# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Rajendra Rathore' 'Sergey V. Lindeman' 'Ruchi Shukla' _publ_contact_author_name 'Rajendra Rathore' _publ_contact_author_address ; Department of Chemistry Marquette University P.O. Box 1881 Milwaukee Wisconsin 53201-1881 UNITED STATES OF AMERICA ; _publ_contact_author_email 'RAJENDRA.RATHORE@MARQUETTE.EDU ' _publ_requested_journal 'Chemical Communications' _publ_section_title ; Penetration of an Acetonitrile Molecule Deep Within the Ethereal Cavity of a Hexaarylbenzene-Based Receptor via a Synergy of C-H***O/C-H***pi Interactions ; data_raj123 _database_code_depnum_ccdc_archive 'CCDC 647363' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C75 H88.50 N1.50 O6.13' _chemical_formula_weight 1108.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.1227(6) _cell_length_b 21.6227(10) _cell_length_c 23.5476(10) _cell_angle_alpha 107.8180(10) _cell_angle_beta 92.4520(10) _cell_angle_gamma 102.2070(10) _cell_volume 6646.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5486 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.108 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2392 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9670 _exptl_absorpt_correction_T_max 0.9857 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73492 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_sigmaI/netI 0.0275 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 26.40 _reflns_number_total 27031 _reflns_number_gt 21380 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XM-2004/1 (Bruker, 2004)' _computing_structure_refinement 'XH/SHELXTL v6.12 (Bruker, 2001)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+3.1364P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27031 _refine_ls_number_parameters 1533 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0719 _refine_ls_R_factor_gt 0.0584 _refine_ls_wR_factor_ref 0.1641 _refine_ls_wR_factor_gt 0.1561 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.095 _refine_ls_shift/su_mean 0.001 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 0.68118(13) -0.02065(8) 0.66514(7) 0.0561(4) Uani 1 1 d . B . O2 O 0.87092(15) 0.07906(11) 0.69971(10) 0.0796(6) Uani 1 1 d . . . O3 O 0.87303(9) 0.24775(7) 0.71795(5) 0.0325(3) Uani 1 1 d . . . O4 O 0.68393(9) 0.27741(7) 0.69682(6) 0.0333(3) Uani 1 1 d . . . O5 O 0.47470(10) 0.17208(7) 0.66581(6) 0.0375(3) Uani 1 1 d . . . O6 O 0.48259(11) 0.03098(7) 0.64404(6) 0.0443(4) Uani 1 1 d . . . C1 C 0.63268(14) 0.07732(9) 0.76117(8) 0.0320(4) Uani 1 1 d . . . C2 C 0.73139(14) 0.10961(9) 0.77635(8) 0.0319(4) Uani 1 1 d . . . C3 C 0.76154(13) 0.17904(9) 0.78675(8) 0.0290(4) Uani 1 1 d . . . C4 C 0.69138(13) 0.21536(9) 0.78328(7) 0.0273(4) Uani 1 1 d . . . C5 C 0.59171(13) 0.18297(9) 0.76900(7) 0.0275(4) Uani 1 1 d . . . C6 C 0.56261(13) 0.11376(9) 0.75743(8) 0.0296(4) Uani 1 1 d . . . C7 C 0.59887(15) 0.00343(9) 0.75076(10) 0.0400(5) Uani 1 1 d . B . C8 C 0.54042(15) -0.01851(10) 0.78998(11) 0.0438(5) Uani 1 1 d . . . H8A H 0.5252 0.0139 0.8236 0.053 Uiso 1 1 calc R A 1 C9 C 0.50290(18) -0.08612(11) 0.78236(14) 0.0604(7) Uani 0.50 1 d PD B 1 C13 C 0.4368(4) -0.1052(3) 0.8346(3) 0.0528(16) Uiso 0.50 1 d PD B 1 H13B H 0.4566 -0.1450 0.8399 0.063 Uiso 0.50 1 calc PR B 1 C14 C 0.4450(4) -0.0584(3) 0.8954(3) 0.0683(15) Uiso 0.50 1 d PD B 1 H14D H 0.4000 -0.0787 0.9189 0.103 Uiso 0.50 1 calc PR B 1 H14E H 0.4284 -0.0172 0.8936 0.103 Uiso 0.50 1 calc PR B 1 H14F H 0.5120 -0.0479 0.9146 0.103 Uiso 0.50 1 calc PR B 1 C15 C 0.3307(5) -0.1313(4) 0.8063(3) 0.071(2) Uiso 0.50 1 d PD B 1 H15D H 0.2895 -0.1423 0.8360 0.107 Uiso 0.50 1 calc PR B 1 H15E H 0.3250 -0.1715 0.7716 0.107 Uiso 0.50 1 calc PR B 1 H15F H 0.3097 -0.0969 0.7934 0.107 Uiso 0.50 1 calc PR B 1 C9B C 0.50290(18) -0.08612(11) 0.78236(14) 0.0604(7) Uani 0.50 1 d PD B 2 C13B C 0.4390(4) -0.1118(3) 0.8154(3) 0.0572(18) Uiso 0.50 1 d PD B 2 H13C H 0.4295 -0.0714 0.8473 0.069 Uiso 0.50 1 calc PR B 2 C14B C 0.4869(7) -0.1476(5) 0.8498(4) 0.114(3) Uiso 0.50 1 d PD B 2 H14G H 0.5512 -0.1197 0.8691 0.171 Uiso 0.50 1 calc PR B 2 H14H H 0.4944 -0.1901 0.8221 0.171 Uiso 0.50 1 calc PR B 2 H14I H 0.4463 -0.1563 0.8805 0.171 Uiso 0.50 1 calc PR B 2 C15B C 0.3386(6) -0.1486(5) 0.7879(4) 0.088(3) Uiso 0.50 1 d PD B 2 H15G H 0.3114 -0.1233 0.7659 0.131 Uiso 0.50 1 calc PR B 2 H15H H 0.2979 -0.1544 0.8194 0.131 Uiso 0.50 1 calc PR B 2 H15I H 0.3401 -0.1926 0.7601 0.131 Uiso 0.50 1 calc PR B 2 C10 C 0.5251(2) -0.13187(12) 0.73277(16) 0.0711(9) Uani 1 1 d . . . H10B H 0.4997 -0.1782 0.7259 0.085 Uiso 1 1 calc R B 1 C11 C 0.5829(2) -0.11217(12) 0.69305(14) 0.0666(8) Uani 1 1 d . B . H11B H 0.5970 -0.1449 0.6593 0.080 Uiso 1 1 calc R . . C12 C 0.62129(17) -0.04441(11) 0.70188(11) 0.0484(6) Uani 1 1 d . . . C16 C 0.6981(2) -0.06832(14) 0.61153(12) 0.0691(8) Uani 1 1 d . . . H16C H 0.6368 -0.0881 0.5839 0.083 Uiso 1 1 calc R B . H16D H 0.7196 -0.1048 0.6216 0.083 Uiso 1 1 calc R . . C17 C 0.7738(3) -0.03551(17) 0.58164(14) 0.0827(10) Uani 1 1 d . B . H17C H 0.7588 0.0067 0.5802 0.099 Uiso 1 1 calc R . . H17D H 0.7707 -0.0649 0.5397 0.099 Uiso 1 1 calc R . . C18 C 0.8769(3) -0.0200(2) 0.6120(2) 0.131(2) Uani 1 1 d . . . H18C H 0.8773 -0.0477 0.6385 0.158 Uiso 1 1 calc R B . H18D H 0.9194 -0.0342 0.5805 0.158 Uiso 1 1 calc R . . C19 C 0.9218(3) 0.0521(3) 0.64888(18) 0.1257(18) Uani 1 1 d . B . H19C H 0.9899 0.0558 0.6639 0.151 Uiso 1 1 calc R . . H19D H 0.9237 0.0800 0.6223 0.151 Uiso 1 1 calc R . . C20 C 0.87095(19) 0.05433(14) 0.74731(13) 0.0607(7) Uani 1 1 d . . . C21 C 0.9340(2) 0.01515(17) 0.75921(19) 0.0910(13) Uani 1 1 d . . . H21B H 0.9838 0.0058 0.7343 0.109 Uiso 1 1 calc R . . C22 C 0.9227(3) -0.00924(16) 0.80696(18) 0.0840(11) Uani 1 1 d . . . H22B H 0.9655 -0.0351 0.8144 0.101 Uiso 1 1 calc R . . C23 C 0.8530(2) 0.00236(12) 0.84326(14) 0.0654(8) Uani 1 1 d . . . C24 C 0.79404(17) 0.04295(10) 0.83250(11) 0.0460(5) Uani 1 1 d . . . H24B H 0.7461 0.0531 0.8587 0.055 Uiso 1 1 calc R . . C25 C 0.80196(15) 0.06934(10) 0.78538(10) 0.0418(5) Uani 1 1 d . . . C26 C 0.8390(3) -0.02943(14) 0.89301(16) 0.0833(11) Uani 1 1 d . . . H26B H 0.8614 -0.0720 0.8794 0.100 Uiso 1 1 calc R . . C27 C 0.9022(3) 0.01395(19) 0.95027(17) 0.0990(12) Uani 1 1 d . . . H27D H 0.9701 0.0249 0.9421 0.149 Uiso 1 1 calc R . . H27E H 0.8975 -0.0100 0.9796 0.149 Uiso 1 1 calc R . . H27F H 0.8800 0.0553 0.9664 0.149 Uiso 1 1 calc R . . C28 C 0.7341(3) -0.0477(2) 0.9041(3) 0.136(2) Uani 1 1 d . . . H28D H 0.7298 -0.0676 0.9364 0.204 Uiso 1 1 calc R . . H28E H 0.6956 -0.0799 0.8674 0.204 Uiso 1 1 calc R . . H28F H 0.7085 -0.0074 0.9158 0.204 Uiso 1 1 calc R . . C29 C 0.86739(13) 0.21367(9) 0.80430(8) 0.0288(4) Uani 1 1 d . . . C30 C 0.91487(14) 0.21219(9) 0.85675(8) 0.0326(4) Uani 1 1 d . . . H30B H 0.8784 0.1902 0.8809 0.039 Uiso 1 1 calc R . . C31 C 1.01382(14) 0.24161(9) 0.87541(8) 0.0346(4) Uani 1 1 d . . . C32 C 1.06525(15) 0.27344(10) 0.83948(9) 0.0377(4) Uani 1 1 d . . . H32B H 1.1328 0.2936 0.8509 0.045 Uiso 1 1 calc R . . C33 C 1.02043(14) 0.27664(10) 0.78727(9) 0.0349(4) Uani 1 1 d . . . H33B H 1.0573 0.2991 0.7635 0.042 Uiso 1 1 calc R . . C34 C 0.92143(13) 0.24707(9) 0.76940(8) 0.0300(4) Uani 1 1 d . . . C35 C 1.06519(16) 0.23959(11) 0.93283(9) 0.0422(5) Uani 1 1 d . . . H35B H 1.1336 0.2382 0.9242 0.051 Uiso 1 1 calc R . . C36 C 1.02651(19) 0.17771(14) 0.94890(12) 0.0587(6) Uani 1 1 d . . . H36D H 1.0637 0.1802 0.9860 0.088 Uiso 1 1 calc R . . H36E H 1.0330 0.1384 0.9163 0.088 Uiso 1 1 calc R . . H36F H 0.9576 0.1742 0.9549 0.088 Uiso 1 1 calc R . . C37 C 1.0742(2) 0.30348(13) 0.98377(11) 0.0665(8) Uani 1 1 d . . . H37D H 1.1079 0.3006 1.0198 0.100 Uiso 1 1 calc R . . H37E H 1.0090 0.3104 0.9917 0.100 Uiso 1 1 calc R . . H37F H 1.1115 0.3410 0.9729 0.100 Uiso 1 1 calc R . . C38 C 0.92922(15) 0.28404(11) 0.68405(9) 0.0380(4) Uani 1 1 d . . . H38C H 0.9853 0.2644 0.6716 0.046 Uiso 1 1 calc R . . H38D H 0.9551 0.3311 0.7097 0.046 Uiso 1 1 calc R . . C39 C 0.86795(16) 0.28215(11) 0.62885(9) 0.0401(5) Uani 1 1 d . . . H39C H 0.8279 0.2360 0.6101 0.048 Uiso 1 1 calc R . . H39D H 0.9126 0.2918 0.5997 0.048 Uiso 1 1 calc R . . C40 C 0.79983(15) 0.32985(11) 0.63821(10) 0.0414(5) Uani 1 1 d . . . H40C H 0.8290 0.3695 0.6735 0.050 Uiso 1 1 calc R . . H40D H 0.7982 0.3454 0.6029 0.050 Uiso 1 1 calc R . . C41 C 0.69484(15) 0.30309(11) 0.64758(9) 0.0383(4) Uani 1 1 d . . . H41C H 0.6601 0.3395 0.6539 0.046 Uiso 1 1 calc R . . H41D H 0.6626 0.2671 0.6104 0.046 Uiso 1 1 calc R . . C42 C 0.71501(13) 0.32030(9) 0.75370(8) 0.0298(4) Uani 1 1 d . . . C43 C 0.73798(14) 0.38920(10) 0.76946(9) 0.0354(4) Uani 1 1 d . . . H43B H 0.7316 0.4100 0.7398 0.042 Uiso 1 1 calc R . . C44 C 0.77047(14) 0.42813(9) 0.82878(9) 0.0365(4) Uani 1 1 d . . . H44B H 0.7865 0.4754 0.8390 0.044 Uiso 1 1 calc R . . C45 C 0.78011(14) 0.39957(9) 0.87349(9) 0.0345(4) Uani 1 1 d . . . C46 C 0.75405(13) 0.32987(9) 0.85635(8) 0.0305(4) Uani 1 1 d . . . H46B H 0.7592 0.3092 0.8863 0.037 Uiso 1 1 calc R . . C47 C 0.72117(13) 0.28964(9) 0.79803(8) 0.0277(4) Uani 1 1 d . . . C48 C 0.81877(17) 0.43888(10) 0.93875(9) 0.0450(5) Uani 1 1 d . . . H48B H 0.7692 0.4237 0.9637 0.054 Uiso 1 1 calc R . . C49 C 0.91223(19) 0.42118(13) 0.95575(10) 0.0565(6) Uani 1 1 d . . . H49D H 0.9361 0.4464 0.9979 0.085 Uiso 1 1 calc R . . H49E H 0.9616 0.4325 0.9303 0.085 Uiso 1 1 calc R . . H49F H 0.8992 0.3732 0.9500 0.085 Uiso 1 1 calc R . . C50 C 0.8314(2) 0.51346(11) 0.95408(11) 0.0603(7) Uani 1 1 d . . . H50D H 0.7696 0.5230 0.9431 0.090 Uiso 1 1 calc R . . H50E H 0.8818 0.5307 0.9318 0.090 Uiso 1 1 calc R . . H50F H 0.8511 0.5351 0.9973 0.090 Uiso 1 1 calc R . . C51 C 0.51716(13) 0.22298(9) 0.76997(8) 0.0283(4) Uani 1 1 d . . . C52 C 0.50315(13) 0.26713(9) 0.82388(8) 0.0291(4) Uani 1 1 d . . . H52B H 0.5419 0.2710 0.8593 0.035 Uiso 1 1 calc R . . C53 C 0.43481(14) 0.30613(9) 0.82862(9) 0.0330(4) Uani 1 1 d . . . C54 C 0.37992(15) 0.29979(10) 0.77602(9) 0.0383(4) Uani 1 1 d . . . H54B H 0.3332 0.3259 0.7776 0.046 Uiso 1 1 calc R . . C55 C 0.39185(15) 0.25609(10) 0.72109(9) 0.0388(4) Uani 1 1 d . . . H55B H 0.3535 0.2528 0.6857 0.047 Uiso 1 1 calc R . . C56 C 0.45942(14) 0.21719(9) 0.71760(8) 0.0328(4) Uani 1 1 d . . . C57 C 0.42351(15) 0.35469(10) 0.88854(9) 0.0368(4) Uani 1 1 d . . . H57B H 0.3694 0.3757 0.8815 0.044 Uiso 1 1 calc R . . C58 C 0.39500(18) 0.31996(12) 0.93490(10) 0.0477(5) Uani 1 1 d . . . H58D H 0.3360 0.2841 0.9185 0.072 Uiso 1 1 calc R . . H58E H 0.3825 0.3525 0.9714 0.072 Uiso 1 1 calc R . . H58F H 0.4483 0.3009 0.9446 0.072 Uiso 1 1 calc R . . C59 C 0.51554(16) 0.41087(10) 0.91251(9) 0.0418(5) Uani 1 1 d . . . H59D H 0.5323 0.4323 0.8820 0.063 Uiso 1 1 calc R . . H59E H 0.5695 0.3923 0.9220 0.063 Uiso 1 1 calc R . . H59F H 0.5039 0.4440 0.9489 0.063 Uiso 1 1 calc R . . C60 C 0.42339(17) 0.16902(11) 0.61099(9) 0.0459(5) Uani 1 1 d . . . H60C H 0.4463 0.2116 0.6026 0.055 Uiso 1 1 calc R . . H60D H 0.3527 0.1627 0.6148 0.055 Uiso 1 1 calc R . . C61 C 0.44034(19) 0.11186(13) 0.55994(10) 0.0531(6) Uani 1 1 d . . . H61C H 0.5112 0.1140 0.5621 0.064 Uiso 1 1 calc R . . H61D H 0.4208 0.1184 0.5217 0.064 Uiso 1 1 calc R . . C62 C 0.3865(2) 0.04173(12) 0.55808(11) 0.0571(6) Uani 1 1 d . . . H62C H 0.3302 0.0461 0.5813 0.069 Uiso 1 1 calc R . . H62D H 0.3602 0.0157 0.5159 0.069 Uiso 1 1 calc R . . C63 C 0.4449(2) 0.00149(12) 0.58181(10) 0.0553(6) Uani 1 1 d . . . H63C H 0.4028 -0.0434 0.5757 0.066 Uiso 1 1 calc R . . H63D H 0.5002 -0.0045 0.5578 0.066 Uiso 1 1 calc R . . C64 C 0.41853(15) 0.03585(10) 0.68588(10) 0.0400(5) Uani 1 1 d . . . C65 C 0.32152(17) 0.00090(11) 0.67480(11) 0.0503(6) Uani 1 1 d . D . H65B H 0.2959 -0.0293 0.6359 0.060 Uiso 1 1 calc R . . C66 C 0.26265(17) 0.00995(12) 0.71991(13) 0.0556(6) Uani 1 1 d . . . H66B H 0.1965 -0.0145 0.7116 0.067 Uiso 1 1 calc R C 1 C67 C 0.29678(17) 0.05367(12) 0.77726(12) 0.0524(6) Uani 0.33 1 d PD D 1 C70 C 0.2328(7) 0.0592(4) 0.8286(4) 0.040(2) Uiso 0.33 1 d PD D 1 H70 H 0.1775 0.0765 0.8165 0.048 Uiso 0.33 1 calc PR D 1 C71 C 0.1884(9) -0.0028(6) 0.8360(6) 0.094(3) Uiso 0.33 1 d PD D 1 H71A H 0.1592 -0.0352 0.7968 0.141 Uiso 0.33 1 calc PR D 1 H71B H 0.1376 0.0036 0.8628 0.141 Uiso 0.33 1 calc PR D 1 H71C H 0.2378 -0.0196 0.8535 0.141 Uiso 0.33 1 calc PR D 1 C72 C 0.2734(9) 0.1035(6) 0.8836(5) 0.099(3) Uiso 0.33 1 d PD D 1 H72A H 0.3051 0.1464 0.8791 0.149 Uiso 0.33 1 calc PR D 1 H72B H 0.3218 0.0860 0.9009 0.149 Uiso 0.33 1 calc PR D 1 H72C H 0.2223 0.1100 0.9101 0.149 Uiso 0.33 1 calc PR D 1 C67B C 0.29678(17) 0.05367(12) 0.77726(12) 0.0524(6) Uani 0.33 1 d PD D 2 C70B C 0.2190(6) 0.0692(4) 0.8178(4) 0.040(2) Uiso 0.33 1 d PD D 2 H70B H 0.1647 0.0357 0.7887 0.048 Uiso 0.33 1 calc PR D 2 C71B C 0.2094(19) 0.0349(12) 0.8615(10) 0.180(10) Uiso 0.33 1 d PD D 2 H71D H 0.2421 -0.0021 0.8500 0.271 Uiso 0.33 1 calc PR D 2 H71E H 0.1401 0.0173 0.8634 0.271 Uiso 0.33 1 calc PR D 2 H71F H 0.2394 0.0661 0.9010 0.271 Uiso 0.33 1 calc PR D 2 C72B C 0.1826(8) 0.1230(5) 0.8168(5) 0.093(3) Uiso 0.33 1 d PD D 2 H72D H 0.1983 0.1343 0.7805 0.139 Uiso 0.33 1 calc PR D 2 H72E H 0.2119 0.1614 0.8524 0.139 Uiso 0.33 1 calc PR D 2 H72F H 0.1117 0.1117 0.8169 0.139 Uiso 0.33 1 calc PR D 2 C67C C 0.29678(17) 0.05367(12) 0.77726(12) 0.0524(6) Uani 0.33 1 d PD D 3 C70C C 0.2447(15) 0.0722(8) 0.8373(6) 0.132(9) Uiso 0.33 1 d PD D 3 H70C H 0.1743 0.0524 0.8217 0.159 Uiso 0.33 1 calc PR D 3 C71C C 0.2604(10) 0.0372(6) 0.8785(5) 0.094(3) Uiso 0.33 1 d PD D 3 H71G H 0.2598 -0.0092 0.8559 0.141 Uiso 0.33 1 calc PR D 3 H71H H 0.2084 0.0381 0.9048 0.141 Uiso 0.33 1 calc PR D 3 H71I H 0.3236 0.0590 0.9028 0.141 Uiso 0.33 1 calc PR D 3 C72C C 0.2453(5) 0.1390(3) 0.8673(3) 0.0442(15) Uiso 0.33 1 d PD D 3 H72G H 0.2352 0.1614 0.8379 0.066 Uiso 0.33 1 calc PR D 3 H72H H 0.3082 0.1614 0.8918 0.066 Uiso 0.33 1 calc PR D 3 H72I H 0.1929 0.1409 0.8933 0.066 Uiso 0.33 1 calc PR D 3 C68 C 0.39521(15) 0.08770(10) 0.78806(10) 0.0385(4) Uani 1 1 d . . . H68B H 0.4205 0.1177 0.8271 0.046 Uiso 1 1 calc R D 1 C69 C 0.45650(14) 0.07895(9) 0.74368(9) 0.0326(4) Uani 1 1 d . D . O1A O 0.79641(9) 0.48082(6) 0.42043(5) 0.0267(3) Uani 1 1 d . . . O2A O 0.93184(9) 0.46157(6) 0.32504(5) 0.0280(3) Uani 1 1 d . . . O3A O 0.86188(9) 0.44016(6) 0.17860(5) 0.0290(3) Uani 1 1 d . . . O4A O 0.66513(9) 0.45576(6) 0.15537(5) 0.0307(3) Uani 1 1 d . . . O5A O 0.51763(9) 0.48390(6) 0.25892(5) 0.0295(3) Uani 1 1 d . . . O6A O 0.57816(9) 0.48949(6) 0.38447(5) 0.0297(3) Uani 1 1 d . . . C1A C 0.67809(12) 0.37248(8) 0.32804(7) 0.0223(3) Uani 1 1 d . . . C2A C 0.76039(12) 0.36322(8) 0.29809(7) 0.0225(3) Uani 1 1 d . . . C3A C 0.75683(12) 0.35518(8) 0.23636(7) 0.0218(3) Uani 1 1 d . . . C4A C 0.67102(12) 0.35677(8) 0.20513(7) 0.0230(3) Uani 1 1 d . . . C5A C 0.58918(12) 0.36758(8) 0.23554(7) 0.0233(3) Uani 1 1 d . . . C6A C 0.59209(12) 0.37405(8) 0.29662(7) 0.0227(3) Uani 1 1 d . . . C7A C 0.67998(12) 0.37744(8) 0.39313(7) 0.0230(3) Uani 1 1 d . . . C8A C 0.62251(12) 0.32659(8) 0.40924(7) 0.0238(3) Uani 1 1 d . . . H8AA H 0.5835 0.2892 0.3785 0.029 Uiso 1 1 calc R . . C9A C 0.61947(12) 0.32797(9) 0.46887(7) 0.0251(3) Uani 1 1 d . . . C10A C 0.67616(12) 0.38363(9) 0.51282(7) 0.0263(4) Uani 1 1 d . . . H10A H 0.6748 0.3863 0.5538 0.032 Uiso 1 1 calc R . . C11A C 0.73490(12) 0.43559(9) 0.49840(7) 0.0260(3) Uani 1 1 d . . . H11A H 0.7728 0.4733 0.5294 0.031 Uiso 1 1 calc R . . C12A C 0.73845(12) 0.43251(8) 0.43861(7) 0.0234(3) Uani 1 1 d . . . C13A C 0.55471(13) 0.27111(9) 0.48416(8) 0.0297(4) Uani 1 1 d . . . H13A H 0.5617 0.2827 0.5289 0.036 Uiso 1 1 calc R . . C14A C 0.58518(16) 0.20505(10) 0.45800(10) 0.0419(5) Uani 1 1 d . . . H14A H 0.6540 0.2110 0.4718 0.063 Uiso 1 1 calc R . . H14B H 0.5760 0.1913 0.4140 0.063 Uiso 1 1 calc R . . H14C H 0.5450 0.1705 0.4714 0.063 Uiso 1 1 calc R . . C15A C 0.44760(14) 0.26326(10) 0.46318(8) 0.0331(4) Uani 1 1 d . . . H15A H 0.4293 0.3059 0.4804 0.050 Uiso 1 1 calc R . . H15B H 0.4067 0.2288 0.4764 0.050 Uiso 1 1 calc R . . H15C H 0.4381 0.2501 0.4193 0.050 Uiso 1 1 calc R . . C16A C 0.85081(14) 0.53933(9) 0.46640(8) 0.0318(4) Uani 1 1 d . . . H16A H 0.8877 0.5263 0.4958 0.038 Uiso 1 1 calc R . . H16B H 0.8056 0.5651 0.4879 0.038 Uiso 1 1 calc R . . C17A C 0.92071(14) 0.58217(9) 0.43898(8) 0.0324(4) Uani 1 1 d . . . H17A H 0.9441 0.6272 0.4691 0.039 Uiso 1 1 calc R . . H17B H 0.8845 0.5874 0.4045 0.039 Uiso 1 1 calc R . . C18A C 1.00958(14) 0.55542(10) 0.41736(9) 0.0348(4) Uani 1 1 d . . . H18A H 1.0680 0.5931 0.4307 0.042 Uiso 1 1 calc R . . H18B H 1.0182 0.5228 0.4377 0.042 Uiso 1 1 calc R . . C19A C 1.00658(13) 0.52205(9) 0.35022(9) 0.0331(4) Uani 1 1 d . . . H19A H 0.9969 0.5542 0.3295 0.040 Uiso 1 1 calc R . . H19B H 1.0707 0.5118 0.3419 0.040 Uiso 1 1 calc R . . C20A C 0.93643(12) 0.40765(9) 0.34297(7) 0.0260(3) Uani 1 1 d . . . C21A C 1.02028(13) 0.39963(9) 0.37068(8) 0.0298(4) Uani 1 1 d . . . H21A H 1.0802 0.4320 0.3769 0.036 Uiso 1 1 calc R . . C22A C 1.01550(13) 0.34389(9) 0.38913(8) 0.0314(4) Uani 1 1 d . . . H22A H 1.0729 0.3388 0.4080 0.038 Uiso 1 1 calc R . . C23A C 0.92995(14) 0.29572(9) 0.38090(8) 0.0296(4) Uani 1 1 d . . . C24A C 0.84787(13) 0.30352(9) 0.35094(7) 0.0259(3) Uani 1 1 d . . . H24A H 0.7887 0.2703 0.3438 0.031 Uiso 1 1 calc R . . C25A C 0.84967(12) 0.35811(8) 0.33123(7) 0.0236(3) Uani 1 1 d . . . C26A C 0.92305(16) 0.23899(10) 0.40731(9) 0.0389(4) Uani 1 1 d . . . H26A H 0.9911 0.2392 0.4212 0.047 Uiso 1 1 calc R . . C27A C 0.86858(18) 0.25246(12) 0.46210(11) 0.0490(5) Uani 1 1 d . . . H27A H 0.8996 0.2967 0.4905 0.074 Uiso 1 1 calc R . . H27B H 0.8701 0.2183 0.4813 0.074 Uiso 1 1 calc R . . H27C H 0.8007 0.2511 0.4500 0.074 Uiso 1 1 calc R . . C28A C 0.8788(4) 0.17080(13) 0.36344(13) 0.0975(14) Uani 1 1 d . . . H28A H 0.9156 0.1630 0.3286 0.146 Uiso 1 1 calc R . . H28B H 0.8108 0.1680 0.3503 0.146 Uiso 1 1 calc R . . H28C H 0.8812 0.1369 0.3828 0.146 Uiso 1 1 calc R . . C29A C 0.84205(12) 0.34068(8) 0.20318(7) 0.0237(3) Uani 1 1 d . . . C30A C 0.87201(13) 0.28250(9) 0.20013(8) 0.0269(4) Uani 1 1 d . . . H30A H 0.8387 0.2540 0.2204 0.032 Uiso 1 1 calc R . . C31A C 0.94869(14) 0.26404(10) 0.16874(8) 0.0336(4) Uani 1 1 d . . . C32A C 0.99384(14) 0.30579(11) 0.13852(9) 0.0372(4) Uani 1 1 d . . . H32A H 1.0446 0.2938 0.1155 0.045 Uiso 1 1 calc R . . C33A C 0.96714(14) 0.36442(10) 0.14093(9) 0.0339(4) Uani 1 1 d . . . H33A H 1.0004 0.3924 0.1203 0.041 Uiso 1 1 calc R . . C34A C 0.89156(12) 0.38277(9) 0.17357(7) 0.0259(3) Uani 1 1 d . . . C35A C 0.98161(17) 0.20076(11) 0.16604(10) 0.0436(5) Uani 1 1 d . . . H35A H 1.0537 0.2112 0.1644 0.052 Uiso 1 1 calc R . . C36A C 0.96566(18) 0.18050(12) 0.22142(10) 0.0481(5) Uani 1 1 d . . . H36A H 0.9953 0.2185 0.2572 0.072 Uiso 1 1 calc R . . H36B H 0.9957 0.1431 0.2195 0.072 Uiso 1 1 calc R . . H36C H 0.8955 0.1668 0.2235 0.072 Uiso 1 1 calc R . . C37A C 0.9374(2) 0.14433(12) 0.10846(11) 0.0584(7) Uani 1 1 d . . . H37A H 0.9504 0.1598 0.0739 0.088 Uiso 1 1 calc R . . H37B H 0.8669 0.1305 0.1090 0.088 Uiso 1 1 calc R . . H37C H 0.9666 0.1063 0.1054 0.088 Uiso 1 1 calc R . . C38A C 0.91489(16) 0.48464(10) 0.15068(10) 0.0399(5) Uani 1 1 d . . . H38A H 0.9155 0.4603 0.1077 0.048 Uiso 1 1 calc R . . H38B H 0.9832 0.5013 0.1698 0.048 Uiso 1 1 calc R . . C39A C 0.86879(17) 0.54335(10) 0.15654(10) 0.0418(5) Uani 1 1 d . . . H39A H 0.9184 0.5802 0.1510 0.050 Uiso 1 1 calc R . . H39B H 0.8516 0.5590 0.1980 0.050 Uiso 1 1 calc R . . C40A C 0.77807(18) 0.53036(10) 0.11324(9) 0.0430(5) Uani 1 1 d . . . H40A H 0.7807 0.5708 0.1013 0.052 Uiso 1 1 calc R . . H40B H 0.7811 0.4935 0.0766 0.052 Uiso 1 1 calc R . . C41A C 0.67977(17) 0.51271(10) 0.13558(9) 0.0401(5) Uani 1 1 d . . . H41A H 0.6727 0.5516 0.1692 0.048 Uiso 1 1 calc R . . H41B H 0.6277 0.5046 0.1028 0.048 Uiso 1 1 calc R . . C42A C 0.65931(13) 0.39427(9) 0.11415(8) 0.0279(4) Uani 1 1 d . . . C43A C 0.64743(14) 0.37996(10) 0.05237(8) 0.0326(4) Uani 1 1 d . . . H43A H 0.6405 0.4139 0.0358 0.039 Uiso 1 1 calc R . . C44A C 0.64560(13) 0.31599(10) 0.01476(8) 0.0331(4) Uani 1 1 d . . . H44A H 0.6375 0.3068 -0.0275 0.040 Uiso 1 1 calc R . . C45A C 0.65534(13) 0.26544(10) 0.03742(8) 0.0304(4) Uani 1 1 d . . . C46A C 0.66416(12) 0.28074(9) 0.09984(8) 0.0276(4) Uani 1 1 d . . . H46A H 0.6697 0.2465 0.1163 0.033 Uiso 1 1 calc R . . C47A C 0.66521(12) 0.34363(9) 0.13858(7) 0.0246(3) Uani 1 1 d . . . C48A C 0.65999(16) 0.19623(11) -0.00168(8) 0.0402(5) Uani 1 1 d . . . H48A H 0.6293 0.1636 0.0184 0.048 Uiso 1 1 calc R . . C49A C 0.60704(18) 0.17418(12) -0.06518(9) 0.0513(6) Uani 1 1 d . . . H49A H 0.5384 0.1756 -0.0629 0.077 Uiso 1 1 calc R . . H49B H 0.6113 0.1285 -0.0868 0.077 Uiso 1 1 calc R . . H49C H 0.6375 0.2043 -0.0865 0.077 Uiso 1 1 calc R . . C50A C 0.7670(2) 0.19305(15) -0.00527(12) 0.0681(8) Uani 1 1 d . . . H50A H 0.8010 0.2072 0.0354 0.102 Uiso 1 1 calc R . . H50B H 0.7979 0.2228 -0.0268 0.102 Uiso 1 1 calc R . . H50C H 0.7705 0.1471 -0.0267 0.102 Uiso 1 1 calc R . . C51A C 0.49974(12) 0.37093(9) 0.20073(7) 0.0256(3) Uani 1 1 d . . . C52A C 0.44995(12) 0.31506(10) 0.15388(8) 0.0289(4) Uani 1 1 d . . . H52A H 0.4688 0.2741 0.1479 0.035 Uiso 1 1 calc R . . C53A C 0.37293(13) 0.31648(10) 0.11488(8) 0.0325(4) Uani 1 1 d . . . C54A C 0.34827(14) 0.37711(11) 0.12456(8) 0.0371(4) Uani 1 1 d . . . H54A H 0.2979 0.3801 0.0982 0.045 Uiso 1 1 calc R . . C55A C 0.39471(13) 0.43395(10) 0.17162(8) 0.0341(4) Uani 1 1 d . . . H55A H 0.3757 0.4748 0.1771 0.041 Uiso 1 1 calc R . . C56A C 0.46950(12) 0.43091(9) 0.21096(8) 0.0277(4) Uani 1 1 d . . . C57A C 0.31811(14) 0.25433(11) 0.06488(8) 0.0381(4) Uani 1 1 d . . . H57A H 0.2885 0.2694 0.0337 0.046 Uiso 1 1 calc R . . C58A C 0.38355(16) 0.20947(13) 0.03447(10) 0.0502(6) Uani 1 1 d . . . H58A H 0.4363 0.2353 0.0195 0.075 Uiso 1 1 calc R . . H58B H 0.3451 0.1721 0.0008 0.075 Uiso 1 1 calc R . . H58C H 0.4113 0.1921 0.0635 0.075 Uiso 1 1 calc R . . C59A C 0.23497(15) 0.21496(12) 0.08823(10) 0.0474(5) Uani 1 1 d . . . H59A H 0.1931 0.2443 0.1072 0.071 Uiso 1 1 calc R . . H59B H 0.2619 0.1978 0.1178 0.071 Uiso 1 1 calc R . . H59C H 0.1965 0.1775 0.0547 0.071 Uiso 1 1 calc R . . C60A C 0.48893(14) 0.54589(9) 0.26897(8) 0.0329(4) Uani 1 1 d . . . H60A H 0.4175 0.5381 0.2700 0.039 Uiso 1 1 calc R . . H60B H 0.5053 0.5634 0.2355 0.039 Uiso 1 1 calc R . . C61A C 0.54016(14) 0.59667(10) 0.32753(9) 0.0353(4) Uani 1 1 d . . . H61A H 0.5321 0.6412 0.3281 0.042 Uiso 1 1 calc R . . H61B H 0.6107 0.5981 0.3284 0.042 Uiso 1 1 calc R . . C62A C 0.50559(15) 0.58463(10) 0.38503(9) 0.0348(4) Uani 1 1 d . . . H62A H 0.4989 0.6277 0.4131 0.042 Uiso 1 1 calc R . . H62B H 0.4399 0.5541 0.3746 0.042 Uiso 1 1 calc R . . C63A C 0.57027(15) 0.55556(10) 0.41792(8) 0.0357(4) Uani 1 1 d . . . H63A H 0.6364 0.5856 0.4282 0.043 Uiso 1 1 calc R . . H63B H 0.5441 0.5545 0.4560 0.043 Uiso 1 1 calc R . . C64A C 0.49741(13) 0.43796(9) 0.37262(7) 0.0275(4) Uani 1 1 d . . . C65A C 0.41401(14) 0.44078(10) 0.40207(8) 0.0338(4) Uani 1 1 d . . . H65A H 0.4113 0.4802 0.4334 0.041 Uiso 1 1 calc R . . C66A C 0.33539(14) 0.38619(11) 0.38565(9) 0.0376(4) Uani 1 1 d . . . H66A H 0.2794 0.3887 0.4064 0.045 Uiso 1 1 calc R . . C67A C 0.33551(14) 0.32759(11) 0.33964(9) 0.0362(4) Uani 1 1 d . . . C68A C 0.42074(13) 0.32536(10) 0.31162(8) 0.0301(4) Uani 1 1 d . . . H68A H 0.4234 0.2856 0.2807 0.036 Uiso 1 1 calc R . . C69A C 0.50175(12) 0.37925(9) 0.32740(7) 0.0254(3) Uani 1 1 d . . . C70A C 0.24352(15) 0.27128(12) 0.32089(11) 0.0465(5) Uani 1 1 d . . . H70A H 0.1886 0.2921 0.3150 0.056 Uiso 1 1 calc R . . C71A C 0.21977(18) 0.24049(14) 0.37038(13) 0.0587(7) Uani 1 1 d . . . H71J H 0.1603 0.2046 0.3567 0.088 Uiso 1 1 calc R . . H71K H 0.2097 0.2749 0.4064 0.088 Uiso 1 1 calc R . . H71L H 0.2740 0.2222 0.3799 0.088 Uiso 1 1 calc R . . C72A C 0.24498(17) 0.21773(12) 0.26100(13) 0.0573(6) Uani 1 1 d . . . H72J H 0.1840 0.1831 0.2516 0.086 Uiso 1 1 calc R . . H72K H 0.3002 0.1975 0.2639 0.086 Uiso 1 1 calc R . . H72L H 0.2517 0.2382 0.2291 0.086 Uiso 1 1 calc R . . N1S N 0.72342(17) 0.11758(10) 0.52361(9) 0.0581(5) Uani 1 1 d . . . C1S C 0.6907(2) 0.12385(14) 0.63236(11) 0.0506(6) Uani 1 1 d . . . H1SA H 0.660(2) 0.0858(18) 0.6361(14) 0.079(10) Uiso 1 1 d . . . H1SB H 0.654(3) 0.1506(18) 0.6450(16) 0.089(11) Uiso 1 1 d . . . H1SC H 0.753(3) 0.140(2) 0.657(2) 0.128(15) Uiso 1 1 d . . . C2S C 0.70926(17) 0.12029(11) 0.57168(10) 0.0474(5) Uani 1 1 d . . . N2S N 0.81694(14) 0.65357(9) 0.30970(9) 0.0474(4) Uani 1 1 d . . . C3S C 0.75574(14) 0.52708(10) 0.29674(9) 0.0300(4) Uani 1 1 d . . . H3SA H 0.699(2) 0.5071(13) 0.2673(13) 0.063(8) Uiso 1 1 d . . . H3SB H 0.7374(18) 0.5203(12) 0.3338(12) 0.050(7) Uiso 1 1 d . . . H3SC H 0.805(2) 0.5050(13) 0.2842(12) 0.060(7) Uiso 1 1 d . . . C4S C 0.79028(13) 0.59794(10) 0.30456(8) 0.0331(4) Uani 1 1 d . . . N3S N 0.25101(13) 0.50813(10) 0.32589(10) 0.0492(5) Uani 1 1 d . . . C5S C 0.1965(2) 0.38943(14) 0.24825(13) 0.0574(6) Uani 1 1 d . . . H5SA H 0.249(3) 0.3643(18) 0.2463(15) 0.093(11) Uiso 1 1 d . . . H5SB H 0.141(2) 0.3635(15) 0.2604(13) 0.069(8) Uiso 1 1 d . . . H5SC H 0.179(3) 0.3919(17) 0.2081(17) 0.098(11) Uiso 1 1 d . . . C6S C 0.22737(14) 0.45583(12) 0.29196(10) 0.0396(5) Uani 1 1 d . . . O1W O 0.5532(14) 0.0182(10) 1.0037(10) 0.198(12) Uiso 0.256(12) 1 d P . . 