9(6) . . . . ? C11A C10A C46A C47B 50.3(6) . . . . ? C9A C10A C46A C47B -133.5(6) . . . . ? C12A C13A O4A C50A 106.2(4) . . . . ? C8A C13A O4A C50A -75.9(5) . . . . ? C13A O4A C50A C51A -128.7(14) . . . . ? O4A C50A C51A O5B -20(3) . . . . ? O4A C50A C51A O5A 12(4) . . . . ? O4A C50A C51A O6A -174(2) . . . . ? O4A C50A C51A O6B 164(2) . . . . ? O5B C51A O6A C52A 36(3) . . . . ? O5A C51A O6A C52A 3(4) . . . . ? O6B C51A O6A C52A -82(4) . . . . ? C50A C51A O6A C52A -171(2) . . . . ? C51A O6A C52A C54A 179(4) . . . . ? C51A O6A C52A C55A 59(3) . . . . ? C51A O6A C52A C53A -64(3) . . . . ? O5B C51A O6B C52B 1(4) . . . . ? O5A C51A O6B C52B -28(4) . . . . ? O6A C51A O6B C52B 78(6) . . . . ? C50A C51A O6B C52B 176(2) . . . . ? C51A O6B C52B C54B 173(3) . . . . ? C51A O6B C52B C55B 56(3) . . . . ? C51A O6B C52B C53B -68(2) . . . . ? C18A C17A C56A C59A -168(4) . . . . ? C16A C17A C56A C59A 13(4) . . . . ? C18A C17A C56A C57A -43(3) . . . . ? C16A C17A C56A C57A 139(3) . . . . ? C18A C17A C56A C57B -6(4) . . . . ? C16A C17A C56A C57B 176(4) . . . . ? C18A C17A C56A C58B 118(2) . . . . ? C16A C17A C56A C58B -60(2) . . . . ? C18A C17A C56A C58A 72(3) . . . . ? C16A C17A C56A C58A -106(2) . . . . ? C18A C17A C56A C59B -125(3) . . . . ? C16A C17A C56A C59B 57(3) . . . . ? C15A C20A O7A C60A -92.5(18) . . . . ? C19A C20A O7A C60A 89.5(19) . . . . ? C20A O7A C60A C61A -174.8(5) . . . . ? O7A C60A C61A O8A -1.2(8) . . . . ? O7A C60A C61A O9A 178.4(4) . . . . ? O8A C61A O9A C62A 1.6(8) . . . . ? C60A C61A O9A C62A -178.0(5) . . . . ? C61A O9A C62A C65A 59(2) . . . . ? C61A O9A C62A C64A 176.9(5) . . . . ? C61A O9A C62A C63A -66(2) . . . . ? C23A C24A C66A C67A 86.3(11) . . . . ? C25A C24A C66A C67A -88.6(12) . . . . ? C23A C24A C66A C69A -31.9(15) . . . . ? C25A C24A C66A C69A 153.3(13) . . . . ? C23A C24A C66A C68A -154.1(13) . . . . ? C25A C24A C66A C68A 31.0(15) . . . . ? C26A C27A O10A C70A 96.7(7) . . . . ? C22A C27A O10A C70A -84.1(7) . . . . ? C27A O10A C70A C71A 136.0(17) . . . . ? O10A C70A C71A O11A -5(3) . . . . ? O10A C70A C71A O12A 177(2) . . . . ? O11A C71A O12A C72A -3(3) . . . . ? C70A C71A O12A C72A 175(2) . . . . ? O11A C71A O12A C72B -4(3) . . . . ? C70A C71A O12A C72B 174(2) . . . . ? C71A O12A C72A C74A 60(2) . . . . ? C72B O12A C72A C74A 62(7) . . . . ? C71A O12A C72A C75A -63(2) . . . . ? C72B O12A C72A C75A -61(7) . . . . ? C71A O12A C72A C73A 180(100) . . . . ? C72B O12A C72A C73A -179(7) . . . . ? C71A O12A C72B C75B -30(4) . . . . ? C72A O12A C72B C75B 152(10) . . . . ? C71A O12A C72B C74B 91(2) . . . . ? C72A O12A C72B C74B -88(10) . . . . ? C71A O12A C72B