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 0.0625(11) 0.0410(9) 0.0500(9) -0.0124(7) -0.0061(8) 0.0234(8) O2 0.0632(12) 0.0765(13) 0.0756(14) -0.0109(11) 0.0306(10) 0.0145(10) O3 0.0310(7) 0.0391(7) 0.0277(6) 0.0121(6) 0.0007(5) 0.0078(6) O4 0.0343(7) 0.0376(7) 0.0272(6) 0.0120(6) -0.0023(5) 0.0053(6) O5 0.0431(8) 0.0369(7) 0.0264(6) 0.0044(6) -0.0056(6) 0.0072(6) O6 0.0441(8) 0.0414(8) 0.0332(7) -0.0035(6) -0.0060(6) 0.0055(6) C1 0.0367(10) 0.0236(9) 0.0290(9) -0.0010(7) -0.0023(7) 0.0082(7) C2 0.0339(10) 0.0292(9) 0.0275(9) 0.0012(7) -0.0002(7) 0.0094(8) C3 0.0313(9) 0.0294(9) 0.0216(8) 0.0027(7) 0.0011(7) 0.0057(7) C4 0.0324(9) 0.0258(9) 0.0204(8) 0.0041(7) 0.0011(7) 0.0051(7) C5 0.0334(9) 0.0265(9) 0.0206(8) 0.0040(7) 0.0008(7) 0.0087(7) C6 0.0329(9) 0.0264(9) 0.0241(8) 0.0019(7) -0.0005(7) 0.0055(7) C7 0.0362(11) 0.0240(9) 0.0493(12) -0.0016(8) -0.0147(9) 0.0088(8) C8 0.0326(10) 0.0271(10) 0.0645(14) 0.0091(9) -0.0108(10) 0.0037(8) C9 0.0421(13) 0.0301(11) 0.099(2) 0.0151(12) -0.0174(13) 0.0011(10) C9B 0.0421(13) 0.0301(11) 0.099(2) 0.0151(12) -0.0174(13) 0.0011(10) C10 0.0593(17) 0.0233(11) 0.112(3) 0.0048(14) -0.0201(17) 0.0021(11) C11 0.0658(17) 0.0305(12) 0.0802(19) -0.0171(12) -0.0251(15) 0.0203(12) C12 0.0478(13) 0.0341(11) 0.0510(13) -0.0055(10) -0.0136(11) 0.0156(10) C16 0.099(2) 0.0561(16) 0.0448(14) -0.0086(12) -0.0034(14) 0.0413(16) C17 0.094(2) 0.076(2) 0.0603(18) -0.0163(15) 0.0066(17) 0.0408(19) C18 0.095(3) 0.148(4) 0.095(3) -0.052(3) 0.017(2) 0.045(3) C19 0.075(2) 0.168(4) 0.084(3) -0.028(3) 0.037(2) 0.019(3) C20 0.0504(14) 0.0575(15) 0.0606(16) -0.0053(13) 0.0060(12) 0.0200(12) C21 0.0524(17) 0.074(2) 0.116(3) -0.026(2) 0.0058(18) 0.0360(16) C22 0.077(2) 0.0617(18) 0.103(3) 0.0007(18) -0.0259(19) 0.0400(17) C23 0.0633(16) 0.0322(12) 0.0862(19) -0.0040(12) -0.0325(15) 0.0231(11) C24 0.0472(12) 0.0261(10) 0.0550(13) 0.0004(9) -0.0188(10) 0.0116(9) C25 0.0359(11) 0.0276(10) 0.0488(12) -0.0070(9) -0.0083(9) 0.0111(8) C26 0.099(2) 0.0443(15) 0.105(2) 0.0209(15) -0.0439(19) 0.0287(15) C27 0.105(3) 0.081(2) 0.092(3) 0.021(2) -0.036(2) 0.004(2) C28 0.098(3) 0.109(3) 0.223(6) 0.125(4) -0.059(3) -0.019(2) C29 0.0313(9) 0.0249(9) 0.0260(9) 0.0022(7) 0.0007(7) 0.0071(7) C30 0.0375(10) 0.0289(9) 0.0272(9) 0.0054(7) 0.0021(8) 0.0050(8) C31 0.0377(10) 0.0299(9) 0.0306(9) 0.0061(8) -0.0053(8) 0.0034(8) C32 0.0306(10) 0.0370(10) 0.0406(11) 0.0115(9) -0.0049(8) 0.0009(8) C33 0.0331(10) 0.0351(10) 0.0360(10) 0.0135(8) 0.0009(8) 0.0046(8) C34 0.0328(9) 0.0294(9) 0.0260(9) 0.0054(7) 0.0001(7) 0.0090(7) C35 0.0438(12) 0.0436(12) 0.0351(11) 0.0118(9) -0.0077(9) 0.0053(9) C36 0.0485(14) 0.0720(17) 0.0587(15) 0.0300(13) -0.0089(11) 0.0105(12) C37 0.094(2) 0.0561(15) 0.0381(13) 0.0039(11) -0.0227(13) 0.0164(14) C38 0.0342(10) 0.0461(12) 0.0375(10) 0.0194(9) 0.0037(8) 0.0089(9) C39 0.0410(11) 0.0497(12) 0.0326(10) 0.0169(9) 0.0036(8) 0.0115(9) C40 0.0406(11) 0.0532(13) 0.0398(11) 0.0270(10) 0.0045(9) 0.0131(10) C41 0.0379(11) 0.0503(12) 0.0313(10) 0.0191(9) -0.0007(8) 0.0122(9) C42 0.0252(9) 0.0315(9) 0.0303(9) 0.0081(7) 0.0004(7) 0.0047(7) C43 0.0327(10) 0.0346(10) 0.0424(11) 0.0178(9) 0.0027(8) 0.0081(8) C44 0.0355(10) 0.0241(9) 0.0464(11) 0.0074(8) 0.0065(9) 0.0053(8) C45 0.0353(10) 0.0286(9) 0.0332(10) 0.0035(8) 0.0058(8) 0.0034(8) C46 0.0323(9) 0.0284(9) 0.0284(9) 0.0072(7) 0.0039(7) 0.0046(7) C47 0.0258(9) 0.0268(9) 0.0282(9) 0.0059(7) 0.0022(7) 0.0057(7) C48 0.0545(13) 0.0340(11) 0.0335(10) 0.0002(8) 0.0106(9) -0.0023(9) C49 0.0584(15) 0.0558(14) 0.0355(12) 0.0000(10) -0.0103(10) -0.0039(12) C50 0.090(2) 0.0323(11) 0.0416(12) -0.0021(10) 0.0187(13) -0.0025(12) C51 0.0290(9) 0.0232(8) 0.0305(9) 0.0083(7) -0.0006(7) 0.0029(7) C52 0.0315(9) 0.0257(9) 0.0295(9) 0.0091(7) -0.0003(7) 0.0059(7) C53 0.0349(10) 0.0271(9) 0.0378(10) 0.0110(8) 0.0020(8) 0.0086(8) C54 0.0382(11) 0.0312(10) 0.0475(12) 0.0138(9) -0.0036(9) 0.0126(8) C55 0.0420(11) 0.0348(10) 0.0387(11) 0.0139(9) -0.0091(9) 0.0067(9) C56 0.0359(10) 0.0279(9) 0.0310(9) 0.0083(8) -0.0018(8) 0.0028(8) C57 0.0399(11) 0.0343(10) 0.0409(11) 0.0117(9) 0.0050(8) 0.0191(9) C58 0.0541(13) 0.0499(13) 0.0463(12) 0.0174(10) 0.0164(10) 0.0225(11) C59 0.0530(13) 0.0333(10) 0.0375(11) 0.0052(9) 0.0021(9) 0.0164(9) C60 0.0518(13) 0.0473(12) 0.0320(10) 0.0114(9) -0.0089(9) 0.0026(10) C61 0.0577(14) 0.0605(15) 0.0294(11) 0.0065(10) -0.0068(10) 0.0031(12) C62 0.0637(16) 0.0520(14) 0.0374(12) -0.0011(10) -0.0153(11) 0.0020(12) C63 0.0654(16) 0.0458(13) 0.0367(12) -0.0065(10) -0.0108(11) 0.0072(11) C64 0.0389(11) 0.0294(10) 0.0438(11) 0.0039(8) -0.0059(9) 0.0053(8) C65 0.0415(12) 0.0374(12) 0.0586(14) 0.0050(10) -0.0119(11) 0.0001(9) C66 0.0347(12) 0.0401(12) 0.0803(18) 0.0123(12) -0.0042(12) -0.0036(9) C67 0.0410(12) 0.0401(12) 0.0720(16) 0.0142(11) 0.0135(11) 0.0055(10) C67B 0.0410(12) 0.0401(12) 0.0720(16) 0.0142(11) 0.0135(11) 0.0055(10) C67C 0.0410(12) 0.0401(12) 0.0720(16) 0.0142(11) 0.0135(11) 0.0055(10) C68 0.0403(11) 0.0278(10) 0.0444(11) 0.0078(8) 0.0044(9) 0.0077(8) C69 0.0330(10) 0.0235(9) 0.0390(10) 0.0077(8) -0.0021(8) 0.0066(7) O1A 0.0278(6) 0.0274(6) 0.0217(6) 0.0069(5) -0.0009(5) 0.0020(5) O2A 0.0253(6) 0.0284(6) 0.0301(6) 0.0112(5) -0.0008(5) 0.0041(5) O3A 0.0319(7) 0.0300(6) 0.0293(6) 0.0128(5) 0.0098(5) 0.0098(5) O4A 0.0407(7) 0.0328(7) 0.0249(6) 0.0117(5) 0.0090(5) 0.0176(6) O5A 0.0287(6) 0.0335(7) 0.0277(6) 0.0082(5) 0.0025(5) 0.0131(5) O6A 0.0292(6) 0.0314(7) 0.0273(6) 0.0051(5) 0.0038(5) 0.0107(5) C1A 0.0247(8) 0.0220(8) 0.0184(7) 0.0050(6) 0.0003(6) 0.0041(6) C2A 0.0222(8) 0.0209(8) 0.0227(8) 0.0059(6) -0.0002(6) 0.0034(6) C3A 0.0225(8) 0.0208(8) 0.0216(8) 0.0060(6) 0.0019(6) 0.0054(6) C4A 0.0251(8) 0.0229(8) 0.0209(8) 0.0061(6) 0.0016(6) 0.0070(6) C5A 0.0224(8) 0.0247(8) 0.0216(8) 0.0056(6) -0.0002(6) 0.0064(6) C6A 0.0230(8) 0.0228(8) 0.0214(8) 0.0058(6) 0.0022(6) 0.0056(6) C7A 0.0220(8) 0.0280(8) 0.0206(8) 0.0075(7) 0.0022(6) 0.0097(7) C8A 0.0229(8) 0.0250(8) 0.0218(8) 0.0048(6) 0.0004(6) 0.0064(7) C9A 0.0250(8) 0.0291(9) 0.0250(8) 0.0105(7) 0.0041(7) 0.0112(7) C10A 0.0267(9) 0.0355(9) 0.0196(8) 0.0099(7) 0.0024(6) 0.0119(7) C11A 0.0245(8) 0.0300(9) 0.0212(8) 0.0046(7) -0.0017(6) 0.0079(7) C12A 0.0218(8) 0.0264(8) 0.0233(8) 0.0088(7) 0.0017(6) 0.0078(7) C13A 0.0323(9) 0.0340(10) 0.0260(9) 0.0130(7) 0.0048(7) 0.0093(8) C14A 0.0427(11) 0.0357(11) 0.0559(13) 0.0236(10) 0.0138(10) 0.0131(9) C15A 0.0320(10) 0.0329(10) 0.0320(9) 0.0092(8) 0.0030(8) 0.0045(8) C16A 0.0344(10) 0.0293(9) 0.0260(9) 0.0055(7) -0.0025(7) 0.0014(8) C17A 0.0331(10) 0.0276(9) 0.0320(9) 0.0076(7) -0.0020(7) 0.0015(7) C18A 0.0282(9) 0.0317(10) 0.0398(10) 0.0097(8) -0.0042(8) 0.0013(8) C19A 0.0268(9) 0.0313(9) 0.0401(10) 0.0134(8) 0.0030(8) 0.0021(7) C20A 0.0266(9) 0.0292(9) 0.0229(8) 0.0079(7) 0.0011(7) 0.0089(7) C21A 0.0237(9) 0.0342(10) 0.0291(9) 0.0075(7) -0.0004(7) 0.0062(7) C22A 0.0285(9) 0.0387(10) 0.0278(9) 0.0086(8) -0.0034(7) 0.0144(8) C23A 0.0358(10) 0.0310(9) 0.0240(8) 0.0067(7) 0.0021(7) 0.0152(8) C24A 0.0292(9) 0.0258(8) 0.0208(8) 0.0043(7) 0.0014(7) 0.0076(7) C25A 0.0249(8) 0.0279(8) 0.0178(7) 0.0053(6) 0.0021(6) 0.0093(7) C26A 0.0434(11) 0.0389(11) 0.0416(11) 0.0187(9) 0.0008(9) 0.0176(9) C27A 0.0528(13) 0.0481(13) 0.0515(13) 0.0272(11) 0.0087(11) 0.0063(10) C28A 0.203(4) 0.0299(13) 0.0540(16) 0.0147(12) -0.003(2) 0.0172(18) C29A 0.0222(8) 0.0286(9) 0.0180(7) 0.0037(6) -0.0013(6) 0.0077(7) C30A 0.0277(9) 0.0291(9) 0.0242(8) 0.0071(7) 0.0014(7) 0.0093(7) C31A 0.0333(10) 0.0388(10) 0.0308(9) 0.0085(8) 0.0038(8) 0.0173(8) C32A 0.0303(10) 0.0510(12) 0.0365(10) 0.0143(9) 0.0124(8) 0.0206(9) C33A 0.0289(9) 0.0433(11) 0.0335(10) 0.0156(8) 0.0094(8) 0.0116(8) C34A 0.0247(8) 0.0292(9) 0.0231(8) 0.0068(7) 0.0002(6) 0.0078(7) C35A 0.0458(12) 0.0452(12) 0.0461(12) 0.0122(10) 0.0120(10) 0.0267(10) C36A 0.0560(14) 0.0447(12) 0.0482(12) 0.0128(10) 0.0008(10) 0.0261(11) C37A 0.0856(19) 0.0465(13) 0.0458(13) 0.0075(11) 0.0042(12) 0.0328(13) C38A 0.0455(12) 0.0372(11) 0.0434(11) 0.0193(9) 0.0205(9) 0.0110(9) C39A 0.0571(13) 0.0309(10) 0.0420(11) 0.0155(9) 0.0206(10) 0.0116(9) C40A 0.0698(15) 0.0342(10) 0.0351(10) 0.0172(9) 0.0199(10) 0.0225(10) C41A 0.0595(13) 0.0376(11) 0.0350(10) 0.0169(9) 0.0133(9) 0.0272(10) C42A 0.0257(9) 0.0355(10) 0.0243(8) 0.0076(7) 0.0040(7) 0.0139(7) C43A 0.0345(10) 0.0440(11) 0.0261(9) 0.0156(8) 0.0045(7) 0.0167(8) C44A 0.0312(9) 0.0504(11) 0.0181(8) 0.0087(8) 0.0022(7) 0.0141(8) C45A 0.0258(9) 0.0399(10) 0.0223(8) 0.0040(7) 0.0005(7) 0.0101(8) C46A 0.0249(8) 0.0350(9) 0.0230(8) 0.0075(7) 0.0008(7) 0.0107(7) C47A 0.0191(8) 0.0342(9) 0.0209(8) 0.0075(7) 0.0014(6) 0.0094(7) C48A 0.0492(12) 0.0411(11) 0.0243(9) 0.0005(8) 0.0001(8) 0.0141(9) C49A 0.0542(14) 0.0545(14) 0.0312(11) -0.0074(10) -0.0056(10) 0.0169(11) C50A 0.0653(16) 0.0747(18) 0.0502(14) -0.0171(13) -0.0111(12) 0.0452(15) C51A 0.0218(8) 0.0364(9) 0.0211(8) 0.0110(7) 0.0038(6) 0.0094(7) C52A 0.0245(9) 0.0390(10) 0.0236(8) 0.0086(7) 0.0031(7) 0.0100(7) C53A 0.0237(9) 0.0493(11) 0.0234(8) 0.0100(8) 0.0008(7) 0.0089(8) C54A 0.0268(9) 0.0584(13) 0.0295(9) 0.0151(9) -0.0017(7) 0.0166(9) C55A 0.0300(9) 0.0458(11) 0.0317(9) 0.0140(8) 0.0033(7) 0.0183(8) C56A 0.0236(8) 0.0386(10) 0.0237(8) 0.0117(7) 0.0047(7) 0.0107(7) C57A 0.0273(9) 0.0551(13) 0.0272(9) 0.0084(9) -0.0043(7) 0.0087(9) C58A 0.0367(11) 0.0604(14) 0.0364(11) -0.0055(10) -0.0012(9) 0.0071(10) C59A 0.0322(11) 0.0609(14) 0.0424(12) 0.0114(10) -0.0042(9) 0.0061(10) C60A 0.0347(10) 0.0362(10) 0.0341(10) 0.0139(8) 0.0081(8) 0.0171(8) C61A 0.0351(10) 0.0328(10) 0.0407(11) 0.0111(8) 0.0099(8) 0.0138(8) C62A 0.0371(10) 0.0328(10) 0.0340(10) 0.0050(8) 0.0078(8) 0.0151(8) C63A 0.0409(11) 0.0329(10) 0.0299(9) 0.0028(8) 0.0037(8) 0.0122(8) C64A 0.0274(9) 0.0356(10) 0.0226(8) 0.0112(7) 0.0022(7) 0.0117(7) C65A 0.0339(10) 0.0451(11) 0.0285(9) 0.0141(8) 0.0091(8) 0.0184(9) C66A 0.0300(10) 0.0574(13) 0.0343(10) 0.0215(9) 0.0130(8) 0.0174(9) C67A 0.0282(9) 0.0475(12) 0.0375(10) 0.0208(9) 0.0046(8) 0.0082(8) C68A 0.0282(9) 0.0377(10) 0.0252(8) 0.0114(8) 0.0016(7) 0.0083(8) C69A 0.0242(8) 0.0344(9) 0.0215(8) 0.0119(7) 0.0027(6) 0.0107(7) C70A 0.0300(10) 0.0539(13) 0.0594(14) 0.0255(11) 0.0063(9) 0.0072(9) C71A 0.0392(12) 0.0625(16) 0.0884(19) 0.0466(15) 0.0126(12) 0.0081(11) C72A 0.0343(12) 0.0489(14) 0.0752(17) 0.0111(12) 0.0021(11) -0.0047(10) N1S 0.0772(15) 0.0484(12) 0.0381(11) 0.0045(9) 0.0006(10) 0.0076(10) C1S 0.0628(16) 0.0448(14) 0.0339(11) 0.0020(10) 0.0088(11) 0.0057(13) C2S 0.0504(13) 0.0401(12) 0.0399(12) 0.0011(9) -0.0037(10) 0.0046(10) N2S 0.0463(11) 0.0386(10) 0.0577(12) 0.0167(9) 0.0117(9) 0.0079(8) C3S 0.0290(9) 0.0322(10) 0.0289(9) 0.0094(8) 0.0020(8) 0.0084(8) C4S 0.0276(9) 0.0409(11) 0.0318(9) 0.0114(8) 0.0049(7) 0.0104(8) N3S 0.0363(10) 0.0459(11) 0.0694(13) 0.0232(10) 0.0044(9) 0.0114(8) C5S 0.0589(16) 0.0565(16) 0.0504(15) 0.0167(12) -0.0006(12) 0.0024(13) C6S 0.0267(10) 0.0490(13) 0.0509(12) 0.0268(11) 0.0029(9) 0.0098(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 O1 C12 1.371(3) . ? O1 C16 1.430(3) . ? O2 C20 1.382(4) . ? O2 C19 1.453(4) . ? O3 C34 1.371(2) . ? O3 C38 1.434(2) . ? O4 C42 1.365(2) . ? O4 C41 1.432(2) . ? O5 C56 1.367(2) . ? O5 C60 1.429(2) . ? O6 C64 1.361(3) . ? O6 C63 1.434(3) . ? C1 C2 1.397(3) . ? C1 C6 1.405(3) . ? C1 C7 1.506(3) . ? C2 C3 1.411(3) . ? C2 C25 1.503(3) . ? C3 C4 1.402(3) . ? C3 C29 1.500(3) . ? C4 C5 1.408(3) . ? C4 C47 1.496(2) . ? C5 C6 1.401(3) . ? C5 C51 1.494(2) . ? C6 C69 1.500(3) . ? C7 C8 1.388(3) . ? C7 C12 1.391(3) . ? C8 C9 1.398(3) . ? C8 H8A 0.9500 . ? C9 C10 1.377(4) . ? C9 C13 1.673(7) . ? C13 C14 1.463(8) . ? C13 C15 1.527(8) . ? C13 H13B 1.0000 . ? C14 H14D 0.9800 . ? C14 H14E 0.9800 . ? C14 H14F 0.9800 . ? C15 H15D 0.9800 . ? C15 H15E 0.9800 . ? C15 H15F 0.9800 . ? C13B C15B 1.481(9) . ? C13B C14B 1.507(10) . ? C13B H13C 1.0000 . ? C14B H14G 0.9800 . ? C14B H14H 0.9800 . ? C14B H14I 0.9800 . ? C15B H15G 0.9800 . ? C15B H15H 0.9800 . ? C15B H15I 0.9800 . ? C10 C11 1.373(5) . ? C10 H10B 0.9500 . ? C11 C12 1.397(4) . ? C11 H11B 0.9500 . ? C16 C17 1.480(5) . ? C16 H16C 0.9900 . ? C16 H16D 0.9900 . ? C17 C18 1.517(5) . ? C17 H17C 0.9900 . ? C17 H17D 0.9900 . ? C18 C19 1.514(6) . ? C18 H18C 0.9900 . ? C18 H18D 0.9900 . ? C19 H19C 0.9900 . ? C19 H19D 0.9900 . ? C20 C25 1.374(3) . ? C20 C21 1.425(5) . ? C21 C22 1.382(6) . ? C21 H21B 0.9500 . ? C22 C23 1.344(5) . ? C22 H22B 0.9500 . ? C23 C24 1.398(3) . ? C23 C26 1.529(5) . ? C24 C25 1.393(3) . ? C24 H24B 0.9500 . ? C26 C27 1.504(4) . ? C26 C28 1.507(6) . ? C26 H26B 1.0000 . ? C27 H27D 0.9800 . ? C27 H27E 0.9800 . ? C27 H27F 0.9800 . ? C28 H28D 0.9800 . ? C28 H28E 0.9800 . ? C28 H28F 0.9800 . ? C29 C30 1.392(3) . ? C29 C34 1.401(3) . ? C30 C31 1.397(3) . ? C30 H30B 0.9500 . ? C31 C32 1.384(3) . ? C31 C35 1.524(3) . ? C32 C33 1.386(3) . ? C32 H32B 0.9500 . ? C33 C34 1.396(3) . ? C33 H33B 0.9500 . ? C35 C36 1.500(3) . ? C35 C37 1.504(3) . ? C35 H35B 1.0000 . ? C36 H36D 0.9800 . ? C36 H36E 0.9800 . ? C36 H36F 0.9800 . ? C37 H37D 0.9800 . ? C37 H37E 0.9800 . ? C37 H37F 0.9800 . ? C38 C39 1.515(3) . ? C38 H38C 0.9900 . ? C38 H38D 0.9900 . ? C39 C40 1.529(3) . ? C39 H39C 0.9900 . ? C39 H39D 0.9900 . ? C40 C41 1.525(3) . ? C40 H40C 0.9900 . ? C40 H40D 0.9900 . ? C41 H41C 0.9900 . ? C41 H41D 0.9900 . ? C42 C43 1.382(3) . ? C42 C47 1.406(3) . ? C43 C44 1.390(3) . ? C43 H43B 0.9500 . ? C44 C45 1.389(3) . ? C44 H44B 0.9500 . ? C45 C46 1.396(3) . ? C45 C48 1.521(3) . ? C46 C47 1.379(2) . ? C46 H46B 0.9500 . ? C48 C50 1.510(3) . ? C48 C49 1.520(4) . ? C48 H48B 1.0000 . ? C49 H49D 0.9800 . ? C49 H49E 0.9800 . ? C49 H49F 0.9800 . ? C50 H50D 0.9800 . ? C50 H50E 0.9800 . ? C50 H50F 0.9800 . ? C51 C52 1.386(3) . ? C51 C56 1.406(3) . ? C52 C53 1.397(3) . ? C52 H52B 0.9500 . ? C53 C54 1.387(3) . ? C53 C57 1.517(3) . ? C54 C55 1.390(3) . ? C54 H54B 0.9500 . ? C55 C56 1.389(3) . ? C55 H55B 0.9500 . ? C57 C58 1.526(3) . ? C57 C59 1.528(3) . ? C57 H57B 1.0000 . ? C58 H58D 0.9800 . ? C58 H58E 0.9800 . ? C58 H58F 0.9800 . ? C59 H59D 0.9800 . ? C59 H59E 0.9800 . ? C59 H59F 0.9800 . ? C60 C61 1.507(3) . ? C60 H60C 0.9900 . ? C60 H60D 0.9900 . ? C61 C62 1.532(4) . ? C61 H61C 0.9900 . ? C61 H61D 0.9900 . ? C62 C63 1.520(4) . ? C62 H62C 0.9900 . ? C62 H62D 0.9900 . ? C63 H63C 0.9900 . ? C63 H63D 0.9900 . ? C64 C65 1.388(3) . ? C64 C69 1.399(3) . ? C65 C66 1.369(4) . ? C65 H65B 0.9500 . ? C66 C67 1.386(4) . ? C66 H66B 0.9500 . ? C67 C68 1.400(3) . ? C67 C70 1.530(7) . ? C70 C72 1.367(12) . ? C70 C71 1.421(12) . ? C70 H70 1.0000 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C70B C72B 1.374(11) . ? C70B C71B 1.436(14) . ? C70B H70B 1.0000 . ? C71B H71D 0.9800 . ? C71B H71E 0.9800 . ? C71B H71F 0.9800 . ? C72B H72D 0.9800 . ? C72B H72E 0.9800 . ? C72B H72F 0.9800 . ? C70C C72C 1.398(13) . ? C70C C71C 1.437(15) . ? C70C H70C 1.0000 . ? C71C H71G 0.9800 . ? C71C H71H 0.9800 . ? C71C H71I 0.9800 . ? C72C H72G 0.9800 . ? C72C H72H 0.9800 . ? C72C H72I 0.9800 . ? C68 C69 1.379(3) . ? C68 H68B 0.9500 . ? O1A C12A 1.374(2) . ? O1A C16A 1.429(2) . ? O2A C20A 1.368(2) . ? O2A C19A 1.437(2) . ? O3A C34A 1.365(2) . ? O3A C38A 1.429(2) . ? O4A C42A 1.369(2) . ? O4A C41A 1.424(2) . ? O5A C56A 1.365(2) . ? O5A C60A 1.435(2) . ? O6A C64A 1.366(2) . ? O6A C63A 1.435(2) . ? C1A C2A 1.404(2) . ? C1A C6A 1.407(2) . ? C1A C7A 1.502(2) . ? C2A C3A 1.408(2) . ? C2A C25A 1.496(2) . ? C3A C4A 1.403(2) . ? C3A C29A 1.499(2) . ? C4A C5A 1.409(2) . ? C4A C47A 1.500(2) . ? C5A C6A 1.400(2) . ? C5A C51A 1.503(2) . ? C6A C69A 1.502(2) . ? C7A C8A 1.384(2) . ? C7A C12A 1.405(2) . ? C8A C9A 1.398(2) . ? C8A H8AA 0.9500 . ? C9A C10A 1.386(2) . ? C9A C13A 1.517(2) . ? C10A C11A 1.389(3) . ? C10A H10A 0.9500 . ? C11A C12A 1.393(2) . ? C11A H11A 0.9500 . ? C13A C15A 1.529(3) . ? C13A C14A 1.533(3) . ? C13A H13A 1.0000 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C16A C17A 1.511(3) . ? C16A H16A 0.9900 . ? C16A H16B 0.9900 . ? C17A C18A 1.533(3) . ? C17A H17A 0.9900 . ? C17A H17B 0.9900 . ? C18A C19A 1.518(3) . ? C18A H18A 0.9900 . ? C18A H18B 0.9900 . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C21A 1.396(2) . ? C20A C25A 1.400(2) . ? C21A C22A 1.391(3) . ? C21A H21A 0.9500 . ? C22A C23A 1.381(3) . ? C22A H22A 0.9500 . ? C23A C24A 1.398(2) . ? C23A C26A 1.524(3) . ? C24A C25A 1.390(2) . ? C24A H24A 0.9500 . ? C26A C28A 1.502(3) . ? C26A C27A 1.514(3) . ? C26A H26A 1.0000 . ? C27A H27A 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A C30A 1.393(2) . ? C29A C34A 1.401(2) . ? C30A C31A 1.396(3) . ? C30A H30A 0.9500 . ? C31A C32A 1.384(3) . ? C31A C35A 1.520(3) . ? C32A C33A 1.383(3) . ? C32A H32A 0.9500 . ? C33A C34A 1.396(2) . ? C33A H33A 0.9500 . ? C35A C36A 1.509(3) . ? C35A C37A 1.520(3) . ? C35A H35A 1.0000 . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C37A H37A 0.9800 . ? C37A H37B 0.9800 . ? C37A H37C 0.9800 . ? C38A C39A 1.518(3) . ? C38A H38A 0.9900 . ? C38A H38B 0.9900 . ? C39A C40A 1.523(3) . ? C39A H39A 0.9900 . ? C39A H39B 0.9900 . ? C40A C41A 1.520(3) . ? C40A H40A 0.9900 . ? C40A H40B 0.9900 . ? C41A H41A 0.9900 . ? C41A H41B 0.9900 . ? C42A C43A 1.386(2) . ? C42A C47A 1.399(2) . ? C43A C44A 1.390(3) . ? C43A H43A 0.9500 . ? C44A C45A 1.383(3) . ? C44A H44A 0.9500 . ? C45A C46A 1.398(2) . ? C45A C48A 1.515(3) . ? C46A C47A 1.383(2) . ? C46A H46A 0.9500 . ? C48A C49A 1.530(3) . ? C48A C50A 1.532(3) . ? C48A H48A 1.0000 . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? C50A H50A 0.9800 . ? C50A H50B 0.9800 . ? C50A H50C 0.9800 . ? C51A C52A 1.389(2) . ? C51A C56A 1.405(2) . ? C52A C53A 1.405(2) . ? C52A H52A 0.9500 . ? C53A C54A 1.382(3) . ? C53A C57A 1.518(3) . ? C54A C55A 1.390(3) . ? C54A H54A 0.9500 . ? C55A C56A 1.400(2) . ? C55A H55A 0.9500 . ? C57A C58A 1.523(3) . ? C57A C59A 1.525(3) . ? C57A H57A 1.0000 . ? C58A H58A 0.9800 . ? C58A H58B 0.9800 . ? C58A H58C 0.9800 . ? C59A H59A 0.9800 . ? C59A H59B 0.9800 . ? C59A H59C 0.9800 . ? C60A C61A 1.511(3) . ? C60A H60A 0.9900 . ? C60A H60B 0.9900 . ? C61A C62A 1.536(3) . ? C61A H61A 0.9900 . ? C61A H61B 0.9900 . ? C62A C63A 1.520(3) . ? C62A H62A 0.9900 . ? C62A H62B 0.9900 . ? C63A H63A 0.9900 . ? C63A H63B 0.9900 . ? C64A C65A 1.395(3) . ? C64A C69A 1.400(2) . ? C65A C66A 1.380(3) . ? C65A H65A 0.9500 . ? C66A C67A 1.393(3) . ? C66A H66A 0.9500 . ? C67A C68A 1.400(3) . ? C67A C70A 1.523(3) . ? C68A C69A 1.393(3) . ? C68A H68A 0.9500 . ? C70A C71A 1.526(3) . ? C70A C72A 1.531(4) . ? C70A H70A 1.0000 . ? C71A H71J 0.9800 . ? C71A H71K 0.9800 . ? C71A H71L 0.9800 . ? C72A H72J 0.9800 . ? C72A H72K 0.9800 . ? C72A H72L 0.9800 . ? N1S C2S 1.144(3) . ? C1S C2S 1.446(3) . ? C1S H1SA 0.88(3) . ? C1S H1SB 0.85(4) . ? C1S H1SC 0.97(5) . ? N2S C4S 1.149(3) . ? C3S C4S 1.457(3) . ? C3S H3SA 0.96(3) . ? C3S H3SB 0.97(3) . ? C3S H3SC 0.93(3) . ? N3S C6S 1.137(3) . ? C5S C6S 1.450(4) . ? C5S H5SA 1.00(4) . ? C5S H5SB 0.97(3) . ? C5S H5SC 0.99(4) . ? O1W O1W 1.52(4) 2_657 ? 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 C12 O1 C16 117.4(2) . . ? C20 O2 C19 119.2(3) . . ? C34 O3 C38 115.92(14) . . ? C42 O4 C41 118.67(15) . . ? C56 O5 C60 117.43(16) . . ? C64 O6 C63 118.61(18) . . ? C2 C1 C6 120.43(17) . . ? C2 C1 C7 120.83(17) . . ? C6 C1 C7 118.70(17) . . ? C1 C2 C3 120.03(17) . . ? C1 C2 C25 118.09(17) . . ? C3 C2 C25 121.74(17) . . ? C4 C3 C2 119.41(17) . . ? C4 C3 C29 120.76(16) . . ? C2 C3 C29 119.77(16) . . ? C3 C4 C5 120.53(16) . . ? C3 C4 C47 120.22(16) . . ? C5 C4 C47 119.17(16) . . ? C6 C5 C4 119.68(16) . . ? C6 C5 C51 120.27(16) . . ? C4 C5 C51 119.94(15) . . ? C5 C6 C1 119.90(17) . . ? C5 C6 C69 120.19(16) . . ? C1 C6 C69 119.86(16) . . ? C8 C7 C12 118.1(2) . . ? C8 C7 C1 119.35(18) . . ? C12 C7 C1 122.5(2) . . ? C7 C8 C9 123.1(2) . . ? C7 C8 H8A 118.5 . . ? C9 C8 H8A 118.5 . . ? C10 C9 C8 117.0(3) . . ? C10 C9 C13 125.2(3) . . ? C8 C9 C13 117.8(3) . . ? C14 C13 C15 111.4(5) . . ? C14 C13 C9 122.0(5) . . ? C15 C13 C9 107.1(5) . . ? C14 C13 H13B 104.9 . . ? C15 C13 H13B 104.9 . . ? C9 C13 H13B 104.9 . . ? C13 C14 H14D 109.5 . . ? C13 C14 H14E 109.5 . . ? H14D C14 H14E 109.5 . . ? C13 C14 H14F 109.5 . . ? H14D C14 H14F 109.5 . . ? H14E C14 H14F 109.5 . . ? C13 C15 H15D 109.5 . . ? C13 C15 H15E 109.5 . . ? H15D C15 H15E 109.5 . . ? C13 C15 H15F 109.5 . . ? H15D C15 H15F 109.5 . . ? H15E C15 H15F 109.5 . . ? C15B C13B C14B 113.1(6) . . ? C15B C13B H13C 103.9 . . ? C14B C13B H13C 103.9 . . ? C13B C14B H14G 109.5 . . ? C13B C14B H14H 109.5 . . ? H14G C14B H14H 109.5 . . ? C13B C14B H14I 109.5 . . ? H14G C14B H14I 109.5 . . ? H14H C14B H14I 109.5 . . ? C13B C15B H15G 109.5 . . ? C13B C15B H15H 109.5 . . ? H15G C15B H15H 109.5 . . ? C13B C15B H15I 109.5 . . ? H15G C15B H15I 109.5 . . ? H15H C15B H15I 109.5 . . ? C11 C10 C9 121.6(2) . . ? C11 C10 H10B 119.2 . . ? C9 C10 H10B 119.2 . . ? C10 C11 C12 120.6(2) . . ? C10 C11 H11B 119.7 . . ? C12 C11 H11B 119.7 . . ? O1 C12 C7 116.2(2) . . ? O1 C12 C11 124.3(2) . . ? C7 C12 C11 119.5(3) . . ? O1 C16 C17 110.1(2) . . ? O1 C16 H16C 109.6 . . ? C17 C16 H16C 109.6 . . ? O1 C16 H16D 109.6 . . ? C17 C16 H16D 109.6 . . ? H16C C16 H16D 108.2 . . ? C16 C17 C18 114.4(4) . . ? C16 C17 H17C 108.7 . . ? C18 C17 H17C 108.7 . . ? C16 C17 H17D 108.7 . . ? C18 C17 H17D 108.7 . . ? H17C C17 H17D 107.6 . . ? C19 C18 C17 116.9(4) . . ? C19 C18 H18C 108.1 . . ? C17 C18 H18C 108.1 . . ? C19 C18 H18D 108.1 . . ? C17 C18 H18D 108.1 . . ? H18C C18 H18D 107.3 . . ? O2 C19 C18 114.7(3) . . ? O2 C19 H19C 108.6 . . ? C18 C19 H19C 108.6 . . ? O2 C19 H19D 108.6 . . ? C18 C19 H19D 108.6 . . ? H19C C19 H19D 107.6 . . ? C25 C20 O2 115.0(2) . . ? C25 C20 C21 118.8(3) . . ? O2 C20 C21 126.2(3) . . ? C22 C21 C20 120.0(3) . . ? C22 C21 H21B 120.0 . . ? C20 C21 H21B 120.0 . . ? C23 C22 C21 122.2(3) . . ? C23 C22 H22B 118.9 . . ? C21 C22 H22B 118.9 . . ? C22 C23 C24 117.2(3) . . ? C22 C23 C26 120.3(3) . . ? C24 C23 C26 122.5(3) . . ? C25 C24 C23 123.4(3) . . ? C25 C24 H24B 118.3 . . ? C23 C24 H24B 118.3 . . ? C20 C25 C24 118.2(2) . . ? C20 C25 C2 122.9(2) . . ? C24 C25 C2 118.77(19) . . ? C27 C26 C28 110.9(4) . . ? C27 C26 C23 111.5(3) . . ? C28 C26 C23 113.3(2) . . ? C27 C26 H26B 107.0 . . ? C28 C26 H26B 107.0 . . ? C23 C26 H26B 107.0 . . ? C26 C27 H27D 109.5 . . ? C26 C27 H27E 109.5 . . ? H27D C27 H27E 109.5 . . ? C26 C27 H27F 109.5 . . ? H27D C27 H27F 109.5 . . ? H27E C27 H27F 109.5 . . ? C26 C28 H28D 109.5 . . ? C26 C28 H28E 109.5 . . ? H28D C28 H28E 109.5 . . ? C26 C28 H28F 109.5 . . ? H28D C28 H28F 109.5 . . ? H28E C28 H28F 109.5 . . ? C30 C29 C34 118.19(17) . . ? C30 C29 C3 119.32(16) . . ? C34 C29 C3 122.49(16) . . ? C29 C30 C31 122.89(18) . . ? C29 C30 H30B 118.6 . . ? C31 C30 H30B 118.6 . . ? C32 C31 C30 117.38(17) . . ? C32 C31 C35 120.11(18) . . ? C30 C31 C35 122.51(18) . . ? C31 C32 C33 121.50(18) . . ? C31 C32 H32B 119.3 . . ? C33 C32 H32B 119.3 . . ? C32 C33 C34 120.31(18) . . ? C32 C33 H33B 119.8 . . ? C34 C33 H33B 119.8 . . ? O3 C34 C33 123.22(17) . . ? O3 C34 C29 117.05(16) . . ? C33 C34 C29 119.73(17) . . ? C36 C35 C37 113.8(2) . . ? C36 C35 C31 114.62(18) . . ? C37 C35 C31 111.58(18) . . ? C36 C35 H35B 105.2 . . ? C37 C35 H35B 105.2 . . ? C31 C35 H35B 105.2 . . ? C35 C36 H36D 109.5 . . ? C35 C36 H36E 109.5 . . ? H36D C36 H36E 109.5 . . ? C35 C36 H36F 109.5 . . ? H36D C36 H36F 109.5 . . ? H36E C36 H36F 109.5 . . ? C35 C37 H37D 109.5 . . ? C35 C37 H37E 109.5 . . ? H37D C37 H37E 109.5 . . ? C35 C37 H37F 109.5 . . ? H37D C37 H37F 109.5 . . ? H37E C37 H37F 109.5 . . ? O3 C38 C39 111.20(16) . . ? O3 C38 H38C 109.4 . . ? C39 C38 H38C 109.4 . . ? O3 C38 H38D 109.4 . . ? C39 C38 H38D 109.4 . . ? H38C C38 H38D 108.0 . . ? C38 C39 C40 117.00(18) . . ? C38 C39 H39C 108.0 . . ? C40 C39 H39C 108.0 . . ? C38 C39 H39D 108.0 . . ? C40 C39 H39D 108.0 . . ? H39C C39 H39D 107.3 . . ? C41 C40 C39 117.50(18) . . ? C41 C40 H40C 107.9 . . ? C39 C40 H40C 107.9 . . ? C41 C40 H40D 107.9 . . ? C39 C40 H40D 107.9 . . ? H40C C40 H40D 107.2 . . ? O4 C41 C40 115.23(16) . . ? O4 C41 H41C 108.5 . . ? C40 C41 H41C 108.5 . . ? O4 C41 H41D 108.5 . . ? C40 C41 H41D 108.5 . . ? H41C C41 H41D 107.5 . . ? O4 C42 C43 124.84(17) . . ? O4 C42 C47 115.19(16) . . ? C43 C42 C47 119.97(17) . . ? C42 C43 C44 119.98(18) . . ? C42 C43 H43B 120.0 . . ? C44 C43 H43B 120.0 . . ? C45 C44 C43 121.64(18) . . ? C45 C44 H44B 119.2 . . ? C43 C44 H44B 119.2 . . ? C44 C45 C46 116.95(17) . . ? C44 C45 C48 124.50(18) . . ? C46 C45 C48 118.53(18) . . ? C47 C46 C45 123.05(18) . . ? C47 C46 H46B 118.5 . . ? C45 C46 H46B 118.5 . . ? C46 C47 C42 118.37(16) . . ? C46 C47 C4 120.13(16) . . ? C42 C47 C4 121.49(15) . . ? C50 C48 C49 111.8(2) . . ? C50 C48 C45 113.9(2) . . ? C49 C48 C45 110.16(18) . . ? C50 C48 H48B 106.8 . . ? C49 C48 H48B 106.8 . . ? C45 C48 H48B 106.8 . . ? C48 C49 H49D 109.5 . . ? C48 C49 H49E 109.5 . . ? H49D C49 H49E 109.5 . . ? C48 C49 H49F 109.5 . . ? H49D C49 H49F 109.5 . . ? H49E C49 H49F 109.5 . . ? C48 C50 H50D 109.5 . . ? C48 C50 H50E 109.5 . . ? H50D C50 H50E 109.5 . . ? C48 C50 H50F 109.5 . . ? H50D C50 H50F 109.5 . . ? H50E C50 H50F 109.5 . . ? C52 C51 C56 118.22(17) . . ? C52 C51 C5 119.70(16) . . ? C56 C51 C5 122.08(16) . . ? C51 C52 C53 123.22(17) . . ? C51 C52 H52B 118.4 . . ? C53 C52 H52B 118.4 . . ? C54 C53 C52 117.07(18) . . ? C54 C53 C57 121.67(17) . . ? C52 C53 C57 121.23(17) . . ? C53 C54 C55 121.41(18) . . ? C53 C54 H54B 119.3 . . ? C55 C54 H54B 119.3 . . ? C56 C55 C54 120.48(18) . . ? C56 C55 H55B 119.8 . . ? C54 C55 H55B 119.8 . . ? O5 C56 C55 124.45(17) . . ? O5 C56 C51 115.96(16) . . ? C55 C56 C51 119.59(17) . . ? C53 C57 C58 112.48(17) . . ? C53 C57 C59 111.15(17) . . ? C58 C57 C59 111.03(18) . . ? C53 C57 H57B 107.3 . . ? C58 C57 H57B 107.3 . . ? C59 C57 H57B 107.3 . . ? C57 C58 H58D 109.5 . . ? C57 C58 H58E 109.5 . . ? H58D C58 H58E 109.5 . . ? C57 C58 H58F 109.5 . . ? H58D C58 H58F 109.5 . . ? H58E C58 H58F 109.5 . . ? C57 C59 H59D 109.5 . . ? C57 C59 H59E 109.5 . . ? H59D C59 H59E 109.5 . . ? C57 C59 H59F 109.5 . . ? H59D C59 H59F 109.5 . . ? H59E C59 H59F 109.5 . . ? O5 C60 C61 110.02(19) . . ? O5 C60 H60C 109.7 . . ? C61 C60 H60C 109.7 . . ? O5 C60 H60D 109.7 . . ? C61 C60 H60D 109.7 . . ? H60C C60 H60D 108.2 . . ? C60 C61 C62 116.0(2) . . ? C60 C61 H61C 108.3 . . ? C62 C61 H61C 108.3 . . ? C60 C61 H61D 108.3 . . ? C62 C61 H61D 108.3 . . ? H61C C61 H61D 107.4 . . ? C63 C62 C61 117.1(2) . . ? C63 C62 H62C 108.0 . . ? C61 C62 H62C 108.0 . . ? C63 C62 H62D 108.0 . . ? C61 C62 H62D 108.0 . . ? H62C C62 H62D 107.3 . . ? O6 C63 C62 114.58(19) . . ? O6 C63 H63C 108.6 . . ? C62 C63 H63C 108.6 . . ? O6 C63 H63D 108.6 . . ? C62 C63 H63D 108.6 . . ? H63C C63 H63D 107.6 . . ? O6 C64 C65 124.58(19) . . ? O6 C64 C69 115.68(17) . . ? C65 C64 C69 119.7(2) . . ? C66 C65 C64 120.1(2) . . ? C66 C65 H65B 120.0 . . ? C64 C65 H65B 120.0 . . ? C65 C66 C67 121.9(2) . . ? C65 C66 H66B 119.0 . . ? C67 C66 H66B 119.0 . . ? C66 C67 C68 117.4(2) . . ? C66 C67 C70 121.5(4) . . ? C68 C67 C70 120.8(4) . . ? C72 C70 C71 108.6(9) . . ? C72 C70 C67 117.0(8) . . ? C71 C70 C67 114.6(7) . . ? C72 C70 H70 105.2 . . ? C71 C70 H70 105.2 . . ? C67 C70 H70 105.1 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.4 . . ? 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 . . ? C72B C70B C71B 128.0(11) . . ? C72B C70B H70B 94.2 . . ? C71B C70B H70B 94.1 . . ? C70B C71B H71D 109.5 . . ? C70B C71B H71E 109.6 . . ? H71D C71B H71E 109.5 . . ? C70B C71B H71F 109.4 . . ? H71D C71B H71F 109.5 . . ? H71E C71B H71F 109.5 . . ? C70B C72B H72D 109.5 . . ? C70B C72B H72E 109.5 . . ? H72D C72B H72E 109.5 . . ? C70B C72B H72F 109.5 . . ? H72D C72B H72F 109.5 . . ? H72E C72B H72F 109.5 . . ? C72C C70C C71C 111.7(11) . . ? C72C C70C H70C 102.2 . . ? C71C C70C H70C 102.2 . . ? C70C C71C H71G 109.5 . . ? C70C C71C H71H 109.5 . . ? H71G C71C H71H 109.5 . . ? C70C C71C H71I 109.5 . . ? H71G C71C H71I 109.5 . . ? H71H C71C H71I 109.5 . . ? C70C C72C H72G 109.5 . . ? C70C C72C H72H 109.5 . . ? H72G C72C H72H 109.5 . . ? C70C C72C H72I 109.5 . . ? H72G C72C H72I 109.5 . . ? H72H C72C H72I 109.5 . . ? C69 C68 C67 121.9(2) . . ? C69 C68 H68B 119.0 . . ? C67 C68 H68B 119.0 . . ? C68 C69 C64 118.91(18) . . ? C68 C69 C6 120.60(17) . . ? C64 C69 C6 120.48(18) . . ? C12A O1A C16A 117.11(13) . . ? C20A O2A C19A 118.63(13) . . ? C34A O3A C38A 117.14(14) . . ? C42A O4A C41A 118.81(14) . . ? C56A O5A C60A 117.33(14) . . ? C64A O6A C63A 118.62(14) . . ? C2A C1A C6A 120.23(14) . . ? C2A C1A C7A 120.02(14) . . ? C6A C1A C7A 119.69(14) . . ? C1A C2A C3A 119.94(14) . . ? C1A C2A C25A 119.72(14) . . ? C3A C2A C25A 120.25(14) . . ? C4A C3A C2A 119.72(15) . . ? C4A C3A C29A 119.93(14) . . ? C2A C3A C29A 120.24(14) . . ? C3A C4A C5A 120.28(15) . . ? C3A C4A C47A 119.57(14) . . ? C5A C4A C47A 120.08(14) . . ? C6A C5A C4A 119.90(15) . . ? C6A C5A C51A 121.57(14) . . ? C4A C5A C51A 118.52(14) . . ? C5A C6A C1A 119.88(15) . . ? C5A C6A C69A 119.63(14) . . ? C1A C6A C69A 120.43(14) . . ? C8A C7A C12A 118.60(15) . . ? C8A C7A C1A 119.45(15) . . ? C12A C7A C1A 121.95(15) . . ? C7A C8A C9A 122.80(15) . . ? C7A C8A H8AA 118.6 . . ? C9A C8A H8AA 118.6 . . ? C10A C9A C8A 117.27(16) . . ? C10A C9A C13A 122.00(15) . . ? C8A C9A C13A 120.72(15) . . ? C9A C10A C11A 121.58(15) . . ? C9A C10A H10A 119.2 . . ? C11A C10A H10A 119.2 . . ? C10A C11A C12A 120.18(16) . . ? C10A C11A H11A 119.9 . . ? C12A C11A H11A 119.9 . . ? O1A C12A C11A 123.88(15) . . ? O1A C12A C7A 116.60(14) . . ? C11A C12A C7A 119.53(15) . . ? C9A C13A C15A 110.85(14) . . ? C9A C13A C14A 112.01(15) . . ? C15A C13A C14A 110.60(16) . . ? C9A C13A H13A 107.7 . . ? C15A C13A H13A 107.7 . . ? C14A C13A H13A 107.7 . . ? C13A C14A H14A 109.5 . . ? C13A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C13A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C13A C15A H15A 109.5 . . ? C13A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C13A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? O1A C16A C17A 109.92(14) . . ? O1A C16A H16A 109.7 . . ? C17A C16A H16A 109.7 . . ? O1A C16A H16B 109.7 . . ? C17A C16A H16B 109.7 . . ? H16A C16A H16B 108.2 . . ? C16A C17A C18A 115.38(16) . . ? C16A C17A H17A 108.4 . . ? C18A C17A H17A 108.4 . . ? C16A C17A H17B 108.4 . . ? C18A C17A H17B 108.4 . . ? H17A C17A H17B 107.5 . . ? C19A C18A C17A 116.74(16) . . ? C19A C18A H18A 108.1 . . ? C17A C18A H18A 108.1 . . ? C19A C18A H18B 108.1 . . ? C17A C18A H18B 108.1 . . ? H18A C18A H18B 107.3 . . ? O2A C19A C18A 114.86(15) . . ? O2A C19A H19A 108.6 . . ? C18A C19A H19A 108.6 . . ? O2A C19A H19B 108.6 . . ? C18A C19A H19B 108.6 . . ? H19A C19A H19B 107.5 . . ? O2A C20A C21A 124.46(16) . . ? O2A C20A C25A 115.60(14) . . ? C21A C20A C25A 119.93(16) . . ? C22A C21A C20A 119.48(17) . . ? C22A C21A H21A 120.3 . . ? C20A C21A H21A 120.3 . . ? C23A C22A C21A 122.04(16) . . ? C23A C22A H22A 119.0 . . ? C21A C22A H22A 119.0 . . ? C22A C23A C24A 117.40(16) . . ? C22A C23A C26A 121.41(16) . . ? C24A C23A C26A 121.04(17) . . ? C25A C24A C23A 122.40(16) . . ? C25A C24A H24A 118.8 . . ? C23A C24A H24A 118.8 . . ? C24A C25A C20A 118.61(15) . . ? C24A C25A C2A 120.25(15) . . ? C20A C25A C2A 121.14(15) . . ? C28A C26A C27A 110.8(2) . . ? C28A C26A C23A 114.25(18) . . ? C27A C26A C23A 109.80(16) . . ? C28A C26A H26A 107.2 . . ? C27A C26A H26A 107.2 . . ? C23A C26A H26A 107.2 . . ? C26A C27A H27A 109.5 . . ? C26A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C26A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C26A C28A H28A 109.5 . . ? C26A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C26A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C30A C29A C34A 118.40(15) . . ? C30A C29A C3A 119.19(15) . . ? C34A C29A C3A 122.39(15) . . ? C29A C30A C31A 123.05(17) . . ? C29A C30A H30A 118.5 . . ? C31A C30A H30A 118.5 . . ? C32A C31A C30A 116.87(17) . . ? C32A C31A C35A 120.33(17) . . ? C30A C31A C35A 122.79(18) . . ? C33A C32A C31A 121.91(17) . . ? C33A C32A H32A 119.0 . . ? C31A C32A H32A 119.0 . . ? C32A C33A C34A 120.38(18) . . ? C32A C33A H33A 119.8 . . ? C34A C33A H33A 119.8 . . ? O3A C34A C33A 123.74(16) . . ? O3A C34A C29A 116.93(14) . . ? C33A C34A C29A 119.33(16) . . ? C36A C35A C37A 112.6(2) . . ? C36A C35A C31A 113.13(17) . . ? C37A C35A C31A 111.29(18) . . ? C36A C35A H35A 106.4 . . ? C37A C35A H35A 106.4 . . ? C31A C35A H35A 106.4 . . ? C35A C36A H36A 109.5 . . ? C35A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? C35A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C35A C37A H37A 109.5 . . ? C35A C37A H37B 109.5 . . ? H37A C37A H37B 109.5 . . ? C35A C37A H37C 109.5 . . ? H37A C37A H37C 109.5 . . ? H37B C37A H37C 109.5 . . ? O3A C38A C39A 110.69(16) . . ? O3A C38A H38A 109.5 . . ? C39A C38A H38A 109.5 . . ? O3A C38A H38B 109.5 . . ? C39A C38A H38B 109.5 . . ? H38A C38A H38B 108.1 . . ? C38A C39A C40A 116.43(18) . . ? C38A C39A H39A 108.2 . . ? C40A C39A H39A 108.2 . . ? C38A C39A H39B 108.2 . . ? C40A C39A H39B 108.2 . . ? H39A C39A H39B 107.3 . . ? C41A C40A C39A 117.18(17) . . ? C41A C40A H40A 108.0 . . ? C39A C40A H40A 108.0 . . ? C41A C40A H40B 108.0 . . ? C39A C40A H40B 108.0 . . ? H40A C40A H40B 107.2 . . ? O4A C41A C40A 114.83(16) . . ? O4A C41A H41A 108.6 . . ? C40A C41A H41A 108.6 . . ? O4A C41A H41B 108.6 . . ? C40A C41A H41B 108.6 . . ? H41A C41A H41B 107.5 . . ? O4A C42A C43A 125.02(16) . . ? O4A C42A C47A 115.00(15) . . ? C43A C42A C47A 119.97(16) . . ? C42A C43A C44A 119.98(17) . . ? C42A C43A H43A 120.0 . . ? C44A C43A H43A 120.0 . . ? C45A C44A C43A 121.54(16) . . ? C45A C44A H44A 119.2 . . ? C43A C44A H44A 119.2 . . ? C44A C45A C46A 117.24(17) . . ? C44A C45A C48A 123.37(16) . . ? C46A C45A C48A 119.36(17) . . ? C47A C46A C45A 122.75(17) . . ? C47A C46A H46A 118.6 . . ? C45A C46A H46A 118.6 . . ? C46A C47A C42A 118.42(15) . . ? C46A C47A C4A 120.64(15) . . ? C42A C47A C4A 120.94(15) . . ? C45A C48A C49A 114.66(18) . . ? C45A C48A C50A 109.14(18) . . ? C49A C48A C50A 109.43(18) . . ? C45A C48A H48A 107.8 . . ? C49A C48A H48A 107.8 . . ? C50A C48A H48A 107.8 . . ? C48A C49A H49A 109.5 . . ? C48A C49A H49B 109.5 . . ? H49A C49A H49B 109.5 . . ? C48A C49A H49C 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? C48A C50A H50A 109.5 . . ? C48A C50A H50B 109.5 . . ? H50A C50A H50B 109.5 . . ? C48A C50A H50C 109.5 . . ? H50A C50A H50C 109.5 . . ? H50B C50A H50C 109.5 . . ? C52A C51A C56A 118.60(15) . . ? C52A C51A C5A 119.57(15) . . ? C56A C51A C5A 121.61(15) . . ? C51A C52A C53A 122.90(17) . . ? C51A C52A H52A 118.6 . . ? C53A C52A H52A 118.6 . . ? C54A C53A C52A 116.84(17) . . ? C54A C53A C57A 121.27(16) . . ? C52A C53A C57A 121.88(18) . . ? C53A C54A C55A 122.22(17) . . ? C53A C54A H54A 118.9 . . ? C55A C54A H54A 118.9 . . ? C54A C55A C56A 119.93(18) . . ? C54A C55A H55A 120.0 . . ? C56A C55A H55A 120.0 . . ? O5A C56A C55A 123.76(16) . . ? O5A C56A C51A 116.84(15) . . ? C55A C56A C51A 119.39(17) . . ? C53A C57A C58A 113.28(16) . . ? C53A C57A C59A 110.50(16) . . ? C58A C57A C59A 110.4(2) . . ? C53A C57A H57A 107.5 . . ? C58A C57A H57A 107.5 . . ? C59A C57A H57A 107.5 . . ? C57A C58A H58A 109.5 . . ? C57A C58A H58B 109.5 . . ? H58A C58A H58B 109.5 . . ? C57A C58A H58C 109.5 . . ? H58A C58A H58C 109.5 . . ? H58B C58A H58C 109.5 . . ? C57A C59A H59A 109.5 . . ? C57A C59A H59B 109.5 . . ? H59A C59A H59B 109.5 . . ? C57A C59A H59C 109.5 . . ? H59A C59A H59C 109.5 . . ? H59B C59A H59C 109.5 . . ? O5A C60A C61A 110.66(15) . . ? O5A C60A H60A 109.5 . . ? C61A C60A H60A 109.5 . . ? O5A C60A H60B 109.5 . . ? C61A C60A H60B 109.5 . . ? H60A C60A H60B 108.1 . . ? C60A C61A C62A 116.17(17) . . ? C60A C61A H61A 108.2 . . ? C62A C61A H61A 108.2 . . ? C60A C61A H61B 108.2 . . ? C62A C61A H61B 108.2 . . ? H61A C61A H61B 107.4 . . ? C63A C62A C61A 116.39(16) . . ? C63A C62A H62A 108.2 . . ? C61A C62A H62A 108.2 . . ? C63A C62A H62B 108.2 . . ? C61A C62A H62B 108.2 . . ? H62A C62A H62B 107.3 . . ? O6A C63A C62A 114.22(15) . . ? O6A C63A H63A 108.7 . . ? C62A C63A H63A 108.7 . . ? O6A C63A H63B 108.7 . . ? C62A C63A H63B 108.7 . . ? H63A C63A H63B 107.6 . . ? O6A C64A C65A 124.55(16) . . ? O6A C64A C69A 115.64(15) . . ? C65A C64A C69A 119.82(17) . . ? C66A C65A C64A 119.88(18) . . ? C66A C65A H65A 120.1 . . ? C64A C65A H65A 120.1 . . ? C65A C66A C67A 122.14(17) . . ? C65A C66A H66A 118.9 . . ? C67A C66A H66A 118.9 . . ? C66A C67A C68A 116.98(18) . . ? C66A C67A C70A 119.25(18) . . ? C68A C67A C70A 123.72(19) . . ? C69A C68A C67A 122.41(18) . . ? C69A C68A H68A 118.8 . . ? C67A C68A H68A 118.8 . . ? C68A C69A C64A 118.73(16) . . ? C68A C69A C6A 120.41(15) . . ? C64A C69A C6A 120.86(15) . . ? C67A C70A C71A 111.87(19) . . ? C67A C70A C72A 113.60(18) . . ? C71A C70A C72A 111.5(2) . . ? C67A C70A H70A 106.5 . . ? C71A C70A H70A 106.5 . . ? C72A C70A H70A 106.5 . . ? C70A C71A H71J 109.5 . . ? C70A C71A H71K 109.5 . . ? H71J C71A H71K 109.5 . . ? C70A C71A H71L 109.5 . . ? H71J C71A H71L 109.5 . . ? H71K C71A H71L 109.5 . . ? C70A C72A H72J 109.5 . . ? C70A C72A H72K 109.5 . . ? H72J C72A H72K 109.5 . . ? C70A C72A H72L 109.5 . . ? H72J C72A H72L 109.5 . . ? H72K C72A H72L 109.5 . . ? C2S C1S H1SA 114(2) . . ? C2S C1S H1SB 110(2) . . ? H1SA C1S H1SB 106(3) . . ? C2S C1S H1SC 108(3) . . ? H1SA C1S H1SC 110(3) . . ? H1SB C1S H1SC 109(3) . . ? N1S C2S C1S 179.6(3) . . ? C4S C3S H3SA 111.1(16) . . ? C4S C3S H3SB 111.2(14) . . ? H3SA C3S H3SB 107(2) . . ? C4S C3S H3SC 109.8(17) . . ? H3SA C3S H3SC 109(2) . . ? H3SB C3S H3SC 109(2) . . ? N2S C4S C3S 178.8(2) . . ? C6S C5S H5SA 111(2) . . ? C6S C5S H5SB 110.1(17) . . ? H5SA C5S H5SB 105(3) . . ? C6S C5S H5SC 111(2) . . ? H5SA C5S H5SC 110(3) . . ? H5SB C5S H5SC 110(3) . . ? N3S C6S C5S 179.3(3) . . ? 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(3) . . . . ? C7 C1 C2 C3 -179.12(18) . . . . ? C6 C1 C2 C25 174.33(18) . . . . ? C7 C1 C2 C25 -3.4(3) . . . . ? C1 C2 C3 C4 1.7(3) . . . . ? C25 C2 C3 C4 -173.87(17) . . . . ? C1 C2 C3 C29 178.72(16) . . . . ? C25 C2 C3 C29 3.1(3) . . . . ? C2 C3 C4 C5 -0.6(3) . . . . ? C29 C3 C4 C5 -177.59(16) . . . . ? C2 C3 C4 C47 176.03(16) . . . . ? C29 C3 C4 C47 -1.0(2) . . . . ? C3 C4 C5 C6 -0.8(3) . . . . ? C47 C4 C5 C6 -177.48(16) . . . . ? C3 C4 C5 C51 175.41(16) . . . . ? C47 C4 C5 C51 -1.3(2) . . . . ? C4 C5 C6 C1 1.1(3) . . . . ? C51 C5 C6 C1 -175.08(16) . . . . ? C4 C5 C6 C69 178.47(16) . . . . ? C51 C5 C6 C69 2.3(3) . . . . ? C2 C1 C6 C5 0.0(3) . . . . ? C7 C1 C6 C5 177.75(17) . . . . ? C2 C1 C6 C69 -177.38(17) . . . . ? C7 C1 C6 C69 0.4(3) . . . . ? C2 C1 C7 C8 114.0(2) . . . . ? C6 C1 C7 C8 -63.7(2) . . . . ? C2 C1 C7 C12 -68.2(3) . . . . ? C6 C1 C7 C12 114.1(2) . . . . ? C12 C7 C8 C9 -0.4(3) . . . . ? C1 C7 C8 C9 177.55(19) . . . . ? C7 C8 C9 C10 -1.0(3) . . . . ? C7 C8 C9 C13 177.9(3) . . . . ? C10 C9 C13 C14 156.9(5) . . . . ? C8 C9 C13 C14 -21.8(6) . . . . ? C10 C9 C13 C15 -73.1(6) . . . . ? C8 C9 C13 C15 108.2(5) . . . . ? C8 C9 C10 C11 1.2(4) . . . . ? C13 C9 C10 C11 -177.6(3) . . . . ? C9 C10 C11 C12 -0.1(4) . . . . ? C16 O1 C12 C7 -174.3(2) . . . . ? C16 O1 C12 C11 5.8(3) . . . . ? C8 C7 C12 O1 -178.40(18) . . . . ? C1 C7 C12 O1 3.8(3) . . . . ? C8 C7 C12 C11 1.5(3) . . . . ? C1 C7 C12 C11 -176.3(2) . . . . ? C10 C11 C12 O1 178.6(2) . . . . ? C10 C11 C12 C7 -1.3(4) . . . . ? C12 O1 C16 C17 -172.6(2) . . . . ? O1 C16 C17 C18 75.0(3) . . . . ? C16 C17 C18 C19 -103.7(5) . . . . ? C20 O2 C19 C18 67.4(5) . . . . ? C17 C18 C19 O2 61.8(6) . . . . ? C19 O2 C20 C25 -163.9(3) . . . . ? C19 O2 C20 C21 15.3(4) . . . . ? C25 C20 C21 C22 2.5(4) . . . . ? O2 C20 C21 C22 -176.7(3) . . . . ? C20 C21 C22 C23 0.3(5) . . . . ? C21 C22 C23 C24 -2.7(4) . . . . ? C21 C22 C23 C26 176.0(3) . . . . ? C22 C23 C24 C25 2.4(3) . . . . ? C26 C23 C24 C25 -176.3(2) . . . . ? O2 C20 C25 C24 176.5(2) . . . . ? C21 C20 C25 C24 -2.8(3) . . . . ? O2 C20 C25 C2 0.0(3) . . . . ? C21 C20 C25 C2 -179.3(2) . . . . ? C23 C24 C25 C20 0.4(3) . . . . ? C23 C24 C25 C2 177.04(19) . . . . ? C1 C2 C25 C20 112.2(2) . . . . ? C3 C2 C25 C20 -72.1(3) . . . . ? C1 C2 C25 C24 -64.3(2) . . . . ? C3 C2 C25 C24 111.4(2) . . . . ? C22 C23 C26 C27 88.6(4) . . . . ? C24 C23 C26 C27 -92.7(3) . . . . ? C22 C23 C26 C28 -145.5(3) . . . . ? C24 C23 C26 C28 33.1(4) . . . . ? C4 C3 C29 C30 116.92(19) . . . . ? C2 C3 C29 C30 -60.1(2) . . . . ? C4 C3 C29 C34 -63.9(2) . . . . ? C2 C3 C29 C34 119.1(2) . . . . ? C34 C29 C30 C31 -1.0(3) . . . . ? C3 C29 C30 C31 178.23(17) . . . . ? C29 C30 C31 C32 0.1(3) . . . . ? C29 C30 C31 C35 -179.86(18) . . . . ? C30 C31 C32 C33 0.6(3) . . . . ? C35 C31 C32 C33 -179.43(19) . . . . ? C31 C32 C33 C34 -0.4(3) . . . . ? C38 O3 C34 C33 -3.0(3) . . . . ? C38 O3 C34 C29 178.11(16) . . . . ? C32 C33 C34 O3 -179.20(18) . . . . ? C32 C33 C34 C29 -0.4(3) . . . . ? C30 C29 C34 O3 179.94(16) . . . . ? C3 C29 C34 O3 0.8(3) . . . . ? C30 C29 C34 C33 1.0(3) . . . . ? C3 C29 C34 C33 -178.11(17) . . . . ? C32 C31 C35 C36 -147.5(2) . . . . ? C30 C31 C35 C36 32.5(3) . . . . ? C32 C31 C35 C37 81.3(3) . . . . ? C30 C31 C35 C37 -98.7(3) . . . . ? C34 O3 C38 C39 -179.19(16) . . . . ? O3 C38 C39 C40 79.1(2) . . . . ? C38 C39 C40 C41 -93.6(2) . . . . ? C42 O4 C41 C40 64.3(2) . . . . ? C39 C40 C41 O4 56.9(3) . . . . ? C41 O4 C42 C43 14.1(3) . . . . ? C41 O4 C42 C47 -167.10(16) . . . . ? O4 C42 C43 C44 -178.98(17) . . . . ? C47 C42 C43 C44 2.3(3) . . . . ? C42 C43 C44 C45 -0.4(3) . . . . ? C43 C44 C45 C46 -1.1(3) . . . . ? C43 C44 C45 C48 177.58(19) . . . . ? C44 C45 C46 C47 0.8(3) . . . . ? C48 C45 C46 C47 -177.93(18) . . . . ? C45 C46 C47 C42 0.9(3) . . . . ? C45 C46 C47 C4 -177.97(17) . . . . ? O4 C42 C47 C46 178.63(16) . . . . ? C43 C42 C47 C46 -2.5(3) . . . . ? O4 C42 C47 C4 -2.5(2) . . . . ? C43 C42 C47 C4 176.40(17) . . . . ? C3 C4 C47 C46 -68.9(2) . . . . ? C5 C4 C47 C46 107.8(2) . . . . ? C3 C4 C47 C42 112.2(2) . . . . ? C5 C4 C47 C42 -71.1(2) . . . . ? C44 C45 C48 C50 9.4(3) . . . . ? C46 C45 C48 C50 -172.0(2) . . . . ? C44 C45 C48 C49 -117.2(2) . . . . ? C46 C45 C48 C49 61.5(2) . . . . ? C6 C5 C51 C52 110.3(2) . . . . ? C4 C5 C51 C52 -65.9(2) . . . . ? C6 C5 C51 C56 -69.3(2) . . . . ? C4 C5 C51 C56 114.54(19) . . . . ? C56 C51 C52 C53 -0.2(3) . . . . ? C5 C51 C52 C53 -179.78(17) . . . . ? C51 C52 C53 C54 -0.6(3) . . . . ? C51 C52 C53 C57 -178.87(18) . . . . ? C52 C53 C54 C55 0.5(3) . . . . ? C57 C53 C54 C55 178.82(19) . . . . ? C53 C54 C55 C56 0.2(3) . . . . ? C60 O5 C56 C55 5.5(3) . . . . ? C60 O5 C56 C51 -174.75(17) . . . . ? C54 C55 C56 O5 178.71(18) . . . . ? C54 C55 C56 C51 -1.0(3) . . . . ? C52 C51 C56 O5 -178.79(16) . . . . ? C5 C51 C56 O5 0.8(3) . . . . ? C52 C51 C56 C55 1.0(3) . . . . ? C5 C51 C56 C55 -179.42(18) . . . . ? C54 C53 C57 C58 121.6(2) . . . . ? C52 C53 C57 C58 -60.2(3) . . . . ? C54 C53 C57 C59 -113.2(2) . . . . ? C52 C53 C57 C59 65.0(2) . . . . ? C56 O5 C60 C61 -173.78(18) . . . . ? O5 C60 C61 C62 74.1(3) . . . . ? C60 C61 C62 C63 -100.4(3) . . . . ? C64 O6 C63 C62 66.7(3) . . . . ? C61 C62 C63 O6 61.8(3) . . . . ? C63 O6 C64 C65 16.0(3) . . . . ? C63 O6 C64 C69 -164.90(19) . . . . ? O6 C64 C65 C66 -179.2(2) . . . . ? C69 C64 C65 C66 1.7(3) . . . . ? C64 C65 C66 C67 0.2(4) . . . . ? C65 C66 C67 C68 -1.3(4) . . . . ? C65 C66 C67 C70 -174.9(5) . . . . ? C66 C67 C70 C72 179.7(8) . . . . ? C68 C67 C70 C72 6.3(11) . . . . ? C66 C67 C70 C71 50.8(11) . . . . ? C68 C67 C70 C71 -122.6(8) . . . . ? C66 C67 C68 C69 0.5(3) . . . . ? C70 C67 C68 C69 174.2(5) . . . . ? C67 C68 C69 C64 1.4(3) . . . . ? C67 C68 C69 C6 -177.19(19) . . . . ? O6 C64 C69 C68 178.38(18) . . . . ? C65 C64 C69 C68 -2.5(3) . . . . ? O6 C64 C69 C6 -3.1(3) . . . . ? C65 C64 C69 C6 176.10(19) . . . . ? C5 C6 C69 C68 -71.3(2) . . . . ? C1 C6 C69 C68 106.1(2) . . . . ? C5 C6 C69 C64 110.2(2) . . . . ? C1 C6 C69 C64 -72.5(2) . . . . ? C6A C1A C2A C3A -0.3(2) . . . . ? C7A C1A C2A C3A 176.78(15) . . . . ? C6A C1A C2A C25A -176.85(15) . . . . ? C7A C1A C2A C25A 0.2(2) . . . . ? C1A C2A C3A C4A 0.3(2) . . . . ? C25A C2A C3A C4A 176.83(15) . . . . ? C1A C2A C3A C29A -175.87(15) . . . . ? C25A C2A C3A C29A 0.7(2) . . . . ? C2A C3A C4A C5A 1.2(2) . . . . ? C29A C3A C4A C5A 177.33(15) . . . . ? C2A C3A C4A C47A -175.93(15) . . . . ? C29A C3A C4A C47A 0.2(2) . . . . ? C3A C4A C5A C6A -2.6(2) . . . . ? C47A C4A C5A C6A 174.47(15) . . . . ? C3A C4A C5A C51A 178.21(15) . . . . ? C47A C4A C5A C51A -4.7(2) . . . . ? C4A C5A C6A C1A 2.6(2) . . . . ? C51A