C73B -154(5) . . . . ? C72A O12A C72B C73B 28(11) . . . . ? C30A C31A C76A C79A 172(3) . . . . ? C32A C31A C76A C79A -6(3) . . . . ? C30A C31A C76A C78A -65(2) . . . . ? C32A C31A C76A C78A 117.2(19) . . . . ? C30A C31A C76A C77B 118(2) . . . . ? C32A C31A C76A C77B -60.0(19) . . . . ? C30A C31A C76A C79B -5(3) . . . . ? C32A C31A C76A C79B 177(3) . . . . ? C30A C31A C76A C77A 53(2) . . . . ? C32A C31A C76A C77A -125(2) . . . . ? C30A C31A C76A C78B -125(2) . . . . ? C32A C31A C76A C78B 57(2) . . . . ? C33A C34A O13A C80A 114.8(16) . . . . ? C29A C34A O13A C80A -69.5(18) . . . . ? C34A O13A C80A C81A -105.5(13) . . . . ? O13A C80A C81A O14B -14(3) . . . . ? O13A C80A C81A O14A 22.2(15) . . . . ? O13A C80A C81A O15A -168.9(13) . . . . ? O13A C80A C81A O15B 167.2(18) . . . . ? O14B C81A O15A C82A 32.1(15) . . . . ? O14A C81A O15A C82A -3(2) . . . . ? O15B C81A O15A C82A -87(3) . . . . ? C80A C81A O15A C82A -171.8(12) . . . . ? C81A O15A C82A C83A 65(3) . . . . ? C81A O15A C82A C84A -60(3) . . . . ? C81A O15A C82A C85A -176.6(18) . . . . ? O14B C81A O15B C82B -3(3) . . . . ? O14A C81A O15B C82B -36(3) . . . . ? O15A C81A O15B C82B 73(4) . . . . ? C80A C81A O15B C82B 176(2) . . . . ? C81A O15B C82B C83B 58(2) . . . . ? C81A O15B C82B C85B 177(3) . . . . ? C81A O15B C82B C84B -63(3) . . . . ? C6C C1C C2C C3C 0.9(8) . . . . ? C35C C1C C2C C3C -179.5(5) . . . . ? C1C C2C C3C C4C 1.9(8) . . . . ? C1C C2C C3C C36C -177.9(5) . . . . ? C2C C3C C4C C5C -1.5(7) . . . . ? C36C C3C C4C C5C 178.3(4) . . . . ? C3C C4C C5C C6C -1.7(7) . . . . ? C3C C4C C5C C7C 177.9(4) . . . . ? C2C C1C C6C C5C -4.5(8) . . . . ? C35C C1C C6C C5C 176.0(5) . . . . ? C2C C1C C6C O1C 177.5(4) . . . . ? C35C C1C C6C O1C -2.0(7) . . . . ? C4C C5C C6C C1C 4.8(7) . . . . ? C7C C5C C6C C1C -174.8(5) . . . . ? C4C C5C C6C O1C -177.1(4) . . . . ? C7C C5C C6C O1C 3.3(6) . . . . ? C4C C5C C7C C8C -79.0(6) . . . . ? C6C C5C C7C C8C 100.6(7) . . . . ? C5C C7C C8C C9C 63.5(6) . . . . ? C5C C7C C8C C13C -115.9(6) . . . . ? C13C C8C C9C C10C 0.9(6) . . . . ? C7C C8C C9C C10C -178.5(3) . . . . ? C8C C9C C10C C11C 0.5(6) . . . . ? C8C C9C C10C C46C -177.5(4) . . . . ? C9C C10C C11C C12C -1.8(6) . . . . ? C46C C10C C11C C12C 176.2(4) . . . . ? C10C C11C C12C C13C 1.6(6) . . . . ? C10C C11C C12C C14C -177.4(4) . . . . ? C11C C12C C13C O4C 177.7(3) . . . . ? C14C C12C C13C O4C -3.4(5) . . . . ? C11C C12C C13C C8C 0.0(5) . . . . ? C14C C12C C13C C8C 178.9(3) . . . . ? C9C C8C C13C C12C -1.2(5) . . . . ? C7C C8C C13C C12C 178.3(3) . . . . ? C9C C8C C13C O4C -178.8(3) . . . . ? C7C C8C C13C O4C 0.6(5) . . . . ? C11C C12C C14C C15C -58.3(8) . . . . ? C13C C12C C14C C15C 122.8(7) . . . . ? C12C C14C C15C C16C 89.1(11) . . . . ? C12C C14C C15C C20C -89.7(12) . . . . ? C20C C15C C16C C17C 1.3(16) . . . . ? C14C C15C C16C C17C -177.5(11) . . . . ? C15C C16C C17C C18C 0.8(17) . . . . ? C15C C16C C17C C56C -178.9(11) . . . . ? C16C C17C C18C C19C -0.4(17) . . . . ? C56C C17C C18C C19C 179.3(13) . . . . ? C17C C18C C19C C20C -2.0(17) . . . . ? C17C C18C C19C C21C 178.5(13) . . . . ? C18C C19C C20C C15C 4.3(16) . . . . ? C21C C19C C20C C15C -176.3(11) . . . . ? C18C C19C C20C O7C -178.0(10) . . . . ? C21C C19C C20C O7C 1.5(14) . . . . ? C16C C15C C20C C19C -3.9(15) . . . . ? C14C C15C C20C C19C 174.9(11) . . . . ? C16C C15C C20C O7C 178.3(9) . . . . ? C14C C15C C20C O7C -2.8(13) . . . . ? C18C C19C C21C C22C -86.3(13) . . . . ? C20C C19C C21C C22C 94.3(15) . . . . ? C19C C21C C22C C23C 49.1(10) . . . . ? C19C C21C C22C C27C -130.6(9) . . . . ? C27C C22C C23C C24C 0.9(6) . . . . ? C21C C22C C23C C24C -178.8(4) . . . . ? C22C C23C C24C C25C 2.9(6) . . . . ? C22C C23C C24C C66C -172.9(5) . . . . ? C23C C24C C25C C26C -2.5(6) . . . . ? C66C C24C C25C C26C 173.2(5) . . . . ? C24C C25C C26C C27C -1.7(6) . . . . ? C24C C25C C26C C28C -178.3(4) . . . . ? C23C C22C C27C O10C 175.9(3) . . . . ? C21C C22C C27C O10C -4.3(5) . . . . ? C23C C22C C27C C26C -5.3(5) . . . . ? C21C C22C C27C C26C 174.4(4) . . . . ? C25C C26C C27C C22C 5.7(5) . . . . ? C28C C26C C27C C22C -177.7(3) . . . . ? C25C C26C C27C O10C -175.6(3) . . . . ? C28C C26C C27C O10C 1.0(5) . . . . ? C25C C26C C28C C29C -64.2(10) . . . . ? C27C C26C C28C C29C 119.4(9) . . . . ? C26C C28C C29C C34C -88.4(14) . . . . ? C26C C28C C29C C30C 89.4(12) . . . . ? C34C C29C C30C C31C 0.1(13) . . . . ? C28C C29C C30C C31C -177.9(10) . . . . ? C29C C30C C31C C32C -0.7(13) . . . . ? C29C C30C C31C C76C 179.8(9) . . . . ? C30C C31C C32C C33C 1.7(12) . . . . ? C76C C31C C32C C33C -178.8(8) . . . . ? C31C C32C C33C C34C -2.0(11) . . . . ? C31C C32C C33C C35C 178.9(8) . . . . ? C30C C29C C34C C33C -0.4(12) . . . . ? C28C C29C C34C C33C 177.4(9) . . . . ? C30C C29C C34C O13C -177.8(8) . . . . ? C28C C29C C34C O13C 0.1(12) . . . . ? C32C C33C C34C C29C 1.3(11) . . . . ? C35C C33C C34C C29C -179.6(8) . . . . ? C32C C33C C34C O13C 178.7(7) . . . . ? C35C C33C C34C O13C -2.2(10) . . . . ? C32C C33C C35C C1C -75.0(7) . . . . ? C34C C33C C35C C1C 105.9(8) . . . . ? C6C C1C C35C C33C -113.6(6) . . . . ? C2C C1C C35C C33C 66.9(6) . . . . ? C2C C3C C36C C37D 163.3(7) . . . . ? C4C C3C C36C C37D -16.5(8) . . . . ? C2C C3C C36C C38C 4.9(9) . . . . ? C4C C3C C36C C38C -174.9(7) . . . . ? C2C C3C C36C C37C 128.7(6) . . . . ? C4C C3C C36C C37C -51.1(7) . . . . ? C2C C3C C36C C38D 42.5(8) . . . . ? C4C C3C C36C C38D -137.2(7) . . . . ? C2C C3C C36C C39D -73.7(8) . . . . ? C4C C3C C36C C39D 106.5(7) . . . . ? C2C C3C C36C C39C -118.0(6) . . . . ? C4C C3C C36C C39C 62.2(7) . . . . ? C1C C6C O1C C40C -84.9(5) . . . . ? C5C C6C O1C C40C 96.9(5) . . . . ? C6C O1C C40C C41C -151.3(4) . . . . ? O1C C40C C41C O2D 21.8(12) . . . . ? O1C C40C C41C O2C -17.8(10) . . . . ? O1C C40C C41C O3D 179.1(6) . . . . ? O1C C40C C41C O3C 174.1(6) . . . . ? O2D C41C O3C C42C -22.6(14) . . . . ? O2C C41C O3C C42C 15.9(13) . . . . ? O3D C41C O3C C42C 44(3) . . . . ? C40C C41C O3C C42C -177.3(7) . . . . ? C41C O3C C42C C45C 81.5(10) . . . . ? C41C O3C C42C C43C -38.9(12) . . . . ? C41C O3C C42C C44C -162.3(9) . . . . ? O2D C41C O3D C42D -10.3(14) . . . . ? O2C C41C O3D C42D 27.0(12) . . . . ? O3C C41C O3D C42D -127(4) . . . . ? C40C C41C O3D C42D -170.2(7) . . . . ? C41C O3D C42D C45D 40.9(12) . . . . ? C41C O3D C42D C43D -81.9(10) . . . . ? C41C O3D C42D C44D 163.1(9) . . . . ? C11C C10C C46C C47D 168.4(7) . . . . ? C9C C10C C46C C47D -13.7(8) . . . . ? C11C C10C C46C C47C 132.4(5) . . . . ? C9C C10C C46C C47C -49.8(6) . . . . ? C11C C10C C46C C48C 10.8(7) . . . . ? C9C C10C C46C C48C -171.4(6) . . . . ? C11C C10C C46C C48D 44.0(8) . . . . ? C9C C10C C46C C48D -138.2(7) . . . . ? C11C C10C C46C C49C -110.2(7) . . . . ? C9C C10C C46C C49C 67.7(7) . . . . ? C11C C10C C46C C49D -73.1(6) . . . . ? C9C C10C C46C C49D 104.7(5) . . . . ? C12C C13C O4C C50C 101.5(4) . . . . ? C8C C13C O4C C50C -80.7(4) . . . . ? C13C O4C C50C C51C -129.3(6) . . . . ? O4C C50C C51C O5C -2.0(12) . . . . ? O4C C50C C51C O6C 179.6(7) . . . . ? O5C C51C O6C C52C 4.2(14) . . . . ? C50C C51C O6C C52C -177.4(8) . . . . ? C51C O6C C52C C54D -77.2(11) . . . . ? C51C O6C C52C C54C -48.9(13) . . . . ? C51C O6C C52C C53C 78.2(10) . . . . ? C51C O6C C52C C53D 46.9(14) . . . . ? C51C O6C C52C C55C -165.9(11) . . . . ? C51C O6C C52C C55D 160.2(6) . . . . ? C18C C17C C56C C58C 115.0(12) . . . . ? C16C C17C C56C C58C -65.4(12) . . . . ? C18C C17C C56C C59C -6.3(18) . . . . ? C16C C17C C56C C59C 173.4(15) . . . . ? C18C C17C C56C C57C -125.4(11) . . . . ? C16C C17C C56C C57C 54.2(10) . . . . ? C19C C20C O7C C60C 90.1(10) . . . . ? C15C C20C O7C C60C -92.0(9) . . . . ? C20C O7C C60C C61C -162.8(4) . . . . ? O7C C60C C61C O8C -5.4(7) . . . . ? O7C C60C C61C O9C 173.4(4) . . . . ? O8C C61C O9C C62C -4.3(9) . . . . ? C60C C61C O9C C62C 176.9(5) . . . . ? C61C O9C C62C C64C -61.3(12) . . . . ? C61C O9C C62C C63C 63.2(9) . . . . ? C61C