C5A C6A C1A -178.25(15) . . . . ? C4A C5A C6A C69A -174.42(15) . . . . ? C51A C5A C6A C69A 4.7(2) . . . . ? C2A C1A C6A C5A -1.2(2) . . . . ? C7A C1A C6A C5A -178.23(15) . . . . ? C2A C1A C6A C69A 175.83(15) . . . . ? C7A C1A C6A C69A -1.2(2) . . . . ? C2A C1A C7A C8A -111.39(18) . . . . ? C6A C1A C7A C8A 65.7(2) . . . . ? C2A C1A C7A C12A 68.8(2) . . . . ? C6A C1A C7A C12A -114.17(18) . . . . ? C12A C7A C8A C9A 0.6(2) . . . . ? C1A C7A C8A C9A -179.25(15) . . . . ? C7A C8A C9A C10A 0.9(2) . . . . ? C7A C8A C9A C13A 179.61(15) . . . . ? C8A C9A C10A C11A -1.0(2) . . . . ? C13A C9A C10A C11A -179.70(16) . . . . ? C9A C10A C11A C12A -0.4(3) . . . . ? C16A O1A C12A C11A -4.3(2) . . . . ? C16A O1A C12A C7A 175.55(15) . . . . ? C10A C11A C12A O1A -178.25(15) . . . . ? C10A C11A C12A C7A 1.9(2) . . . . ? C8A C7A C12A O1A 178.16(14) . . . . ? C1A C7A C12A O1A -2.0(2) . . . . ? C8A C7A C12A C11A -2.0(2) . . . . ? C1A C7A C12A C11A 177.84(15) . . . . ? C10A C9A C13A C15A 118.22(18) . . . . ? C8A C9A C13A C15A -60.4(2) . . . . ? C10A C9A C13A C14A -117.72(19) . . . . ? C8A C9A C13A C14A 63.6(2) . . . . ? C12A O1A C16A C17A 171.97(14) . . . . ? O1A C16A C17A C18A -73.3(2) . . . . ? C16A C17A C18A C19A 102.4(2) . . . . ? C20A O2A C19A C18A -64.4(2) . . . . ? C17A C18A C19A O2A -64.6(2) . . . . ? C19A O2A C20A C21A -18.6(2) . . . . ? C19A O2A C20A C25A 162.12(15) . . . . ? O2A C20A C21A C22A 177.51(16) . . . . ? C25A C20A C21A C22A -3.2(3) . . . . ? C20A C21A C22A C23A 0.0(3) . . . . ? C21A C22A C23A C24A 2.4(3) . . . . ? C21A C22A C23A C26A -173.26(17) . . . . ? C22A C23A C24A C25A -1.7(3) . . . . ? C26A C23A C24A C25A 173.93(16) . . . . ? C23A C24A C25A C20A -1.3(2) . . . . ? C23A C24A C25A C2A 178.55(15) . . . . ? O2A C20A C25A C24A -176.85(14) . . . . ? C21A C20A C25A C24A 3.8(2) . . . . ? O2A C20A C25A C2A 3.3(2) . . . . ? C21A C20A C25A C2A -176.05(15) . . . . ? C1A C2A C25A C24A 67.1(2) . . . . ? C3A C2A C25A C24A -109.44(18) . . . . ? C1A C2A C25A C20A -112.99(18) . . . . ? C3A C2A C25A C20A 70.4(2) . . . . ? C22A C23A C26A C28A -130.9(3) . . . . ? C24A C23A C26A C28A 53.5(3) . . . . ? C22A C23A C26A C27A 103.8(2) . . . . ? C24A C23A C26A C27A -71.7(2) . . . . ? C4A C3A C29A C30A -115.06(18) . . . . ? C2A C3A C29A C30A 61.1(2) . . . . ? C4A C3A C29A C34A 63.2(2) . . . . ? C2A C3A C29A C34A -120.62(18) . . . . ? C34A C29A C30A C31A -0.3(3) . . . . ? C3A C29A C30A C31A 178.05(16) . . . . ? C29A C30A C31A C32A -1.6(3) . . . . ? C29A C30A C31A C35A 179.45(17) . . . . ? C30A C31A C32A C33A 2.4(3) . . . . ? C35A C31A C32A C33A -178.69(19) . . . . ? C31A C32A C33A C34A -1.2(3) . . . . ? C38A O3A C34A C33A -2.8(2) . . . . ? C38A O3A C34A C29A 177.35(16) . . . . ? C32A C33A C34A O3A 179.22(17) . . . . ? C32A C33A C34A C29A -0.9(3) . . . . ? C30A C29A C34A O3A -178.52(15) . . . . ? C3A C29A C34A O3A 3.2(2) . . . . ? C30A C29A C34A C33A 1.6(2) . . . . ? C3A C29A C34A C33A -176.71(16) . . . . ? C32A C31A C35A C36A 150.9(2) . . . . ? C30A C31A C35A C36A -30.2(3) . . . . ? C32A C31A C35A C37A -81.1(3) . . . . ? C30A C31A C35A C37A 97.8(2) . . . . ? C34A O3A C38A C39A 176.04(16) . . . . ? O3A C38A C39A C40A -78.7(2) . . . . ? C38A C39A C40A C41A 95.5(2) . . . . ? C42A O4A C41A C40A -66.4(2) . . . . ? C39A C40A C41A O4A -57.0(2) . . . . ? C41A O4A C42A C43A -13.3(3) . . . . ? C41A O4A C42A C47A 167.36(16) . . . . ? O4A C42A C43A C44A 177.93(17) . . . . ? C47A C42A C43A C44A -2.8(3) . . . . ? C42A C43A C44A C45A 0.0(3) . . . . ? C43A C44A C45A C46A 1.9(3) . . . . ? C43A C44A C45A C48A -176.13(18) . . . . ? C44A C45A C46A C47A -1.2(3) . . . . ? C48A C45A C46A C47A 176.91(17) . . . . ? C45A C46A C47A C42A -1.4(3) . . . . ? C45A C46A C47A C4A 177.66(16) . . . . ? O4A C42A C47A C46A -177.22(15) . . . . ? C43A C42A C47A C46A 3.4(3) . . . . ? O4A C42A C47A C4A 3.7(2) . . . . ? C43A C42A C47A C4A -175.68(16) . . . . ? C3A C4A C47A C46A 68.2(2) . . . . ? C5A C4A C47A C46A -108.87(19) . . . . ? C3A C4A C47A C42A -112.69(18) . . . . ? C5A C4A C47A C42A 70.2(2) . . . . ? C44A C45A C48A C49A -27.8(3) . . . . ? C46A C45A C48A C49A 154.24(19) . . . . ? C44A C45A C48A C50A 95.4(2) . . . . ? C46A C45A C48A C50A -82.6(2) . . . . ? C6A C5A C51A C52A -115.80(19) . . . . ? C4A C5A C51A C52A 63.4(2) . . . . ? C6A C5A C51A C56A 69.7(2) . . . . ? C4A C5A C51A C56A -111.18(18) . . . . ? C56A C51A C52A C53A 2.4(3) . . . . ? C5A C51A C52A C53A -172.33(16) . . . . ? C51A C52A C53A C54A 0.6(3) . . . . ? C51A C52A C53A C57A -178.56(17) . . . . ? C52A C53A C54A C55A -2.0(3) . . . . ? C57A C53A C54A C55A 177.21(18) . . . . ? C53A C54A C55A C56A 0.3(3) . . . . ? C60A O5A C56A C55A 0.1(2) . . . . ? C60A O5A C56A C51A 178.56(15) . . . . ? C54A C55A C56A O5A -178.71(17) . . . . ? C54A C55A C56A C51A 2.8(3) . . . . ? C52A C51A C56A O5A 177.37(15) . . . . ? C5A C51A C56A O5A -8.0(2) . . . . ? C52A C51A C56A C55A -4.1(2) . . . . ? C5A C51A C56A C55A 170.53(16) . . . . ? C54A C53A C57A C58A 142.9(2) . . . . ? C52A C53A C57A C58A -37.9(3) . . . . ? C54A C53A C57A C59A -92.6(2) . . . . ? C52A C53A C57A C59A 86.5(2) . . . . ? C56A O5A C60A C61A 173.14(15) . . . . ? O5A C60A C61A C62A -72.2(2) . . . . ? C60A C61A C62A C63A 102.5(2) . . . . ? C64A O6A C63A C62A -67.3(2) . . . . ? C61A C62A C63A O6A -64.1(2) . . . . ? C63A O6A C64A C65A -16.1(2) . . . . ? C63A O6A C64A C69A 163.74(15) . . . . ? O6A C64A C65A C66A 178.53(17) . . . . ? C69A C64A C65A C66A -1.4(3) . . . . ? C64A C65A C66A C67A -0.7(3) . . . . ? C65A C66A C67A C68A 2.0(3) . . . . ? C65A C66A C67A C70A -175.56(19) . . . . ? C66A C67A C68A C69A -1.4(3) . . . . ? C70A C67A C68A C69A 176.04(18) . . . . ? C67A C68A C69A C64A -0.5(3) . . . . ? C67A C68A C69A C6A 179.09(16) . . . . ? O6A C64A C69A C68A -177.98(15) . . . . ? C65A C64A C69A C68A 1.9(2) . . . . ? O6A C64A C69A C6A 2.4(2) . . . . ? C65A C64A C69A C6A -177.68(15) . . . . ? C5A C6A C69A C68A 66.3(2) . . . . ? C1A C6A C69A C68A -110.74(19) . . . . ? C5A C6A C69A C64A -114.15(18) . . . . ? C1A C6A C69A C64A 68.9(2) . . . . ? C66A C67A C70A C71A -66.7(3) . . . . ? C68A C67A C70A C71A 115.9(2) . . . . ? C66A C67A C70A C72A 166.0(2) . . . . ? C68A C67A C70A C72A -11.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.852 _refine_diff_density_min -0.511 _refine_diff_density_rms 0.046 # Attachment 'raj_d.cif' data_raj_d _database_code_depnum_ccdc_archive 'CCDC 647364' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C75.76 H89.68 Cl0.16 N1.84 O6' _chemical_formula_weight 1127.72 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.1865(6) _cell_length_b 40.7401(19) _cell_length_c 42.484(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.9670(10) _cell_angle_gamma 90.00 _cell_volume 19256.5(17) _cell_formula_units_Z 12 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7027 _cell_measurement_theta_min 2 _cell_measurement_theta_max 21 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7294 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9744 _exptl_absorpt_correction_T_max 0.9929 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX2 CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 89746 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 0.96 _diffrn_reflns_theta_max 23.30 _reflns_number_total 27724 _reflns_number_gt 17357 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.0-2 (Bruker, 2005)' _computing_cell_refinement 'SAINT v7.23A (Bruker, 2005)' _computing_data_reduction 'SADABS-2004/1 (Bruker, 2005)' _computing_structure_solution 'XM-2004/1 (Bruker, 2004)' _computing_structure_refinement 'XH/SHELXTL v6.12 (Bruker, 2001)' _computing_molecular_graphics 'XP v5.1 (Bruker, 1998)' _computing_publication_material 'XCIF v6.12 (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27724 _refine_ls_number_parameters 2284 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1134 _refine_ls_R_factor_gt 0.0635 _refine_ls_wR_factor_ref 0.1588 _refine_ls_wR_factor_gt 0.1415 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _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 O1A O 1.10582(18) 0.41571(5) 0.06197(5) 0.0281(5) Uani 1 1 d . . . O2A O 1.04638(19) 0.35073(5) 0.08560(5) 0.0298(6) Uani 1 1 d . . . O3A O 0.80249(19) 0.38678(5) 0.20541(5) 0.0314(6) Uani 1 1 d . . . O4A O 0.86689(19) 0.45739(5) 0.21419(5) 0.0306(6) Uani 1 1 d . . . O5A O 0.87599(18) 0.51087(5) 0.14803(5) 0.0287(5) Uani 1 1 d . . . O6A O 0.78754(18) 0.48312(5) 0.08579(5) 0.0266(5) Uani 1 1 d . . . C1A C 0.9369(3) 0.41897(8) 0.10539(7) 0.0199(7) Uani 1 1 d . . . C2A C 0.9255(3) 0.39193(7) 0.12548(7) 0.0194(7) Uani 1 1 d . . . C3A C 0.9577(3) 0.39522(7) 0.15809(7) 0.0205(7) Uani 1 1 d . . . C4A C 0.9991(3) 0.42547(7) 0.17109(7) 0.0205(7) Uani 1 1 d . . . C5A C 1.0085(3) 0.45256(7) 0.15094(7) 0.0211(7) Uani 1 1 d . . . C6A C 0.9782(3) 0.44914(7) 0.11818(7) 0.0184(7) Uani 1 1 d . . . C11A C 0.9014(3) 0.41558(7) 0.07071(7) 0.0213(7) Uani 1 1 d . . . C12A C 0.9873(3) 0.41455(8) 0.04905(7) 0.0243(8) Uani 1 1 d . . . C13A C 0.9510(3) 0.41251(8) 0.01702(8) 0.0299(8) Uani 1 1 d . . . H13A H 1.0091 0.4125 0.0022 0.036 Uiso 1 1 calc R . . C14A C 0.8298(3) 0.41046(8) 0.00652(8) 0.0305(8) Uani 1 1 d . . . H14A H 0.8059 0.4092 -0.0156 0.037 Uiso 1 1 calc R . . C15A C 0.7427(3) 0.41013(8) 0.02734(8) 0.0285(8) Uani 1 1 d . . . C16A C 0.7807(3) 0.41307(7) 0.05931(7) 0.0231(8) Uani 1 1 d . . . H16A H 0.7222 0.4134 0.0740 0.028 Uiso 1 1 calc R . . C17A C 0.6114(3) 0.40607(9) 0.01547(8) 0.0384(10) Uani 1 1 d . . . H17A H 0.6070 0.4017 -0.0078 0.046 Uiso 1 1 calc R . . C18A C 0.5374(3) 0.43677(10) 0.01980(10) 0.0497(11) Uani 1 1 d . . . H18A H 0.5728 0.4554 0.0095 0.075 Uiso 1 1 calc R . . H18B H 0.5369 0.4413 0.0424 0.075 Uiso 1 1 calc R . . H18C H 0.4548 0.4333 0.0102 0.075 Uiso 1 1 calc R . . C19A C 0.5567(3) 0.37674(10) 0.03050(11) 0.0609(13) Uani 1 1 d . . . H19A H 0.6039 0.3571 0.0270 0.091 Uiso 1 1 calc R . . H19B H 0.4738 0.3737 0.0210 0.091 Uiso 1 1 calc R . . H19C H 0.5569 0.3805 0.0533 0.091 Uiso 1 1 calc R . . C21A C 0.8759(3) 0.35987(8) 0.11283(7) 0.0228(8) Uani 1 1 d . . . C22A C 0.9376(3) 0.33943(8) 0.09341(7) 0.0259(8) Uani 1 1 d . . . C23A C 0.8890(3) 0.30918(8) 0.08395(8) 0.0334(9) Uani 1 1 d . . . H23A H 0.9299 0.2954 0.0706 0.040 Uiso 1 1 calc R . . C24A C 0.7811(3) 0.29916(9) 0.09401(8) 0.0358(9) Uani 1 1 d . . . H24A H 0.7492 0.2784 0.0873 0.043 Uiso 1 1 calc R . . C25A C 0.7181(3) 0.31824(8) 0.11348(8) 0.0314(9) Uani 1 1 d . . . C26A C 0.7676(3) 0.34891(8) 0.12225(7) 0.0284(8) Uani 1 1 d . . . H26A H 0.7252 0.3628 0.1352 0.034 Uiso 1 1 calc R . . C27A C 0.6021(3) 0.30640(9) 0.12531(9) 0.0413(10) Uani 1 1 d . . . H27A H 0.5919 0.2828 0.1191 0.050 Uiso 1 1 calc R . . C28A C 0.4940(3) 0.32481(11) 0.10972(10) 0.0584(12) Uani 1 1 d . . . H28A H 0.4928 0.3233 0.0867 0.088 Uiso 1 1 calc R . . H28B H 0.4991 0.3479 0.1161 0.088 Uiso 1 1 calc R . . H28C H 0.4203 0.3151 0.1163 0.088 Uiso 1 1 calc R . . C29A C 0.6072(4) 0.30785(10) 0.16110(9) 0.0544(12) Uani 1 1 d . . . H29A H 0.6774 0.2956 0.1705 0.082 Uiso 1 1 calc R . . H29B H 0.5340 0.2981 0.1679 0.082 Uiso 1 1 calc R . . H29C H 0.6135 0.3308 0.1681 0.082 Uiso 1 1 calc R . . C31A C 0.9584(3) 0.36553(8) 0.17852(7) 0.0226(8) Uani 1 1 d . . . C32A C 0.8798(3) 0.36109(8) 0.20177(7) 0.0254(8) Uani 1 1 d . . . C33A C 0.8839(3) 0.33219(8) 0.21876(8) 0.0327(9) Uani 1 1 d . . . H33A H 0.8304 0.3289 0.2344 0.039 Uiso 1 1 calc R . . C34A C 0.9663(3) 0.30783(9) 0.21302(8) 0.0341(9) Uani 1 1 d . . . H34A H 0.9674 0.2880 0.2248 0.041 Uiso 1 1 calc R . . C35A C 1.0467(3) 0.31178(8) 0.19059(8) 0.0289(8) Uani 1 1 d . . . C36A C 1.0395(3) 0.34083(8) 0.17373(8) 0.0255(8) Uani 1 1 d . . . H36A H 1.0930 0.3440 0.1580 0.031 Uiso 1 1 calc R . . C37A C 1.1410(3) 0.28667(8) 0.18472(8) 0.0364(9) Uani 1 1 d . . . H37A H 1.1288 0.2670 0.1981 0.044 Uiso 1 1 calc R . . C38A C 1.1292(3) 0.27577(9) 0.15018(9) 0.0453(10) Uani 1 1 d . . . H38A H 1.0478 0.2674 0.1442 0.068 Uiso 1 1 calc R . . H38B H 1.1878 0.2584 0.1474 0.068 Uiso 1 1 calc R . . H38C H 1.1445 0.2945 0.1367 0.068 Uiso 1 1 calc R . . C39A C 1.2681(3) 0.29968(10) 0.19391(10) 0.0560(12) Uani 1 1 d . . . H39A H 1.2760 0.3065 0.2161 0.084 Uiso 1 1 calc R . . H39B H 1.2830 0.3185 0.1805 0.084 Uiso 1 1 calc R . . H39C H 1.3266 0.2824 0.1909 0.084 Uiso 1 1 calc R . . C41A C 1.0384(3) 0.42678(7) 0.20579(7) 0.0213(7) Uani 1 1 d . . . C42A C 0.9717(3) 0.44268(8) 0.22726(8) 0.0273(8) Uani 1 1 d . . . C43A C 1.0113(3) 0.44253(8) 0.25925(8) 0.0318(9) Uani 1 1 d . . . H43A H 0.9674 0.4541 0.2737 0.038 Uiso 1 1 calc R . . C44A C 1.1144(3) 0.42565(8) 0.27027(8) 0.0337(9) Uani 1 1 d . . . H44A H 1.1401 0.4257 0.2923 0.040 Uiso 1 1 calc R . . C45A C 1.1812(3) 0.40867(8) 0.24992(7) 0.0258(8) Uani 1 1 d . . . C46A C 1.1418(3) 0.41001(8) 0.21816(7) 0.0252(8) Uani 1 1 d . . . H46A H 1.1875 0.3989 0.2038 0.030 Uiso 1 1 calc R . . C47A C 1.2890(3) 0.38740(8) 0.26177(8) 0.0332(9) Uani 1 1 d . . . H47A H 1.3296 0.3807 0.2429 0.040 Uiso 1 1 calc R . . C48A C 1.3816(3) 0.40520(9) 0.28444(9) 0.0427(10) Uani 1 1 d . . . H48A H 1.4085 0.4251 0.2742 0.064 Uiso 1 1 calc R . . H48B H 1.4505 0.3907 0.2900 0.064 Uiso 1 1 calc R . . H48C H 1.3453 0.4113 0.3037 0.064 Uiso 1 1 calc R . . C49A C 1.2458(3) 0.35614(9) 0.27700(9) 0.0423(10) Uani 1 1 d . . . H49A H 1.1877 0.3448 0.2619 0.063 Uiso 1 1 calc R . . H49B H 1.2075 0.3619 0.2960 0.063 Uiso 1 1 calc R . . H49C H 1.3147 0.3417 0.2829 0.063 Uiso 1 1 calc R . . C51A C 1.0583(3) 0.48432(7) 0.16448(7) 0.0216(7) Uani 1 1 d . . . C52A C 0.9904(3) 0.51312(8) 0.16306(7) 0.0243(8) Uani 1 1 d . . . C53A C 1.0402(3) 0.54189(8) 0.17621(8) 0.0297(8) Uani 1 1 d . . . H53A H 0.9942 0.5615 0.1753 0.036 Uiso 1 1 calc R . . C54A C 1.1575(3) 0.54182(8) 0.19069(8) 0.0296(8) Uani 1 1 d . . . H54A H 1.1905 0.5617 0.1994 0.035 Uiso 1 1 calc R . . C55A C 1.2282(3) 0.51373(8) 0.19288(7) 0.0268(8) Uani 1 1 d . . . C56A C 1.1752(3) 0.48525(8) 0.17961(7) 0.0236(8) Uani 1 1 d . . . H56A H 1.2209 0.4655 0.1809 0.028 Uiso 1 1 calc R . . C57A C 1.3552(3) 0.51454(8) 0.20915(8) 0.0318(9) Uani 1 1 d . . . H57A H 1.3568 0.5312 0.2265 0.038 Uiso 1 1 calc R . . C58A C 1.3954(3) 0.48232(9) 0.22433(9) 0.0488(11) Uani 1 1 d . . . H58A H 1.3384 0.4755 0.2391 0.073 Uiso 1 1 calc R . . H58B H 1.4754 0.4850 0.2358 0.073 Uiso 1 1 calc R . . H58C H 1.3986 0.4655 0.2079 0.073 Uiso 1 1 calc R . . C59A C 1.4424(3) 0.52603(11) 0.18637(10) 0.0614(13) Uani 1 1 d . . . H59A H 1.4150 0.5471 0.1770 0.092 Uiso 1 1 calc R . . H59B H 1.4459 0.5097 0.1696 0.092 Uiso 1 1 calc R . . H59C H 1.5224 0.5287 0.1978 0.092 Uiso 1 1 calc R . . C61A C 0.9969(3) 0.47685(7) 0.09605(7) 0.0208(7) Uani 1 1 d . . . C62A C 0.9000(3) 0.49275(8) 0.07920(7) 0.0249(8) Uani 1 1 d . . . C63A C 0.9209(3) 0.51665(8) 0.05695(8) 0.0295(8) Uani 1 1 d . . . H63A H 0.8552 0.5270 0.0449 0.035 Uiso 1 1 calc R . . C64A C 1.0379(3) 0.52528(8) 0.05246(8) 0.0299(8) Uani 1 1 d . . . H64A H 1.0511 0.5414 0.0370 0.036 Uiso 1 1 calc R . . C65A C 1.1358(3) 0.51101(8) 0.06991(8) 0.0271(8) Uani 1 1 d . . . C66A C 1.1122(3) 0.48644(7) 0.09144(7) 0.0232(8) Uani 1 1 d . . . H66A H 1.1780 0.4760 0.1033 0.028 Uiso 1 1 calc R . . C67A C 1.2636(3) 0.52175(8) 0.06564(9) 0.0348(9) Uani 1 1 d . . . H67A H 1.2587 0.5437 0.0552 0.042 Uiso 1 1 calc R . . C68A C 1.3408(3) 0.52544(10) 0.09725(10) 0.0511(11) Uani 1 1 d . . . H68A H 1.3025 0.5410 0.1107 0.077 Uiso 1 1 calc R . . H68B H 1.4205 0.5336 0.0935 0.077 Uiso 1 1 calc R . . H68C H 1.3490 0.5041 0.1078 0.077 Uiso 1 1 calc R . . C69A C 1.3225(4) 0.49822(11) 0.04408(11) 0.0628(13) Uani 1 1 d . . . H69A H 1.2724 0.4963 0.0238 0.094 Uiso 1 1 calc R . . H69B H 1.3312 0.4766 0.0541 0.094 Uiso 1 1 calc R . . H69C H 1.4020 0.5066 0.0404 0.094 Uiso 1 1 calc R . . C71A C 1.1967(3) 0.40869(9) 0.04158(8) 0.0338(9) Uani 1 1 d . . . H71A H 1.2761 0.4144 0.0528 0.041 Uiso 1 1 calc R . . H71B H 1.1836 0.4229 0.0226 0.041 Uiso 1 1 calc R . . C72A C 1.1994(3) 0.37337(9) 0.03101(8) 0.0349(9) Uani 1 1 d . . . H72A H 1.2625 0.3711 0.0165 0.042 Uiso 1 1 calc R . . H72B H 1.1214 0.3683 0.0188 0.042 Uiso 1 1 calc R . . C73A C 1.2225(3) 0.34773(9) 0.05717(8) 0.0374(9) Uani 1 1 d . . . H73A H 1.2792 0.3312 0.0503 0.045 Uiso 1 1 calc R . . H73B H 1.2622 0.3587 0.0763 0.045 Uiso 1 1 calc R . . C74A C 1.1113(3) 0.33002(9) 0.06614(8) 0.0372(9) Uani 1 1 d . . . H74A H 1.0591 0.3240 0.0468 0.045 Uiso 1 1 calc R . . H74B H 1.1354 0.3096 0.0777 0.045 Uiso 1 1 calc R . . C81A C 0.7175(3) 0.38298(9) 0.22834(8) 0.0384(9) Uani 1 1 d . . . H81A H 0.7601 0.3761 0.2489 0.046 Uiso 1 1 calc R . . H81B H 0.6586 0.3657 0.2212 0.046 Uiso 1 1 calc R . . C82A C 0.6526(3) 0.41494(9) 0.23242(9) 0.0397(10) Uani 1 1 d . . . H82A H 0.5777 0.4101 0.2421 0.048 Uiso 1 1 calc R . . H82B H 0.6290 0.4243 0.2112 0.048 Uiso 1 1 calc R . . C83A C 0.7227(3) 0.44112(9) 0.25253(9) 0.0427(10) Uani 1 1 d . . . H83A H 0.6670 0.4515 0.2662 0.051 Uiso 1 1 calc R . . H83B H 0.7859 0.4299 0.2666 0.051 Uiso 1 1 calc R . . C84A C 0.7821(3) 0.46820(9) 0.23507(8) 0.0389(10) Uani 1 1 d . . . H84A H 0.7185 0.4810 0.2226 0.047 Uiso 1 1 calc R . . H84B H 0.8238 0.4832 0.2509 0.047 Uiso 1 1 calc R . . C91A C 0.7962(3) 0.53798(8) 0.15077(8) 0.0327(9) Uani 1 1 d . . . H91A H 0.8344 0.5585 0.1444 0.039 Uiso 1 1 calc R . . H91B H 0.7789 0.5404 0.1730 0.039 Uiso 1 1 calc R . . C92A C 0.6806(3) 0.53218(8) 0.12986(8) 0.0310(9) Uani 1 1 d . . . H92A H 0.6194 0.5478 0.1361 0.037 Uiso 1 1 calc R . . H92B H 0.6519 0.5097 0.1339 0.037 Uiso 1 1 calc R . . C93A C 0.6895(3) 0.53585(8) 0.09426(8) 0.0319(9) Uani 1 1 d . . . H93A H 0.6217 0.5497 0.0851 0.038 Uiso 1 1 calc R . . H93B H 0.7648 0.5477 0.0913 0.038 Uiso 1 1 calc R . . C94A C 0.6876(3) 0.50399(8) 0.07587(8) 0.0303(8) Uani 1 1 d . . . H94A H 0.6121 0.4921 0.0785 0.036 Uiso 1 1 calc R . . H94B H 0.6883 0.5090 0.0531 0.036 Uiso 1 1 calc R . . O1B O 1.25780(19) 0.52958(5) 0.32429(5) 0.0313(6) Uani 1 1 d . . . O2B O 1.17723(18) 0.59615(5) 0.30881(5) 0.0266(5) Uani 1 1 d . . . O3B O 1.52448(17) 0.65787(5) 0.33657(5) 0.0252(5) Uani 1 1 d . . . O4B O 1.48998(18) 0.68248(5) 0.39909(5) 0.0287(5) Uani 1 1 d . . . O5B O 1.54496(19) 0.62914(6) 0.45796(5) 0.0329(6) Uani 1 1 d . . . O6B O 1.5999(2) 0.55808(6) 0.44905(5) 0.0353(6) Uani 1 1 d . . . C1B C 1.4121(3) 0.56538(7) 0.36841(7) 0.0208(7) Uani 1 1 d . . . C2B C 1.3845(3) 0.59361(8) 0.35040(7) 0.0211(7) Uani 1 1 d . . . C3B C 1.3560(3) 0.62299(7) 0.36542(7) 0.0199(7) Uani 1 1 d . . . C4B C 1.3552(3) 0.62408(7) 0.39843(7) 0.0207(7) Uani 1 1 d . . . C5B C 1.3808(3) 0.59549(8) 0.41657(7) 0.0221(8) Uani 1 1 d . . . C6B C 1.4085(3) 0.56635(8) 0.40148(7) 0.0216(8) Uani 1 1 d . . . C11B C 1.4498(3) 0.53479(8) 0.35274(7) 0.0255(8) Uani 1 1 d . . . C12B C 1.3731(3) 0.51721(8) 0.33074(8) 0.0269(8) Uani 1 1 d . . . C13B C 1.4127(3) 0.48882(8) 0.31752(8) 0.0354(9) Uani 1 1 d . . . H13B H 1.3611 0.4771 0.3023 0.043 Uiso 1 1 calc R . . C14B C 1.5279(3) 0.47737(9) 0.32647(9) 0.0383(9) Uani 1 1 d . . . H14B H 1.5535 0.4577 0.3173 0.046 Uiso 1 1 calc R . . C15B C 1.6065(3) 0.49373(8) 0.34829(8) 0.0315(9) Uani 1 1 d . . . C16B C 1.5652(3) 0.52276(8) 0.36085(8) 0.0278(8) Uani 1 1 d . . . H16B H 1.6181 0.5348 0.3755 0.033 Uiso 1 1 calc R . . C17B C 1.7318(3) 0.48075(9) 0.35791(9) 0.0389(9) Uani 1 1 d . . . H17B H 1.7327 0.4572 0.3514 0.047 Uiso 1 1 calc R . . C18B C 1.7656(4) 0.48202(10) 0.39346(10) 0.0564(12) Uani 1 1 d . . . H18D H 1.7056 0.4700 0.4042 0.085 Uiso 1 1 calc R . . H18E H 1.7684 0.5049 0.4005 0.085 Uiso 1 1 calc R . . H18F H 1.8448 0.4719 0.3986 0.085 Uiso 1 1 calc R . . C19B C 1.8242(4) 0.49846(12) 0.34058(12) 0.0713(14) Uani 1 1 d . . . H19D H 1.8011 0.4972 0.3177 0.107 Uiso 1 1 calc R . . H19E H 1.9030 0.4881 0.3456 0.107 Uiso 1 1 calc R . . H19F H 1.8284 0.5215 0.3472 0.107 Uiso 1 1 calc R . . C21B C 1.3883(3) 0.59377(7) 0.31536(7) 0.0200(7) Uani 1 1 d . . . C22B C 1.2825(3) 0.59661(7) 0.29460(7) 0.0210(7) Uani 1 1 d . . . C23B C 1.2890(3) 0.60004(8) 0.26257(8) 0.0276(8) Uani 1 1 d . . . H23B H 1.2176 0.6034 0.2487 0.033 Uiso 1 1 calc R . . C24B C 1.3994(3) 0.59867(8) 0.25044(8) 0.0277(8) Uani 1 1 d . . . H24B H 1.4025 0.6013 0.2283 0.033 Uiso 1 1 calc R . . C25B C 1.5056(3) 0.59353(8) 0.26990(7) 0.0250(8) Uani 1 1 d . . . C26B C 1.4972(3) 0.59180(7) 0.30230(7) 0.0230(8) Uani 1 1 d . . . H26B H 1.5690 0.5892 0.3161 0.028 Uiso 1 1 calc R . . C27B C 1.6247(3) 0.58968(8) 0.25641(8) 0.0314(8) Uani 1 1 d . . . H27B H 1.6086 0.5913 0.2329 0.038 Uiso 1 1 calc R . . C28B C 1.6791(3) 0.55566(9) 0.26413(10) 0.0492(11) Uani 1 1 d . . . H28D H 1.6211 0.5387 0.2566 0.074 Uiso 1 1 calc R . . H28E H 1.6984 0.5535 0.2871 0.074 Uiso 1 1 calc R . . H28F H 1.7526 0.5531 0.2537 0.074 Uiso 1 1 calc R . . C29B C 1.7141(3) 0.61678(9) 0.26729(9) 0.0434(10) Uani 1 1 d . . . H29D H 1.6782 0.6382 0.2618 0.065 Uiso 1 1 calc R . . H29E H 1.7873 0.6141 0.2567 0.065 Uiso 1 1 calc R . . H29F H 1.7342 0.6154 0.2903 0.065 Uiso 1 1 calc R . . C31B C 1.3223(3) 0.65244(7) 0.34533(7) 0.0202(7) Uani 1 1 d . . . C32B C 1.4082(3) 0.66887(8) 0.32987(7) 0.0225(8) Uani 1 1 d . . . C33B C 1.3742(3) 0.69397(8) 0.30902(8) 0.0264(8) Uani 1 1 d . . . H33B H 1.4323 0.7045 0.2977 0.032 Uiso 1 1 calc R . . C34B C 1.2554(3) 0.70362(8) 0.30464(7) 0.0258(8) Uani 1 1 d . . . H34B H 1.2329 0.7208 0.2901 0.031 Uiso 1 1 calc R . . C35B C 1.1678(3) 0.68908(8) 0.32082(7) 0.0237(8) Uani 1 1 d . . . C36B C 1.2041(3) 0.66310(7) 0.34102(7) 0.0220(8) Uani 1 1 d . . . H36B H 1.1459 0.6524 0.3522 0.026 Uiso 1 1 calc R . . C37B C 1.0404(3) 0.70187(8) 0.31772(8) 0.0309(9) Uani 1 1 d . . . H37B H 1.0311 0.7170 0.2991 0.037 Uiso 1 1 calc R . . C38B C 1.0179(3) 0.72179(10) 0.34686(10) 0.0524(11) Uani 1 1 d . . . H38D H 1.0787 0.7391 0.3503 0.079 Uiso 1 1 calc R . . H38E H 1.0230 0.7074 0.3654 0.079 Uiso 1 1 calc R . . H38F H 0.9378 0.7317 0.3437 0.079 Uiso 1 1 calc R . . C39B C 0.9456(3) 0.67489(9) 0.31181(10) 0.0452(10) Uani 1 1 d . . . H39D H 0.9606 0.6624 0.2929 0.068 Uiso 1 1 calc R . . H39E H 0.8655 0.6849 0.3086 0.068 Uiso 1 1 calc R . . H39F H 0.9500 0.6602 0.3301 0.068 Uiso 1 1 calc R . . C41B C 1.3185(3) 0.65507(8) 0.41360(7) 0.0225(8) Uani 1 1 d . . . C42B C 1.3851(3) 0.68419(8) 0.41321(7) 0.0244(8) Uani 1 1 d . . . C43B C 1.3425(3) 0.71235(9) 0.42629(8) 0.0326(9) Uani 1 1 d . . . H43B H 1.3874 0.7321 0.4262 0.039 Uiso 1 1 calc R . . C44B C 1.2345(3) 0.71180(9) 0.43953(8) 0.0348(9) Uani 1 1 d . . . H44B H 1.2061 0.7316 0.4480 0.042 Uiso 1 1 calc R . . C45B C 1.1663(3) 0.68353(9) 0.44085(8) 0.0307(9) Uani 1 1 d . . . C46B C 1.2110(3) 0.65555(8) 0.42756(7) 0.0284(8) Uani 1 1 d . . . H46B H 1.1663 0.6358 0.4280 0.034 Uiso 1 1 calc R . . C47B C 1.0481(3) 0.68387(9) 0.45552(8) 0.0368(9) Uani 1 1 d . . . H47B H 1.0592 0.6984 0.4746 0.044 Uiso 1 1 calc R . . C48B C 1.0105(3) 0.65035(10) 0.46663(9) 0.0506(11) Uani 1 1 d . . . H48D H 1.0749 0.6412 0.4814 0.076 Uiso 1 1 calc R . . H48E H 0.9949 0.6357 0.4484 0.076 Uiso 1 1 calc R . . H48F H 0.9373 0.6526 0.4773 0.076 Uiso 1 1 calc R . . C49B C 0.9481(3) 0.69882(11) 0.43279(9) 0.0581(12) Uani 1 1 d . . . H49D H 0.9731 0.7206 0.4261 0.087 Uiso 1 1 calc R . . H49E H 0.8750 0.7009 0.4435 0.087 Uiso 1 1 calc R . . H49F H 0.9322 0.6846 0.4142 0.087 Uiso 1 1 calc R . . C51B C 1.3729(3) 0.59586(8) 0.45152(7) 0.0255(8) Uani 1 1 d . . . C52B C 1.4545(3) 0.61390(8) 0.47192(8) 0.0291(8) Uani 1 1 d . . . C53B C 1.4419(3) 0.61523(9) 0.50413(8) 0.0347(9) Uani 1 1 d . . . H53B H 1.4937 0.6287 0.5177 0.042 Uiso 1 1 calc R . . C54B C 1.3545(4) 0.59695(9) 0.51611(9) 0.0438(10) Uani 1 1 d . . . H54B H 1.3469 0.5980 0.5381 0.053 Uiso 1 1 calc R . . C55B C 1.2767(3) 0.57698(9) 0.49728(9) 0.0432(10) Uani 1 1 d . . . C56B C 1.2860(3) 0.57780(8) 0.46467(8) 0.0343(9) Uani 1 1 d . . . H56B H 1.2304 0.5654 0.4510 0.041 Uiso 1 1 calc R . . C57B C 1.1921(4) 0.55440(11) 0.51262(11) 0.0707(15) Uani 1 1 d . . . H57B H 1.2433 0.5442 0.5307 0.085 Uiso 1 1 calc R . . C58B C 1.1472(4) 0.52592(10) 0.49243(10) 0.0581(12) Uani 1 1 d . . . H58D H 1.0952 0.5122 0.5041 0.087 Uiso 1 1 calc R . . H58E H 1.2157 0.5129 0.4869 0.087 Uiso 1 1 calc R . . H58F H 1.1015 0.5340 0.4731 0.087 Uiso 1 1 calc R . . C59B C 1.0989(4) 0.57256(12) 0.52772(13) 0.0845(16) Uani 1 1 d . . . H59D H 1.1368 0.5901 0.5410 0.127 Uiso 1 1 calc R . . H59E H 1.0571 0.5575 0.5408 0.127 Uiso 1 1 calc R . . H59F H 1.0411 0.5821 0.5113 0.127 Uiso 1 1 calc R . . C61B C 1.4296(3) 0.53515(8) 0.42017(8) 0.0263(8) Uani 1 1 d . . . C62B C 1.5246(3) 0.53144(9) 0.44366(8) 0.0325(9) Uani 1 1 d . . . C63B C 1.5406(3) 0.50189(10) 0.45965(9) 0.0442(10) Uani 1 1 d . . . H63B H 1.6044 0.4994 0.4761 0.053 Uiso 1 1 calc R . . C64B C 1.4634(4) 0.47596(10) 0.45165(10) 0.0510(11) Uani 1 1 d . . . H64B H 1.4758 0.4558 0.4627 0.061 Uiso 1 1 calc R . . C65B C 1.3689(4) 0.47840(9) 0.42809(9) 0.0426(10) Uani 1 1 d . . . C66B C 1.3541(3) 0.50852(8) 0.41297(8) 0.0349(9) Uani 1 1 d . . . H66B H 1.2892 0.5111 0.3969 0.042 Uiso 1 1 calc R . . C67B C 1.2884(4) 0.44939(9) 0.41823(11) 0.0568(12) Uani 1 1 d . . . H67B H 1.3184 0.4303 0.4316 0.068 Uiso 1 1 calc R . . C68B C 1.2967(7) 0.43992(15) 0.38472(15) 0.167(4) Uani 1 1 d . . . H68D H 1.2443 0.4210 0.3793 0.250 Uiso 1 1 calc R . . H68E H 1.3799 0.4341 0.3819 0.250 Uiso 1 1 calc R . . H68F H 1.2713 0.4584 0.3708 0.250 Uiso 1 1 calc R . . C69B C 1.1619(5) 0.45500(13) 0.42423(16) 0.109(2) Uani 1 1 d . . . H69D H 1.1137 0.4356 0.4177 0.163 Uiso 1 1 calc R . . H69E H 1.1301 0.4741 0.4121 0.163 Uiso 1 1 calc R . . H69F H 1.1581 0.4590 0.4469 0.163 Uiso 1 1 calc R . . C71B C 1.1784(3) 0.51200(9) 0.30181(9) 0.0426(10) Uani 1 1 d . . . H71C H 1.1659 0.4896 0.3098 0.051 Uiso 1 1 calc R . . H71D H 1.2151 0.5101 0.2817 0.051 Uiso 1 1 calc R . . C72B C 1.0585(3) 0.52925(9) 0.29583(9) 0.0411(10) Uani 1 1 d . . . H72C H 1.0346 0.5367 0.3164 0.049 Uiso 1 1 calc R . . H72D H 0.9981 0.5130 0.2871 0.049 Uiso 1 1 calc R . . C73B C 1.0531(3) 0.55868(9) 0.27346(8) 0.0358(9) Uani 1 1 d . . . H73C H 1.1174 0.5562 0.2593 0.043 Uiso 1 1 calc R . . H73D H 0.9753 0.5581 0.2601 0.043 Uiso 1 1 calc R . . C74B C 1.0664(3) 0.59209(8) 0.28916(8) 0.0321(9) Uani 1 1 d . . . H74C H 1.0606 0.6092 0.2725 0.038 Uiso 1 1 calc R . . H74D H 0.9989 0.5954 0.3022 0.038 Uiso 1 1 calc R . . C81B C 1.6209(3) 0.67760(8) 0.32735(8) 0.0302(8) Uani 1 1 d . . . H81C H 1.6048 0.6828 0.3045 0.036 Uiso 1 1 calc R . . H81D H 1.6962 0.6647 0.3303 0.036 Uiso 1 1 calc R . . C82B C 1.6389(3) 0.70938(8) 0.34563(8) 0.0313(9) Uani 1 1 d . . . H82C H 1.5646 0.7226 0.3418 0.038 Uiso 1 1 calc R . . H82D H 1.7043 0.7219 0.3371 0.038 Uiso 1 1 calc R . . C83B C 1.6698(3) 0.70569(8) 0.38147(8) 0.0345(9) Uani 1 1 d . . . H83C H 1.7038 0.6835 0.3857 0.041 Uiso 1 1 calc R . . H83D H 1.7337 0.7217 0.3884 0.041 Uiso 1 1 calc R . . C84B C 1.5683(3) 0.71037(8) 0.40175(8) 0.0330(9) Uani 1 1 d . . . H84C H 1.6013 0.7133 0.4241 0.040 Uiso 1 1 calc R . . H84D H 1.5224 0.7304 0.3949 0.040 Uiso 1 1 calc R . . C91B C 1.6492(3) 0.63977(10) 0.47811(9) 0.0451(10) Uani 1 1 d . . . H91C H 1.6230 0.6554 0.4939 0.054 Uiso 1 1 calc R . . H91D H 1.7029 0.6518 0.4650 0.054 Uiso 1 1 calc R . . C92B C 1.7208(3) 0.61265(11) 0.49561(9) 0.0505(11) Uani 1 1 d . . . H92C H 1.6685 0.6020 0.5100 0.061 Uiso 1 1 calc R . . H92D H 1.7884 0.6229 0.5090 0.061 Uiso 1 1 calc R . . C93B C 1.7721(3) 0.58603(11) 0.47596(10) 0.0527(12) Uani 1 1 d . . . H93C H 1.7801 0.5952 0.4547 0.063 Uiso 1 1 calc R . . H93D H 1.8542 0.5809 0.4858 0.063 Uiso 1 1 calc R . . C94B C 1.7039(3) 0.55402(10) 0.47152(9) 0.0497(11) Uani 1 1 d . . . H94C H 1.7569 0.5369 0.4639 0.060 Uiso 1 1 calc R . . H94D H 1.6788 0.5467 0.4921 0.060 Uiso 1 1 calc R . . O1C O 1.7552(2) 0.79088(5) 0.05850(5) 0.0337(6) Uani 1 1 d . . . O2C O 1.81434(18) 0.72205(5) 0.04597(5) 0.0291(5) Uani 1 1 d . . . O3C O 1.48364(17) 0.66415(5) 0.07652(5) 0.0262(5) Uani 1 1 d . . . O4C O 1.55233(18) 0.64549(5) 0.14173(5) 0.0274(5) Uani 1 1 d . . . O5C O 1.5484(2) 0.70134(6) 0.19515(5) 0.0433(7) Uani 1 1 d . . . O6C O 1.4903(2) 0.77219(8) 0.17926(6) 0.0551(8) Uani 1 1 d . . . C1C C 1.6266(3) 0.75832(8) 0.10287(8) 0.0252(8) Uani 1 1 d . . . C2C C 1.6386(3) 0.72847(8) 0.08689(7) 0.0211(7) Uani 1 1 d . . . C3C C 1.6755(2) 0.70011(7) 0.10397(7) 0.0196(7) Uani 1 1 d . . . C4C C 1.6979(3) 0.70138(8) 0.13706(7) 0.0215(8) Uani 1 1 d . . . C5C C 1.6870(3) 0.73122(8) 0.15284(7) 0.0220(8) Uani 1 1 d . . . C6C C 1.6521(3) 0.75958(8) 0.13580(7) 0.0248(8) Uani 1 1 d . . . C11C C 1.5809(3) 0.78840(8) 0.08545(8) 0.0276(8) Uani 1 1 d . . . C12C C 1.6467(3) 0.80468(8) 0.06370(8) 0.0303(9) Uani 1 1 d . . . C13C C 1.6029(3) 0.83356(9) 0.04975(8) 0.0370(9) Uani 1 1 d . . . H13C H 1.6465 0.8445 0.0348 0.044 Uiso 1 1 calc R . . C14C C 1.4956(3) 0.84656(9) 0.05765(9) 0.0394(10) Uani 1 1 d . . . H14C H 1.4677 0.8667 0.0482 0.047 Uiso 1 1 calc R . . C15C C 1.4273(3) 0.83140(9) 0.07877(8) 0.0355(9) Uani 1 1 d . . . C16C C 1.4728(3) 0.80186(8) 0.09206(8) 0.0306(9) Uani 1 1 d . . . H16C H 1.4272 0.7905 0.1063 0.037 Uiso 1 1 calc R . . C17C C 1.3110(3) 0.84604(9) 0.08780(9) 0.0434(10) Uani 1 1 d . . . H17C H 1.3059 0.8689 0.0792 0.052 Uiso 1 1 calc R . . C18C C 1.3084(4) 0.84860(10) 0.12343(9) 0.0587(12) Uani 1 1 d . . . H18G H 1.3788 0.8609 0.1326 0.088 Uiso 1 1 calc R . . H18H H 1.3098 0.8265 0.1326 0.088 Uiso 1 1 calc R . . H18I H 1.2350 0.8600 0.1280 0.088 Uiso 1 1 calc R . . C19C C 1.2034(3) 0.82773(11) 0.07254(10) 0.0575(12) Uani 1 1 d . . . H19G H 1.2071 0.8268 0.0496 0.086 Uiso 1 1 calc R . . H19H H 1.1298 0.8391 0.0770 0.086 Uiso 1 1 calc R . . H19I H 1.2033 0.8054 0.0811 0.086 Uiso 1 1 calc R . . C21C C 1.6088(3) 0.72671(7) 0.05187(7) 0.0213(7) Uani 1 1 d . . . C22C C 1.6978(3) 0.72267(7) 0.03129(7) 0.0244(8) Uani 1 1 d . . . C23C C 1.6664(3) 0.71936(8) -0.00069(8) 0.0283(8) Uani 1 1 d . . . H23C H 1.7267 0.7154 -0.0144 0.034 Uiso 1 1 calc R . . C24C C 1.5471(3) 0.72183(8) -0.01302(8) 0.0320(9) Uani 1 1 d . . . H24C H 1.5269 0.7196 -0.0352 0.038 Uiso 1 1 calc R . . C25C C 1.4565(3) 0.72756(8) 0.00626(8) 0.0296(8) Uani 1 1 d . . . C26C C 1.4905(3) 0.72944(8) 0.03857(7) 0.0269(8) Uani 1 1 d . . . H26C H 1.4297 0.7328 0.0523 0.032 Uiso 1 1 calc R . . C27C C 1.3273(3) 0.73290(10) -0.00746(9) 0.0425(10) Uani 1 1 d . . . H27C H 1.3253 0.7326 -0.0310 0.051 Uiso 1 1 calc R . . C28C C 1.2807(3) 0.76649(10) 0.00207(10) 0.0511(11) Uani 1 1 d . . . H28G H 1.3337 0.7838 -0.0045 0.077 Uiso 1 1 calc R . . H28H H 1.2794 0.7673 0.0251 0.077 Uiso 1 1 calc R . . H28I H 1.1991 0.7699 -0.0083 0.077 Uiso 1 1 calc R . . C29C C 1.2440(3) 0.70568(10) 0.00207(10) 0.0526(11) Uani 1 1 d . . . H29G H 1.2736 0.6844 -0.0045 0.079 Uiso 1 1 calc R . . H29H H 1.1626 0.7094 -0.0083 0.079 Uiso 1 1 calc R . . H29I H 1.2423 0.7059 0.0251 0.079 Uiso 1 1 calc R . . C31C C 1.6930(3) 0.66873(8) 0.08660(7) 0.0211(7) Uani 1 1 d . . . C32C C 1.5946(3) 0.65127(7) 0.07223(7) 0.0200(7) Uani 1 1 d . . . C33C C 1.6124(3) 0.62328(8) 0.05514(7) 0.0246(8) Uani 1 1 d . . . H33C H 1.5456 0.6116 0.0450 0.030 Uiso 1 1 calc R . . C34C C 1.7297(3) 0.61214(8) 0.05276(7) 0.0246(8) Uani 1 1 d . . . H34C H 1.7415 0.5929 0.0408 0.029 Uiso 1 1 calc R . . C35C C 1.8288(3) 0.62851(8) 0.06741(7) 0.0229(8) Uani 1 1 d . . . C36C C 1.8072(3) 0.65698(8) 0.08422(7) 0.0224(8) Uani 1 1 d . . . H36C H 1.8737 0.6687 0.0944 0.027 Uiso 1 1 calc R . . C37C C 1.9555(3) 0.61590(8) 0.06600(8) 0.0264(8) Uani 1 1 d . . . H37C H 1.9508 0.5973 0.0506 0.032 Uiso 1 1 calc R . . C38C C 2.0372(3) 0.64200(8) 0.05371(9) 0.0369(9) Uani 1 1 d . . . H38G H 2.0014 0.6500 0.0331 0.055 Uiso 1 1 calc R . . H38H H 2.1162 0.6324 0.0515 0.055 Uiso 1 1 calc R . . H38I H 2.0463 0.6603 0.0687 0.055 Uiso 1 1 calc R . . C39C C 2.0077(3) 0.60232(9) 0.09796(8) 0.0414(10) Uani 1 1 d . . . H39G H 1.9536 0.5855 0.1050 0.062 Uiso 1 1 calc R . . H39H H 2.0165 0.6202 0.1135 0.062 Uiso 1 1 calc R . . H39I H 2.0866 0.5925 0.0959 0.062 Uiso 1 1 calc R . . C41C C 1.7402(3) 0.67118(7) 0.15516(7) 0.0208(7) Uani 1 1 d . . . C42C C 1.6663(3) 0.64369(8) 0.15754(7) 0.0232(8) Uani 1 1 d . . . C43C C 1.7088(3) 0.61683(8) 0.17522(7) 0.0272(8) Uani 1 1 d . . . H43C H 1.6586 0.5983 0.1771 0.033 Uiso 1 1 calc R . . C44C C 1.8251(3) 0.61714(9) 0.19014(7) 0.0309(9) Uani 1 1 d . . . H44C H 1.8529 0.5986 0.2023 0.037 Uiso 1 1 calc R . . C45C C 1.9017(3) 0.64329(8) 0.18802(7) 0.0270(8) Uani 1 1 d . . . C46C C 1.8562(3) 0.67006(8) 0.17019(7) 0.0246(8) Uani 1 1 d . . . H46C H 1.9072 0.6884 0.1682 0.030 Uiso 1 1 calc R . . C47C C 2.0282(3) 0.64306(9) 0.20478(8) 0.0349(9) Uani 1 1 d . . . H47C H 2.0357 0.6232 0.2187 0.042 Uiso 1 1 calc R . . C48C C 2.1230(3) 0.64038(10) 0.18179(9) 0.0460(10) Uani 1 1 d . . . H48G H 2.1070 0.6209 0.1684 0.069 Uiso 1 1 calc R . . H48H H 2.2026 0.6384 0.1937 0.069 Uiso 1 1 calc R . . H48I H 2.1205 0.6601 0.1685 0.069 Uiso 1 1 calc R . . C49C C 2.0521(4) 0.67291(11) 0.22599(10) 0.0661(14) Uani 1 1 d . . . H49G H 1.9907 0.6743 0.2408 0.099 Uiso 1 1 calc R . . H49H H 2.0494 0.6928 0.2130 0.099 Uiso 1 1 calc R . . H49I H 2.1316 0.6709 0.2379 0.099 Uiso 1 1 calc R . . C51C C 1.7168(3) 0.73346(8) 0.18804(7) 0.0249(8) Uani 1 1 d . . . C52C C 1.6458(3) 0.71846(8) 0.20922(8) 0.0304(8) Uani 1 1 d . . . C53C C 1.6759(3) 0.72138(9) 0.24148(8) 0.0384(9) Uani 1 1 d . . . H53C H 1.6295 0.7103 0.2557 0.046 Uiso 1 1 calc R . . C54C C 1.7726(3) 0.74028(9) 0.25326(8) 0.0383(9) Uani 1 1 d . . . H54C H 1.7916 0.7422 0.2755 0.046 Uiso 1 1 calc R . . C55C C 1.8426(3) 0.75650(9) 0.23315(8) 0.0342(9) Uani 1 1 d . . . C56C C 1.8138(3) 0.75212(8) 0.20075(8) 0.0284(8) Uani 1 1 d . . . H56C H 1.8629 0.7624 0.1867 0.034 Uiso 1 1 calc R . . C57C C 1.9454(3) 0.77878(10) 0.24536(9) 0.0447(10) Uani 1 1 d . . . H57C H 1.9501 0.7790 0.2690 0.054 Uiso 1 1 calc R . . C58C C 2.0631(3) 0.76609(11) 0.23614(11) 0.0613(12) Uani 1 1 d . . . H58G H 2.0763 0.7437 0.2442 0.092 Uiso 1 1 calc R . . H58H H 2.1285 0.7803 0.2452 0.092 Uiso 1 1 calc R . . H58I H 2.0612 0.7660 0.2130 0.092 Uiso 1 1 calc R . . C59C C 1.9258(4) 0.81388(10) 0.23370(12) 0.0698(15) Uani 1 1 d . . . H59G H 1.8500 0.8222 0.2402 0.105 Uiso 1 1 calc R . . H59H H 1.9224 0.8143 0.2106 0.105 Uiso 1 1 calc R . . H59I H 1.9924 0.8277 0.2428 0.105 Uiso 1 1 calc R . . C61C C 1.6461(3) 0.79189(9) 0.15240(8) 0.0363(9) Uani 1 1 d . . . C62C C 1.5659(4) 0.79783(11) 0.17396(9) 0.0472(11) Uani 1 1 d . . . C63C C 1.5623(5) 0.82915(14) 0.18888(10) 0.0742(16) Uani 1 1 d . . . H63C H 1.5090 0.8335 0.2044 0.089 Uiso 1 1 calc R . . C64C C 1.6408(6) 0.85300(12) 0.17964(14) 0.0840(19) Uani 1 1 d . . . H64C H 1.6381 0.8741 0.1891 0.101 Uiso 1 1 calc R . . C65C C 1.7207(6) 0.84831(12) 0.15819(12) 0.0784(17) Uani 1 1 d . . . C66C C 1.7215(4) 0.81740(9) 0.14512(9) 0.0527(12) Uani 1 1 d . . . H66C H 1.7770 0.8132 0.1302 0.063 Uiso 1 1 calc R . . C67C C 1.8029(7) 0.87619(11) 0.14837(13) 0.099(2) Uani 1 1 d . . . H67C H 1.8068 0.8937 0.1649 0.119 Uiso 1 1 calc R . . C68C C 1.7435(7) 0.89052(13) 0.11707(13) 0.146(3) Uani 1 1 d . . . H68G H 1.7935 0.9083 0.1101 0.219 Uiso 1 1 calc R . . H68H H 1.6638 0.8991 0.1203 0.219 Uiso 1 1 calc R . . H68I H 1.7354 0.8733 0.1009 0.219 Uiso 1 1 calc R . . C69C C 1.9324(7) 0.86480(17) 0.14433(18) 0.144(3) Uani 1 1 d . . . H69G H 1.9798 0.8836 0.1382 0.216 Uiso 1 1 calc R . . H69H H 1.9300 0.8479 0.1278 0.216 Uiso 1 1 calc R . . H69I H 1.9695 0.8557 0.1644 0.216 Uiso 1 1 calc R . . C71C C 1.8263(3) 0.80748(9) 0.03732(9) 0.0440(10) Uani 1 1 d . . . H71E H 1.8498 0.8294 0.0460 0.053 Uiso 1 1 calc R . . H71F H 1.7783 0.8107 0.0166 0.053 Uiso 1 1 calc R . . C72C C 1.9371(3) 0.78793(9) 0.03275(9) 0.0456(10) Uani 1 1 d . . . H72E H 1.9727 0.7802 0.0537 0.055 Uiso 1 1 calc R . . H72F H 1.9962 0.8028 0.0244 0.055 Uiso 1 1 calc R . . C73C C 1.9192(3) 0.75809(9) 0.01060(8) 0.0387(9) Uani 1 1 d . . . H73E H 1.8446 0.7615 -0.0037 0.046 Uiso 1 1 calc R . . H73F H 1.9868 0.7574 -0.0027 0.046 Uiso 1 1 calc R . . C74C C 1.9110(3) 0.72494(9) 0.02659(8) 0.0342(9) Uani 1 1 d . . . H74E H 1.9017 0.7077 0.0101 0.041 Uiso 1 1 calc R . . H74F H 1.9876 0.7207 0.0399 0.041 Uiso 1 1 calc R . . C81C C 1.3791(3) 0.64484(8) 0.06803(8) 0.0306(9) Uani 1 1 d . . . H81E H 1.3803 0.6372 0.0459 0.037 Uiso 1 1 calc R . . H81F H 1.3072 0.6589 0.0688 0.037 Uiso 1 1 calc R . . C82C C 1.3675(3) 0.61538(8) 0.08897(8) 0.0323(9) Uani 1 1 d . . . H82E H 1.4383 0.6011 0.0875 0.039 Uiso 1 1 calc R . . H82F H 1.2956 0.6028 0.0805 0.039 Uiso 1 1 calc R . . C83C C 1.3574(3) 0.62243(8) 0.12410(8) 0.0340(9) Uani 1 1 d . . . H83E H 1.3270 0.6451 0.1260 0.041 Uiso 1 1 calc R . . H83F H 1.2968 0.6074 0.1315 0.041 Uiso 1 1 calc R . . C84C C 1.4722(3) 0.61893(8) 0.14575(8) 0.0340(9) Uani 1 1 d . . . H84E H 1.4533 0.6183 0.1680 0.041 Uiso 1 1 calc R . . H84F H 1.5117 0.5980 0.1412 0.041 Uiso 1 1 calc R . . C91C C 1.4560(4) 0.69231(11) 0.21451(9) 0.0583(13) Uani 1 1 d . . . H91E H 1.4930 0.6795 0.2328 0.070 Uiso 1 1 calc R . . H91F H 1.3981 0.6778 0.2020 0.070 Uiso 1 1 calc R . . C92C C 1.3873(4) 0.72105(13) 0.22692(11) 0.0726(15) Uani 1 1 d . . . H92E H 1.4427 0.7329 0.2427 0.087 Uiso 1 1 calc R . . H92F H 1.3219 0.7119 0.2383 0.087 Uiso 1 1 calc R . . C93C C 1.3301(4) 0.74692(17) 0.20233(12) 0.093(2) Uani 1 1 d . . . H93E H 1.3182 0.7361 0.1814 0.111 Uiso 1 1 calc R . . H93F H 1.2496 0.7527 0.2083 0.111 Uiso 1 1 calc R . . C94C C 1.3978(5) 0.77813(15) 0.19870(11) 0.0840(17) Uani 1 1 d . . . H94E H 1.3427 0.7952 0.1890 0.101 Uiso 1 1 calc R . . H94F H 1.4326 0.7861 0.2197 0.101 Uiso 1 1 calc R . . N1S N 1.4259(3) 0.38660(10) 0.17847(10) 0.0743(12) Uani 1 1 d D . . C1S C 1.3536(4) 0.39293(10) 0.15796(10) 0.0484(11) Uani 1 1 d D . . C2S C 1.2648(3) 0.40157(10) 0.13268(9) 0.0458(10) Uani 1 1 d D . . H2S1 H 1.2102 0.4180 0.1401 0.069 Uiso 1 1 calc R . . H2S2 H 1.2191 0.3820 0.1255 0.069 Uiso 1 1 calc R . . H2S3 H 1.3043 0.4107 0.1151 0.069 Uiso 1 1 calc R . . N2S N 0.5002(4) 0.43476(11) 0.10587(9) 0.0783(13) Uani 1 1 d . . . C3S C 0.5808(4) 0.43798(10) 0.12494(10) 0.0485(11) Uani 1 1 d . . . C4S C 0.6832(4) 0.44244(12) 0.14822(10) 0.0397(10) Uani 1 1 d . . . H4SA H 0.702(3) 0.4227(11) 0.1593(9) 0.064(13) Uiso 1 1 d . . . H4SB H 0.668(4) 0.4594(11) 0.1659(11) 0.086(16) Uiso 1 1 d . . . H4SC H 0.749(4) 0.4516(11) 0.1380(10) 0.082(15) Uiso 1 1 d . . . N3S N 0.9561(4) 0.55714(13) 0.42240(11) 0.0893(16) Uani 0.939(3) 1 d PD A 1 C5S C 1.0136(4) 0.56347(12) 0.40277(11) 0.0488(12) Uani 0.939(3) 1 d PD A 1 C6S C 1.0856(3) 0.57221(11) 0.37798(9) 0.0529(11) Uani 0.939(3) 1 d PD A 1 H6S1 H 1.0393 0.5866 0.3628 0.079 Uiso 0.939(3) 1 calc PR A 1 H6S2 H 1.1086 0.5523 0.3672 0.079 Uiso 0.939(3) 1 calc PR A 1 H6S3 H 1.1581 0.5837 0.3871 0.079 Uiso 0.939(3) 1 calc PR A 1 N4S N 1.8165(4) 0.59810(11) 0.34906(10) 0.0749(13) Uani 0.939(3) 1 d PD A 1 C7S C 1.7563(4) 0.60450(12) 0.36882(11) 0.0534(13) Uani 0.939(3) 1 d PD A 1 C8S C 1.6784(3) 0.61251(9) 0.39210(8) 0.0323(10) Uani 0.939(3) 1 d PD A 1 H8S1 H 1.6016 0.6205 0.3817 0.048 Uiso 0.939(3) 1 calc PR A 1 H8S2 H 1.7154 0.6297 0.4060 0.048 Uiso 0.939(3) 1 calc PR A 1 H8S3 H 1.6645 0.5929 0.4046 0.048 Uiso 0.939(3) 1 calc PR A 1 Cl1 Cl 1.048(2) 0.5382(6) 0.3957(5) 0.075(8) Uiso 0.061(3) 1 d P A 2 Cl2 Cl 0.949(2) 0.6011(5) 0.3752(5) 0.080(8) Uiso 0.061(3) 1 d P A 2 C13S C 1.0856(3) 0.57221(11) 0.37798(9) 0.0529(11) Uani 0.061(3) 1 d P A 2 H13D H 1.1080 0.5672 0.3566 0.063 Uiso 0.061(3) 1 calc PR A 2 H13E H 1.1553 0.5827 0.3903 0.063 Uiso 0.061(3) 1 calc PR A 2 N5S N 1.1021(7) 0.7828(2) 0.15269(18) 0.150(3) Uiso 0.821(3) 1 d PD B 1 C9S C 1.0357(7) 0.7682(2) 0.13478(17) 0.088(2) Uiso 0.821(3) 1 d PD B 1 C10S C 0.9553(4) 0.74896(10) 0.11544(10) 0.0543(11) Uiso 0.821(3) 1 d PD B 1 H10A H 1.0000 0.7348 0.1021 0.081 Uiso 0.821(3) 1 calc PR B 1 H10B H 0.9010 0.7632 0.1020 0.081 Uiso 0.821(3) 1 calc PR B 1 H10C H 0.9083 0.7353 0.1286 0.081 Uiso 0.821(3) 1 calc PR B 1 N6S N 1.1982(5) 0.72771(16) 0.08294(13) 0.105(2) Uani 0.821(3) 1 d PD B 1 C11S C 1.2766(5) 0.72211(14) 0.10243(13) 0.0647(17) Uani 0.821(3) 1 d PD B 1 C12S C 1.3762(3) 0.71449(10) 0.12481(9) 0.0257(10) Uani 0.821(3) 1 d PD B 1 H12A H 1.4383 0.7034 0.1141 0.039 Uiso 0.821(3) 1 calc PR B 1 H12B H 1.3499 0.7001 0.1412 0.039 Uiso 0.821(3) 1 calc PR B 1 H12C H 1.4092 0.7348 0.1346 0.039 Uiso 0.821(3) 1 calc PR B 1 Cl3 Cl 1.0863(6) 0.72000(17) 0.11302(16) 0.071(3) Uiso 0.179(3) 1 d P B 2 Cl4 Cl 1.0027(6) 0.7863(2) 0.13077(16) 0.066(2) Uiso 0.179(3) 1 d P B 2 C14S C 0.9553(4) 0.74896(10) 0.11544(10) 0.0543(11) Uiso 0.179(3) 1 d P B 2 H14D H 0.9129 0.7522 0.0940 0.065 Uiso 0.179(3) 1 calc PR B 2 H14E H 0.8979 0.7391 0.1290 0.065 Uiso 0.179(3) 1 calc PR B 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 O1A 0.0184(12) 0.0360(14) 0.0302(13) -0.0003(11) 0.0042(10) 0.0016(10) O2A 0.0344(14) 0.0260(13) 0.0304(13) -0.0034(11) 0.0100(11) 0.0020(11) O3A 0.0321(13) 0.0296(14) 0.0347(14) 0.0037(11) 0.0138(11) 0.0043(11) O4A 0.0301(13) 0.0307(14) 0.0321(13) -0.0034(11) 0.0077(11) 0.0085(11) O5A 0.0239(13) 0.0204(13) 0.0418(14) -0.0040(11) 0.0038(11) 0.0043(10) O6A 0.0194(12) 0.0246(13) 0.0361(14) 0.0050(11) 0.0045(10) 0.0025(10) C1A 0.0153(17) 0.0209(19) 0.0239(18) 0.0022(15) 0.0039(14) 0.0045(14) C2A 0.0155(17) 0.0177(18) 0.0253(19) -0.0010(15) 0.0032(14) 0.0009(14) C3A 0.0176(17) 0.0208(19) 0.0243(19) 0.0042(15) 0.0070(14) 0.0008(14) C4A 0.0171(17) 0.0170(19) 0.0278(19) 0.0003(15) 0.0041(14) 0.0003(14) C5A 0.0163(17) 0.0191(19) 0.0284(19) -0.0002(15) 0.0053(14) 0.0024(14) C6A 0.0155(16) 0.0182(19) 0.0227(18) 0.0010(15) 0.0082(14) 0.0031(14) C11A 0.0269(19) 0.0134(18) 0.0232(18) -0.0007(14) 0.0016(15) 0.0000(14) C12A 0.0263(19) 0.021(2) 0.026(2) 0.0020(15) 0.0069(16) 0.0022(15) C13A 0.031(2) 0.033(2) 0.027(2) 0.0029(17) 0.0084(16) 0.0066(17) C14A 0.035(2) 0.037(2) 0.0193(18) 0.0029(16) -0.0007(16) 0.0091(17) C15A 0.0261(19) 0.028(2) 0.031(2) 0.0010(16) -0.0020(16) 0.0069(16) C16A 0.0229(19) 0.0195(19) 0.0277(19) -0.0003(15) 0.0062(15) 0.0041(15) C17A 0.031(2) 0.050(3) 0.033(2) -0.0154(19) -0.0020(17) 0.0079(19) C18A 0.031(2) 0.058(3) 0.058(3) 0.003(2) -0.0038(19) 0.013(2) C19A 0.034(2) 0.055(3) 0.092(4) -0.016(3) -0.005(2) -0.007(2) C21A 0.0265(19) 0.0208(19) 0.0211(18) 0.0037(15) 0.0029(15) 0.0005(16) C22A 0.028(2) 0.026(2) 0.0231(19) 0.0028(16) 0.0005(15) -0.0013(16) C23A 0.045(2) 0.026(2) 0.030(2) -0.0037(17) 0.0042(17) 0.0017(18) C24A 0.051(2) 0.022(2) 0.032(2) -0.0015(17) -0.0065(19) -0.0095(19) C25A 0.037(2) 0.026(2) 0.029(2) 0.0046(17) -0.0034(17) -0.0072(18) C26A 0.033(2) 0.026(2) 0.0256(19) 0.0028(16) 0.0006(16) -0.0009(16) C27A 0.038(2) 0.035(2) 0.050(3) 0.0046(19) 0.0009(19) -0.0170(18) C28A 0.036(2) 0.071(3) 0.068(3) 0.009(2) 0.004(2) -0.013(2) C29A 0.052(3) 0.061(3) 0.051(3) 0.010(2) 0.010(2) -0.020(2) C31A 0.0247(18) 0.0203(19) 0.0223(18) -0.0026(15) 0.0004(15) -0.0041(15) C32A 0.033(2) 0.017(2) 0.0269(19) 0.0004(16) 0.0057(16) 0.0019(16) C33A 0.038(2) 0.032(2) 0.030(2) 0.0049(18) 0.0124(17) -0.0026(18) C34A 0.044(2) 0.025(2) 0.033(2) 0.0075(17) 0.0040(18) 0.0011(18) C35A 0.038(2) 0.020(2) 0.029(2) 0.0029(16) 0.0013(17) 0.0021(16) C36A 0.0277(19) 0.022(2) 0.0271(19) -0.0002(16) 0.0052(15) -0.0012(16) C37A 0.043(2) 0.023(2) 0.043(2) 0.0088(18) 0.0057(18) 0.0095(17) C38A 0.053(3) 0.036(2) 0.048(3) -0.006(2) 0.006(2) 0.010(2) C39A 0.049(3) 0.053(3) 0.062(3) -0.010(2) -0.014(2) 0.021(2) C41A 0.0247(18) 0.0184(19) 0.0210(18) -0.0008(15) 0.0032(15) -0.0042(15) C42A 0.0267(19) 0.023(2) 0.032(2) 0.0013(16) 0.0003(16) 0.0004(16) C43A 0.039(2) 0.030(2) 0.027(2) -0.0089(17) 0.0079(17) 0.0052(18) C44A 0.041(2) 0.031(2) 0.028(2) -0.0021(17) -0.0016(17) -0.0023(18) C45A 0.0308(19) 0.0220(19) 0.0241(19) -0.0019(16) -0.0001(16) -0.0012(16) C46A 0.0279(19) 0.0200(19) 0.028(2) -0.0020(15) 0.0049(16) -0.0041(15) C47A 0.034(2) 0.037(2) 0.028(2) 0.0020(17) 0.0006(16) 0.0004(17) C48A 0.041(2) 0.040(2) 0.046(2) -0.0053(19) 0.0004(19) 0.0001(19) C49A 0.039(2) 0.034(2) 0.053(3) 0.007(2) 0.0039(19) -0.0011(18) C51A 0.0246(19) 0.0134(18) 0.0277(19) -0.0012(15) 0.0074(15) -0.0035(15) C52A 0.0236(19) 0.024(2) 0.0261(19) -0.0005(16) 0.0047(15) -0.0035(16) C53A 0.039(2) 0.017(2) 0.034(2) -0.0028(16) 0.0104(17) 0.0036(16) C54A 0.032(2) 0.022(2) 0.035(2) -0.0059(16) 0.0059(17) -0.0061(17) C55A 0.0260(19) 0.027(2) 0.0281(19) -0.0025(16) 0.0056(15) -0.0050(17) C56A 0.0268(19) 0.0201(19) 0.0251(18) 0.0032(15) 0.0076(15) 0.0007(15) C57A 0.029(2) 0.028(2) 0.038(2) -0.0037(17) 0.0000(17) -0.0038(16) C58A 0.036(2) 0.051(3) 0.056(3) 0.003(2) -0.013(2) -0.007(2) C59A 0.034(2) 0.093(4) 0.057(3) 0.014(3) 0.003(2) -0.018(2) C61A 0.0269(19) 0.0164(18) 0.0194(17) -0.0002(14) 0.0045(15) -0.0002(15) C62A 0.0215(19) 0.026(2) 0.0282(19) -0.0012(17) 0.0084(15) -0.0011(15) C63A 0.030(2) 0.027(2) 0.031(2) 0.0070(17) 0.0021(16) 0.0065(16) C64A 0.031(2) 0.023(2) 0.038(2) 0.0075(17) 0.0122(17) 0.0038(16) C65A 0.0275(19) 0.0186(19) 0.037(2) 0.0033(17) 0.0102(16) 0.0000(15) C66A 0.0198(18) 0.0202(19) 0.0305(19) 0.0034(16) 0.0066(15) 0.0029(15) C67A 0.029(2) 0.024(2) 0.054(2) 0.0097(18) 0.0169(18) -0.0021(16) C68A 0.032(2) 0.049(3) 0.071(3) 0.010(2) 0.004(2) -0.0136(19) C69A 0.043(3) 0.065(3) 0.086(3) 0.000(3) 0.036(2) -0.004(2) C71A 0.026(2) 0.046(2) 0.031(2) 0.0053(18) 0.0110(16) 0.0032(17) C72A 0.031(2) 0.047(3) 0.027(2) -0.0046(18) 0.0092(16) 0.0067(18) C73A 0.037(2) 0.041(2) 0.035(2) -0.0062(19) 0.0076(17) 0.0101(18) C74A 0.048(2) 0.030(2) 0.034(2) -0.0076(18) 0.0073(18) 0.0124(19) C81A 0.034(2) 0.042(2) 0.041(2) 0.0084(19) 0.0164(18) 0.0029(18) C82A 0.032(2) 0.044(2) 0.045(2) 0.002(2) 0.0150(18) 0.0050(19) C83A 0.037(2) 0.052(3) 0.042(2) 0.000(2) 0.0154(19) 0.009(2) C84A 0.036(2) 0.041(2) 0.041(2) -0.0101(19) 0.0067(18) 0.0115(18) C91A 0.032(2) 0.021(2) 0.047(2) 0.0000(17) 0.0098(17) 0.0060(17) C92A 0.0239(19) 0.023(2) 0.047(2) 0.0018(17) 0.0080(17) 0.0052(15) C93A 0.0206(18) 0.025(2) 0.050(2) 0.0078(18) 0.0069(16) 0.0041(15) C94A 0.0212(19) 0.028(2) 0.042(2) 0.0051(17) 0.0035(16) 0.0048(16) O1B 0.0258(13) 0.0266(14) 0.0407(14) -0.0065(11) -0.0004(11) -0.0016(11) O2B 0.0194(12) 0.0308(14) 0.0300(13) -0.0043(11) 0.0046(10) -0.0018(10) O3B 0.0175(12) 0.0235(13) 0.0349(13) 0.0030(10) 0.0035(10) -0.0007(10) O4B 0.0253(13) 0.0250(14) 0.0363(14) -0.0047(11) 0.0050(11) -0.0042(11) O5B 0.0279(13) 0.0417(15) 0.0287(13) 0.0018(11) 0.0013(11) -0.0078(11) O6B 0.0298(13) 0.0417(16) 0.0333(14) 0.0100(12) -0.0019(11) 0.0030(12) C1B 0.0153(17) 0.0186(19) 0.0288(19) -0.0019(16) 0.0046(14) -0.0006(14) C2B 0.0137(16) 0.0201(19) 0.0293(19) 0.0012(16) 0.0006(14) -0.0029(14) C3B 0.0133(16) 0.0186(19) 0.0277(19) 0.0002(15) 