O9C C62C C65C -178.4(6) . . . . ? C25C C24C C66C C67C -101.3(6) . . . . ? C23C C24C C66C C67C 74.3(7) . . . . ? C25C C24C C66C C68C 20.5(8) . . . . ? C23C C24C C66C C68C -164.0(7) . . . . ? C25C C24C C66C C69C 140.8(7) . . . . ? C23C C24C C66C C69C -43.6(8) . . . . ? C22C C27C O10C C70D -59.9(6) . . . . ? C26C C27C O10C C70D 121.4(5) . . . . ? C22C C27C O10C C70C -84.7(5) . . . . ? C26C C27C O10C C70C 96.5(5) . . . . ? C70D O10C C70C C71C 100(4) . . . . ? C27C O10C C70C C71C -138.7(10) . . . . ? O10C C70C C71C O12C 169(2) . . . . ? O10C C70C C71C O11C -10.8(18) . . . . ? C70C C71C O12C C72C -174.8(18) . . . . ? O11C C71C O12C C72C 5(3) . . . . ? C71C O12C C72C C73C -68(3) . . . . ? C71C O12C C72C C74C 172(4) . . . . ? C71C O12C C72C C75C 56(3) . . . . ? C27C O10C C70D C71D -125.2(11) . . . . ? C70C O10C C70D C71D -55(4) . . . . ? O10C C70D C71D O12D 6(2) . . . . ? O10C C70D C71D O11D -174(2) . . . . ? C70D C71D O12D C72D 175(2) . . . . ? O11D C71D O12D C72D -4(3) . . . . ? C71D O12D C72D C73D 64(3) . . . . ? C71D O12D C72D C75D -65(4) . . . . ? C71D O12D C72D C74D 178(3) . . . . ? C32C C31C C76C C78D -88.9(13) . . . . ? C30C C31C C76C C78D 90.5(14) . . . . ? C32C C31C C76C C78C 116.8(10) . . . . ? C30C C31C C76C C78C -63.8(11) . . . . ? C32C C31C C76C C77C -11.3(15) . . . . ? C30C C31C C76C C77C 168.1(14) . . . . ? C32C C31C C76C C77D 34.2(13) . . . . ? C30C C31C C76C C77D -146.3(12) . . . . ? C32C C31C C76C C79D 146.4(13) . . . . ? C30C C31C C76C C79D -34.1(14) . . . . ? C32C C31C C76C C79C -126.9(15) . . . . ? C30C C31C C76C C79C 52.6(16) . . . . ? C29C C34C O13C C80C -73.0(10) . . . . ? C33C C34C O13C C80C 109.5(8) . . . . ? C34C O13C C80C C81C -119.3(7) . . . . ? C34C O13C C80C C81D -111.6(10) . . . . ? O13C C80C C81C O14C 31.8(10) . . . . ? C81D C80C C81C O14C -69(8) . . . . ? O13C C80C C81C O15C 179.1(6) . . . . ? C81D C80C C81C O15C 78(8) . . . . ? O14C C81C O15C C82C -14.1(15) . . . . ? C80C C81C O15C C82C -164.6(8) . . . . ? C81C O15C C82C C83C -55.4(13) . . . . ? C81C O15C C82C C84C -173.1(12) . . . . ? C81C O15C C82C C85C 67.1(12) . . . . ? O13C C80C C81D O15D 163.6(10) . . . . ? C81C C80C C81D O15D -114(10) . . . . ? O13C C80C C81D O14D -39.9(16) . . . . ? C81C C80C C81D O14D 42(9) . . . . ? O14D C81D O15D C82D 10.1(17) . . . . ? C80C C81D O15D C82D 163.5(11) . . . . ? C81D O15D C82D C84D -74.4(14) . . . . ? C81D O15D C82D C85D 51.3(12) . . . . ? C81D O15D C82D C83D 168.1(12) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 20.81 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.303 _refine_diff_density_min -0.276 _refine_diff_density_rms 0.041