0.0020(14) -0.0006(14) C4B 0.0164(17) 0.0191(19) 0.0268(19) -0.0046(16) 0.0028(14) -0.0006(14) C5B 0.0146(17) 0.028(2) 0.0240(18) 0.0011(16) 0.0037(14) -0.0027(15) C6B 0.0153(17) 0.022(2) 0.0272(19) -0.0010(16) 0.0025(14) 0.0007(14) C11B 0.029(2) 0.022(2) 0.0273(19) 0.0059(16) 0.0119(16) -0.0006(16) C12B 0.031(2) 0.022(2) 0.029(2) 0.0006(16) 0.0082(16) -0.0011(16) C13B 0.039(2) 0.027(2) 0.040(2) -0.0072(18) 0.0047(18) 0.0023(18) C14B 0.042(2) 0.026(2) 0.049(2) -0.0048(19) 0.013(2) 0.0110(18) C15B 0.033(2) 0.026(2) 0.037(2) 0.0026(18) 0.0129(17) 0.0037(17) C16B 0.027(2) 0.025(2) 0.032(2) 0.0008(16) 0.0059(16) -0.0030(16) C17B 0.033(2) 0.035(2) 0.050(2) -0.0009(19) 0.0096(19) 0.0101(18) C18B 0.048(3) 0.054(3) 0.065(3) 0.002(2) -0.002(2) 0.019(2) C19B 0.037(3) 0.075(3) 0.104(4) 0.025(3) 0.014(3) 0.012(2) C21B 0.0237(18) 0.0116(17) 0.0251(18) 0.0018(14) 0.0048(15) 0.0000(14) C22B 0.0209(18) 0.0174(18) 0.0258(19) -0.0036(15) 0.0073(15) -0.0013(14) C23B 0.0226(19) 0.031(2) 0.028(2) -0.0031(16) -0.0020(15) 0.0010(16) C24B 0.032(2) 0.028(2) 0.0236(19) -0.0008(16) 0.0038(16) -0.0024(16) C25B 0.0288(19) 0.0212(19) 0.0262(19) -0.0028(15) 0.0083(16) -0.0055(15) C26B 0.0232(18) 0.0173(19) 0.028(2) -0.0012(15) 0.0001(15) -0.0005(14) C27B 0.0276(19) 0.039(2) 0.029(2) -0.0058(17) 0.0084(16) -0.0008(17) C28B 0.035(2) 0.050(3) 0.066(3) -0.006(2) 0.017(2) 0.005(2) C29B 0.035(2) 0.046(3) 0.052(3) -0.010(2) 0.0194(19) -0.0076(19) C31B 0.0209(18) 0.0186(19) 0.0208(17) -0.0033(15) 0.0012(14) -0.0006(15) C32B 0.0192(18) 0.0215(19) 0.0268(19) -0.0041(16) 0.0017(15) 0.0014(15) C33B 0.0218(19) 0.028(2) 0.029(2) 0.0026(17) 0.0041(15) -0.0020(16) C34B 0.027(2) 0.0212(19) 0.0293(19) 0.0047(16) 0.0032(15) -0.0005(16) C35B 0.0204(18) 0.0229(19) 0.0281(19) -0.0002(16) 0.0041(15) 0.0021(15) C36B 0.0216(18) 0.0199(19) 0.0249(18) -0.0019(15) 0.0050(14) -0.0049(15) C37B 0.0227(19) 0.029(2) 0.041(2) 0.0074(17) 0.0042(16) 0.0013(16) C38B 0.036(2) 0.046(3) 0.076(3) -0.016(2) 0.010(2) 0.014(2) C39B 0.023(2) 0.040(2) 0.072(3) 0.002(2) 0.0009(19) 0.0022(18) C41B 0.0218(18) 0.026(2) 0.0191(18) 0.0002(15) -0.0026(14) 0.0012(15) C42B 0.0264(19) 0.026(2) 0.0206(18) -0.0021(16) 0.0018(15) 0.0050(16) C43B 0.034(2) 0.030(2) 0.033(2) -0.0080(17) 0.0021(17) 0.0026(17) C44B 0.035(2) 0.033(2) 0.034(2) -0.0129(18) -0.0035(17) 0.0108(18) C45B 0.029(2) 0.037(2) 0.0255(19) -0.0049(17) -0.0005(16) 0.0081(18) C46B 0.0271(19) 0.032(2) 0.0254(19) 0.0000(17) -0.0002(15) 0.0016(16) C47B 0.033(2) 0.048(3) 0.028(2) -0.0087(18) 0.0022(17) 0.0107(19) C48B 0.038(2) 0.068(3) 0.049(3) -0.009(2) 0.018(2) -0.001(2) C49B 0.033(2) 0.095(4) 0.045(3) -0.004(2) 0.0032(19) 0.023(2) C51B 0.0246(19) 0.024(2) 0.0291(19) 0.0042(16) 0.0078(16) 0.0025(16) C52B 0.029(2) 0.027(2) 0.032(2) 0.0030(17) 0.0054(16) 0.0008(17) C53B 0.041(2) 0.036(2) 0.027(2) 0.0004(17) 0.0044(17) -0.0035(18) C54B 0.060(3) 0.046(3) 0.027(2) 0.0012(19) 0.015(2) 0.002(2) C55B 0.049(2) 0.042(2) 0.043(2) 0.000(2) 0.024(2) -0.008(2) C56B 0.037(2) 0.033(2) 0.035(2) -0.0033(18) 0.0132(17) -0.0035(18) C57B 0.081(3) 0.067(3) 0.073(3) -0.016(3) 0.050(3) -0.024(3) C58B 0.054(3) 0.061(3) 0.060(3) 0.013(2) 0.013(2) -0.021(2) C59B 0.069(3) 0.082(4) 0.111(4) 0.001(3) 0.045(3) -0.013(3) C61B 0.031(2) 0.022(2) 0.028(2) 0.0066(16) 0.0115(16) 0.0062(16) C62B 0.036(2) 0.031(2) 0.032(2) 0.0093(18) 0.0132(18) 0.0054(18) C63B 0.044(2) 0.044(3) 0.046(2) 0.023(2) 0.0100(19) 0.013(2) C64B 0.058(3) 0.038(3) 0.061(3) 0.026(2) 0.026(2) 0.012(2) C65B 0.052(3) 0.029(2) 0.051(3) 0.014(2) 0.025(2) 0.006(2) C66B 0.038(2) 0.032(2) 0.039(2) 0.0014(18) 0.0189(18) 0.0017(18) C67B 0.075(3) 0.026(2) 0.076(3) 0.008(2) 0.035(3) -0.016(2) C68B 0.271(10) 0.100(5) 0.156(6) -0.093(5) 0.148(7) -0.127(6) C69B 0.071(4) 0.071(4) 0.189(7) -0.035(4) 0.035(4) -0.031(3) C71B 0.036(2) 0.032(2) 0.058(3) -0.014(2) -0.0035(19) -0.0054(18) C72B 0.030(2) 0.038(2) 0.055(3) -0.013(2) 0.0044(18) -0.0085(18) C73B 0.0248(19) 0.044(2) 0.038(2) -0.0056(19) 0.0010(16) -0.0043(17) C74B 0.0187(18) 0.042(2) 0.035(2) -0.0041(18) -0.0021(15) -0.0007(16) C81B 0.0201(18) 0.031(2) 0.040(2) 0.0008(17) 0.0059(16) -0.0010(16) C82B 0.0202(18) 0.028(2) 0.046(2) 0.0016(18) 0.0044(16) -0.0057(16) C83B 0.0249(19) 0.026(2) 0.051(2) -0.0053(18) -0.0033(17) -0.0066(16) C84B 0.031(2) 0.027(2) 0.040(2) -0.0032(17) -0.0031(17) -0.0058(17) C91B 0.036(2) 0.060(3) 0.038(2) -0.003(2) -0.0025(18) -0.011(2) C92B 0.031(2) 0.075(3) 0.043(2) 0.002(2) -0.0078(19) -0.001(2) C93B 0.030(2) 0.075(3) 0.051(3) 0.015(2) -0.0075(19) 0.001(2) C94B 0.031(2) 0.071(3) 0.046(2) 0.021(2) -0.0032(19) 0.009(2) O1C 0.0336(14) 0.0261(14) 0.0414(15) 0.0034(12) 0.0038(11) -0.0007(11) O2C 0.0244(13) 0.0320(14) 0.0315(13) 0.0026(11) 0.0057(11) -0.0003(11) O3C 0.0185(12) 0.0230(13) 0.0376(14) -0.0048(11) 0.0045(10) -0.0017(10) O4C 0.0231(13) 0.0254(13) 0.0339(13) -0.0001(11) 0.0042(10) -0.0039(10) O5C 0.0333(14) 0.0618(18) 0.0365(15) -0.0128(13) 0.0113(12) -0.0161(13) O6C 0.0414(16) 0.087(2) 0.0378(16) -0.0127(16) 0.0082(13) 0.0347(17) C1C 0.0244(18) 0.020(2) 0.031(2) -0.0042(16) 0.0029(15) 0.0037(15) C2C 0.0169(17) 0.023(2) 0.0236(18) 0.0003(16) 0.0023(14) -0.0033(14) C3C 0.0120(16) 0.0216(19) 0.0255(19) -0.0032(15) 0.0037(14) -0.0013(14) C4C 0.0147(17) 0.024(2) 0.0263(19) -0.0025(16) 0.0036(14) -0.0010(14) C5C 0.0165(17) 0.026(2) 0.0234(18) -0.0021(16) 0.0023(14) 0.0017(15) C6C 0.0266(19) 0.023(2) 0.0242(19) -0.0069(16) 0.0002(15) 0.0025(15) C11C 0.036(2) 0.019(2) 0.0254(19) -0.0052(16) -0.0047(16) 0.0034(16) C12C 0.033(2) 0.027(2) 0.029(2) -0.0046(17) -0.0063(16) 0.0006(17) C13C 0.046(2) 0.030(2) 0.034(2) 0.0055(18) -0.0006(18) 0.0006(19) C14C 0.048(2) 0.029(2) 0.039(2) 0.0044(18) -0.0056(19) 0.0069(19) C15C 0.036(2) 0.030(2) 0.039(2) -0.0022(18) -0.0084(18) 0.0091(18) C16C 0.035(2) 0.028(2) 0.027(2) -0.0052(17) -0.0017(16) 0.0020(17) C17C 0.044(2) 0.037(2) 0.048(3) -0.0006(19) -0.0047(19) 0.0142(19) C18C 0.069(3) 0.057(3) 0.048(3) -0.008(2) -0.001(2) 0.030(2) C19C 0.043(3) 0.065(3) 0.064(3) -0.008(2) 0.003(2) 0.012(2) C21C 0.0234(18) 0.0143(18) 0.0261(19) 0.0012(15) 0.0014(15) 0.0012(14) C22C 0.0259(19) 0.0181(19) 0.029(2) 0.0019(15) 0.0002(16) -0.0012(15) C23C 0.032(2) 0.026(2) 0.027(2) -0.0013(16) 0.0066(16) 0.0005(16) C24C 0.037(2) 0.038(2) 0.0207(19) -0.0042(17) -0.0028(17) -0.0005(18) C25C 0.0276(19) 0.032(2) 0.028(2) -0.0012(17) -0.0023(16) -0.0031(16) C26C 0.030(2) 0.025(2) 0.027(2) -0.0020(16) 0.0052(16) 0.0016(16) C27C 0.033(2) 0.062(3) 0.031(2) -0.003(2) -0.0032(17) 0.000(2) C28C 0.034(2) 0.058(3) 0.059(3) 0.014(2) -0.005(2) 0.012(2) C29C 0.030(2) 0.062(3) 0.063(3) -0.007(2) -0.010(2) -0.004(2) C31C 0.0208(18) 0.0224(19) 0.0201(17) 0.0020(15) 0.0027(14) 0.0003(15) C32C 0.0190(18) 0.0205(19) 0.0210(18) 0.0012(15) 0.0052(14) 0.0015(15) C33C 0.0240(19) 0.023(2) 0.0256(19) -0.0052(16) -0.0013(15) -0.0045(15) C34C 0.0251(19) 0.0229(19) 0.0261(19) -0.0031(15) 0.0043(15) 0.0014(15) C35C 0.0244(18) 0.0217(19) 0.0233(18) 0.0006(15) 0.0061(15) 0.0000(15) C36C 0.0201(18) 0.024(2) 0.0230(18) -0.0006(15) 0.0035(14) -0.0016(15) C37C 0.0215(18) 0.027(2) 0.031(2) -0.0035(16) 0.0069(15) -0.0009(15) C38C 0.0219(19) 0.036(2) 0.054(2) -0.0041(19) 0.0116(17) -0.0017(17) C39C 0.031(2) 0.052(3) 0.041(2) -0.001(2) 0.0025(17) 0.0126(19) C41C 0.0227(18) 0.0200(19) 0.0204(17) -0.0029(15) 0.0052(14) 0.0042(15) C42C 0.0242(19) 0.025(2) 0.0212(18) -0.0047(16) 0.0067(15) 0.0014(16) C43C 0.031(2) 0.022(2) 0.0287(19) -0.0002(16) 0.0057(16) 0.0015(16) C44C 0.043(2) 0.029(2) 0.0210(19) 0.0029(16) 0.0052(17) 0.0118(18) C45C 0.0277(19) 0.035(2) 0.0188(18) -0.0045(16) 0.0038(15) 0.0086(17) C46C 0.0247(19) 0.030(2) 0.0205(18) -0.0020(16) 0.0064(15) 0.0048(16) C47C 0.033(2) 0.037(2) 0.033(2) 0.0012(18) -0.0041(17) 0.0114(17) C48C 0.027(2) 0.060(3) 0.049(2) 0.000(2) -0.0015(18) 0.0108(19) C49C 0.058(3) 0.079(3) 0.055(3) -0.032(3) -0.024(2) 0.019(2) C51C 0.0228(18) 0.0221(19) 0.0294(19) -0.0026(16) 0.0009(15) 0.0094(15) C52C 0.0253(19) 0.036(2) 0.031(2) -0.0087(17) 0.0054(16) -0.0025(17) C53C 0.046(2) 0.042(2) 0.029(2) 0.0008(18) 0.0101(18) -0.0039(19) C54C 0.043(2) 0.048(3) 0.022(2) -0.0042(18) -0.0012(18) -0.003(2) C55C 0.034(2) 0.042(2) 0.025(2) -0.0089(18) -0.0037(17) -0.0001(18) C56C 0.0251(19) 0.031(2) 0.029(2) -0.0038(16) 0.0005(16) 0.0003(16) C57C 0.040(2) 0.061(3) 0.032(2) -0.013(2) -0.0003(18) -0.008(2) C58C 0.041(3) 0.066(3) 0.073(3) -0.018(3) -0.009(2) -0.005(2) C59C 0.044(3) 0.048(3) 0.117(4) -0.037(3) 0.009(3) -0.003(2) C61C 0.047(2) 0.029(2) 0.030(2) -0.0068(18) -0.0105(18) 0.0113(19) C62C 0.055(3) 0.045(3) 0.040(2) -0.004(2) -0.005(2) 0.021(2) C63C 0.107(4) 0.082(4) 0.029(2) -0.022(3) -0.017(3) 0.052(3) C64C 0.147(6) 0.031(3) 0.066(4) -0.010(3) -0.031(4) 0.029(3) C65C 0.147(5) 0.040(3) 0.041(3) -0.008(2) -0.024(3) 0.004(3) C66C 0.087(3) 0.023(2) 0.041(2) -0.006(2) -0.022(2) 0.004(2) C67C 0.197(7) 0.022(3) 0.069(4) 0.003(2) -0.030(4) -0.032(4) C68C 0.286(10) 0.055(4) 0.082(4) 0.018(3) -0.054(5) -0.033(5) C69C 0.177(8) 0.098(6) 0.151(7) 0.015(5) -0.005(6) -0.071(6) C71C 0.044(2) 0.040(2) 0.048(2) 0.015(2) 0.006(2) -0.006(2) C72C 0.038(2) 0.042(3) 0.057(3) 0.012(2) 0.009(2) -0.0057(19) C73C 0.033(2) 0.045(3) 0.038(2) 0.007(2) 0.0080(17) -0.0071(18) C74C 0.026(2) 0.038(2) 0.040(2) 0.0023(18) 0.0137(17) -0.0011(17) C81C 0.0174(18) 0.031(2) 0.042(2) -0.0071(18) -0.0014(16) -0.0010(16) C82C 0.0185(18) 0.029(2) 0.050(2) -0.0027(18) 0.0074(16) -0.0084(16) C83C 0.0229(19) 0.024(2) 0.056(3) 0.0031(18) 0.0078(17) -0.0078(16) C84C 0.030(2) 0.030(2) 0.044(2) 0.0046(18) 0.0115(17) -0.0045(17) C91C 0.045(3) 0.092(4) 0.042(2) -0.013(2) 0.021(2) -0.029(2) C92C 0.039(3) 0.128(5) 0.054(3) -0.004(3) 0.019(2) -0.004(3) C93C 0.028(3) 0.177(6) 0.075(4) -0.002(4) 0.019(3) 0.028(3) C94C 0.067(4) 0.133(5) 0.054(3) 0.004(3) 0.015(3) 0.051(4) N1S 0.059(3) 0.096(3) 0.067(3) 0.009(2) 0.003(2) 0.009(2) C1S 0.041(3) 0.064(3) 0.042(3) 0.000(2) 0.008(2) 0.006(2) C2S 0.035(2) 0.057(3) 0.045(2) -0.007(2) 0.0071(19) 0.002(2) N2S 0.058(3) 0.113(4) 0.063(3) 0.023(2) 0.001(2) -0.022(2) C3S 0.041(3) 0.057(3) 0.049(3) 0.010(2) 0.012(2) -0.006(2) C4S 0.035(2) 0.040(3) 0.045(3) 0.011(2) 0.006(2) 0.001(2) N3S 0.057(3) 0.147(5) 0.064(3) 0.027(3) 0.011(2) 0.002(3) C5S 0.038(3) 0.064(4) 0.044(3) 0.002(3) 0.001(2) 0.001(2) C6S 0.036(2) 0.069(3) 0.054(3) -0.006(2) 0.009(2) -0.004(2) N4S 0.046(3) 0.108(4) 0.071(3) 0.019(3) 0.010(2) 0.019(2) C7S 0.030(2) 0.070(3) 0.062(3) 0.030(3) 0.010(2) 0.009(2) C8S 0.029(2) 0.036(2) 0.032(2) 0.0099(18) 0.0025(18) -0.0044(18) C13S 0.036(2) 0.069(3) 0.054(3) -0.006(2) 0.009(2) -0.004(2) N6S 0.060(4) 0.170(6) 0.084(4) -0.033(4) -0.009(3) 0.036(4) C11S 0.044(3) 0.083(4) 0.067(4) -0.033(3) 0.009(3) 0.012(3) C12S 0.017(2) 0.026(2) 0.034(2) -0.008(2) 0.0033(19) -0.0036(18) _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 O1A C12A 1.382(4) . ? O1A C71A 1.431(4) . ? O2A C22A 1.373(4) . ? O2A C74A 1.431(4) . ? O3A C32A 1.377(4) . ? O3A C81A 1.438(4) . ? O4A C42A 1.381(4) . ? O4A C84A 1.433(4) . ? O5A C52A 1.372(4) . ? O5A C91A 1.433(4) . ? O6A C62A 1.374(4) . ? O6A C94A 1.432(4) . ? C1A C6A 1.403(4) . ? C1A C2A 1.408(4) . ? C1A C11A 1.492(4) . ? C2A C3A 1.401(4) . ? C2A C21A 1.497(4) . ? C3A C4A 1.409(4) . ? C3A C31A 1.488(4) . ? C4A C5A 1.407(4) . ? C4A C41A 1.495(4) . ? C5A C6A 1.404(4) . ? C5A C51A 1.500(4) . ? C6A C61A 1.498(4) . ? C11A C16A 1.389(4) . ? C11A C12A 1.399(4) . ? C12A C13A 1.381(4) . ? C13A C14A 1.385(4) . ? C13A H13A 0.9500 . ? C14A C15A 1.383(4) . ? C14A H14A 0.9500 . ? C15A C16A 1.385(4) . ? C15A C17A 1.511(5) . ? C16A H16A 0.9500 . ? C17A C19A 1.514(5) . ? C17A C18A 1.521(5) . ? C17A H17A 1.0000 . ? C18A H18A 0.9800 . ? C18A H18B 0.9800 . ? C18A H18C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? C21A C26A 1.388(4) . ? C21A C22A 1.403(4) . ? C22A C23A 1.390(5) . ? C23A C24A 1.384(5) . ? C23A H23A 0.9500 . ? C24A C25A 1.380(5) . ? C24A H24A 0.9500 . ? C25A C26A 1.402(5) . ? C25A C27A 1.518(5) . ? C26A H26A 0.9500 . ? C27A C28A 1.516(5) . ? C27A C29A 1.517(5) . ? C27A H27A 1.0000 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? C31A C36A 1.384(4) . ? C31A C32A 1.400(4) . ? C32A C33A 1.379(4) . ? C33A C34A 1.393(5) . ? C33A H33A 0.9500 . ? C34A C35A 1.386(5) . ? C34A H34A 0.9500 . ? C35A C36A 1.381(4) . ? C35A C37A 1.509(5) . ? C36A H36A 0.9500 . ? C37A C38A 1.526(5) . ? C37A C39A 1.529(5) . ? C37A H37A 1.0000 . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C41A C42A 1.396(4) . ? C41A C46A 1.398(4) . ? C42A C43A 1.385(4) . ? C43A C44A 1.382(5) . ? C43A H43A 0.9500 . ? C44A C45A 1.385(4) . ? C44A H44A 0.9500 . ? C45A C46A 1.377(4) . ? C45A C47A 1.527(5) . ? C46A H46A 0.9500 . ? C47A C48A 1.523(5) . ? C47A C49A 1.529(5) . ? C47A H47A 1.0000 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? C51A C52A 1.396(4) . ? C51A C56A 1.396(4) . ? C52A C53A 1.390(4) . ? C53A C54A 1.390(5) . ? C53A H53A 0.9500 . ? C54A C55A 1.389(4) . ? C54A H54A 0.9500 . ? C55A C56A 1.395(4) . ? C55A C57A 1.514(4) . ? C56A H56A 0.9500 . ? C57A C58A 1.511(5) . ? C57A C59A 1.518(5) . ? C57A H57A 1.0000 . ? C58A H58A 0.9800 . ? C58A H58B 0.9800 . ? C58A H58C 0.9800 . ? C59A H59A 0.9800 . ? C59A H59B 0.9800 . ? C59A H59C 0.9800 . ? C61A C66A 1.381(4) . ? C61A C62A 1.395(4) . ? C62A C63A 1.394(4) . ? C63A C64A 1.387(4) . ? C63A H63A 0.9500 . ? C64A C65A 1.386(4) . ? C64A H64A 0.9500 . ? C65A C66A 1.399(4) . ? C65A C67A 1.523(4) . ? C66A H66A 0.9500 . ? C67A C69A 1.523(5) . ? C67A C68A 1.527(5) . ? C67A H67A 1.0000 . ? C68A H68A 0.9800 . ? C68A H68B 0.9800 . ? C68A H68C 0.9800 . ? C69A H69A 0.9800 . ? C69A H69B 0.9800 . ? C69A H69C 0.9800 . ? C71A C72A 1.508(5) . ? C71A H71A 0.9900 . ? C71A H71B 0.9900 . ? C72A C73A 1.528(5) . ? C72A H72A 0.9900 . ? C72A H72B 0.9900 . ? C73A C74A 1.521(5) . ? C73A H73A 0.9900 . ? C73A H73B 0.9900 . ? C74A H74A 0.9900 . ? C74A H74B 0.9900 . ? C81A C82A 1.510(5) . ? C81A H81A 0.9900 . ? C81A H81B 0.9900 . ? C82A C83A 1.531(5) . ? C82A H82A 0.9900 . ? C82A H82B 0.9900 . ? C83A C84A 1.521(5) . ? C83A H83A 0.9900 . ? C83A H83B 0.9900 . ? C84A H84A 0.9900 . ? C84A H84B 0.9900 . ? C91A C92A 1.509(4) . ? C91A H91A 0.9900 . ? C91A H91B 0.9900 . ? C92A C93A 1.533(5) . ? C92A H92A 0.9900 . ? C92A H92B 0.9900 . ? C93A C94A 1.514(5) . ? C93A H93A 0.9900 . ? C93A H93B 0.9900 . ? C94A H94A 0.9900 . ? C94A H94B 0.9900 . ? O1B C12B 1.385(4) . ? O1B C71B 1.428(4) . ? O2B C22B 1.378(3) . ? O2B C74B 1.431(4) . ? O3B C32B 1.377(3) . ? O3B C81B 1.432(4) . ? O4B C42B 1.374(4) . ? O4B C84B 1.432(4) . ? O5B C52B 1.373(4) . ? O5B C91B 1.440(4) . ? O6B C62B 1.378(4) . ? O6B C94B 1.436(4) . ? C1B C2B 1.398(4) . ? C1B C6B 1.410(4) . ? C1B C11B 1.494(4) . ? C2B C3B 1.409(4) . ? C2B C21B 1.494(4) . ? C3B C4B 1.404(4) . ? C3B C31B 1.497(4) . ? C4B C5B 1.410(4) . ? C4B C41B 1.494(4) . ? C5B C6B 1.399(4) . ? C5B C51B 1.496(4) . ? C6B C61B 1.504(4) . ? C11B C16B 1.391(4) . ? C11B C12B 1.398(4) . ? C12B C13B 1.379(4) . ? C13B C14B 1.385(5) . ? C13B H13B 0.9500 . ? C14B C15B 1.381(5) . ? C14B H14B 0.9500 . ? C15B C16B 1.396(4) . ? C15B C17B 1.514(5) . ? C16B H16B 0.9500 . ? C17B C19B 1.513(5) . ? C17B C18B 1.519(5) . ? C17B H17B 1.0000 . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? C21B C26B 1.392(4) . ? C21B C22B 1.405(4) . ? C22B C23B 1.377(4) . ? C23B C24B 1.388(4) . ? C23B H23B 0.9500 . ? C24B C25B 1.391(4) . ? C24B H24B 0.9500 . ? C25B C26B 1.391(4) . ? C25B C27B 1.512(4) . ? C26B H26B 0.9500 . ? C27B C29B 1.529(5) . ? C27B C28B 1.536(5) . ? C27B H27B 1.0000 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C31B C36B 1.386(4) . ? C31B C32B 1.391(4) . ? C32B C33B 1.380(4) . ? C33B C34B 1.379(4) . ? C33B H33B 0.9500 . ? C34B C35B 1.387(4) . ? C34B H34B 0.9500 . ? C35B C36B 1.396(4) . ? C35B C37B 1.511(4) . ? C36B H36B 0.9500 . ? C37B C38B 1.523(5) . ? C37B C39B 1.529(5) . ? C37B H37B 1.0000 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39B H39D 0.9800 . ? C39B H39E 0.9800 . ? C39B H39F 0.9800 . ? C41B C46B 1.395(4) . ? C41B C42B 1.402(4) . ? C42B C43B 1.381(4) . ? C43B C44B 1.385(5) . ? C43B H43B 0.9500 . ? C44B C45B 1.386(5) . ? C44B H44B 0.9500 . ? C45B C46B 1.388(4) . ? C45B C47B 1.520(5) . ? C46B H46B 0.9500 . ? C47B C48B 1.519(5) . ? C47B C49B 1.526(5) . ? C47B H47B 1.0000 . ? C48B H48D 0.9800 . ? C48B H48E 0.9800 . ? C48B H48F 0.9800 . ? C49B H49D 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? C51B C56B 1.382(4) . ? C51B C52B 1.400(5) . ? C52B C53B 1.391(5) . ? C53B C54B 1.369(5) . ? C53B H53B 0.9500 . ? C54B C55B 1.383(5) . ? C54B H54B 0.9500 . ? C55B C56B 1.401(5) . ? C55B C57B 1.515(5) . ? C56B H56B 0.9500 . ? C57B C59B 1.478(6) . ? C57B C58B 1.498(6) . ? C57B H57B 1.0000 . ? C58B H58D 0.9800 . ? C58B H58E 0.9800 . ? C58B H58F 0.9800 . ? C59B H59D 0.9800 . ? C59B H59E 0.9800 . ? C59B H59F 0.9800 . ? C61B C62B 1.389(5) . ? C61B C66B 1.389(5) . ? C62B C63B 1.385(5) . ? C63B C64B 1.385(5) . ? C63B H63B 0.9500 . ? C64B C65B 1.381(5) . ? C64B H64B 0.9500 . ? C65B C66B 1.387(5) . ? C65B C67B 1.519(5) . ? C66B H66B 0.9500 . ? C67B C69B 1.481(6) . ? C67B C68B 1.487(6) . ? C67B H67B 1.0000 . ? C68B H68D 0.9800 . ? C68B H68E 0.9800 . ? C68B H68F 0.9800 . ? C69B H69D 0.9800 . ? C69B H69E 0.9800 . ? C69B H69F 0.9800 . ? C71B C72B 1.512(5) . ? C71B H71C 0.9900 . ? C71B H71D 0.9900 . ? C72B C73B 1.527(5) . ? C72B H72C 0.9900 . ? C72B H72D 0.9900 . ? C73B C74B 1.516(5) . ? C73B H73C 0.9900 . ? C73B H73D 0.9900 . ? C74B H74C 0.9900 . ? C74B H74D 0.9900 . ? C81B C82B 1.513(4) . ? C81B H81C 0.9900 . ? C81B H81D 0.9900 . ? C82B C83B 1.533(5) . ? C82B H82C 0.9900 . ? C82B H82D 0.9900 . ? C83B C84B 1.508(5) . ? C83B H83C 0.9900 . ? C83B H83D 0.9900 . ? C84B H84C 0.9900 . ? C84B H84D 0.9900 . ? C91B C92B 1.513(5) . ? C91B H91C 0.9900 . ? C91B H91D 0.9900 . ? C92B C93B 1.518(6) . ? C92B H92C 0.9900 . ? C92B H92D 0.9900 . ? C93B C94B 1.513(5) . ? C93B H93C 0.9900 . ? C93B H93D 0.9900 . ? C94B H94C 0.9900 . ? C94B H94D 0.9900 . ? O1C C12C 1.377(4) . ? O1C C71C 1.431(4) . ? O2C C22C 1.386(4) . ? O2C C74C 1.430(4) . ? O3C C32C 1.377(3) . ? O3C C81C 1.425(4) . ? O4C C42C 1.380(4) . ? O4C C84C 1.427(4) . ? O5C C52C 1.377(4) . ? O5C C91C 1.434(4) . ? O6C C62C 1.377(5) . ? O6C C94C 1.411(5) . ? C1C C6C 1.399(4) . ? C1C C2C 1.406(4) . ? C1C C11C 1.494(4) . ? C2C C3C 1.404(4) . ? C2C C21C 1.492(4) . ? C3C C4C 1.403(4) . ? C3C C31C 1.499(4) . ? C4C C5C 1.399(4) . ? C4C C41C 1.501(4) . ? C5C C6C 1.397(4) . ? C5C C51C 1.501(4) . ? C6C C61C 1.498(5) . ? C11C C16C 1.382(4) . ? C11C C12C 1.406(5) . ? C12C C13C 1.384(5) . ? C13C C14C 1.386(5) . ? C13C H13C 0.9500 . ? C14C C15C 1.383(5) . ? C14C H14C 0.9500 . ? C15C C16C 1.402(5) . ? C15C C17C 1.516(5) . ? C16C H16C 0.9500 . ? C17C C19C 1.504(5) . ? C17C C18C 1.521(5) . ? C17C H17C 1.0000 . ? C18C H18G 0.9800 . ? C18C H18H 0.9800 . ? C18C H18I 0.9800 . ? C19C H19G 0.9800 . ? C19C H19H 0.9800 . ? C19C H19I 0.9800 . ? C21C C26C 1.388(4) . ? C21C C22C 1.401(4) . ? C22C C23C 1.374(4) . ? C23C C24C 1.386(4) . ? C23C H23C 0.9500 . ? C24C C25C 1.387(4) . ? C24C H24C 0.9500 . ? C25C C26C 1.388(4) . ? C25C C27C 1.517(5) . ? C26C H26C 0.9500 . ? C27C C29C 1.530(5) . ? C27C C28C 1.534(5) . ? C27C H27C 1.0000 . ? C28C H28G 0.9800 . ? C28C H28H 0.9800 . ? C28C H28I 0.9800 . ? C29C H29G 0.9800 . ? C29C H29H 0.9800 . ? C29C H29I 0.9800 . ? C31C C36C 1.378(4) . ? C31C C32C 1.396(4) . ? C32C C33C 1.378(4) . ? C33C C34C 1.402(4) . ? C33C H33C 0.9500 . ? C34C C35C 1.384(4) . ? C34C H34C 0.9500 . ? C35C C36C 1.396(4) . ? C35C C37C 1.515(4) . ? C36C H36C 0.9500 . ? C37C C39C 1.525(5) . ? C37C C38C 1.528(4) . ? C37C H37C 1.0000 . ? C38C H38G 0.9800 . ? C38C H38H 0.9800 . ? C38C H38I 0.9800 . ? C39C H39G 0.9800 . ? C39C H39H 0.9800 . ? C39C H39I 0.9800 . ? C41C C46C 1.386(4) . ? C41C C42C 1.402(4) . ? C42C C43C 1.383(4) . ? C43C C44C 1.387(5) . ? C43C H43C 0.9500 . ? C44C C45C 1.376(5) . ? C44C H44C 0.9500 . ? C45C C46C 1.394(4) . ? C45C C47C 1.516(4) . ? C46C H46C 0.9500 . ? C47C C48C 1.519(5) . ? C47C C49C 1.521(5) . ? C47C H47C 1.0000 . ? C48C H48G 0.9800 . ? C48C H48H 0.9800 . ? C48C H48I 0.9800 . ? C49C H49G 0.9800 . ? C49C H49H 0.9800 . ? C49C H49I 0.9800 . ? C51C C56C 1.388(4) . ? C51C C52C 1.401(4) . ? C52C C53C 1.382(5) . ? C53C C54C 1.379(5) . ? C53C H53C 0.9500 . ? C54C C55C 1.385(5) . ? C54C H54C 0.9500 . ? C55C C56C 1.392(4) . ? C55C C57C 1.513(5) . ? C56C H56C 0.9500 . ? C57C C58C 1.504(5) . ? C57C C59C 1.522(6) . ? C57C H57C 1.0000 . ? C58C H58G 0.9800 . ? C58C H58H 0.9800 . ? C58C H58I 0.9800 . ? C59C H59G 0.9800 . ? C59C H59H 0.9800 . ? C59C H59I 0.9800 . ? C61C C62C 1.369(5) . ? C61C C66C 1.393(5) . ? C62C C63C 1.427(6) . ? C63C C64C 1.393(7) . ? C63C H63C 0.9500 . ? C64C C65C 1.354(7) . ? C64C H64C 0.9500 . ? C65C C66C 1.377(6) . ? C65C C67C 1.546(8) . ? C66C H66C 0.9500 . ? C67C C68C 1.538(7) . ? C67C C69C 1.548(9) . ? C67C H67C 1.0000 . ? C68C H68G 0.9800 . ? C68C H68H 0.9800 . ? C68C H68I 0.9800 . ? C69C H69G 0.9800 . ? C69C H69H 0.9800 . ? C69C H69I 0.9800 . ? C71C C72C 1.503(5) . ? C71C H71E 0.9900 . ? C71C H71F 0.9900 . ? C72C C73C 1.538(5) . ? C72C H72E 0.9900 . ? C72C H72F 0.9900 . ? C73C C74C 1.519(5) . ? C73C H73E 0.9900 . ? C73C H73F 0.9900 . ? C74C H74E 0.9900 . ? C74C H74F 0.9900 . ? C81C C82C 1.507(5) . ? C81C H81E 0.9900 . ? C81C H81F 0.9900 . ? C82C C83C 1.535(5) . ? C82C H82E 0.9900 . ? C82C H82F 0.9900 . ? C83C C84C 1.507(5) . ? C83C H83E 0.9900 . ? C83C H83F 0.9900 . ? C84C H84E 0.9900 . ? C84C H84F 0.9900 . ? C91C C92C 1.525(6) . ? C91C H91E 0.9900 . ? C91C H91F 0.9900 . ? C92C C93C 1.572(7) . ? C92C H92E 0.9900 . ? C92C H92F 0.9900 . ? C93C C94C 1.496(7) . ? C93C H93E 0.9900 . ? C93C H93F 0.9900 . ? C94C H94E 0.9900 . ? C94C H94F 0.9900 . ? N1S C1S 1.155(5) . ? C1S C2S 1.429(5) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? N2S C3S 1.155(5) . ? C3S C4S 1.444(6) . ? C4S H4SA 0.94(4) . ? C4S H4SB 1.05(5) . ? C4S H4SC 0.97(5) . ? N3S C5S 1.135(5) . ? C5S C6S 1.436(6) . ? C6S H6S1 0.9800 . ? C6S H6S2 0.9800 . ? C6S H6S3 0.9800 . ? N4S C7S 1.159(5) . ? C7S C8S 1.422(5) . ? C8S H8S1 0.9800 . ? C8S H8S2 0.9800 . ? C8S H8S3 0.9800 . ? N5S C9S 1.169(8) . ? C9S C10S 1.394(7) . ? C10S H10A 0.9800 . ? C10S H10B 0.9800 . ? C10S H10C 0.9800 . ? N6S C11S 1.164(6) . ? C11S C12S 1.422(6) . ? C12S H12A 0.9800 . ? C12S H12B 0.9800 . ? C12S H12C 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 C12A O1A C71A 117.7(2) . . ? C22A O2A C74A 117.2(2) . . ? C32A O3A C81A 117.5(2) . . ? C42A O4A C84A 118.2(3) . . ? C52A O5A C91A 118.0(2) . . ? C62A O6A C94A 118.3(2) . . ? C6A C1A C2A 119.8(3) . . ? C6A C1A C11A 120.5(3) . . ? C2A C1A C11A 119.6(3) . . ? C3A C2A C1A 119.6(3) . . ? C3A C2A C21A 119.1(3) . . ? C1A C2A C21A 121.3(3) . . ? C2A C3A C4A 120.8(3) . . ? C2A C3A C31A 119.0(3) . . ? C4A C3A C31A 120.1(3) . . ? C5A C4A C3A 119.3(3) . . ? C5A C4A C41A 122.6(3) . . ? C3A C4A C41A 118.0(3) . . ? C6A C5A C4A 120.0(3) . . ? C6A C5A C51A 120.5(3) . . ? C4A C5A C51A 119.4(3) . . ? C1A C6A C5A 120.4(3) . . ? C1A C6A C61A 118.6(3) . . ? C5A C6A C61A 120.8(3) . . ? C16A C11A C12A 118.5(3) . . ? C16A C11A C1A 120.0(3) . . ? C12A C11A C1A 121.4(3) . . ? C13A C12A O1A 124.4(3) . . ? C13A C12A C11A 119.9(3) . . ? O1A C12A C11A 115.7(3) . . ? C12A C13A C14A 119.9(3) . . ? C12A C13A H13A 120.0 . . ? C14A C13A H13A 120.0 . . ? C15A C14A C13A 121.7(3) . . ? C15A C14A H14A 119.1 . . ? C13A C14A H14A 119.1 . . ? C14A C15A C16A 117.5(3) . . ? C14A C15A C17A 120.8(3) . . ? C16A C15A C17A 121.7(3) . . ? C15A C16A C11A 122.4(3) . . ? C15A C16A H16A 118.8 . . ? C11A C16A H16A 118.8 . . ? C15A C17A C19A 111.5(3) . . ? C15A C17A C18A 113.1(3) . . ? C19A C17A C18A 110.4(3) . . ? C15A C17A H17A 107.2 . . ? C19A C17A H17A 107.2 . . ? C18A C17A H17A 107.2 . . ? C17A C18A H18A 109.5 . . ? C17A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? C17A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C17A C19A H19A 109.5 . . ? C17A C19A H19B 109.5 . . ? H19A C19A H19B 109.5 . . ? C17A C19A H19C 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? C26A C21A C22A 118.4(3) . . ? C26A C21A C2A 118.6(3) . . ? C22A C21A C2A 122.8(3) . . ? O2A C22A C23A 123.9(3) . . ? O2A C22A C21A 116.5(3) . . ? C23A C22A C21A 119.6(3) . . ? C24A C23A C22A 120.0(3) . . ? C24A C23A H23A 120.0 . . ? C22A C23A H23A 120.0 . . ? C25A C24A C23A 122.3(3) . . ? C25A C24A H24A 118.8 . . ? C23A C24A H24A 118.8 . . ? C24A C25A C26A 116.7(3) . . ? C24A C25A C27A 121.8(3) . . ? C26A C25A C27A 121.5(3) . . ? C21A C26A C25A 122.8(3) . . ? C21A C26A H26A 118.6 . . ? C25A C26A H26A 118.6 . . ? C28A C27A C29A 111.3(3) . . ? C28A C27A C25A 111.6(3) . . ? C29A C27A C25A 112.0(3) . . ? C28A C27A H27A 107.2 . . ? C29A C27A H27A 107.2 . . ? C25A C27A H27A 107.2 . . ? C27A C28A H28A 109.5 . . ? C27A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C27A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C27A C29A H29A 109.5 . . ? C27A C29A H29B 109.5 . . ? H29A C29A H29B 109.5 . . ? C27A C29A H29C 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C36A C31A C32A 118.6(3) . . ? C36A C31A C3A 118.0(3) . . ? C32A C31A C3A 123.4(3) . . ? O3A C32A C33A 125.2(3) . . ? O3A C32A C31A 115.4(3) . . ? C33A C32A C31A 119.4(3) . . ? C32A C33A C34A 120.2(3) . . ? C32A C33A H33A 119.9 . . ? C34A C33A H33A 119.9 . . ? C35A C34A C33A 121.7(3) . . ? C35A C34A H34A 119.1 . . ? C33A C34A H34A 119.1 . . ? C36A C35A C34A 116.7(3) . . ? C36A C35A C37A 120.0(3) . . ? C34A C35A C37A 123.4(3) . . ? C35A C36A C31A 123.4(3) . . ? C35A C36A H36A 118.3 . . ? C31A C36A H36A 118.3 . . ? C35A C37A C38A 111.4(3) . . ? C35A C37A C39A 111.7(3) . . ? C38A C37A C39A 109.3(3) . . ? C35A C37A H37A 108.1 . . ? C38A C37A H37A 108.1 . . ? C39A C37A H37A 108.1 . . ? C37A C38A H38A 109.5 . . ? C37A C38A H38B 109.5 . . ? H38A C38A H38B 109.5 . . ? C37A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.5 . . ? C37A C39A H39A 109.5 . . ? C37A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? C37A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? C42A C41A C46A 117.3(3) . . ? C42A C41A C4A 122.6(3) . . ? C46A C41A C4A 120.0(3) . . ? O4A C42A C43A 124.6(3) . . ? O4A C42A C41A 115.3(3) . . ? C43A C42A C41A 120.0(3) . . ? C44A C43A C42A 120.4(3) . . ? C44A C43A H43A 119.8 . . ? C42A C43A H43A 119.8 . . ? C43A C44A C45A 121.5(3) . . ? C43A C44A H44A 119.3 . . ? C45A C44A H44A 119.3 . . ? C46A C45A C44A 117.0(3) . . ? C46A C45A C47A 120.5(3) . . ? C44A C45A C47A 122.4(3) . . ? C45A C46A C41A 123.8(3) . . ? C45A C46A H46A 118.1 . . ? C41A C46A H46A 118.1 . . ? C48A C47A C45A 113.6(3) . . ? C48A C47A C49A 110.6(3) . . ? C45A C47A C49A 109.8(3) . . ? C48A C47A H47A 107.5 . . ? C45A C47A H47A 107.5 . . ? C49A C47A H47A 107.5 . . ? C47A C48A H48A 109.5 . . ? C47A C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? C47A C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? C47A C49A H49A 109.5 . . ? C47A C49A H49B 109.5 . . ? H49A C49A H49B 109.5 . . ? C47A C49A H49C 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? C52A C51A C56A 118.5(3) . . ? C52A C51A C5A 122.0(3) . . ? C56A C51A C5A 119.5(3) . . ? O5A C52A C53A 124.0(3) . . ? O5A C52A C51A 116.2(3) . . ? C53A C52A C51A 119.9(3) . . ? C52A C53A C54A 119.8(3) . . ? C52A C53A H53A 120.1 . . ? C54A C53A H53A 120.1 . . ? C55A C54A C53A 122.4(3) . . ? C55A C54A H54A 118.8 . . ? C53A C54A H54A 118.8 . . ? C54A C55A C56A 116.3(3) . . ? C54A C55A C57A 120.9(3) . . ? C56A C55A C57A 122.8(3) . . ? C55A C56A C51A 123.1(3) . . ? C55A C56A H56A 118.4 . . ? C51A C56A H56A 118.4 . . ? C58A C57A C55A 113.6(3) . . ? C58A C57A C59A 110.9(3) . . ? C55A C57A C59A 110.5(3) . . ? C58A C57A H57A 107.2 . . ? C55A C57A H57A 107.2 . . ? C59A C57A H57A 107.2 . . ? C57A C58A H58A 109.5 . . ? C57A C58A H58B 109.5 . . ? H58A C58A H58B 109.5 . . ? C57A C58A H58C 109.5 . . ? H58A C58A H58C 109.5 . . ? H58B C58A H58C 109.5 . . ? C57A C59A H59A 109.5 . . ? C57A C59A H59B 109.5 . . ? H59A C59A H59B 109.5 . . ? C57A C59A H59C 109.5 . . ? H59A C59A H59C 109.5 . . ? H59B C59A H59C 109.5 . . ? C66A C61A C62A 118.9(3) . . ? C66A C61A C6A 119.7(3) . . ? C62A C61A C6A 121.3(3) . . ? O6A C62A C63A 124.0(3) . . ? O6A C62A C61A 116.3(3) . . ? C63A C62A C61A 119.7(3) . . ? C64A C63A C62A 119.8(3) . . ? C64A C63A H63A 120.1 . . ? C62A C63A H63A 120.1 . . ? C65A C64A C63A 121.7(3) . . ? C65A C64A H64A 119.2 . . ? C63A C64A H64A 119.2 . . ? C64A C65A C66A 117.2(3) . . ? C64A C65A C67A 121.0(3) . . ? C66A C65A C67A 121.8(3) . . ? C61A C66A C65A 122.5(3) . . ? C61A C66A H66A 118.7 . . ? C65A C66A H66A 118.7 . . ? C69A C67A C65A 111.2(3) . . ? C69A C67A C68A 110.5(3) . . ? C65A C67A C68A 112.1(3) . . ? C69A C67A H67A 107.6 . . ? C65A C67A H67A 107.6 . . ? C68A C67A H67A 107.6 . . ? C67A C68A H68A 109.5 . . ? C67A C68A H68B 109.5 . . ? H68A C68A H68B 109.5 . . ? C67A C68A H68C 109.5 . . ? H68A C68A H68C 109.5 . . ? H68B C68A H68C 109.5 . . ? C67A C69A H69A 109.5 . . ? C67A C69A H69B 109.5 . . ? H69A C69A H69B 109.5 . . ? C67A C69A H69C 109.5 . . ? H69A C69A H69C 109.5 . . ? H69B C69A H69C 109.5 . . ? O1A C71A C72A 114.1(3) . . ? O1A C71A H71A 108.7 . . ? C72A C71A H71A 108.7 . . ? O1A C71A H71B 108.7 . . ? C72A C71A H71B 108.7 . . ? H71A C71A H71B 107.6 . . ? C71A C72A C73A 116.3(3) . . ? C71A C72A H72A 108.2 . . ? C73A C72A H72A 108.2 . . ? C71A C72A H72B 108.2 . . ? C73A C72A H72B 108.2 . . ? H72A C72A H72B 107.4 . . ? C74A C73A C72A 115.2(3) . . ? C74A C73A H73A 108.5 . . ? C72A C73A H73A 108.5 . . ? C74A C73A H73B 108.5 . . ? C72A C73A H73B 108.5 . . ? H73A C73A H73B 107.5 . . ? O2A C74A C73A 110.0(3) . . ? O2A C74A H74A 109.7 . . ? C73A C74A H74A 109.7 . . ? O2A C74A H74B 109.7 . . ? C73A C74A H74B 109.7 . . ? H74A C74A H74B 108.2 . . ? O3A C81A C82A 110.2(3) . . ? O3A C81A H81A 109.6 . . ? C82A C81A H81A 109.6 . . ? O3A C81A H81B 109.6 . . ? C82A C81A H81B 109.6 . . ? H81A C81A H81B 108.1 . . ? C81A C82A C83A 116.1(3) . . ? C81A C82A H82A 108.3 . . ? C83A C82A H82A 108.3 . . ? C81A C82A H82B 108.3 . . ? C83A C82A H82B 108.3 . . ? H82A C82A H82B 107.4 . . ? C84A C83A C82A 117.2(3) . . ? C84A C83A H83A 108.0 . . ? C82A C83A H83A 108.0 . . ? C84A C83A H83B 108.0 . . ? C82A C83A H83B 108.0 . . ? H83A C83A H83B 107.2 . . ? O4A C84A C83A 115.5(3) . . ? O4A C84A H84A 108.4 . . ? C83A C84A H84A 108.4 . . ? O4A C84A H84B 108.4 . . ? C83A C84A H84B 108.4 . . ? H84A C84A H84B 107.5 . . ? O5A C91A C92A 109.5(3) . . ? O5A C91A H91A 109.8 . . ? C92A C91A H91A 109.8 . . ? O5A C91A H91B 109.8 . . ? C92A C91A H91B 109.8 . . ? H91A C91A H91B 108.2 . . ? C91A C92A C93A 115.2(3) . . ? C91A C92A H92A 108.5 . . ? C93A C92A H92A 108.5 . . ? C91A C92A H92B 108.5 . . ? C93A C92A H92B 108.5 . . ? H92A C92A H92B 107.5 . . ? C94A C93A C92A 115.2(3) . . ? C94A C93A H93A 108.5 . . ? C92A C93A H93A 108.5 . . ? C94A C93A H93B 108.5 . . ? C92A C93A H93B 108.5 . . ? H93A C93A H93B 107.5 . . ? O6A C94A C93A 112.9(3) . . ? O6A C94A H94A 109.0 . . ? C93A C94A H94A 109.0 . . ? O6A C94A H94B 109.0 . . ? C93A C94A H94B 109.0 . . ? H94A C94A H94B 107.8 . . ? C12B O1B C71B 116.8(2) . . ? C22B O2B C74B 118.3(2) . . ? C32B O3B C81B 118.9(2) . . ? C42B O4B C84B 117.9(2) . . ? C52B O5B C91B 117.8(3) . . ? C62B O6B C94B 117.3(3) . . ? C2B C1B C6B 119.7(3) . . ? C2B C1B C11B 119.9(3) . . ? C6B C1B C11B 120.4(3) . . ? C1B C2B C3B 119.9(3) . . ? C1B C2B C21B 121.4(3) . . ? C3B C2B C21B 118.6(3) . . ? C4B C3B C2B 120.3(3) . . ? C4B C3B C31B 121.1(3) . . ? C2B C3B C31B 118.6(3) . . ? C3B C4B C5B 119.9(3) . . ? C3B C4B C41B 119.2(3) . . ? C5B C4B C41B 120.8(3) . . ? C6B C5B C4B 119.5(3) . . ? C6B C5B C51B 120.1(3) . . ? C4B C5B C51B 120.3(3) . . ? C5B C6B C1B 120.7(3) . . ? C5B C6B C61B 120.3(3) . . ? C1B C6B C61B 118.9(3) . . ? C16B C11B C12B 118.3(3) . . ? C16B C11B C1B 118.8(3) . . ? C12B C11B C1B 122.9(3) . . ? C13B C12B O1B 123.8(3) . . ? C13B C12B C11B 120.1(3) . . ? O1B C12B C11B 116.1(3) . . ? C12B C13B C14B 120.0(3) . . ? C12B C13B H13B 120.0 . . ? C14B C13B H13B 120.0 . . ? C15B C14B C13B 122.1(3) . . ? C15B C14B H14B 119.0 . . ? C13B C14B H14B 119.0 . . ? C14B C15B C16B 116.9(3) . . ? C14B C15B C17B 121.3(3) . . ? C16B C15B C17B 121.8(3) . . ? C11B C16B C15B 122.7(3) . . ? C11B C16B H16B 118.7 . . ? C15B C16B H16B 118.7 . . ? C19B C17B C15B 111.3(3) . . ? C19B C17B C18B 110.8(3) . . ? C15B C17B C18B 112.6(3) . . ? C19B C17B H17B 107.3 . . ? C15B C17B H17B 107.3 . . ? C18B C17B H17B 107.3 . . ? C17B C18B H18D 109.5 . . ? C17B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C17B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C17B C19B H19D 109.5 . . ? C17B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? C17B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? C26B C21B C22B 118.0(3) . . ? C26B C21B C2B 120.9(3) . . ? C22B C21B C2B 121.1(3) . . ? C23B C22B O2B 124.7(3) . . ? C23B C22B C21B 120.1(3) . . ? O2B C22B C21B 115.3(3) . . ? C22B C23B C24B 120.2(3) . . ? C22B C23B H23B 119.9 . . ? C24B C23B H23B 119.9 . . ? C23B C24B C25B 121.6(3) . . ? C23B C24B H24B 119.2 . . ? C25B C24B H24B 119.2 . . ? C26B C25B C24B 117.0(3) . . ? C26B C25B C27B 121.5(3) . . ? C24B C25B C27B 121.5(3) . . ? C25B C26B C21B 122.9(3) . . ? C25B C26B H26B 118.6 . . ? C21B C26B H26B 118.6 . . ? C25B C27B C29B 112.6(3) . . ? C25B C27B C28B 111.0(3) . . ? C29B C27B C28B 110.8(3) . . ? C25B C27B H27B 107.4 . . ? C29B C27B H27B 107.4 . . ? C28B C27B H27B 107.4 . . ? C27B C28B H28D 109.5 . . ? C27B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C27B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C27B C29B H29D 109.5 . . ? C27B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C27B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C36B C31B C32B 118.9(3) . . ? C36B C31B C3B 120.4(3) . . ? C32B C31B C3B 120.6(3) . . ? O3B C32B C33B 124.4(3) . . ? O3B C32B C31B 115.5(3) . . ? C33B C32B C31B 120.1(3) . . ? C34B C33B C32B 119.7(3) . . ? C34B C33B H33B 120.2 . . ? C32B C33B H33B 120.2 . . ? C33B C34B C35B 122.1(3) . . ? C33B C34B H34B 118.9 . . ? C35B C34B H34B 118.9 . . ? C34B C35B C36B 116.9(3) . . ? C34B C35B C37B 121.2(3) . . ? C36B C35B C37B 121.8(3) . . ? C31B C36B C35B 122.1(3) . . ? C31B C36B H36B 118.9 . . ? C35B C36B H36B 118.9 . . ? C35B C37B C38B 110.3(3) . . ? C35B C37B C39B 113.5(3) . . ? C38B C37B C39B 110.3(3) . . ? C35B C37B H37B 107.5 . . ? C38B C37B H37B 107.5 . . ? C39B C37B H37B 107.5 . . ? C37B C38B H38D 109.5 . . ? C37B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C37B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C37B C39B H39D 109.5 . . ? C37B C39B H39E 109.5 . . ? H39D C39B H39E 109.5 . . ? C37B C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? C46B C41B C42B 118.4(3) . . ? C46B C41B C4B 118.9(3) . . ? C42B C41B C4B 122.7(3) . . ? O4B C42B C43B 124.3(3) . . ? O4B C42B C41B 116.2(3) . . ? C43B C42B C41B 119.5(3) . . ? C42B C43B C44B 120.1(3) . . ? C42B C43B H43B 119.9 . . ? C44B C43B H43B 119.9 . . ? C43B C44B C45B 122.5(3) . . ? C43B C44B H44B 118.8 . . ? C45B C44B H44B 118.8 . . ? C44B C45B C46B 116.3(3) . . ? C44B C45B C47B 121.0(3) . . ? C46B C45B C47B 122.7(3) . . ? C45B C46B C41B 123.2(3) . . ? C45B C46B H46B 118.4 . . ? C41B C46B H46B 118.4 . . ? C48B C47B C45B 113.6(3) . . ? C48B C47B C49B 110.3(3) . . ? C45B C47B C49B 110.8(3) . . ? C48B C47B H47B 107.3 . . ? C45B C47B H47B 107.3 . . ? C49B C47B H47B 107.3 . . ? C47B C48B H48D 109.5 . . ? C47B C48B H48E 109.5 . . ? H48D C48B H48E 109.5 . . ? C47B C48B H48F 109.5 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? C47B C49B H49D 109.5 . . ? C47B C49B H49E 109.5 . . ? H49D C49B H49E 109.5 . . ? C47B C49B H49F 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? C56B C51B C52B 118.0(3) . . ? C56B C51B C5B 120.8(3) . . ? C52B C51B C5B 121.2(3) . . ? O5B C52B C53B 124.2(3) . . ? O5B C52B C51B 115.6(3) . . ? C53B C52B C51B 120.2(3) . . ? C54B C53B C52B 119.6(3) . . ? C54B C53B H53B 120.2 . . ? C52B C53B H53B 120.2 . . ? C53B C54B C55B 122.4(3) . . ? C53B C54B H54B 118.8 . . ? C55B C54B H54B 118.8 . . ? C54B C55B C56B 116.8(3) . . ? C54B C55B C57B 119.5(4) . . ? C56B C55B C57B 123.7(4) . . ? C51B C56B C55B 122.7(3) . . ? C51B C56B H56B 118.6 . . ? C55B C56B H56B 118.6 . . ? C59B C57B C58B 115.3(4) . . ? C59B C57B C55B 112.5(4) . . ? C58B C57B C55B 114.3(3) . . ? C59B C57B H57B 104.4 . . ? C58B C57B H57B 104.4 . . ? C55B C57B H57B 104.4 . . ? C57B C58B H58D 109.5 . . ? C57B C58B H58E 109.5 . . ? H58D C58B H58E 109.5 . . ? C57B C58B H58F 109.5 . . ? H58D C58B H58F 109.5 . . ? H58E C58B H58F 109.5 . . ? C57B C59B H59D 109.5 . . ? C57B C59B H59E 109.5 . . ? H59D C59B H59E 109.5 . . ? C57B C59B H59F 109.5 . . ? H59D C59B H59F 109.5 . . ? H59E C59B H59F 109.5 . . ? C62B C61B C66B 118.4(3) . . ? C62B C61B C6B 122.5(3) . . ? C66B C61B C6B 119.0(3) . . ? O6B C62B C63B 123.9(3) . . ? O6B C62B C61B 116.3(3) . . ? C63B C62B C61B 119.8(3) . . ? C64B C63B C62B 119.8(4) . . ? C64B C63B H63B 120.1 . . ? C62B C63B H63B 120.1 . . ? C65B C64B C63B 122.2(4) . . ? C65B C64B H64B 118.9 . . ? C63B C64B H64B 118.9 . . ? C64B C65B C66B 116.4(4) . . ? C64B C65B C67B 122.1(4) . . ? C66B C65B C67B 121.5(4) . . ? C65B C66B C61B 123.3(4) . . ? C65B C66B H66B 118.4 . . ? C61B C66B H66B 118.4 . . ? C69B C67B C68B 111.2(5) . . ? C69B C67B C65B 112.5(4) . . ? C68B C67B C65B 111.8(3) . . ? C69B C67B H67B 107.0 . . ? C68B C67B H67B 107.0 . . ? C65B C67B H67B 107.0 . . ? C67B C68B H68D 109.5 . . ? C67B C68B H68E 109.5 . . ? H68D C68B H68E 109.5 . . ? C67B C68B H68F 109.5 . . ? H68D C68B H68F 109.5 . . ? H68E C68B H68F 109.5 . . ? C67B C69B H69D 109.5 . . ? C67B C69B H69E 109.5 . . ? H69D C69B H69E 109.5 . . ? C67B C69B H69F 109.5 . . ? H69D C69B H69F 109.5 . . ? H69E C69B H69F 109.5 . . ? O1B C71B C72B 111.0(3) . . ? O1B C71B H71C 109.4 . . ? C72B C71B H71C 109.4 . . ? O1B C71B H71D 109.4 . . ? C72B C71B H71D 109.4 . . ? H71C C71B H71D 108.0 . . ? C71B C72B C73B 116.5(3) . . ? C71B C72B H72C 108.2 . . ? C73B C72B H72C 108.2 . . ? C71B C72B H72D 108.2 . . ? C73B C72B H72D 108.2 . . ? H72C C72B H72D 107.3 . . ? C74B C73B C72B 115.8(3) . . ? C74B C73B H73C 108.3 . . ? C72B C73B H73C 108.3 . . ? C74B C73B H73D 108.3 . . ? C72B C73B H73D 108.3 . . ? H73C C73B H73D 107.4 . . ? O2B C74B C73B 113.6(3) . . ? O2B C74B H74C 108.9 . . ? C73B C74B H74C 108.9 . . ? O2B C74B H74D 108.9 . . ? C73B C74B H74D 108.9 . . ? H74C C74B H74D 107.7 . . ? O3B C81B C82B 113.9(3) . . ? O3B C81B H81C 108.8 . . ? C82B C81B H81C 108.8 . . ? O3B C81B H81D 108.8 . . ? C82B C81B H81D 108.8 . . ? H81C C81B H81D 107.7 . . ? C81B C82B C83B 115.5(3) . . ? C81B C82B H82C 108.4 . . ? C83B C82B H82C 108.4 . . ? C81B C82B H82D 108.4 . . ? C83B C82B H82D 108.4 . . ? H82C C82B H82D 107.5 . . ? C84B C83B C82B 116.7(3) . . ? C84B C83B H83C 108.1 . . ? C82B C83B H83C 108.1 . . ? C84B C83B H83D 108.1 . . ? C82B C83B H83D 108.1 . . ? H83C C83B H83D 107.3 . . ? O4B C84B C83B 110.2(3) . . ? O4B C84B H84C 109.6 . . ? C83B C84B H84C 109.6 . . ? O4B C84B H84D 109.6 . . ? C83B C84B H84D 109.6 . . ? H84C C84B H84D 108.1 . . ? O5B C91B C92B 115.3(3) . . ? O5B C91B H91C 108.4 . . ? C92B C91B H91C 108.4 . . ? O5B C91B H91D 108.4 . . ? C92B C91B H91D 108.4 . . ? H91C C91B H91D 107.5 . . ? C91B C92B C93B 117.5(3) . . ? C91B C92B H92C 107.9 . . ? C93B C92B H92C 107.9 . . ? C91B C92B H92D 107.9 . . ? C93B C92B H92D 107.9 . . ? H92C C92B H92D 107.2 . . ? C94B C93B C92B 118.0(3) . . ? C94B C93B H93C 107.8 . . ? C92B C93B H93C 107.8 . . ? C94B C93B H93D 107.8 . . ? C92B C93B H93D 107.8 . . ? H93C C93B H93D 107.1 . . ? O6B C94B C93B 110.3(3) . . ? O6B C94B H94C 109.6 . . ? C93B C94B H94C 109.6 . . ? O6B C94B H94D 109.6 . . ? C93B C94B H94D 109.6 . . ? H94C C94B H94D 108.1 . . ? C12C O1C C71C 117.7(3) . . ? C22C O2C C74C 118.2(2) . . ? C32C O3C C81C 118.9(2) . . ? C42C O4C C84C 117.5(2) . . ? C52C O5C C91C 117.8(3) . . ? C62C O6C C94C 117.8(4) . . ? C6C C1C C2C 119.6(3) . . ? C6C C1C C11C 119.3(3) . . ? C2C C1C C11C 121.0(3) . . ? C3C C2C C1C 120.0(3) . . ? C3C C2C C21C 119.9(3) . . ? C1C C2C C21C 120.0(3) . . ? C4C C3C C2C 120.0(3) . . ? C4C C3C C31C 120.4(3) . . ? C2C C3C C31C 119.6(3) . . ? C5C C4C C3C 119.8(3) . . ? C5C C4C C41C 120.3(3) . . ? C3C C4C C41C 119.8(3) . . ? C6C C5C C4C 120.2(3) . . ? C6C C5C C51C 119.2(3) . . ? C4C C5C C51C 120.6(3) . . ? C5C C6C C1C 120.3(3) . . ? C5C C6C C61C 120.4(3) . . ? C1C C6C C61C 119.2(3) . . ? C16C C11C C12C 118.4(3) . . ? C16C C11C C1C 119.1(3) . . ? C12C C11C C1C 122.5(3) . . ? O1C C12C C13C 123.9(3) . . ? O1C C12C C11C 116.3(3) . . ? C13C C12C C11C 119.8(3) . . ? C12C C13C C14C 119.9(3) . . ? C12C C13C H13C 120.1 . . ? C14C C13C H13C 120.1 . . ? C15C C14C C13C 122.5(3) . . ? C15C C14C H14C 118.7 . . ? C13C C14C H14C 118.7 . . ? C14C C15C C16C 116.3(3) . . ? C14C C15C C17C 122.3(3) . . ? C16C C15C C17C 121.4(3) . . ? C11C C16C C15C 123.2(3) . . ? C11C C16C H16C 118.4 . . ? C15C C16C H16C 118.4 . . ? C19C C17C C15C 111.4(3) . . ? C19C C17C C18C 111.5(3) . . ? C15C C17C C18C 112.6(3) . . ? C19C C17C H17C 107.0 . . ? C15C C17C H17C 107.0 . . ? C18C C17C H17C 107.0 . . ? C17C C18C H18G 109.5 . . ? C17C C18C H18H 109.5 . . ? H18G C18C H18H 109.5 . . ? C17C C18C H18I 109.5 . . ? H18G C18C H18I 109.5 . . ? H18H C18C H18I 109.5 . . ? C17C C19C H19G 109.5 . . ? C17C C19C H19H 109.5 . . ? H19G C19C H19H 109.5 . . ? C17C C19C H19I 109.5 . . ? H19G C19C H19I 109.5 . . ? H19H C19C H19I 109.5 . . ? C26C C21C C22C 117.7(3) . . ? C26C C21C C2C 120.5(3) . . ? C22C C21C C2C 121.9(3) . . ? C23C C22C O2C 125.1(3) . . ? C23C C22C C21C 120.2(3) . . ? O2C C22C C21C 114.7(3) . . ? C22C C23C C24C 120.2(3) . . ? C22C C23C H23C 119.9 . . ? C24C C23C H23C 119.9 . . ? C23C C24C C25C 121.5(3) . . ? C23C C24C H24C 119.2 . . ? C25C C24C H24C 119.2 . . ? C24C C25C C26C 116.9(3) . . ? C24C C25C C27C 121.5(3) . . ? C26C C25C C27C 121.6(3) . . ? C25C C26C C21C 123.3(3) . . ? C25C C26C H26C 118.3 . . ? C21C C26C H26C 118.3 . . ? C25C C27C C29C 112.1(3) . . ? C25C C27C C28C 111.3(3) . . ? C29C C27C C28C 110.1(3) . . ? C25C C27C H27C 107.7 . . ? C29C C27C H27C 107.7 . . ? C28C C27C H27C 107.7 . . ? C27C C28C H28G 109.5 . . ? C27C C28C H28H 109.5 . . ? H28G C28C H28H 109.5 . . ? C27C C28C H28I 109.5 . . ? H28G C28C H28I 109.5 . . ? H28H C28C H28I 109.5 . . ? C27C C29C H29G 109.5 . . ? C27C C29C H29H 109.5 . . ? H29G C29C H29H 109.5 . . ? C27C C29C H29I 109.5 . . ? H29G C29C H29I 109.5 . . ? H29H C29C H29I 109.5 . . ? C36C C31C C32C 119.0(3) . . ? C36C C31C C3C 120.1(3) . . ? C32C C31C C3C 120.8(3) . . ? O3C C32C C33C 124.6(3) . . ? O3C C32C C31C 115.3(3) . . ? C33C C32C C31C 120.1(3) . . ? C32C C33C C34C 119.6(3) . . ? C32C C33C H33C 120.2 . . ? C34C C33C H33C 120.2 . . ? C35C C34C C33C 121.5(3) . . ? C35C C34C H34C 119.2 . . ? C33C C34C H34C 119.2 . . ? C34C C35C C36C 117.2(3) . . ? C34C C35C C37C 121.8(3) . . ? C36C C35C C37C 121.0(3) . . ? C31C C36C C35C 122.5(3) . . ? C31C C36C H36C 118.7 . . ? C35C C36C H36C 118.7 . . ? C35C C37C C39C 111.1(3) . . ? C35C C37C C38C 111.9(3) . . ? C39C C37C C38C 111.7(3) . . ? C35C C37C H37C 107.3 . . ? C39C C37C H37C 107.3 . . ? C38C C37C H37C 107.3 . . ? C37C C38C H38G 109.5 . . ? C37C C38C H38H 109.5 . . ? H38G C38C H38H 109.5 . . ? C37C C38C H38I 109.5 . . ? H38G C38C H38I 109.5 . . ? H38H C38C H38I 109.5 . . ? C37C C39C H39G 109.5 . . ? C37C C39C H39H 109.5 . . ? H39G C39C H39H 109.5 . . ? C37C C39C H39I 109.5 . . ? H39G C39C H39I 109.5 . . ? H39H C39C H39I 109.5 . . ? C46C C41C C42C 118.1(3) . . ? C46C C41C C4C 119.5(3) . . ? C42C C41C C4C 122.4(3) . . ? O4C C42C C43C 123.7(3) . . ? O4C C42C C41C 116.4(3) . . ? C43C C42C C41C 120.0(3) . . ? C42C C43C C44C 119.6(3) . . ? C42C C43C H43C 120.2 . . ? C44C C43C H43C 120.2 . . ? C45C C44C C43C 122.6(3) . . ? C45C C44C H44C 118.7 . . ? C43C C44C H44C 118.7 . . ? C44C C45C C46C 116.5(3) . . ? C44C C45C C47C 121.5(3) . . ? C46C C45C C47C 122.0(3) . . ? C41C C46C C45C 123.2(3) . . ? C41C C46C H46C 118.4 . . ? C45C C46C H46C 118.4 . . ? C45C C47C C48C 112.2(3) . . ? C45C C47C C49C 111.8(3) . . ? C48C C47C C49C 110.3(3) . . ? C45C C47C H47C 107.4 . . ? C48C C47C H47C 107.4 . . ? C49C C47C H47C 107.4 . . ? C47C C48C H48G 109.5 . . ? C47C C48C H48H 109.5 . . ? H48G C48C H48H 109.5 . . ? C47C C48C H48I 109.5 . . ? H48G C48C H48I 109.5 . . ? H48H C48C H48I 109.5 . . ? C47C C49C H49G 109.5 . . ? C47C C49C H49H 109.5 . . ? H49G C49C H49H 109.5 . . ? C47C C49C H49I 109.5 . . ? H49G C49C H49I 109.5 . . ? H49H C49C H49I 109.5 . . ? C56C C51C C52C 117.5(3) . . ? C56C C51C C5C 120.3(3) . . ? C52C C51C C5C 122.1(3) . . ? O5C C52C C53C 125.0(3) . . ? O5C C52C C51C 114.7(3) . . ? C53C C52C C51C 120.2(3) . . ? C54C C53C C52C 120.6(3) . . ? C54C C53C H53C 119.7 . . ? C52C C53C H53C 119.7 . . ? C53C C54C C55C 121.0(3) . . ? C53C C54C H54C 119.5 . . ? C55C C54C H54C 119.5 . . ? C54C C55C C56C 117.5(3) . . ? C54C C55C C57C 122.2(3) . . ? C56C C55C C57C 120.3(3) . . ? C51C C56C C55C 123.1(3) . . ? C51C C56C H56C 118.4 . . ? C55C C56C H56C 118.4 . . ? C58C C57C C55C 111.0(3) . . ? C58C C57C C59C 109.8(3) . . ? C55C C57C C59C 111.9(3) . . ? C58C C57C H57C 108.0 . . ? C55C C57C H57C 108.0 . . ? C59C C57C H57C 108.0 . . ? C57C C58C H58G 109.5 . . ? C57C C58C H58H 109.5 . . ? H58G C58C H58H 109.5 . . ? C57C C58C H58I 109.5 . . ? H58G C58C H58I 109.5 . . ? H58H C58C H58I 109.5 . . ? C57C C59C H59G 109.5 . . ? C57C C59C H59H 109.5 . . ? H59G C59C H59H 109.5 . . ? C57C C59C H59I 109.5 . . ? H59G C59C H59I 109.5 . . ? H59H C59C H59I 109.5 . . ? C62C C61C C66C 118.1(4) . . ? C62C C61C C6C 122.3(4) . . ? C66C C61C C6C 119.6(3) . . ? C61C C62C O6C 115.6(4) . . ? C61C C62C C63C 120.3(5) . . ? O6C C62C C63C 124.0(4) . . ? C64C C63C C62C 116.8(5) . . ? C64C C63C H63C 121.6 . . ? C62C C63C H63C 121.6 . . ? C65C C64C C63C 124.8(5) . . ? C65C C64C H64C 117.6 . . ? C63C C64C H64C 117.6 . . ? C64C C65C C66C 115.6(5) . . ? C64C C65C C67C 122.0(5) . . ? C66C C65C C67C 122.3(6) . . ? C65C C66C C61C 124.3(5) . . ? C65C C66C H66C 117.9 . . ? C61C C66C H66C 117.9 . . ? C68C C67C C65C 107.2(5) . . ? C68C C67C C69C 110.1(6) . . ? C65C C67C C69C 113.6(5) . . ? C68C C67C H67C 108.6 . . ? C65C C67C H67C 108.6 . . ? C69C C67C H67C 108.6 . . ? C67C C68C H68G 109.5 . . ? C67C C68C H68H 109.5 . . ? H68G C68C H68H 109.5 . . ? C67C C68C H68I 109.5 . . ? H68G C68C H68I 109.5 . . ? H68H C68C H68I 109.5 . . ? C67C C69C H69G 109.5 . . ? C67C C69C H69H 109.5 . . ? H69G C69C H69H 109.5 . . ? C67C C69C H69I 109.5 . . ? H69G C69C H69I 109.5 . . ? H69H C69C H69I 109.5 . . ? O1C C71C C72C 110.5(3) . . ? O1C C71C H71E 109.5 . . ? C72C C71C H71E 109.5 . . ? O1C C71C H71F 109.5 . . ? C72C C71C H71F 109.5 . . ? H71E C71C H71F 108.1 . . ? C71C C72C C73C 116.2(3) . . ? C71C C72C H72E 108.2 . . ? C73C C72C H72E 108.2 . . ? C71C C72C H72F 108.2 . . ? C73C C72C H72F 108.2 . . ? H72E C72C H72F 107.4 . . ? C74C C73C C72C 116.1(3) . . ? C74C C73C H73E 108.3 . . ? C72C C73C H73E 108.3 . . ? C74C C73C H73F 108.3 . . ? C72C C73C H73F 108.3 . . ? H73E C73C H73F 107.4 . . ? O2C C74C C73C 114.5(3) . . ? O2C C74C H74E 108.6 . . ? C73C C74C H74E 108.6 . . ? O2C C74C H74F 108.6 . . ? C73C C74C H74F 108.6 . . ? H74E C74C H74F 107.6 . . ? O3C C81C C82C 114.1(3) . . ? O3C C81C H81E 108.7 . . ? C82C C81C H81E 108.7 . . ? O3C C81C H81F 108.7 . . ? C82C C81C H81F 108.7 . . ? H81E C81C H81F 107.6 . . ? C81C C82C C83C 116.4(3) . . ? C81C C82C H82E 108.2 . . ? C83C C82C H82E 108.2 . . ? C81C C82C H82F 108.2 . . ? C83C C82C H82F 108.2 . . ? H82E C82C H82F 107.3 . . ? C84C C83C C82C 115.5(3) . . ? C84C C83C H83E 108.4 . . ? C82C C83C H83E 108.4 . . ? C84C C83C H83F 108.4 . . ? C82C C83C H83F 108.4 . . ? H83E C83C H83F 107.5 . . ? O4C C84C C83C 111.2(3) . . ? O4C C84C H84E 109.4 . . ? C83C C84C H84E 109.4 . . ? O4C C84C H84F 109.4 . . ? C83C C84C H84F 109.4 . . ? H84E C84C H84F 108.0 . . ? O5C C91C C92C 114.9(4) . . ? O5C C91C H91E 108.5 . . ? C92C C91C H91E 108.5 . . ? O5C C91C H91F 108.5 . . ? C92C C91C H91F 108.5 . . ? H91E C91C H91F 107.5 . . ? C91C C92C C93C 118.0(4) . . ? C91C C92C H92E 107.8 . . ? C93C C92C H92E 107.8 . . ? C91C C92C H92F 107.8 . . ? C93C C92C H92F 107.8 . . ? H92E C92C H92F 107.1 . . ? C94C C93C C92C 117.6(4) . . ? C94C C93C H93E 107.9 . . ? C92C C93C H93E 107.9 . . ? C94C C93C H93F 107.9 . . ? C92C C93C H93F 107.9 . . ? H93E C93C H93F 107.2 . . ? O6C C94C C93C 108.9(4) . . ? O6C C94C H94E 109.9 . . ? C93C C94C H94E 109.9 . . ? O6C C94C H94F 109.9 . . ? C93C C94C H94F 109.9 . . ? H94E C94C H94F 108.3 . . ? N1S C1S C2S 178.6(5) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N2S C3S C4S 178.6(5) . . ? C3S C4S H4SA 110(2) . . ? C3S C4S H4SB 113(2) . . ? H4SA C4S H4SB 105(3) . . ? C3S C4S H4SC 109(3) . . ? H4SA C4S H4SC 114(4) . . ? H4SB C4S H4SC 105(3) . . ? N3S C5S C6S 178.7(6) . . ? C5S C6S H6S1 109.5 . . ? C5S C6S H6S2 109.5 . . ? H6S1 C6S H6S2 109.5 . . ? C5S C6S H6S3 109.5 . . ? H6S1 C6S H6S3 109.5 . . ? H6S2 C6S H6S3 109.5 . . ? N4S C7S C8S 177.7(5) . . ? C7S C8S H8S1 109.5 . . ? C7S C8S H8S2 109.5 . . ? H8S1 C8S H8S2 109.5 . . ? C7S C8S H8S3 109.5 . . ? H8S1 C8S H8S3 109.5 . . ? H8S2 C8S H8S3 109.5 . . ? N5S C9S C10S 175.3(9) . . ? C9S C10S H10A 109.5 . . ? C9S C10S H10B 109.5 . . ? H10A C10S H10B 109.5 . . ? C9S C10S H10C 109.5 . . ? H10A C10S H10C 109.5 . . ? H10B C10S H10C 109.5 . . ? N6S C11S C12S 176.6(6) . . ? C11S C12S H12A 109.5 . . ? C11S C12S H12B 109.5 . . ? H12A C12S H12B 109.5 . . ? C11S C12S H12C 109.5 . . ? H12A C12S H12C 109.5 . . ? H12B C12S H12C 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 C6A C1A C2A C3A -1.2(4) . . . . ? C11A C1A C2A C3A -179.3(3) . . . . ? C6A C1A C2A C21A 176.9(3) . . . . ? C11A C1A C2A C21A -1.2(4) . . . . ? C1A C2A C3A C4A 1.3(4) . . . . ? C21A C2A C3A C4A -176.9(3) . . . . ? C1A C2A C3A C31A -173.1(3) . . . . ? C21A C2A C3A C31A 8.7(4) . . . . ? C2A C3A C4A C5A -0.3(4) . . . . ? C31A C3A C4A C5A 174.1(3) . . . . ? C2A C3A C4A C41A -176.7(3) . . . . ? C31A C3A C4A C41A -2.3(4) . . . . ? C3A C4A C5A C6A -0.8(4) . . . . ? C41A C4A C5A C6A 175.4(3) . . . . ? C3A C4A C5A C51A -177.0(3) . . . . ? C41A C4A C5A C51A -0.8(4) . . . . ? C2A C1A C6A C5A 0.1(4) . . . . ? C11A C1A C6A C5A 178.2(3) . . . . ? C2A C1A C6A C61A 176.2(3) . . . . ? C11A C1A C6A C61A -5.7(4) . . . . ? C4A C5A C6A C1A 0.9(4) . . . . ? C51A C5A C6A C1A 177.0(3) . . . . ? C4A C5A C6A C61A -175.0(3) . . . . ? C51A C5A C6A C61A 1.1(4) . . . . ? C6A C1A C11A C16A -106.7(3) . . . . ? C2A C1A C11A C16A 71.4(4) . . . . ? C6A C1A C11A C12A 73.9(4) . . . . ? C2A C1A C11A C12A -108.0(3) . . . . ? C71A O1A C12A C13A -11.3(4) . . . . ? C71A O1A C12A C11A 168.7(3) . . . . ? C16A C11A C12A C13A 2.8(5) . . . . ? C1A C11A C12A C13A -177.8(3) . . . . ? C16A C11A C12A O1A -177.3(3) . . . . ? C1A C11A C12A O1A 2.2(4) . . . . ? O1A C12A C13A C14A 178.0(3) . . . . ? C11A C12A C13A C14A -2.0(5) . . . . ? C12A C13A C14A C15A -0.5(5) . . . . ? C13A C14A C15A C16A 2.1(5) . . . . ? C13A C14A C15A C17A -176.7(3) . . . . ? C14A C15A C16A C11A -1.3(5) . . . . ? C17A C15A C16A C11A 177.5(3) . . . . ? C12A C11A C16A C15A -1.1(5) . . . . ? C1A C11A C16A C15A 179.5(3) . . . . ? C14A C15A C17A C19A 122.7(4) . . . . ? C16A C15A C17A C19A -56.1(4) . . . . ? C14A C15A C17A C18A -112.1(4) . . . . ? C16A C15A C17A C18A 69.1(4) . . . . ? C3A C2A C21A C26A 63.3(4) . . . . ? C1A C2A C21A C26A -114.8(3) . . . . ? C3A C2A C21A C22A -112.6(3) . . . . ? C1A C2A C21A C22A 69.2(4) . . . . ? C74A O2A C22A C23A 1.0(4) . . . . ? C74A O2A C22A C21A 179.2(3) . . . . ? C26A C21A C22A O2A -177.7(3) . . . . ? C2A C21A C22A O2A -1.8(4) . . . . ? C26A C21A C22A C23A 0.5(5) . . . . ? C2A C21A C22A C23A 176.5(3) . . . . ? O2A C22A C23A C24A 177.3(3) . . . . ? C21A C22A C23A C24A -0.8(5) . . . . ? C22A C23A C24A C25A -0.1(5) . . . . ? C23A C24A C25A C26A 1.3(5) . . . . ? C23A C24A C25A C27A -177.7(3) . . . . ? C22A C21A C26A C25A 0.7(5) . . . . ? C2A C21A C26A C25A -175.4(3) . . . . ? C24A C25A C26A C21A -1.6(5) . . . . ? C27A C25A C26A C21A 177.4(3) . . . . ? C24A C25A C27A C28A -108.9(4) . . . . ? C26A C25A C27A C28A 72.2(4) . . . . ? C24A C25A C27A C29A 125.4(4) . . . . ? C26A C25A C27A C29A -53.5(5) . . . . ? C2A C3A C31A C36A 64.2(4) . . . . ? C4A C3A C31A C36A -110.3(3) . . . . ? C2A C3A C31A C32A -114.5(3) . . . . ? C4A C3A C31A C32A 71.1(4) . . . . ? C81A O3A C32A C33A -1.2(5) . . . . ? C81A O3A C32A C31A 178.2(3) . . . . ? C36A C31A C32A O3A 179.4(3) . . . . ? C3A C31A C32A O3A -1.9(4) . . . . ? C36A C31A C32A C33A -1.1(5) . . . . ? C3A C31A C32A C33A 177.5(3) . . . . ? O3A C32A C33A C34A -180.0(3) . . . . ? C31A C32A C33A C34A 0.6(5) . . . . ? C32A C33A C34A C35A 0.6(5) . . . . ? C33A C34A C35A C36A -1.2(5) . . . . ? C33A C34A C35A C37A 177.1(3) . . . . ? C34A C35A C36A C31A 0.7(5) . . . . ? C37A C35A C36A C31A -177.7(3) . . . . ? C32A C31A C36A C35A 0.5(5) . . . . ? C3A C31A C36A C35A -178.3(3) . . . . ? C36A C35A C37A C38A -58.2(4) . . . . ? C34A C35A C37A C38A 123.6(4) . . . . ? C36A C35A C37A C39A 64.4(4) . . . . ? C34A C35A C37A C39A -113.8(4) . . . . ? C5A C4A C41A C42A 75.5(4) . . . . ? C3A C4A C41A C42A -108.3(3) . . . . ? C5A C4A C41A C46A -108.5(3) . . . . ? C3A C4A C41A C46A 67.8(4) . . . . ? C84A O4A C42A C43A -11.7(5) . . . . ? C84A O4A C42A C41A 167.4(3) . . . . ? C46A C41A C42A O4A -176.6(3) . . . . ? C4A C41A C42A O4A -0.4(4) . . . . ? C46A C41A C42A C43A 2.5(5) . . . . ? C4A C41A C42A C43A 178.7(3) . . . . ? O4A C42A C43A C44A 176.6(3) . . . . ? C41A C42A C43A C44A -2.4(5) . . . . ? C42A C43A C44A C45A 0.4(5) . . . . ? C43A C44A C45A C46A 1.5(5) . . . . ? C43A C44A C45A C47A -174.5(3) . . . . ? C44A C45A C46A C41A -1.3(5) . . . . ? C47A C45A C46A C41A 174.7(3) . . . . ? C42A C41A C46A C45A -0.6(5) . . . . ? C4A C41A C46A C45A -176.9(3) . . . . ? C46A C45A C47A C48A 131.7(3) . . . . ? C44A C45A C47A C48A -52.4(4) . . . . ? C46A C45A C47A C49A -103.8(4) . . . . ? C44A C45A C47A C49A 72.1(4) . . . . ? C6A C5A C51A C52A 65.6(4) . . . . ? C4A C5A C51A C52A -118.3(3) . . . . ? C6A C5A C51A C56A -115.8(3) . . . . ? C4A C5A C51A C56A 60.3(4) . . . . ? C91A O5A C52A C53A -11.3(4) . . . . ? C91A O5A C52A C51A 169.3(3) . . . . ? C56A C51A C52A O5A -179.8(3) . . . . ? C5A C51A C52A O5A -1.2(4) . . . . ? C56A C51A C52A C53A 0.8(5) . . . . ? C5A C51A C52A C53A 179.4(3) . . . . ? O5A C52A C53A C54A -179.3(3) . . . . ? C51A C52A C53A C54A 0.1(5) . . . . ? C52A C53A C54A C55A -0.6(5) . . . . ? C53A C54A C55A C56A 0.2(5) . . . . ? C53A C54A C55A C57A -179.3(3) . . . . ? C54A C55A C56A C51A 0.7(5) . . . . ? C57A C55A C56A C51A -179.8(3) . . . . ? C52A C51A C56A C55A -1.2(5) . . . . ? C5A C51A C56A C55A -179.9(3) . . . . ? C54A C55A C57A C58A 150.1(3) . . . . ? C56A C55A C57A C58A -29.3(5) . . . . ? C54A C55A C57A C59A -84.5(4) . . . . ? C56A C55A C57A C59A 96.0(4) . . . . ? C1A C6A C61A C66A -107.6(3) . . . . ? C5A C6A C61A C66A 68.4(4) . . . . ? C1A C6A C61A C62A 70.7(4) . . . . ? C5A C6A C61A C62A -113.3(3) . . . . ? C94A O6A C62A C63A -17.0(4) . . . . ? C94A O6A C62A C61A 163.7(3) . . . . ? C66A C61A C62A O6A -177.3(3) . . . . ? C6A C61A C62A O6A 4.4(4) . . . . ? C66A C61A C62A C63A 3.4(5) . . . . ? C6A C61A C62A C63A -174.9(3) . . . . ? O6A C62A C63A C64A 178.5(3) . . . . ? C61A C62A C63A C64A -2.2(5) . . . . ? C62A C63A C64A C65A -0.9(5) . . . . ? C63A C64A C65A C66A 2.6(5) . . . . ? C63A C64A C65A C67A -177.5(3) . . . . ? C62A C61A C66A C65A -1.6(5) . . . . ? C6A C61A C66A C65A 176.7(3) . . . . ? C64A C65A C66A C61A -1.3(5) . . . . ? C67A C65A C66A C61A 178.7(3) . . . . ? C64A C65A C67A C69A -98.9(4) . . . . ? C66A C65A C67A C69A 81.0(4) . . . . ? C64A C65A C67A C68A 136.9(3) . . . . ? C66A C65A C67A C68A -43.2(4) . . . . ? C12A O1A C71A C72A -68.8(4) . . . . ? O1A C71A C72A C73A -60.2(4) . . . . ? C71A C72A C73A C74A 100.5(4) . . . . ? C22A O2A C74A C73A 174.3(3) . . . . ? C72A C73A C74A O2A -77.3(4) . . . . ? C32A O3A C81A C82A 172.1(3) . . . . ? O3A C81A C82A C83A -77.3(4) . . . . ? C81A C82A C83A C84A 99.2(4) . . . . ? C42A O4A C84A C83A -66.4(4) . . . . ? C82A C83A C84A O4A -58.2(4) . . . . ? C52A O5A C91A C92A 174.0(3) . . . . ? O5A C91A C92A C93A -72.8(4) . . . . ? C91A C92A C93A C94A 105.7(3) . . . . ? C62A O6A C94A C93A -69.3(4) . . . . ? C92A C93A C94A O6A -62.4(4) . . . . ? C6B C1B C2B C3B 1.4(4) . . . . ? C11B C1B C2B C3B -176.2(3) . . . . ? C6B C1B C2B C21B 179.4(3) . . . . ? C11B C1B C2B C21B 1.8(4) . . . . ? C1B C2B C3B C4B 0.1(4) . . . . ? C21B C2B C3B C4B -178.0(3) . . . . ? C1B C2B C3B C31B -177.7(3) . . . . ? C21B C2B C3B C31B 4.2(4) . . . . ? C2B C3B C4B C5B -1.2(4) . . . . ? C31B C3B C4B C5B 176.5(3) . . . . ? C2B C3B C4B C41B -176.9(3) . . . . ? C31B C3B C4B C41B 0.8(4) . . . . ? C3B C4B C5B C6B 0.9(4) . . . . ? C41B C4B C5B C6B 176.5(3) . . . . ? C3B C4B C5B C51B -176.3(3) . . . . ? C41B C4B C5B C51B -0.7(4) . . . . ? C4B C5B C6B C1B 0.6(4) . . . . ? C51B C5B C6B C1B 177.8(3) . . . . ? C4B C5B C6B C61B -176.7(3) . . . . ? C51B C5B C6B C61B 0.4(4) . . . . ? C2B C1B C6B C5B -1.8(4) . . . . ? C11B C1B C6B C5B 175.8(3) . . . . ? C2B C1B C6B C61B 175.6(3) . . . . ? C11B C1B C6B C61B -6.8(4) . . . . ? C2B C1B C11B C16B 115.9(3) . . . . ? C6B C1B C11B C16B -61.7(4) . . . . ? C2B C1B C11B C12B -65.6(4) . . . . ? C6B C1B C11B C12B 116.8(3) . . . . ? C71B O1B C12B C13B -2.1(5) . . . . ? C71B O1B C12B C11B 179.8(3) . . . . ? C16B C11B C12B C13B -0.4(5) . . . . ? C1B C11B C12B C13B -178.9(3) . . . . ? C16B C11B C12B O1B 177.8(3) . . . . ? C1B C11B C12B O1B -0.7(4) . . . . ? O1B C12B C13B C14B -176.9(3) . . . . ? C11B C12B C13B C14B 1.2(5) . . . . ? C12B C13B C14B C15B -0.7(5) . . . . ? C13B C14B C15B C16B -0.6(5) . . . . ? C13B C14B C15B C17B 179.7(3) . . . . ? C12B C11B C16B C15B -0.9(5) . . . . ? C1B C11B C16B C15B 177.6(3) . . . . ? C14B C15B C16B C11B 1.4(5) . . . . ? C17B C15B C16B C11B -178.9(3) . . . . ? C14B C15B C17B C19B 99.8(4) . . . . ? C16B C15B C17B C19B -79.9(4) . . . . ? C14B C15B C17B C18B -135.2(4) . . . . ? C16B C15B C17B C18B 45.2(5) . . . . ? C1B C2B C21B C26B -70.0(4) . . . . ? C3B C2B C21B C26B 108.0(3) . . . . ? C1B C2B C21B C22B 111.3(3) . . . . ? C3B C2B C21B C22B -70.7(4) . . . . ? C74B O2B C22B C23B 13.7(4) . . . . ? C74B O2B C22B C21B -167.3(3) . . . . ? C26B C21B C22B C23B -5.2(4) . . . . ? C2B C21B C22B C23B 173.4(3) . . . . ? C26B C21B C22B O2B 175.7(3) . . . . ? C2B C21B C22B O2B -5.7(4) . . . . ? O2B C22B C23B C24B -177.0(3) . . . . ? C21B C22B C23B C24B 4.0(5) . . . . ? C22B C23B C24B C25B 0.6(5) . . . . ? C23B C24B C25B C26B -3.8(5) . . . . ? C23B C24B C25B C27B 175.7(3) . . . . ? C24B C25B C26B C21B 2.4(5) . . . . ? C27B C25B C26B C21B -177.0(3) . . . . ? C22B C21B C26B C25B 2.0(5) . . . . ? C2B C21B C26B C25B -176.7(3) . . . . ? C26B C25B C27B C29B -63.2(4) . . . . ? C24B C25B C27B C29B 117.4(4) . . . . ? C26B C25B C27B C28B 61.6(4) . . . . ? C24B C25B C27B C28B -117.8(3) . . . . ? C4B C3B C31B C36B -70.7(4) . . . . ? C2B C3B C31B C36B 107.1(3) . . . . ? C4B C3B C31B C32B 111.5(3) . . . . ? C2B C3B C31B C32B -70.8(4) . . . . ? C81B O3B C32B C33B 14.6(4) . . . . ? C81B O3B C32B C31B -166.5(3) . . . . ? C36B C31B C32B O3B 176.9(3) . . . . ? C3B C31B C32B O3B -5.2(4) . . . . ? C36B C31B C32B C33B -4.2(5) . . . . ? C3B C31B C32B C33B 173.7(3) . . . . ? O3B C32B C33B C34B -178.4(3) . . . . ? C31B C32B C33B C34B 2.8(5) . . . . ? C32B C33B C34B C35B 0.6(5) . . . . ? C33B C34B C35B C36B -2.5(5) . . . . ? C33B C34B C35B C37B 174.9(3) . . . . ? C32B C31B C36B C35B 2.2(5) . . . . ? C3B C31B C36B C35B -175.7(3) . . . . ? C34B C35B C36B C31B 1.0(5) . . . . ? C37B C35B C36B C31B -176.3(3) . . . . ? C34B C35B C37B C38B -103.0(4) . . . . ? C36B C35B C37B C38B 74.3(4) . . . . ? C34B C35B C37B C39B 132.8(3) . . . . ? C36B C35B C37B C39B -50.0(4) . . . . ? C3B C4B C41B C46B 111.9(3) . . . . ? C5B C4B C41B C46B -63.8(4) . . . . ? C3B C4B C41B C42B -65.3(4) . . . . ? C5B C4B C41B C42B 119.1(3) . . . . ? C84B O4B C42B C43B 8.7(4) . . . . ? C84B O4B C42B C41B -172.1(3) . . . . ? C46B C41B C42B O4B -179.7(3) . . . . ? C4B C41B C42B O4B -2.6(4) . . . . ? C46B C41B C42B C43B -0.5(4) . . . . ? C4B C41B C42B C43B 176.6(3) . . . . ? O4B C42B C43B C44B 178.8(3) . . . . ? C41B C42B C43B C44B -0.3(5) . . . . ? C42B C43B C44B C45B 1.2(5) . . . . ? C43B C44B C45B C46B -1.2(5) . . . . ? C43B C44B C45B C47B -179.9(3) . . . . ? C44B C45B C46B C41B 0.3(5) . . . . ? C47B C45B C46B C41B 179.0(3) . . . . ? C42B C41B C46B C45B 0.5(5) . . . . ? C4B C41B C46B C45B -176.7(3) . . . . ? C44B C45B C47B C48B -157.4(3) . . . . ? C46B C45B C47B C48B 23.9(5) . . . . ? C44B C45B C47B C49B 77.7(4) . . . . ? C46B C45B C47B C49B -101.0(4) . . . . ? C6B C5B C51B C56B -64.0(4) . . . . ? C4B C5B C51B C56B 113.1(4) . . . . ? C6B C5B C51B C52B 114.6(3) . . . . ? C4B C5B C51B C52B -68.2(4) . . . . ? C91B O5B C52B C53B 16.9(5) . . . . ? C91B O5B C52B C51B -162.3(3) . . . . ? C56B C51B C52B O5B 174.7(3) . . . . ? C5B C51B C52B O5B -4.0(4) . . . . ? C56B C51B C52B C53B -4.5(5) . . . . ? C5B C51B C52B C53B 176.8(3) . . . . ? O5B C52B C53B C54B -174.6(3) . . . . ? C51B C52B C53B C54B 4.6(5) . . . . ? C52B C53B C54B C55B -0.1(6) . . . . ? C53B C54B C55B C56B -4.0(6) . . . . ? C53B C54B C55B C57B 172.7(4) . . . . ? C52B C51B C56B C55B 0.1(5) . . . . ? C5B C51B C56B C55B 178.9(3) . . . . ? C54B C55B C56B C51B 4.0(5) . . . . ? C57B C55B C56B C51B -172.6(4) . . . . ? C54B C55B C57B C59B 67.7(6) . . . . ? C56B C55B C57B C59B -115.7(5) . . . . ? C54B C55B C57B C58B -158.3(4) . . . . ? C56B C55B C57B C58B 18.3(6) . . . . ? C5B C6B C61B C62B -64.0(4) . . . . ? C1B C6B C61B C62B 118.6(3) . . . . ? C5B C6B C61B C66B 118.5(3) . . . . ? C1B C6B C61B C66B -58.8(4) . . . . ? C94B O6B C62B C63B 3.2(5) . . . . ? C94B O6B C62B C61B -175.4(3) . . . . ? C66B C61B C62B O6B 177.4(3) . . . . ? C6B C61B C62B O6B -0.1(5) . . . . ? C66B C61B C62B C63B -1.3(5) . . . . ? C6B C61B C62B C63B -178.8(3) . . . . ? O6B C62B C63B C64B -177.1(3) . . . . ? C61B C62B C63B C64B 1.5(5) . . . . ? C62B C63B C64B C65B -0.4(6) . . . . ? C63B C64B C65B C66B -0.8(6) . . . . ? C63B C64B C65B C67B 176.8(4) . . . . ? C64B C65B C66B C61B 1.0(5) . . . . ? C67B C65B C66B C61B -176.6(3) . . . . ? C62B C61B C66B C65B 0.1(5) . . . . ? C6B C61B C66B C65B 177.7(3) . . . . ? C64B C65B C67B C69B 117.0(5) . . . . ? C66B C65B C67B C69B -65.5(5) . . . . ? C64B C65B C67B C68B -117.1(5) . . . . ? C66B C65B C67B C68B 60.3(6) . . . . ? C12B O1B C71B C72B -176.9(3) . . . . ? O1B C71B C72B C73B 79.2(4) . . . . ? C71B C72B C73B C74B -97.4(4) . . . . ? C22B O2B C74B C73B 66.6(4) . . . . ? C72B C73B C74B O2B 59.2(4) . . . . ? C32B O3B C81B C82B 68.4(4) . . . . ? O3B C81B C82B C83B 60.8(4) . . . . ? C81B C82B C83B C84B -100.0(4) . . . . ? C42B O4B C84B C83B -172.8(3) . . . . ? C82B C83B C84B O4B 74.2(4) . . . . ? C52B O5B C91B C92B 62.8(4) . . . . ? O5B C91B C92B C93B 59.2(5) . . . . ? C91B C92B C93B C94B -98.5(4) . . . . ? C62B O6B C94B C93B -176.7(3) . . . . ? C92B C93B C94B O6B 75.6(4) . . . . ? C6C C1C C2C C3C 0.3(4) . . . . ? C11C C1C C2C C3C -176.5(3) . . . . ? C6C C1C C2C C21C 178.5(3) . . . . ? C11C C1C C2C C21C 1.7(4) . . . . ? C1C C2C C3C C4C 1.3(4) . . . . ? C21C C2C C3C C4C -176.9(3) . . . . ? C1C C2C C3C C31C -177.5(3) . . . . ? C21C C2C C3C C31C 4.3(4) . . . . ? C2C C3C C4C C5C -2.0(4) . . . . ? C31C C3C C4C C5C 176.8(3) . . . . ? C2C C3C C4C C41C -178.5(3) . . . . ? C31C C3C C4C C41C 0.3(4) . . . . ? C3C C4C C5C C6C 0.9(4) . . . . ? C41C C4C C5C C6C 177.5(3) . . . . ? C3C C4C C5C C51C -176.8(3) . . . . ? C41C C4C C5C C51C -0.2(4) . . . . ? C4C C5C C6C C1C 0.7(5) . . . . ? C51C C5C C6C C1C 178.5(3) . . . . ? C4C C5C C6C C61C -177.0(3) . . . . ? C51C C5C C6C C61C 0.8(5) . . . . ? C2C C1C C6C C5C -1.3(5) . . . . ? C11C C1C C6C C5C 175.6(3) . . . . ? C2C C1C C6C C61C 176.4(3) . . . . ? C11C C1C C6C C61C -6.7(5) . . . . ? C6C C1C C11C C16C -61.5(4) . . . . ? C2C C1C C11C C16C 115.3(3) . . . . ? C6C C1C C11C C12C 115.0(4) . . . . ? C2C C1C C11C C12C -68.2(4) . . . . ? C71C O1C C12C C13C -0.2(5) . . . . ? C71C O1C C12C C11C -177.9(3) . . . . ? C16C C11C C12C O1C 178.3(3) . . . . ? C1C C11C C12C O1C 1.8(4) . . . . ? C16C C11C C12C C13C 0.5(5) . . . . ? C1C C11C C12C C13C -176.1(3) . . . . ? O1C C12C C13C C14C -176.6(3) . . . . ? C11C C12C C13C C14C 1.0(5) . . . . ? C12C C13C C14C C15C -1.4(5) . . . . ? C13C C14C C15C C16C 0.1(5) . . . . ? C13C C14C C15C C17C 178.8(3) . . . . ? C12C C11C C16C C15C -1.8(5) . . . . ? C1C C11C C16C C15C 174.9(3) . . . . ? C14C C15C C16C C11C 1.5(5) . . . . ? C17C C15C C16C C11C -177.2(3) . . . . ? C14C C15C C17C C19C 106.1(4) . . . . ? C16C C15C C17C C19C -75.3(4) . . . . ? C14C C15C C17C C18C -127.9(4) . . . . ? C16C C15C C17C C18C 50.7(5) . . . . ? C3C C2C C21C C26C 108.7(3) . . . . ? C1C C2C C21C C26C -69.5(4) . . . . ? C3C C2C C21C C22C -72.0(4) . . . . ? C1C C2C C21C C22C 109.8(3) . . . . ? C74C O2C C22C C23C 13.5(4) . . . . ? C74C O2C C22C C21C -167.1(3) . . . . ? C26C C21C C22C C23C -4.3(5) . . . . ? C2C C21C C22C C23C 176.5(3) . . . . ? C26C C21C C22C O2C 176.4(3) . . . . ? C2C C21C C22C O2C -2.9(4) . . . . ? O2C C22C C23C C24C -177.1(3) . . . . ? C21C C22C C23C C24C 3.6(5) . . . . ? C22C C23C C24C C25C -0.2(5) . . . . ? C23C C24C C25C C26C -2.4(5) . . . . ? C23C C24C C25C C27C 175.2(3) . . . . ? C24C C25C C26C C21C 1.6(5) . . . . ? C27C C25C C26C C21C -175.9(3) . . . . ? C22C C21C C26C C25C 1.6(5) . . . . ? C2C C21C C26C C25C -179.1(3) . . . . ? C24C C25C C27C C29C 115.5(4) . . . . ? C26C C25C C27C C29C -67.1(4) . . . . ? C24C C25C C27C C28C -120.7(4) . . . . ? C26C C25C C27C C28C 56.8(4) . . . . ? C4C C3C C31C C36C -71.4(4) . . . . ? C2C C3C C31C C36C 107.4(3) . . . . ? C4C C3C C31C C32C 109.6(3) . . . . ? C2C C3C C31C C32C -71.6(4) . . . . ? C81C O3C C32C C33C 12.1(4) . . . . ? C81C O3C C32C C31C -168.1(3) . . . . ? C36C C31C C32C O3C 178.1(3) . . . . ? C3C C31C C32C O3C -2.8(4) . . . . ? C36C C31C C32C C33C -2.0(4) . . . . ? C3C C31C C32C C33C 177.1(3) . . . . ? O3C C32C C33C C34C -179.0(3) . . . . ? C31C C32C C33C C34C 1.1(5) . . . . ? C32C C33C C34C C35C 0.5(5) . . . . ? C33C C34C C35C C36C -1.2(5) . . . . ? C33C C34C C35C C37C 177.6(3) . . . . ? C32C C31C C36C C35C 1.3(5) . . . . ? C3C C31C C36C C35C -177.8(3) . . . . ? C34C C35C C36C C31C 0.3(5) . . . . ? C37C C35C C36C C31C -178.5(3) . . . . ? C34C C35C C37C C39C -108.4(3) . . . . ? C36C C35C C37C C39C 70.4(4) . . . . ? C34C C35C C37C C38C 126.0(3) . . . . ? C36C C35C C37C C38C -55.3(4) . . . . ? C5C C4C C41C C46C -65.1(4) . . . . ? C3C C4C C41C C46C 111.5(3) . . . . ? C5C C4C C41C C42C 115.0(3) . . . . ? C3C C4C C41C C42C -68.5(4) . . . . ? C84C O4C C42C C43C 4.2(4) . . . . ? C84C O4C C42C C41C -175.3(3) . . . . ? C46C C41C C42C O4C -178.7(3) . . . . ? C4C C41C C42C O4C 1.2(4) . . . . ? C46C C41C C42C C43C 1.8(4) . . . . ? C4C C41C C42C C43C -178.3(3) . . . . ? O4C C42C C43C C44C 179.6(3) . . . . ? C41C C42C C43C C44C -0.9(5) . . . . ? C42C C43C C44C C45C -0.3(5) . . . . ? C43C C44C C45C C46C 0.6(5) . . . . ? C43C C44C C45C C47C 179.5(3) . . . . ? C42C C41C C46C C45C -1.5(5) . . . . ? C4C C41C C46C C45C 178.6(3) . . . . ? C44C C45C C46C C41C 0.3(5) . . . . ? C47C C45C C46C C41C -178.6(3) . . . . ? C44C C45C C47C C48C 110.0(4) . . . . ? C46C C45C C47C C48C -71.1(4) . . . . ? C44C C45C C47C C49C -125.4(4) . . . . ? C46C C45C C47C C49C 53.5(4) . . . . ? C6C C5C C51C C56C -63.8(4) . . . . ? C4C C5C C51C C56C 114.0(3) . . . . ? C6C C5C C51C C52C 112.9(4) . . . . ? C4C C5C C51C C52C -69.3(4) . . . . ? C91C O5C C52C C53C 15.3(5) . . . . ? C91C O5C C52C C51C -164.9(3) . . . . ? C56C C51C C52C O5C 177.6(3) . . . . ? C5C C51C C52C O5C 0.8(4) . . . . ? C56C C51C C52C C53C -2.6(5) . . . . ? C5C C51C C52C C53C -179.4(3) . . . . ? O5C C52C C53C C54C -177.2(3) . . . . ? C51C C52C C53C C54C 3.0(5) . . . . ? C52C C53C C54C C55C -0.6(6) . . . . ? C53C C54C C55C C56C -2.0(5) . . . . ? C53C C54C C55C C57C 176.8(3) . . . . ? C52C C51C C56C C55C -0.1(5) . . . . ? C5C C51C C56C C55C 176.7(3) . . . . ? C54C C55C C56C C51C 2.4(5) . . . . ? C57C C55C C56C C51C -176.4(3) . . . . ? C54C C55C C57C C58C 118.1(4) . . . . ? C56C C55C C57C C58C -63.1(5) . . . . ? C54C C55C C57C C59C -118.8(4) . . . . ? C56C C55C C57C C59C 60.0(5) . . . . ? C5C C6C C61C C62C -65.3(5) . . . . ? C1C C6C C61C C62C 116.9(4) . . . . ? C5C C6C C61C C66C 116.9(4) . . . . ? C1C C6C C61C C66C -60.8(4) . . . . ? C66C C61C C62C O6C 177.4(3) . . . . ? C6C C61C C62C O6C -0.4(5) . . . . ? C66C C61C C62C C63C -1.4(5) . . . . ? C6C C61C C62C C63C -179.2(3) . . . . ? C94C O6C C62C C61C -173.5(3) . . . . ? C94C O6C C62C C63C 5.2(5) . . . . ? C61C C62C C63C C64C 2.0(6) . . . . ? O6C C62C C63C C64C -176.7(4) . . . . ? C62C C63C C64C C65C -1.3(7) . . . . ? C63C C64C C65C C66C 0.0(8) . . . . ? C63C C64C C65C C67C 178.4(5) . . . . ? C64C C65C C66C C61C 0.7(7) . . . . ? C67C C65C C66C C61C -177.6(4) . . . . ? C62C C61C C66C C65C 0.0(6) . . . . ? C6C C61C C66C C65C 177.9(4) . . . . ? C64C C65C C67C C68C -98.2(6) . . . . ? C66C C65C C67C C68C 80.1(7) . . . . ? C64C C65C C67C C69C 140.0(6) . . . . ? C66C C65C C67C C69C -41.8(7) . . . . ? C12C O1C C71C C72C -176.2(3) . . . . ? O1C C71C C72C C73C 77.0(4) . . . . ? C71C C72C C73C C74C -99.4(4) . . . . ? C22C O2C C74C C73C 66.8(4) . . . . ? C72C C73C C74C O2C 59.8(4) . . . . ? C32C O3C C81C C82C 68.8(4) . . . . ? O3C C81C C82C C83C 61.6(4) . . . . ? C81C C82C C83C C84C -98.9(4) . . . . ? C42C O4C C84C C83C -173.1(3) . . . . ? C82C C83C C84C O4C 73.4(4) . . . . ? C52C O5C C91C C92C 65.7(5) . . . . ? O5C C91C C92C C93C 52.9(5) . . . . ? C91C C92C C93C C94C -98.9(5) . . . . ? C62C O6C C94C C93C -177.8(4) . . . . ? C92C C93C C94C O6C 79.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.30 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.676 _refine_diff_density_min -0.434 _refine_diff_density_rms 0.047